Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_dmso.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_dmso.log Initial command: /opt/g16/l1.exe "/tmp/Gau-13840.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= 13842. 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=dmso) ---------------------------------------------------------------------- 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=21,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 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=21,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=21/2; 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ 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 = 0.01053 SCF Done: E(RAPF) = -1794.20932238 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01047 -24.77422 -24.76610 -19.19524 -14.47590 Alpha occ. eigenvalues -- -14.41231 -14.38067 -14.37904 -14.37452 -10.31451 Alpha occ. eigenvalues -- -10.31093 -10.30059 -10.29065 -10.28815 -10.27051 Alpha occ. eigenvalues -- -10.26808 -10.26514 -10.26397 -10.26396 -10.25516 Alpha occ. eigenvalues -- -10.24969 -10.24329 -10.24212 -10.24132 -10.23684 Alpha occ. eigenvalues -- -10.23436 -10.23294 -10.23161 -10.23015 -10.22629 Alpha occ. eigenvalues -- -10.20299 -8.02682 -5.97324 -5.96960 -5.96696 Alpha occ. eigenvalues -- -1.25864 -1.25576 -1.12124 -1.06052 -0.99998 Alpha occ. eigenvalues -- -0.93995 -0.93435 -0.89951 -0.89809 -0.87561 Alpha occ. eigenvalues -- -0.84501 -0.82738 -0.81768 -0.79008 -0.78369 Alpha occ. eigenvalues -- -0.78187 -0.76337 -0.74639 -0.68977 -0.67414 Alpha occ. eigenvalues -- -0.65599 -0.65515 -0.65266 -0.64165 -0.62307 Alpha occ. eigenvalues -- -0.61606 -0.60385 -0.58104 -0.57444 -0.56157 Alpha occ. eigenvalues -- -0.55573 -0.55114 -0.53365 -0.53105 -0.51170 Alpha occ. eigenvalues -- -0.50849 -0.49834 -0.49125 -0.48815 -0.48079 Alpha occ. eigenvalues -- -0.47810 -0.47014 -0.46170 -0.45887 -0.45339 Alpha occ. eigenvalues -- -0.44918 -0.44638 -0.44391 -0.44190 -0.43619 Alpha occ. eigenvalues -- -0.42563 -0.41600 -0.41397 -0.40251 -0.39942 Alpha occ. eigenvalues -- -0.38835 -0.38613 -0.38227 -0.37813 -0.37485 Alpha occ. eigenvalues -- -0.37177 -0.37020 -0.36874 -0.36461 -0.35707 Alpha occ. eigenvalues -- -0.34736 -0.33683 -0.31627 -0.30912 -0.30544 Alpha occ. eigenvalues -- -0.30173 -0.29404 -0.28639 -0.28233 -0.28123 Alpha occ. eigenvalues -- -0.27300 -0.25864 -0.23854 Alpha virt. eigenvalues -- -0.06620 -0.03140 -0.01643 -0.01477 -0.00601 Alpha virt. eigenvalues -- -0.00261 0.01406 0.03082 0.03612 0.04320 Alpha virt. eigenvalues -- 0.08321 0.08946 0.10210 0.10734 0.10913 Alpha virt. eigenvalues -- 0.12663 0.13096 0.13214 0.13986 0.14691 Alpha virt. eigenvalues -- 0.15014 0.15320 0.15719 0.15910 0.16965 Alpha virt. eigenvalues -- 0.17351 0.17695 0.17760 0.18224 0.18603 Alpha virt. eigenvalues -- 0.19065 0.20017 0.20262 0.20937 0.21530 Alpha virt. eigenvalues -- 0.21900 0.22273 0.22722 0.23756 0.24486 Alpha virt. eigenvalues -- 0.25201 0.25513 0.26142 0.26994 0.27509 Alpha virt. eigenvalues -- 0.29015 0.30145 0.30302 0.30937 0.32308 Alpha virt. eigenvalues -- 0.33097 0.33561 0.34596 0.35481 0.36825 Alpha virt. eigenvalues -- 0.37736 0.38358 0.39037 0.40226 0.40523 Alpha virt. eigenvalues -- 0.43461 0.43856 0.44988 0.45349 0.48370 Alpha virt. eigenvalues -- 0.48829 0.50128 0.50423 0.51071 0.51961 Alpha virt. eigenvalues -- 0.52097 0.52731 0.52955 0.53519 0.54220 Alpha virt. eigenvalues -- 0.54396 0.54619 0.55011 0.55151 0.56304 Alpha virt. eigenvalues -- 0.57115 0.57510 0.57568 0.58476 0.58587 Alpha virt. eigenvalues -- 0.58929 0.59256 0.59434 0.59879 0.60321 Alpha virt. eigenvalues -- 0.60826 0.61273 0.62076 0.62268 0.63006 Alpha virt. eigenvalues -- 0.63754 0.64843 0.65177 0.65676 0.65751 Alpha virt. eigenvalues -- 0.65911 0.66256 0.66619 0.66805 0.67903 Alpha virt. eigenvalues -- 0.68727 0.70075 0.71145 0.71303 0.72705 Alpha virt. eigenvalues -- 0.72824 0.73916 0.74689 0.75021 0.75917 Alpha virt. eigenvalues -- 0.76986 0.77599 0.78378 0.78665 0.79095 Alpha virt. eigenvalues -- 0.79428 0.80075 0.80121 0.80870 0.81181 Alpha virt. eigenvalues -- 0.81803 0.82303 0.82867 0.83158 0.83955 Alpha virt. eigenvalues -- 0.84195 0.84441 0.84690 0.85838 0.86416 Alpha virt. eigenvalues -- 0.87187 0.87265 0.88066 0.88334 0.88663 Alpha virt. eigenvalues -- 0.89238 0.89784 0.90378 0.90811 0.91616 Alpha virt. eigenvalues -- 0.92771 0.93514 0.94240 0.95237 0.95709 Alpha virt. eigenvalues -- 0.95735 0.96237 0.97624 0.98476 0.98998 Alpha virt. eigenvalues -- 0.99518 1.00047 1.00491 1.02029 1.02672 Alpha virt. eigenvalues -- 1.04034 1.05122 1.05534 1.07490 1.09199 Alpha virt. eigenvalues -- 1.10714 1.11855 1.12743 1.13651 1.14132 Alpha virt. eigenvalues -- 1.15100 1.15660 1.16822 1.17116 1.17986 Alpha virt. eigenvalues -- 1.18822 1.19366 1.21221 1.22025 1.22199 Alpha virt. eigenvalues -- 1.22851 1.23320 1.25298 1.25886 1.27695 Alpha virt. eigenvalues -- 1.28354 1.28592 1.30050 1.30737 1.31296 Alpha virt. eigenvalues -- 1.32757 1.33061 1.34346 1.35249 1.36012 Alpha virt. eigenvalues -- 1.36624 1.37036 1.37311 1.37745 1.37929 Alpha virt. eigenvalues -- 1.38369 1.39058 1.39479 1.40065 1.41434 Alpha virt. eigenvalues -- 1.42936 1.43124 1.43668 1.44606 1.45423 Alpha virt. eigenvalues -- 1.46610 1.47547 1.48481 1.49351 1.50051 Alpha virt. eigenvalues -- 1.51609 1.51741 1.51971 1.53301 1.54318 Alpha virt. eigenvalues -- 1.56772 1.58649 1.59824 1.62787 1.63228 Alpha virt. eigenvalues -- 1.64799 1.65824 1.67930 1.68778 1.70421 Alpha virt. eigenvalues -- 1.71969 1.73435 1.74823 1.75001 1.75709 Alpha virt. eigenvalues -- 1.76517 1.77006 1.77196 1.78241 1.79655 Alpha virt. eigenvalues -- 1.80182 1.80439 1.81039 1.81479 1.81879 Alpha virt. eigenvalues -- 1.81936 1.83132 1.84795 1.85615 1.86252 Alpha virt. eigenvalues -- 1.87174 1.88485 1.89293 1.90089 1.91145 Alpha virt. eigenvalues -- 1.91642 1.92069 1.92600 1.93017 1.93298 Alpha virt. eigenvalues -- 1.93429 1.94132 1.95151 1.95832 1.96528 Alpha virt. eigenvalues -- 1.96706 1.97709 1.98012 1.98230 2.00033 Alpha virt. eigenvalues -- 2.00752 2.00998 2.02614 2.03770 2.05199 Alpha virt. eigenvalues -- 2.05486 2.06159 2.06268 2.06624 2.08388 Alpha virt. eigenvalues -- 2.08627 2.09825 2.10674 2.11233 2.12219 Alpha virt. eigenvalues -- 2.12459 2.12963 2.14540 2.15222 2.16416 Alpha virt. eigenvalues -- 2.17705 2.18543 2.20277 2.21510 2.22397 Alpha virt. eigenvalues -- 2.23040 2.24189 2.24791 2.25765 2.26049 Alpha virt. eigenvalues -- 2.27005 2.27480 2.27985 2.28568 2.29690 Alpha virt. eigenvalues -- 2.30094 2.30994 2.31172 2.32316 2.33237 Alpha virt. eigenvalues -- 2.34869 2.35325 2.35859 2.37176 2.38091 Alpha virt. eigenvalues -- 2.38939 2.39953 2.40019 2.40934 2.41475 Alpha virt. eigenvalues -- 2.42282 2.44038 2.45419 2.45895 2.46901 Alpha virt. eigenvalues -- 2.47952 2.49116 2.49276 2.50175 2.50425 Alpha virt. eigenvalues -- 2.51160 2.52705 2.54041 2.54371 2.55840 Alpha virt. eigenvalues -- 2.57076 2.57162 2.57896 2.58579 2.58843 Alpha virt. eigenvalues -- 2.58968 2.59535 2.60428 2.61287 2.61610 Alpha virt. eigenvalues -- 2.61872 2.64187 2.64799 2.66000 2.66485 Alpha virt. eigenvalues -- 2.67599 2.68829 2.69125 2.69368 2.70074 Alpha virt. eigenvalues -- 2.72055 2.73181 2.75142 2.76076 2.76357 Alpha virt. eigenvalues -- 2.77486 2.78756 2.79631 2.80461 2.82554 Alpha virt. eigenvalues -- 2.83502 2.83641 2.84630 2.87216 2.89054 Alpha virt. eigenvalues -- 2.90010 2.91605 2.91694 2.94247 2.94805 Alpha virt. eigenvalues -- 2.96855 2.98584 3.01862 3.04757 3.05523 Alpha virt. eigenvalues -- 3.06101 3.07439 3.09303 3.10932 3.13276 Alpha virt. eigenvalues -- 3.14345 3.18547 3.19353 3.20112 3.20527 Alpha virt. eigenvalues -- 3.24562 3.26200 3.26956 3.31242 3.32595 Alpha virt. eigenvalues -- 3.36345 3.36815 3.39545 3.40919 3.46361 Alpha virt. eigenvalues -- 3.47534 3.48317 3.48763 3.50624 3.52740 Alpha virt. eigenvalues -- 3.54953 3.56785 3.57821 3.78960 3.80018 Alpha virt. eigenvalues -- 3.84514 3.97475 4.03384 4.06504 4.08152 Alpha virt. eigenvalues -- 4.09424 4.10982 4.14950 4.15695 4.16408 Alpha virt. eigenvalues -- 4.18334 4.19684 4.23453 4.29351 4.32877 Alpha virt. eigenvalues -- 4.36869 4.37759 4.42364 4.43569 4.44178 Alpha virt. eigenvalues -- 4.44892 4.49260 4.54012 4.60306 4.64841 Alpha virt. eigenvalues -- 4.65156 4.77171 4.87431 4.91872 5.33160 Alpha virt. eigenvalues -- 5.70660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.335993 -0.000055 -0.000000 -0.000011 0.000006 -0.082878 2 F -0.000055 9.102693 -0.000001 0.000014 -0.000524 -0.000000 3 F -0.000000 -0.000001 9.081967 0.000000 -0.000000 -0.000000 4 O -0.000011 0.000014 0.000000 8.231982 -0.005519 0.003678 5 N 0.000006 -0.000524 -0.000000 -0.005519 6.760344 0.000010 6 N -0.082878 -0.000000 -0.000000 0.003678 0.000010 6.903320 7 N -0.000002 -0.000003 -0.000000 -0.018209 0.257255 0.000003 8 N 0.000000 0.000002 -0.000000 -0.000017 -0.074810 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001673 0.000775 0.000000 0.223049 -0.036650 -0.003219 11 C -0.064547 -0.006022 -0.000000 -0.064193 0.003786 -0.063915 12 C 0.002363 -0.003622 -0.000000 -0.043716 0.227796 -0.003997 13 C -0.000198 -0.058802 0.000021 -0.055366 -0.008891 0.000048 14 C 0.003221 0.000092 -0.000000 -0.004043 -0.000083 -0.006491 15 C 0.294205 -0.000036 0.000000 -0.003638 0.000316 0.438604 16 C -0.000064 0.272159 0.003354 0.003107 -0.000172 -0.000001 17 C 0.000004 0.002983 0.003240 -0.008235 0.000937 0.000002 18 C -0.087647 -0.000000 -0.000000 0.000320 -0.000005 0.428668 19 C -0.000001 -0.037202 -0.037337 -0.000052 -0.000040 0.000000 20 C -0.000000 -0.000024 -0.041221 0.000925 -0.000000 0.000000 21 C -0.000001 0.000089 0.000000 -0.000229 0.384787 -0.000000 22 C 0.317795 0.000000 0.000000 -0.000010 -0.000000 -0.111905 23 C -0.000000 0.002574 0.288127 -0.000016 0.000013 0.000000 24 C 0.003089 -0.000000 -0.000000 0.000017 -0.000000 -0.067282 25 C 0.000000 -0.000000 0.000000 0.000292 -0.108982 -0.000000 26 C 0.000249 0.000000 0.000000 0.000000 0.000000 0.004822 27 C 0.000144 -0.000000 0.000000 -0.000082 0.000000 -0.008934 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000117 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000825 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000011 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001114 0.013361 0.000000 0.003178 -0.000015 0.003791 33 H -0.001609 0.000152 0.000000 -0.000480 -0.037172 0.002251 34 H 0.001331 0.012689 0.000000 0.003446 -0.032979 0.000167 35 H 0.000238 -0.000002 -0.000000 0.007939 -0.000002 0.007439 36 H -0.000180 0.000006 0.000000 -0.000391 -0.000001 0.000256 37 H 0.001101 -0.000000 0.000000 0.000210 0.000001 -0.000338 38 H 0.000013 0.000001 0.000000 0.287016 -0.008828 0.000035 39 H 0.000000 -0.000020 -0.000021 0.021034 0.000048 -0.000000 40 H 0.000000 -0.000493 -0.001570 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000929 0.000004 -0.000001 0.000000 42 H -0.000000 0.000389 0.000000 0.000001 -0.040518 -0.000000 43 H -0.028793 0.000000 -0.000000 -0.000000 0.000000 0.003916 44 H 0.000000 -0.000000 0.000000 0.000005 0.004983 -0.000000 45 H -0.000035 0.000000 0.000000 0.000000 -0.000000 0.000010 46 H 0.000128 -0.000000 -0.000000 0.000367 -0.000000 0.017889 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.001673 -0.064547 0.002363 2 F -0.000003 0.000002 0.000000 0.000775 -0.006022 -0.003622 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018209 -0.000017 -0.000000 0.223049 -0.064193 -0.043716 5 N 0.257255 -0.074810 0.000000 -0.036650 0.003786 0.227796 6 N 0.000003 0.000000 -0.000000 -0.003219 -0.063915 -0.003997 7 N 6.843216 -0.063497 -0.000000 -0.000404 -0.000003 -0.057527 8 N -0.063497 6.760159 0.000000 -0.000180 0.000001 0.005314 9 N -0.000000 0.000000 6.746321 -0.000000 0.000000 0.000000 10 C -0.000404 -0.000180 -0.000000 4.955585 0.346781 0.336310 11 C -0.000003 0.000001 0.000000 0.346781 5.158803 -0.053990 12 C -0.057527 0.005314 0.000000 0.336310 -0.053990 5.070104 13 C -0.001000 -0.000380 -0.000000 0.281828 -0.068228 -0.067955 14 C -0.000001 -0.000000 -0.000000 -0.045517 0.354202 0.005240 15 C -0.000023 -0.000000 0.000000 -0.039058 0.321171 -0.007862 16 C -0.000022 -0.000054 0.000000 -0.051005 -0.000366 -0.004863 17 C 0.000707 -0.000078 -0.000000 -0.041904 -0.003187 0.003557 18 C 0.000000 -0.000000 -0.000000 0.000237 0.004682 -0.000093 19 C 0.000001 -0.000003 0.000000 0.005173 0.000044 -0.000201 20 C -0.000033 0.000005 0.000000 0.005743 -0.000057 -0.000101 21 C -0.105423 0.501957 0.000000 -0.001037 -0.000030 -0.036778 22 C 0.000000 -0.000000 -0.000000 0.000028 0.002683 -0.000192 23 C 0.000002 -0.000000 0.000000 -0.000118 0.000000 0.000009 24 C -0.000000 0.000000 0.000013 -0.000002 -0.000072 0.000014 25 C 0.456292 0.455040 -0.000000 0.000441 0.000010 0.008863 26 C 0.000000 0.000000 -0.000092 -0.000000 0.000003 0.000000 27 C -0.000000 -0.000000 -0.000091 -0.000003 -0.000019 -0.000001 28 C 0.000000 -0.000000 -0.000106 -0.000000 -0.000000 -0.000000 29 C 0.000000 -0.000000 -0.000036 0.000000 -0.000000 -0.000000 30 C 0.000000 0.000000 -0.101144 0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.894482 0.000000 0.000000 0.000000 32 H 0.000005 -0.000000 -0.000000 -0.034548 0.383105 -0.004352 33 H 0.000249 -0.000191 -0.000000 -0.038700 -0.009898 0.379455 34 H 0.003850 0.000224 0.000000 -0.026438 -0.002282 0.370334 35 H 0.000001 0.000000 -0.000000 -0.008075 -0.033012 0.000217 36 H 0.000000 -0.000000 0.000000 -0.006540 -0.032498 0.000076 37 H 0.000000 0.000000 0.000000 0.004641 -0.031241 -0.000062 38 H 0.057105 0.000325 -0.000000 -0.029531 0.006135 -0.008669 39 H 0.000053 -0.000001 -0.000000 -0.013274 -0.000012 0.000541 40 H 0.000000 0.000000 0.000000 -0.000078 0.000002 0.000001 41 H -0.000001 0.000000 0.000000 -0.000090 0.000001 0.000001 42 H 0.002821 -0.029224 0.000000 -0.000029 0.000007 0.001572 43 H 0.000000 -0.000000 0.000000 0.000001 -0.000032 0.000000 44 H -0.047045 -0.040179 -0.000000 0.000002 0.000000 -0.000130 45 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 46 H 0.000000 0.000000 -0.000000 0.000004 -0.000067 -0.000001 47 H -0.000000 -0.000000 0.000539 0.000000 0.000000 -0.000000 48 H -0.000000 -0.000000 0.000520 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S -0.000198 0.003221 0.294205 -0.000064 0.000004 -0.087647 2 F -0.058802 0.000092 -0.000036 0.272159 0.002983 -0.000000 3 F 0.000021 -0.000000 0.000000 0.003354 0.003240 -0.000000 4 O -0.055366 -0.004043 -0.003638 0.003107 -0.008235 0.000320 5 N -0.008891 -0.000083 0.000316 -0.000172 0.000937 -0.000005 6 N 0.000048 -0.006491 0.438604 -0.000001 0.000002 0.428668 7 N -0.001000 -0.000001 -0.000023 -0.000022 0.000707 0.000000 8 N -0.000380 -0.000000 -0.000000 -0.000054 -0.000078 -0.000000 9 N -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C 0.281828 -0.045517 -0.039058 -0.051005 -0.041904 0.000237 11 C -0.068228 0.354202 0.321171 -0.000366 -0.003187 0.004682 12 C -0.067955 0.005240 -0.007862 -0.004863 0.003557 -0.000093 13 C 5.230976 -0.010863 0.005540 0.427522 0.507357 0.000012 14 C -0.010863 5.015630 -0.055213 -0.000638 0.000065 0.000221 15 C 0.005540 -0.055213 5.164919 0.000183 -0.000147 -0.062668 16 C 0.427522 -0.000638 0.000183 4.643788 -0.017566 -0.000000 17 C 0.507357 0.000065 -0.000147 -0.017566 4.964086 -0.000000 18 C 0.000012 0.000221 -0.062668 -0.000000 -0.000000 4.716023 19 C -0.076668 -0.000032 -0.000000 0.443752 -0.034129 0.000000 20 C -0.044187 -0.000066 0.000002 -0.032333 0.446885 -0.000000 21 C 0.002674 0.000000 -0.000007 0.002041 -0.000020 -0.000000 22 C -0.000001 -0.000050 -0.068040 0.000000 -0.000000 0.499933 23 C -0.026073 0.000016 0.000000 -0.005324 -0.014858 0.000000 24 C 0.000000 -0.000005 0.014177 0.000000 -0.000000 0.346205 25 C 0.000300 -0.000000 0.000000 -0.000001 0.000364 -0.000000 26 C 0.000000 -0.000000 -0.000077 -0.000000 -0.000000 -0.047793 27 C -0.000000 -0.000007 -0.000125 0.000000 0.000000 -0.042270 28 C -0.000000 0.000000 0.000003 0.000000 0.000000 0.006497 29 C -0.000000 -0.000000 -0.000025 0.000000 0.000000 0.007093 30 C 0.000000 0.000000 0.000001 -0.000000 -0.000000 0.000564 31 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000001 32 H -0.009094 -0.032947 -0.036491 -0.000024 0.000290 -0.000084 33 H 0.006202 -0.000107 0.004767 0.000152 -0.000087 0.001080 34 H -0.005013 -0.000058 0.000633 0.000687 -0.000446 -0.000007 35 H -0.000253 0.390830 -0.010025 -0.000028 0.000387 0.000071 36 H 0.007572 0.381865 0.005951 0.000556 0.001676 -0.000002 37 H 0.000024 0.385934 -0.002485 0.000037 0.000003 -0.000066 38 H 0.000221 -0.000006 0.000003 0.000021 0.000364 0.000000 39 H -0.037791 0.000384 -0.000024 0.004979 0.370771 -0.000000 40 H 0.004949 0.000000 -0.000000 -0.028973 -0.000149 -0.000000 41 H 0.003528 -0.000001 -0.000000 0.000277 -0.030109 -0.000000 42 H 0.000041 -0.000000 0.000000 0.000116 0.000000 -0.000000 43 H -0.000000 0.000001 0.002401 -0.000000 0.000000 -0.005521 44 H 0.000004 0.000000 -0.000000 0.000000 0.000008 0.000000 45 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.010234 46 H 0.000000 0.000003 -0.000462 -0.000000 0.000000 -0.011130 47 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000161 48 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000156 19 20 21 22 23 24 1 S -0.000001 -0.000000 -0.000001 0.317795 -0.000000 0.003089 2 F -0.037202 -0.000024 0.000089 0.000000 0.002574 -0.000000 3 F -0.037337 -0.041221 0.000000 0.000000 0.288127 -0.000000 4 O -0.000052 0.000925 -0.000229 -0.000010 -0.000016 0.000017 5 N -0.000040 -0.000000 0.384787 -0.000000 0.000013 -0.000000 6 N 0.000000 0.000000 -0.000000 -0.111905 0.000000 -0.067282 7 N 0.000001 -0.000033 -0.105423 0.000000 0.000002 -0.000000 8 N -0.000003 0.000005 0.501957 -0.000000 -0.000000 0.000000 9 N 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000013 10 C 0.005173 0.005743 -0.001037 0.000028 -0.000118 -0.000002 11 C 0.000044 -0.000057 -0.000030 0.002683 0.000000 -0.000072 12 C -0.000201 -0.000101 -0.036778 -0.000192 0.000009 0.000014 13 C -0.076668 -0.044187 0.002674 -0.000001 -0.026073 0.000000 14 C -0.000032 -0.000066 0.000000 -0.000050 0.000016 -0.000005 15 C -0.000000 0.000002 -0.000007 -0.068040 0.000000 0.014177 16 C 0.443752 -0.032333 0.002041 0.000000 -0.005324 0.000000 17 C -0.034129 0.446885 -0.000020 -0.000000 -0.014858 -0.000000 18 C 0.000000 -0.000000 -0.000000 0.499933 0.000000 0.346205 19 C 5.241084 -0.085816 -0.000016 0.000000 0.454535 0.000000 20 C -0.085816 5.088695 0.000011 0.000000 0.503520 -0.000000 21 C -0.000016 0.000011 4.702598 0.000000 -0.000027 -0.000000 22 C 0.000000 0.000000 0.000000 5.464206 -0.000000 -0.074379 23 C 0.454535 0.503520 -0.000027 -0.000000 4.497722 -0.000000 24 C 0.000000 -0.000000 -0.000000 -0.074379 -0.000000 4.851026 25 C -0.000003 -0.000011 -0.127224 0.000000 -0.000001 0.000000 26 C 0.000000 -0.000000 0.000000 -0.019010 0.000000 0.541015 27 C -0.000000 0.000000 0.000000 0.012014 -0.000000 0.490163 28 C -0.000000 0.000000 0.000000 0.000083 -0.000000 -0.028546 29 C -0.000000 0.000000 0.000000 -0.000219 0.000000 -0.032564 30 C 0.000000 -0.000000 -0.000000 0.000004 0.000000 -0.022096 31 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.001069 32 H 0.000055 0.000025 -0.000003 0.000090 -0.000021 0.000003 33 H 0.000003 0.000002 0.001655 -0.000083 -0.000000 -0.000038 34 H 0.000291 0.000005 -0.002240 -0.000040 -0.000009 0.000000 35 H 0.000002 0.000002 -0.000000 0.000031 -0.000000 -0.000027 36 H -0.000126 -0.000019 0.000000 0.000002 -0.000006 -0.000000 37 H -0.000001 0.000002 0.000000 -0.000063 -0.000000 0.000001 38 H 0.000007 -0.000048 0.001229 0.000001 -0.000004 -0.000001 39 H 0.000137 -0.028232 0.000000 0.000000 0.002868 -0.000000 40 H 0.363549 0.005210 0.000001 0.000000 -0.029152 -0.000000 41 H 0.005391 0.373832 -0.000000 0.000000 -0.035172 -0.000000 42 H -0.000013 0.000002 0.392882 -0.000000 -0.000002 -0.000000 43 H -0.000000 -0.000000 -0.000000 0.363710 0.000000 -0.005632 44 H 0.000000 0.000000 0.005958 -0.000000 -0.000000 0.000000 45 H -0.000000 -0.000000 -0.000000 0.004502 0.000000 -0.033942 46 H 0.000000 -0.000000 -0.000000 0.000688 0.000000 -0.041080 47 H -0.000000 0.000000 -0.000000 0.000004 0.000000 0.002593 48 H -0.000000 0.000000 0.000000 0.000001 -0.000000 0.002865 25 26 27 28 29 30 1 S 0.000000 0.000249 0.000144 0.000001 0.000019 -0.000001 2 F -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000292 0.000000 -0.000082 -0.000000 -0.000000 0.000000 5 N -0.108982 0.000000 0.000000 0.000000 0.000000 -0.000000 6 N -0.000000 0.004822 -0.008934 -0.000117 0.000825 -0.000011 7 N 0.456292 0.000000 -0.000000 0.000000 0.000000 0.000000 8 N 0.455040 0.000000 -0.000000 -0.000000 -0.000000 0.000000 9 N -0.000000 -0.000092 -0.000091 -0.000106 -0.000036 -0.101144 10 C 0.000441 -0.000000 -0.000003 -0.000000 0.000000 0.000000 11 C 0.000010 0.000003 -0.000019 -0.000000 -0.000000 0.000000 12 C 0.008863 0.000000 -0.000001 -0.000000 -0.000000 -0.000000 13 C 0.000300 0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 C -0.000000 -0.000000 -0.000007 0.000000 -0.000000 0.000000 15 C 0.000000 -0.000077 -0.000125 0.000003 -0.000025 0.000001 16 C -0.000001 -0.000000 0.000000 0.000000 0.000000 -0.000000 17 C 0.000364 -0.000000 0.000000 0.000000 0.000000 -0.000000 18 C -0.000000 -0.047793 -0.042270 0.006497 0.007093 0.000564 19 C -0.000003 0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 C -0.000011 -0.000000 0.000000 0.000000 0.000000 -0.000000 21 C -0.127224 0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000000 -0.019010 0.012014 0.000083 -0.000219 0.000004 23 C -0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000000 24 C 0.000000 0.541015 0.490163 -0.028546 -0.032564 -0.022096 25 C 4.697290 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 26 C -0.000000 4.963464 -0.064653 0.510414 -0.047939 -0.041960 27 C 0.000000 -0.064653 5.004451 -0.046685 0.484828 -0.038756 28 C -0.000000 0.510414 -0.046685 4.865023 -0.030993 0.532287 29 C -0.000000 -0.047939 0.484828 -0.030993 4.893324 0.528964 30 C -0.000000 -0.041960 -0.038756 0.532287 0.528964 4.931412 31 C 0.000000 0.004989 0.004631 -0.041112 -0.041220 0.245197 32 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000157 -0.000001 -0.000003 -0.000000 0.000000 0.000000 34 H -0.000269 0.000000 0.000000 0.000000 -0.000000 -0.000000 35 H -0.000000 -0.000000 -0.000015 -0.000000 0.000001 0.000000 36 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 37 H -0.000000 -0.000000 0.000001 0.000000 -0.000000 -0.000000 38 H -0.000398 -0.000000 0.000000 -0.000000 0.000000 0.000000 39 H 0.000013 -0.000000 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 0.005552 0.000000 0.000000 0.000000 0.000000 -0.000000 43 H 0.000000 0.002399 -0.000183 0.000073 0.000002 0.000000 44 H 0.404362 -0.000000 0.000000 0.000000 -0.000000 -0.000000 45 H -0.000000 0.374375 0.004561 -0.032156 0.000482 0.003374 46 H -0.000000 0.004590 0.375677 0.000406 -0.033614 0.003550 47 H 0.000000 -0.027272 0.000534 0.379867 0.003838 -0.039702 48 H 0.000000 0.000469 -0.027802 0.003914 0.380525 -0.040633 31 32 33 34 35 36 1 S -0.000000 -0.001114 -0.001609 0.001331 0.000238 -0.000180 2 F 0.000000 0.013361 0.000152 0.012689 -0.000002 0.000006 3 F 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.000000 0.003178 -0.000480 0.003446 0.007939 -0.000391 5 N -0.000000 -0.000015 -0.037172 -0.032979 -0.000002 -0.000001 6 N -0.000000 0.003791 0.002251 0.000167 0.007439 0.000256 7 N -0.000000 0.000005 0.000249 0.003850 0.000001 0.000000 8 N -0.000000 -0.000000 -0.000191 0.000224 0.000000 -0.000000 9 N 0.894482 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000000 -0.034548 -0.038700 -0.026438 -0.008075 -0.006540 11 C 0.000000 0.383105 -0.009898 -0.002282 -0.033012 -0.032498 12 C 0.000000 -0.004352 0.379455 0.370334 0.000217 0.000076 13 C -0.000000 -0.009094 0.006202 -0.005013 -0.000253 0.007572 14 C -0.000000 -0.032947 -0.000107 -0.000058 0.390830 0.381865 15 C 0.000000 -0.036491 0.004767 0.000633 -0.010025 0.005951 16 C 0.000000 -0.000024 0.000152 0.000687 -0.000028 0.000556 17 C -0.000000 0.000290 -0.000087 -0.000446 0.000387 0.001676 18 C -0.000001 -0.000084 0.001080 -0.000007 0.000071 -0.000002 19 C 0.000000 0.000055 0.000003 0.000291 0.000002 -0.000126 20 C -0.000000 0.000025 0.000002 0.000005 0.000002 -0.000019 21 C -0.000000 -0.000003 0.001655 -0.002240 -0.000000 0.000000 22 C -0.000000 0.000090 -0.000083 -0.000040 0.000031 0.000002 23 C 0.000000 -0.000021 -0.000000 -0.000009 -0.000000 -0.000006 24 C 0.001069 0.000003 -0.000038 0.000000 -0.000027 -0.000000 25 C 0.000000 0.000000 0.000157 -0.000269 -0.000000 -0.000000 26 C 0.004989 -0.000000 -0.000001 0.000000 -0.000000 0.000000 27 C 0.004631 0.000000 -0.000003 0.000000 -0.000015 0.000000 28 C -0.041112 0.000000 -0.000000 0.000000 -0.000000 -0.000000 29 C -0.041220 0.000000 0.000000 -0.000000 0.000001 0.000000 30 C 0.245197 0.000000 0.000000 -0.000000 0.000000 -0.000000 31 C 4.661568 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000000 0.551779 0.000262 0.001914 0.004422 -0.002844 33 H -0.000000 0.000262 0.513418 -0.019963 0.000020 -0.000001 34 H -0.000000 0.001914 -0.019963 0.506686 -0.000001 -0.000002 35 H -0.000000 0.004422 0.000020 -0.000001 0.531257 -0.025591 36 H -0.000000 -0.002844 -0.000001 -0.000002 -0.025591 0.552029 37 H 0.000000 -0.004213 -0.000000 -0.000007 -0.027100 -0.026472 38 H -0.000000 -0.000179 0.000497 0.000123 -0.000146 -0.000051 39 H 0.000000 -0.000022 -0.000019 -0.000039 0.000040 0.000009 40 H 0.000000 0.000004 -0.000000 -0.000000 -0.000000 -0.000001 41 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000003 42 H 0.000000 -0.000003 -0.000049 0.001557 -0.000000 -0.000000 43 H 0.000000 -0.000003 -0.000007 0.000000 -0.000000 -0.000000 44 H 0.000000 -0.000000 -0.000003 0.000004 -0.000000 -0.000000 45 H -0.000196 0.000000 -0.000000 0.000000 0.000000 -0.000000 46 H -0.000177 0.000000 0.000028 -0.000000 0.000179 -0.000000 47 H -0.005324 -0.000000 0.000000 -0.000000 0.000000 0.000000 48 H -0.005508 -0.000000 -0.000000 0.000000 -0.000000 0.000000 37 38 39 40 41 42 1 S 0.001101 0.000013 0.000000 0.000000 0.000000 -0.000000 2 F -0.000000 0.000001 -0.000020 -0.000493 0.000001 0.000389 3 F 0.000000 0.000000 -0.000021 -0.001570 -0.000929 0.000000 4 O 0.000210 0.287016 0.021034 0.000000 0.000004 0.000001 5 N 0.000001 -0.008828 0.000048 0.000000 -0.000001 -0.040518 6 N -0.000338 0.000035 -0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.057105 0.000053 0.000000 -0.000001 0.002821 8 N 0.000000 0.000325 -0.000001 0.000000 0.000000 -0.029224 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004641 -0.029531 -0.013274 -0.000078 -0.000090 -0.000029 11 C -0.031241 0.006135 -0.000012 0.000002 0.000001 0.000007 12 C -0.000062 -0.008669 0.000541 0.000001 0.000001 0.001572 13 C 0.000024 0.000221 -0.037791 0.004949 0.003528 0.000041 14 C 0.385934 -0.000006 0.000384 0.000000 -0.000001 -0.000000 15 C -0.002485 0.000003 -0.000024 -0.000000 -0.000000 0.000000 16 C 0.000037 0.000021 0.004979 -0.028973 0.000277 0.000116 17 C 0.000003 0.000364 0.370771 -0.000149 -0.030109 0.000000 18 C -0.000066 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000007 0.000137 0.363549 0.005391 -0.000013 20 C 0.000002 -0.000048 -0.028232 0.005210 0.373832 0.000002 21 C 0.000000 0.001229 0.000000 0.000001 -0.000000 0.392882 22 C -0.000063 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.002868 -0.029152 -0.035172 -0.000002 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000398 0.000013 -0.000000 0.000000 0.005552 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 32 H -0.004213 -0.000179 -0.000022 0.000004 0.000000 -0.000003 33 H -0.000000 0.000497 -0.000019 -0.000000 -0.000000 -0.000049 34 H -0.000007 0.000123 -0.000039 -0.000000 0.000000 0.001557 35 H -0.027100 -0.000146 0.000040 -0.000000 -0.000000 -0.000000 36 H -0.026472 -0.000051 0.000009 -0.000001 -0.000003 -0.000000 37 H 0.553949 0.000003 0.000008 0.000000 0.000000 0.000000 38 H 0.000003 0.344089 -0.000335 -0.000000 0.000001 -0.000019 39 H 0.000008 -0.000335 0.520951 0.000010 -0.004278 0.000000 40 H 0.000000 -0.000000 0.000010 0.507026 -0.000110 0.000003 41 H 0.000000 0.000001 -0.004278 -0.000110 0.521750 -0.000000 42 H 0.000000 -0.000019 0.000000 0.000003 -0.000000 0.464766 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000031 -0.000002 -0.000000 -0.000000 -0.000102 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000007 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.028793 0.000000 -0.000035 0.000128 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000005 0.000000 0.000367 -0.000000 -0.000000 5 N 0.000000 0.004983 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003916 -0.000000 0.000010 0.017889 0.000001 -0.000003 7 N 0.000000 -0.047045 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.040179 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000539 0.000520 10 C 0.000001 0.000002 -0.000000 0.000004 0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000067 0.000000 0.000000 12 C 0.000000 -0.000130 0.000000 -0.000001 -0.000000 0.000000 13 C -0.000000 0.000004 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000003 -0.000000 -0.000000 15 C 0.002401 -0.000000 0.000000 -0.000462 -0.000000 0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000008 -0.000000 0.000000 0.000000 0.000000 18 C -0.005521 0.000000 -0.010234 -0.011130 -0.000161 -0.000156 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005958 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.363710 -0.000000 0.004502 0.000688 0.000004 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005632 0.000000 -0.033942 -0.041080 0.002593 0.002865 25 C 0.000000 0.404362 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002399 -0.000000 0.374375 0.004590 -0.027272 0.000469 27 C -0.000183 0.000000 0.004561 0.375677 0.000534 -0.027802 28 C 0.000073 0.000000 -0.032156 0.000406 0.379867 0.003914 29 C 0.000002 -0.000000 0.000482 -0.033614 0.003838 0.380525 30 C 0.000000 -0.000000 0.003374 0.003550 -0.039702 -0.040633 31 C 0.000000 0.000000 -0.000196 -0.000177 -0.005324 -0.005508 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000003 -0.000000 0.000028 0.000000 -0.000000 34 H 0.000000 0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000179 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000031 -0.000000 0.000007 0.000000 -0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000102 -0.000000 -0.000000 0.000000 0.000000 43 H 0.461505 -0.000000 0.002164 -0.000010 -0.000001 0.000000 44 H -0.000000 0.496317 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002164 -0.000000 0.530679 -0.000131 -0.004188 0.000015 46 H -0.000010 -0.000000 -0.000131 0.520607 0.000014 -0.004190 47 H -0.000001 0.000000 -0.004188 0.000014 0.516191 -0.000133 48 H 0.000000 0.000000 0.000015 -0.004190 -0.000133 0.518443 Mulliken charges: 1 1 S 0.308907 2 F -0.301177 3 F -0.295631 4 O -0.582378 5 N -0.285093 6 N -0.466643 7 N -0.328368 8 N -0.514415 9 N -0.540404 10 C 0.217475 11 C -0.147749 12 C -0.117655 13 C -0.008056 14 C -0.381578 15 C 0.033531 16 C 0.338702 17 C -0.152771 18 C 0.256232 19 C -0.242384 20 C -0.192719 21 C 0.277152 22 C -0.391785 23 C 0.361398 24 C 0.053418 25 C 0.207916 26 C -0.157993 27 C -0.147373 28 C -0.118853 29 C -0.113290 30 C 0.038950 31 C 0.281601 32 H 0.163672 33 H 0.198062 34 H 0.185851 35 H 0.161203 36 H 0.144730 37 H 0.146135 38 H 0.351048 39 H 0.162226 40 H 0.179771 41 H 0.165909 42 H 0.200249 43 H 0.204011 44 H 0.175849 45 H 0.160720 46 H 0.166726 47 H 0.173202 48 H 0.171673 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.308907 2 F -0.301177 3 F -0.295631 4 O -0.231331 5 N -0.285093 6 N -0.466643 7 N -0.328368 8 N -0.514415 9 N -0.540404 10 C 0.217475 11 C 0.015923 12 C 0.266258 13 C -0.008056 14 C 0.070490 15 C 0.033531 16 C 0.338702 17 C 0.009454 18 C 0.256232 19 C -0.062614 20 C -0.026810 21 C 0.477402 22 C -0.187774 23 C 0.361398 24 C 0.053418 25 C 0.383765 26 C 0.002726 27 C 0.019353 28 C 0.054349 29 C 0.058383 30 C 0.038950 31 C 0.281601 Electronic spatial extent (au): = 17333.8145 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3486 Y= -3.4556 Z= 5.5142 Tot= 8.4235 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.2461 YY= -190.3529 ZZ= -165.3704 XY= -5.7244 XZ= 25.9304 YZ= -6.2128 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.2563 YY= 11.6369 ZZ= 36.6194 XY= -5.7244 XZ= 25.9304 YZ= -6.2128 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -618.0510 YYY= 6.8727 ZZZ= -36.2875 XYY= 11.6719 XXY= -149.3662 XXZ= 227.1519 XZZ= -28.3427 YZZ= 13.7577 YYZ= -35.6801 XYZ= 22.6227 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25311.2473 YYYY= -3022.4594 ZZZZ= -1921.0922 XXXY= -799.7454 XXXZ= 1652.8297 YYYX= 333.1780 YYYZ= 48.6411 ZZZX= 38.5928 ZZZY= 154.6232 XXYY= -3883.7017 XXZZ= -3346.7151 YYZZ= -810.8437 XXYZ= 103.3667 YYXZ= 57.5864 ZZXY= -58.1765 N-N= 3.094803900046D+03 E-N=-1.038958610416D+04 KE= 1.781271495227D+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 0.001193487 0.000590295 -0.001343800 2 9 -0.000450144 -0.000026338 -0.001847131 3 9 -0.002255239 -0.000296651 -0.000621029 4 8 0.001430112 0.001371909 -0.002015925 5 7 -0.001846439 0.001093047 0.000979142 6 7 0.000947105 0.000485064 -0.001923376 7 7 -0.000786386 0.001338947 0.000236782 8 7 -0.000219020 0.001233319 -0.001159661 9 7 0.001375822 0.000484343 -0.000656877 10 6 -0.001388181 -0.000814497 0.002310865 11 6 -0.000486144 0.000022024 0.000446819 12 6 0.000080212 -0.001245661 0.000774984 13 6 0.000349212 0.000158216 -0.000575184 14 6 -0.000186044 -0.000019226 0.000442425 15 6 -0.001771119 -0.000872486 0.002429262 16 6 0.000451285 -0.000372380 0.002216475 17 6 0.000601942 -0.000004533 0.000284188 18 6 0.000280682 -0.000052201 0.000637394 19 6 -0.000732195 -0.000088213 -0.000081873 20 6 -0.001022905 0.000081431 -0.000891625 21 6 0.001388070 -0.004396230 0.002768345 22 6 -0.000132968 -0.000271704 0.000142879 23 6 0.003352434 0.000363713 0.001099683 24 6 -0.000753515 -0.000101376 0.000281517 25 6 0.001296357 0.001318851 -0.003010328 26 6 0.000570500 -0.000442092 0.001289469 27 6 0.000436173 0.000148443 -0.000290296 28 6 0.001277151 -0.000078347 0.000832635 29 6 -0.000285206 0.000676446 -0.002175815 30 6 -0.000156310 -0.000071251 0.000123870 31 6 -0.002414942 -0.000773303 0.000954352 32 1 0.000422605 0.000033039 -0.000491480 33 1 -0.000388943 0.000362563 0.000448855 34 1 0.000368971 0.000334025 -0.000241559 35 1 -0.000054504 -0.000488544 -0.000416148 36 1 0.000114486 -0.000080946 -0.000033838 37 1 -0.000147151 0.000092448 -0.000002991 38 1 -0.000771266 -0.000110560 -0.000282225 39 1 -0.000614440 0.000154429 -0.000390283 40 1 0.000074621 -0.000024935 0.000261391 41 1 0.000282408 0.000065721 -0.000257490 42 1 0.000324454 -0.000082434 0.000041617 43 1 0.000013367 -0.000103089 0.000328034 44 1 0.000105091 0.000099110 -0.000328037 45 1 0.000218091 0.000241869 -0.000292874 46 1 0.000754695 0.000340803 -0.000437993 47 1 -0.000395150 -0.000224134 0.000486047 48 1 -0.000451122 -0.000048923 -0.000049192 ------------------------------------------------------------------- Cartesian Forces: Max 0.004396230 RMS 0.001007402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003730769 RMS 0.000642313 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00303 0.00357 0.00702 Eigenvalues --- 0.01060 0.01161 0.01244 0.01371 0.01663 Eigenvalues --- 0.01673 0.01680 0.01693 0.01693 0.01784 Eigenvalues --- 0.01970 0.02062 0.02065 0.02128 0.02136 Eigenvalues --- 0.02154 0.02169 0.02172 0.02172 0.02173 Eigenvalues --- 0.02204 0.02209 0.02217 0.02226 0.02234 Eigenvalues --- 0.02260 0.02262 0.02273 0.02277 0.02364 Eigenvalues --- 0.02485 0.02527 0.02558 0.03801 0.04344 Eigenvalues --- 0.04795 0.05025 0.05426 0.05624 0.05700 Eigenvalues --- 0.05785 0.06226 0.06909 0.09353 0.12729 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16490 Eigenvalues --- 0.16833 0.16988 0.18291 0.22000 0.22024 Eigenvalues --- 0.22377 0.22965 0.23134 0.23504 0.23681 Eigenvalues --- 0.23976 0.24000 0.24616 0.24979 0.24996 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26589 0.27912 0.28967 Eigenvalues --- 0.29336 0.29651 0.31878 0.33441 0.34216 Eigenvalues --- 0.34440 0.34440 0.34457 0.34726 0.34786 Eigenvalues --- 0.35336 0.35391 0.35404 0.35447 0.35481 Eigenvalues --- 0.35503 0.35599 0.35723 0.35831 0.35850 Eigenvalues --- 0.35940 0.38539 0.41004 0.41567 0.42295 Eigenvalues --- 0.42815 0.43039 0.45255 0.45260 0.45331 Eigenvalues --- 0.46558 0.46614 0.47174 0.47433 0.47573 Eigenvalues --- 0.47617 0.48007 0.48112 0.48869 0.51793 Eigenvalues --- 0.52003 0.53992 0.55020 0.57723 0.58134 Eigenvalues --- 0.61015 0.65343 1.26059 RFO step: Lambda=-6.93530482D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07986295 RMS(Int)= 0.00185855 Iteration 2 RMS(Cart)= 0.00349304 RMS(Int)= 0.00000730 Iteration 3 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000668 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31321 -0.00094 0.00000 -0.00304 -0.00303 3.31017 R2 3.24016 -0.00101 0.00000 -0.00340 -0.00340 3.23675 R3 2.56038 -0.00188 0.00000 -0.00347 -0.00347 2.55692 R4 2.52789 0.00235 0.00000 0.00407 0.00407 2.53196 R5 2.64975 0.00260 0.00000 0.00573 0.00573 2.65549 R6 1.84597 0.00003 0.00000 0.00006 0.00006 1.84602 R7 2.55189 0.00183 0.00000 0.00299 0.00299 2.55488 R8 2.73588 0.00050 0.00000 0.00129 0.00129 2.73717 R9 2.54079 -0.00212 0.00000 -0.00388 -0.00388 2.53691 R10 2.44933 0.00251 0.00000 0.00390 0.00390 2.45324 R11 2.60065 0.00149 0.00000 0.00318 0.00318 2.60382 R12 2.50272 -0.00091 0.00000 -0.00155 -0.00155 2.50117 R13 2.49601 0.00373 0.00000 0.00627 0.00626 2.50227 R14 2.55541 0.00153 0.00000 0.00306 0.00306 2.55847 R15 2.19714 0.00160 0.00000 0.00127 0.00127 2.19841 R16 2.95332 0.00069 0.00000 0.00257 0.00257 2.95589 R17 2.92331 0.00043 0.00000 0.00155 0.00155 2.92486 R18 2.90072 0.00013 0.00000 0.00044 0.00044 2.90116 R19 2.89307 0.00029 0.00000 0.00100 0.00100 2.89407 R20 2.84367 0.00077 0.00000 0.00242 0.00242 2.84610 R21 2.06967 -0.00061 0.00000 -0.00177 -0.00177 2.06790 R22 2.06594 -0.00025 0.00000 -0.00074 -0.00074 2.06520 R23 2.06024 -0.00046 0.00000 -0.00133 -0.00133 2.05891 R24 2.63601 0.00045 0.00000 0.00097 0.00097 2.63698 R25 2.63959 0.00064 0.00000 0.00143 0.00143 2.64102 R26 2.06122 0.00006 0.00000 0.00019 0.00019 2.06140 R27 2.06565 -0.00008 0.00000 -0.00023 -0.00023 2.06542 R28 2.06593 -0.00013 0.00000 -0.00039 -0.00039 2.06554 R29 2.61715 0.00012 0.00000 0.00024 0.00024 2.61739 R30 2.62874 0.00027 0.00000 0.00059 0.00059 2.62932 R31 2.04901 -0.00009 0.00000 -0.00025 -0.00025 2.04877 R32 2.59547 -0.00005 0.00000 -0.00024 -0.00024 2.59522 R33 2.77817 0.00017 0.00000 0.00047 0.00047 2.77864 R34 2.62203 0.00003 0.00000 0.00003 0.00003 2.62206 R35 2.04713 0.00015 0.00000 0.00041 0.00041 2.04754 R36 2.62027 0.00013 0.00000 0.00027 0.00027 2.62053 R37 2.04866 0.00015 0.00000 0.00043 0.00043 2.04909 R38 2.04347 -0.00007 0.00000 -0.00018 -0.00018 2.04328 R39 2.04175 0.00027 0.00000 0.00074 0.00074 2.04249 R40 2.64974 0.00111 0.00000 0.00245 0.00245 2.65219 R41 2.64975 0.00147 0.00000 0.00322 0.00322 2.65297 R42 2.04317 0.00030 0.00000 0.00085 0.00085 2.04402 R43 2.61738 -0.00026 0.00000 -0.00053 -0.00053 2.61685 R44 2.05133 -0.00036 0.00000 -0.00101 -0.00101 2.05032 R45 2.61908 -0.00046 0.00000 -0.00097 -0.00097 2.61811 R46 2.04955 -0.00040 0.00000 -0.00112 -0.00112 2.04842 R47 2.64986 0.00115 0.00000 0.00254 0.00254 2.65240 R48 2.05024 -0.00006 0.00000 -0.00018 -0.00018 2.05006 R49 2.64814 0.00079 0.00000 0.00174 0.00174 2.64988 R50 2.05044 0.00002 0.00000 0.00004 0.00004 2.05049 R51 2.70211 -0.00111 0.00000 -0.00269 -0.00269 2.69942 A1 1.55971 0.00108 0.00000 0.00325 0.00325 1.56296 A2 1.87450 -0.00037 0.00000 -0.00231 -0.00231 1.87219 A3 2.09578 -0.00030 0.00000 -0.00087 -0.00087 2.09491 A4 1.90842 0.00062 0.00000 0.00196 0.00196 1.91038 A5 2.27824 -0.00032 0.00000 -0.00092 -0.00092 2.27732 A6 1.95999 -0.00077 0.00000 -0.00168 -0.00167 1.95832 A7 1.79074 0.00155 0.00000 0.00526 0.00526 1.79600 A8 1.78904 0.00134 0.00000 0.00738 0.00737 1.79641 A9 1.87317 0.00073 0.00000 0.00666 0.00666 1.87983 A10 1.90497 -0.00015 0.00000 -0.00065 -0.00066 1.90431 A11 1.93300 -0.00052 0.00000 -0.00529 -0.00529 1.92771 A12 1.91914 -0.00030 0.00000 -0.00021 -0.00021 1.91893 A13 1.90517 -0.00020 0.00000 -0.00134 -0.00134 1.90383 A14 1.92765 0.00044 0.00000 0.00098 0.00097 1.92863 A15 1.93771 0.00033 0.00000 0.00460 0.00456 1.94228 A16 1.96820 0.00030 0.00000 0.00590 0.00587 1.97407 A17 1.85570 -0.00018 0.00000 -0.00350 -0.00348 1.85221 A18 1.91768 -0.00010 0.00000 0.00273 0.00268 1.92036 A19 1.90683 -0.00034 0.00000 -0.00781 -0.00780 1.89903 A20 1.87489 -0.00004 0.00000 -0.00293 -0.00292 1.87197 A21 1.94773 -0.00055 0.00000 -0.00226 -0.00226 1.94546 A22 1.89449 -0.00038 0.00000 -0.00594 -0.00594 1.88855 A23 1.87874 0.00032 0.00000 0.00300 0.00300 1.88173 A24 1.88993 0.00060 0.00000 0.00350 0.00348 1.89341 A25 1.94354 0.00028 0.00000 0.00377 0.00377 1.94731 A26 1.90870 -0.00030 0.00000 -0.00241 -0.00242 1.90628 A27 2.15182 -0.00045 0.00000 -0.00185 -0.00186 2.14996 A28 2.10269 0.00044 0.00000 0.00170 0.00170 2.10439 A29 2.02863 0.00000 0.00000 0.00015 0.00015 2.02878 A30 1.91706 0.00096 0.00000 0.00687 0.00687 1.92393 A31 1.93154 0.00000 0.00000 -0.00034 -0.00034 1.93120 A32 1.92188 -0.00023 0.00000 -0.00194 -0.00194 1.91994 A33 1.90171 -0.00040 0.00000 -0.00148 -0.00149 1.90022 A34 1.89815 -0.00029 0.00000 -0.00113 -0.00113 1.89702 A35 1.89294 -0.00007 0.00000 -0.00212 -0.00213 1.89081 A36 1.98190 -0.00050 0.00000 -0.00140 -0.00141 1.98049 A37 2.11087 -0.00017 0.00000 -0.00108 -0.00110 2.10977 A38 2.19021 0.00067 0.00000 0.00228 0.00226 2.19247 A39 2.08300 -0.00004 0.00000 -0.00019 -0.00020 2.08280 A40 2.04122 0.00007 0.00000 0.00028 0.00027 2.04149 A41 2.15897 -0.00003 0.00000 -0.00009 -0.00009 2.15888 A42 2.13395 0.00007 0.00000 0.00049 0.00049 2.13444 A43 2.04949 0.00070 0.00000 0.00433 0.00432 2.05381 A44 2.09971 -0.00076 0.00000 -0.00477 -0.00478 2.09493 A45 1.99888 0.00023 0.00000 0.00102 0.00101 1.99989 A46 2.07271 0.00128 0.00000 0.00508 0.00508 2.07779 A47 2.21158 -0.00151 0.00000 -0.00607 -0.00607 2.20550 A48 2.05018 -0.00025 0.00000 -0.00120 -0.00120 2.04898 A49 2.11160 -0.00011 0.00000 -0.00086 -0.00086 2.11074 A50 2.12140 0.00036 0.00000 0.00206 0.00206 2.12346 A51 2.06914 -0.00048 0.00000 -0.00208 -0.00208 2.06706 A52 2.12319 -0.00012 0.00000 -0.00121 -0.00121 2.12198 A53 2.09086 0.00060 0.00000 0.00329 0.00329 2.09415 A54 1.93030 -0.00148 0.00000 -0.00605 -0.00605 1.92425 A55 2.14337 0.00047 0.00000 0.00133 0.00133 2.14470 A56 2.20950 0.00101 0.00000 0.00471 0.00471 2.21422 A57 1.92428 -0.00004 0.00000 -0.00118 -0.00119 1.92309 A58 2.10812 -0.00020 0.00000 -0.00079 -0.00079 2.10733 A59 2.25077 0.00024 0.00000 0.00197 0.00197 2.25274 A60 2.07046 -0.00020 0.00000 -0.00077 -0.00077 2.06969 A61 2.08724 -0.00049 0.00000 -0.00195 -0.00195 2.08529 A62 2.12548 0.00069 0.00000 0.00272 0.00272 2.12820 A63 2.12927 -0.00129 0.00000 -0.00520 -0.00520 2.12407 A64 2.08134 0.00119 0.00000 0.00469 0.00469 2.08604 A65 2.07257 0.00011 0.00000 0.00051 0.00051 2.07308 A66 2.00623 -0.00203 0.00000 -0.00853 -0.00853 1.99770 A67 2.12190 0.00082 0.00000 0.00305 0.00305 2.12495 A68 2.15505 0.00121 0.00000 0.00548 0.00548 2.16052 A69 2.10991 -0.00016 0.00000 -0.00055 -0.00056 2.10935 A70 2.09909 0.00032 0.00000 0.00177 0.00177 2.10086 A71 2.07415 -0.00016 0.00000 -0.00120 -0.00120 2.07294 A72 2.10794 0.00039 0.00000 0.00182 0.00182 2.10976 A73 2.06872 0.00067 0.00000 0.00448 0.00448 2.07320 A74 2.10653 -0.00106 0.00000 -0.00630 -0.00630 2.10022 A75 2.09334 -0.00054 0.00000 -0.00224 -0.00224 2.09110 A76 2.10213 -0.00041 0.00000 -0.00311 -0.00311 2.09902 A77 2.08771 0.00095 0.00000 0.00535 0.00535 2.09306 A78 2.09493 -0.00099 0.00000 -0.00441 -0.00441 2.09052 A79 2.10090 0.00003 0.00000 -0.00070 -0.00070 2.10020 A80 2.08735 0.00096 0.00000 0.00511 0.00511 2.09246 A81 2.08767 0.00119 0.00000 0.00488 0.00488 2.09255 A82 2.09576 -0.00034 0.00000 -0.00143 -0.00143 2.09432 A83 2.09976 -0.00085 0.00000 -0.00345 -0.00345 2.09631 A84 3.14028 0.00005 0.00000 0.00279 0.00279 3.14307 A85 3.14113 -0.00001 0.00000 -0.00037 -0.00037 3.14075 D1 0.00636 -0.00003 0.00000 -0.00056 -0.00056 0.00580 D2 3.12720 -0.00015 0.00000 -0.01038 -0.01036 3.11684 D3 -0.00496 0.00005 0.00000 0.00249 0.00250 -0.00247 D4 3.13121 0.00003 0.00000 0.00127 0.00127 3.13248 D5 -2.77200 -0.00050 0.00000 -0.02850 -0.02851 -2.80051 D6 -0.69278 -0.00052 0.00000 -0.02530 -0.02530 -0.71808 D7 1.43309 -0.00040 0.00000 -0.02792 -0.02791 1.40518 D8 3.10663 -0.00005 0.00000 -0.00133 -0.00135 3.10528 D9 0.00209 -0.00011 0.00000 -0.00561 -0.00564 -0.00355 D10 -1.00204 -0.00001 0.00000 0.00197 0.00197 -1.00008 D11 1.07938 0.00016 0.00000 0.00110 0.00111 1.08048 D12 -3.13960 -0.00022 0.00000 -0.00332 -0.00332 3.14026 D13 2.09355 0.00010 0.00000 0.00736 0.00735 2.10090 D14 -2.10822 0.00027 0.00000 0.00649 0.00649 -2.10173 D15 -0.04401 -0.00012 0.00000 0.00207 0.00206 -0.04195 D16 -0.00736 0.00013 0.00000 0.00600 0.00598 -0.00137 D17 3.13959 0.00016 0.00000 0.00674 0.00674 -3.13685 D18 -3.10677 0.00005 0.00000 0.00111 0.00109 -3.10567 D19 0.04018 0.00008 0.00000 0.00185 0.00185 0.04203 D20 -0.00585 0.00000 0.00000 -0.00156 -0.00156 -0.00741 D21 -3.12559 0.00014 0.00000 0.00884 0.00884 -3.11675 D22 0.00193 0.00005 0.00000 0.00362 0.00363 0.00555 D23 -3.13290 -0.00001 0.00000 -0.00018 -0.00020 -3.13309 D24 0.00382 0.00007 0.00000 0.00366 0.00365 0.00747 D25 3.13969 0.00008 0.00000 0.00318 0.00318 -3.14032 D26 0.00897 -0.00007 0.00000 -0.00343 -0.00343 0.00554 D27 -3.13824 -0.00010 0.00000 -0.00422 -0.00423 3.14071 D28 -0.00806 0.00000 0.00000 -0.00025 -0.00024 -0.00830 D29 3.13937 -0.00000 0.00000 0.00026 0.00026 3.13963 D30 -0.89063 -0.00025 0.00000 -0.05422 -0.05422 -0.94485 D31 1.27010 0.00010 0.00000 -0.04273 -0.04271 1.22739 D32 -2.96283 0.00009 0.00000 -0.04525 -0.04524 -3.00807 D33 -2.96073 -0.00032 0.00000 -0.05721 -0.05722 -3.01795 D34 -0.80000 0.00002 0.00000 -0.04572 -0.04571 -0.84571 D35 1.25026 0.00002 0.00000 -0.04824 -0.04824 1.20202 D36 1.20527 -0.00056 0.00000 -0.05743 -0.05744 1.14783 D37 -2.91718 -0.00022 0.00000 -0.04594 -0.04593 -2.96312 D38 -0.86692 -0.00022 0.00000 -0.04846 -0.04846 -0.91539 D39 1.16834 -0.00072 0.00000 -0.05668 -0.05668 1.11165 D40 -0.91578 -0.00031 0.00000 -0.05023 -0.05023 -0.96601 D41 -3.01490 -0.00050 0.00000 -0.05182 -0.05182 -3.06672 D42 -3.06442 -0.00010 0.00000 -0.04911 -0.04912 -3.11354 D43 1.13464 0.00031 0.00000 -0.04266 -0.04266 1.09198 D44 -0.96447 0.00013 0.00000 -0.04425 -0.04425 -1.00873 D45 -0.96076 -0.00025 0.00000 -0.05029 -0.05029 -1.01105 D46 -3.04488 0.00016 0.00000 -0.04384 -0.04384 -3.08871 D47 1.13919 -0.00003 0.00000 -0.04543 -0.04543 1.09377 D48 -3.07681 -0.00008 0.00000 -0.08157 -0.08157 3.12481 D49 0.07491 -0.00007 0.00000 -0.08071 -0.08071 -0.00580 D50 1.14769 -0.00054 0.00000 -0.08575 -0.08575 1.06194 D51 -1.98377 -0.00053 0.00000 -0.08490 -0.08490 -2.06867 D52 -0.96431 -0.00033 0.00000 -0.08524 -0.08524 -1.04955 D53 2.18741 -0.00031 0.00000 -0.08439 -0.08439 2.10302 D54 1.12185 0.00029 0.00000 0.01112 0.01112 1.13297 D55 -0.97865 0.00016 0.00000 0.00872 0.00872 -0.96993 D56 -3.07135 0.00039 0.00000 0.01283 0.01283 -3.05852 D57 -1.06745 -0.00026 0.00000 -0.00178 -0.00178 -1.06923 D58 3.11524 -0.00039 0.00000 -0.00418 -0.00418 3.11105 D59 1.02254 -0.00016 0.00000 -0.00007 -0.00007 1.02246 D60 -3.12021 0.00006 0.00000 0.00479 0.00479 -3.11542 D61 1.06248 -0.00008 0.00000 0.00239 0.00239 1.06487 D62 -1.03023 0.00016 0.00000 0.00650 0.00650 -1.02372 D63 1.94184 -0.00015 0.00000 -0.00089 -0.00089 1.94094 D64 -1.22312 -0.00030 0.00000 -0.01200 -0.01201 -1.23513 D65 -2.16959 0.00042 0.00000 0.01147 0.01147 -2.15812 D66 0.94864 0.00027 0.00000 0.00036 0.00036 0.94900 D67 -0.09707 -0.00007 0.00000 0.00190 0.00191 -0.09516 D68 3.02116 -0.00022 0.00000 -0.00920 -0.00921 3.01196 D69 0.00439 -0.00019 0.00000 -0.00809 -0.00810 -0.00370 D70 -3.13710 -0.00003 0.00000 -0.00094 -0.00095 -3.13804 D71 3.13625 -0.00020 0.00000 -0.00891 -0.00890 3.12735 D72 -0.00524 -0.00003 0.00000 -0.00175 -0.00175 -0.00699 D73 3.13626 0.00003 0.00000 0.00151 0.00151 3.13777 D74 0.00402 -0.00008 0.00000 -0.00387 -0.00388 0.00013 D75 0.00411 0.00005 0.00000 0.00232 0.00232 0.00643 D76 -3.12813 -0.00007 0.00000 -0.00307 -0.00308 -3.13121 D77 -3.13913 0.00017 0.00000 0.00744 0.00744 -3.13169 D78 0.00272 0.00014 0.00000 0.00603 0.00603 0.00875 D79 0.00236 0.00001 0.00000 0.00044 0.00045 0.00280 D80 -3.13897 -0.00002 0.00000 -0.00096 -0.00096 -3.13993 D81 -0.00025 -0.00003 0.00000 -0.00159 -0.00159 -0.00184 D82 -3.14158 -0.00003 0.00000 -0.00132 -0.00131 3.14029 D83 3.13173 0.00009 0.00000 0.00400 0.00398 3.13571 D84 -0.00960 0.00010 0.00000 0.00427 0.00426 -0.00534 D85 0.00291 -0.00007 0.00000 -0.00398 -0.00398 -0.00107 D86 -3.13269 -0.00004 0.00000 -0.00261 -0.00261 -3.13530 D87 3.13710 -0.00000 0.00000 0.00024 0.00023 3.13732 D88 0.00150 0.00003 0.00000 0.00160 0.00160 0.00310 D89 -3.02721 -0.00000 0.00000 -0.00075 -0.00075 -3.02795 D90 0.11558 -0.00001 0.00000 -0.00117 -0.00117 0.11442 D91 0.12207 -0.00007 0.00000 -0.00510 -0.00510 0.11697 D92 -3.01833 -0.00008 0.00000 -0.00552 -0.00552 -3.02385 D93 3.14127 0.00002 0.00000 0.00073 0.00073 -3.14119 D94 0.00189 0.00001 0.00000 0.00040 0.00040 0.00230 D95 -0.00058 0.00005 0.00000 0.00214 0.00214 0.00156 D96 -3.13996 0.00004 0.00000 0.00182 0.00182 -3.13814 D97 3.14093 -0.00000 0.00000 -0.00018 -0.00018 3.14075 D98 -0.00290 0.00000 0.00000 0.00015 0.00015 -0.00275 D99 -0.00092 -0.00001 0.00000 -0.00044 -0.00045 -0.00137 D100 3.13843 -0.00000 0.00000 -0.00012 -0.00012 3.13831 D101 -3.13456 -0.00002 0.00000 -0.00094 -0.00094 -3.13550 D102 0.01698 -0.00006 0.00000 -0.00269 -0.00269 0.01429 D103 0.00584 -0.00001 0.00000 -0.00052 -0.00052 0.00532 D104 -3.12580 -0.00005 0.00000 -0.00227 -0.00227 -3.12807 D105 3.13535 0.00003 0.00000 0.00138 0.00138 3.13674 D106 -0.00447 0.00003 0.00000 0.00163 0.00163 -0.00284 D107 -0.00508 0.00002 0.00000 0.00098 0.00098 -0.00410 D108 3.13828 0.00003 0.00000 0.00123 0.00123 3.13951 D109 -0.00258 -0.00001 0.00000 -0.00032 -0.00032 -0.00290 D110 -3.13971 -0.00002 0.00000 -0.00081 -0.00081 -3.14052 D111 3.12920 0.00003 0.00000 0.00142 0.00142 3.13062 D112 -0.00793 0.00002 0.00000 0.00093 0.00093 -0.00700 D113 0.00108 -0.00001 0.00000 -0.00060 -0.00060 0.00048 D114 -3.13950 0.00000 0.00000 0.00007 0.00007 -3.13943 D115 3.14088 -0.00002 0.00000 -0.00085 -0.00085 3.14003 D116 0.00029 -0.00000 0.00000 -0.00018 -0.00018 0.00012 D117 -0.00151 0.00001 0.00000 0.00070 0.00070 -0.00081 D118 -3.14105 -0.00000 0.00000 -0.00007 -0.00007 -3.14112 D119 3.13566 0.00002 0.00000 0.00117 0.00117 3.13682 D120 -0.00388 0.00001 0.00000 0.00039 0.00039 -0.00349 D121 0.00226 -0.00000 0.00000 -0.00024 -0.00024 0.00201 D122 -3.14140 0.00001 0.00000 0.00054 0.00054 -3.14086 D123 -3.14034 -0.00002 0.00000 -0.00091 -0.00091 -3.14125 D124 -0.00081 -0.00000 0.00000 -0.00013 -0.00013 -0.00094 Item Value Threshold Converged? Maximum Force 0.003731 0.000002 NO RMS Force 0.000642 0.000001 NO Maximum Displacement 0.477704 0.000006 NO RMS Displacement 0.080224 0.000004 NO Predicted change in Energy=-3.783952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763762 -1.698494 2.601313 2 9 0 -3.564000 -1.281831 1.704531 3 9 0 -6.991430 -1.170012 -1.478800 4 8 0 -0.877642 0.288902 -1.225242 5 7 0 -2.112636 2.062582 0.714671 6 7 0 1.539624 -1.015649 0.256742 7 7 0 -1.726599 2.751546 -0.382674 8 7 0 -3.433649 3.804857 0.639705 9 7 0 8.624040 0.960442 -1.710542 10 6 0 -1.570231 -0.209481 -0.108736 11 6 0 -0.896279 -1.558798 0.305772 12 6 0 -1.464815 0.811224 1.049988 13 6 0 -3.041005 -0.471047 -0.462761 14 6 0 -0.827162 -2.531490 -0.875124 15 6 0 0.473644 -1.375868 0.904232 16 6 0 -3.965253 -0.987286 0.446352 17 6 0 -3.520522 -0.206627 -1.748584 18 6 0 2.650589 -0.964553 1.070197 19 6 0 -5.293182 -1.231138 0.137265 20 6 0 -4.844830 -0.434366 -2.109525 21 6 0 -3.130621 2.703937 1.310161 22 6 0 2.416063 -1.305374 2.379733 23 6 0 -5.711371 -0.943616 -1.154129 24 6 0 3.941059 -0.561840 0.491787 25 6 0 -2.552596 3.785719 -0.388100 26 6 0 5.131513 -0.619376 1.232906 27 6 0 3.992298 -0.105984 -0.835043 28 6 0 6.336337 -0.228946 0.672930 29 6 0 5.192036 0.285929 -1.406437 30 6 0 6.373726 0.227797 -0.653741 31 6 0 7.614493 0.630984 -1.235520 32 1 0 -1.534589 -1.991387 1.082234 33 1 0 -0.407514 1.013790 1.238186 34 1 0 -1.925064 0.431378 1.961556 35 1 0 -0.173989 -2.134311 -1.653303 36 1 0 -1.821573 -2.695673 -1.297952 37 1 0 -0.431224 -3.494787 -0.543425 38 1 0 -1.076935 1.243178 -1.287872 39 1 0 -2.819533 0.185834 -2.476591 40 1 0 -5.973314 -1.631917 0.879422 41 1 0 -5.204840 -0.223877 -3.110455 42 1 0 -3.604693 2.342624 2.212286 43 1 0 3.108226 -1.339899 3.209149 44 1 0 -2.507636 4.546056 -1.156103 45 1 0 5.123664 -0.979403 2.256383 46 1 0 3.073216 -0.063356 -1.408177 47 1 0 7.250949 -0.278309 1.254252 48 1 0 5.221081 0.638734 -2.432139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439295 0.000000 3 F 8.778930 4.679036 0.000000 4 O 4.613727 4.274025 6.290558 0.000000 5 N 5.096938 3.777748 6.250088 2.904206 0.000000 6 N 2.562275 5.311678 8.707170 3.121107 4.798355 7 N 5.908378 4.899040 6.655715 2.737748 1.351984 8 N 7.193958 5.198580 6.472649 4.730025 2.187742 9 N 9.351258 12.854526 15.761835 9.537738 11.062215 10 C 3.874152 2.900515 5.673543 1.405223 2.476786 11 C 2.836329 3.024893 6.362917 2.399656 3.842020 12 C 3.697546 3.035767 6.392459 2.407127 1.448450 13 C 5.037006 2.372351 4.138447 2.416411 2.944060 14 C 3.912868 3.963149 6.341628 2.842489 5.028458 15 C 1.751669 4.117267 7.838911 3.021935 4.306706 16 C 5.245308 1.353062 3.591288 3.735803 3.578530 17 C 6.285091 3.616899 3.612214 2.739389 3.633053 18 C 2.538327 6.254930 9.975376 4.391880 5.654932 19 C 6.555648 2.334302 2.345090 4.864559 4.614961 20 C 7.432787 4.111660 2.355181 4.128396 4.655719 21 C 6.017864 4.028609 6.139350 4.163721 1.342474 22 C 1.712817 6.018106 10.168949 5.136736 5.884274 23 C 7.523332 3.591313 1.339857 4.988897 5.047824 24 C 3.979611 7.636429 11.125304 5.185734 6.601855 25 C 7.071875 5.575133 6.741820 3.966612 2.092575 26 C 4.702583 8.733454 12.434721 6.555715 7.742038 27 C 4.976754 8.057896 11.053907 4.901480 6.661420 28 C 6.077157 10.009467 13.533104 7.477481 8.754313 29 C 6.293617 9.423595 12.270364 6.072382 7.811135 30 C 6.765920 10.324670 13.463357 7.274111 8.789615 31 C 8.190255 11.715863 14.718551 8.499028 10.023460 32 H 2.770524 2.238132 6.083639 3.309946 4.111436 33 H 3.253688 3.930744 7.449761 2.610548 2.069172 34 H 3.489331 2.384797 6.329973 3.357540 2.061730 35 H 4.378479 4.847055 6.887512 2.559360 5.194185 36 H 4.783575 3.748321 5.393308 3.131131 5.174588 37 H 3.813665 4.445758 7.022521 3.870461 5.940901 38 H 5.212232 4.638496 6.390711 0.976873 2.398808 39 H 6.494290 4.493334 4.498736 2.312452 3.769090 40 H 6.953957 2.570634 2.609814 5.838238 5.346148 41 H 8.391841 5.195740 2.597955 4.747800 5.424132 42 H 5.963671 3.660074 6.118227 4.844706 2.132488 43 H 2.448380 6.840017 11.135922 6.180935 6.712428 44 H 7.988406 6.577492 7.271999 4.559059 3.134240 45 H 4.432247 8.710425 12.679251 7.053083 7.999662 46 H 4.907471 7.431438 10.125550 3.970747 5.993259 47 H 6.776068 10.870737 14.529627 8.517254 9.666832 48 H 7.118004 9.898397 12.382481 6.226830 8.106366 6 7 8 9 10 6 N 0.000000 7 N 5.026811 0.000000 8 N 6.936669 2.251386 0.000000 9 N 7.613416 10.588061 12.609608 0.000000 10 C 3.233370 2.977779 4.488585 10.385455 0.000000 11 C 2.496204 4.443248 5.942941 10.052292 1.564189 12 C 3.604630 2.426087 3.606449 10.460774 1.547769 13 C 4.668666 3.481261 4.433165 11.818604 1.535228 14 C 3.029945 5.381632 7.016963 10.110229 2.555627 15 C 1.298197 4.851055 6.494368 8.872675 2.562028 16 C 5.508214 4.435957 4.825414 12.920377 2.578611 17 C 5.502811 3.719496 4.669419 12.200569 2.548086 18 C 1.377884 5.922837 7.742773 6.864419 4.446947 19 C 6.837247 5.371463 5.391804 14.209380 3.868418 20 C 6.833620 4.780733 5.246018 13.546776 3.844051 21 C 6.062689 2.199825 1.324145 12.261178 3.596677 22 C 2.314990 6.422705 7.959980 7.771953 4.825350 23 C 7.387332 5.488876 5.563619 14.472009 4.333686 24 C 2.455215 6.623108 8.571828 5.394248 5.555097 25 C 6.341548 1.323562 1.353885 11.603803 4.123676 26 C 3.743206 7.810692 9.658556 4.832956 6.846998 27 C 2.834624 6.409049 8.521399 4.832887 5.610701 28 C 4.878583 8.660749 10.570018 3.511292 7.945137 29 C 4.219050 7.415853 9.537923 3.510855 6.903456 30 C 5.073823 8.488702 10.519171 2.591817 7.974628 31 C 6.468561 9.616659 11.646947 1.163346 9.291673 32 H 3.329307 4.967719 6.115448 10.941236 2.143565 33 H 2.978792 2.717898 4.160015 9.500885 2.159282 34 H 4.123632 3.304237 3.924726 11.182478 2.196068 35 H 2.799312 5.281732 7.152410 9.326634 2.835516 36 H 4.066595 5.524395 6.972101 11.074666 2.767410 37 H 3.266594 6.381263 7.981175 10.159186 3.504216 38 H 3.786095 1.875266 3.978927 9.714294 1.934921 39 H 5.283646 3.487387 4.815160 11.495313 2.706245 40 H 7.563845 6.232352 6.005487 15.050282 4.731481 41 H 7.579757 5.328423 5.781999 13.949921 4.713905 42 H 6.447181 3.229283 2.154157 12.916691 4.004923 43 H 3.358922 7.281253 8.710147 7.740746 5.845867 44 H 7.022037 2.104395 2.152162 11.708042 4.958914 45 H 4.104293 8.234726 9.936316 5.634903 7.141064 46 H 2.455753 5.658053 7.841950 5.652542 4.824055 47 H 5.844479 9.615400 11.454717 3.494266 8.926124 48 H 4.849762 7.545499 9.714160 3.493469 7.227696 11 12 13 14 15 11 C 0.000000 12 C 2.548351 0.000000 13 C 2.524618 2.533180 0.000000 14 C 1.531477 3.909781 3.052306 0.000000 15 C 1.506089 2.926130 3.878160 2.488707 0.000000 16 C 3.124898 3.138662 1.395429 3.738780 4.479336 17 C 3.596582 3.618557 1.397568 3.663620 4.935374 18 C 3.676648 4.482225 5.915044 4.281859 2.221669 19 C 4.412314 4.434038 2.451544 4.760376 5.819404 20 C 4.763304 4.791504 2.442736 4.697162 6.185088 21 C 4.916502 2.534751 3.637555 6.122997 5.458966 22 C 3.916267 4.616213 6.209305 4.755624 2.440301 23 C 5.069011 5.096158 2.798600 5.143412 6.532847 24 C 4.942506 5.605387 7.047597 5.337031 3.585488 25 C 5.638148 3.478360 4.285345 6.566692 6.121293 26 C 6.170604 6.752156 8.347894 6.603466 4.730333 27 C 5.225927 5.845913 7.052604 5.395542 4.125362 28 C 7.363019 7.879220 9.448966 7.682050 5.978303 29 C 6.588038 7.115028 8.321448 6.667149 5.510352 30 C 7.547553 8.042748 9.442564 7.714626 6.309516 31 C 8.922105 9.364287 10.740171 9.021788 7.719956 32 H 1.094288 2.803665 2.639646 2.150212 2.107972 33 H 2.779657 1.092857 3.468895 4.148637 2.568740 34 H 2.785825 1.089527 2.817270 4.246261 3.184002 35 H 2.165846 4.201212 3.521877 1.090848 2.745113 36 H 2.172690 4.235377 2.670865 1.092974 3.443765 37 H 2.164594 4.706273 3.995055 1.093038 2.721087 38 H 3.228530 2.408864 2.734401 3.805373 3.750868 39 H 3.805810 3.829246 2.129801 3.730696 4.971306 40 H 5.109864 5.130749 3.427464 5.510948 6.452087 41 H 5.658296 5.689332 3.428346 5.430087 7.049111 42 H 5.117753 2.876665 3.923055 6.403418 5.671949 43 H 4.951118 5.495635 7.214628 5.795554 3.500709 44 H 6.480956 4.461309 5.092792 7.279739 6.942779 45 H 6.354549 6.933238 8.620556 6.901278 4.858826 46 H 4.575025 5.234615 6.200300 4.646373 3.718561 47 H 8.301601 8.785975 10.435976 8.652568 6.874520 48 H 7.053183 7.540303 8.565754 7.003989 6.142325 16 17 18 19 20 16 C 0.000000 17 C 2.371699 0.000000 18 C 6.645228 6.826609 0.000000 19 C 1.385061 2.783590 8.002807 0.000000 20 C 2.758964 1.391379 8.159230 2.425681 0.000000 21 C 3.881740 4.240203 6.851116 4.640816 4.947899 22 C 6.675352 7.313911 1.373333 8.029111 8.580947 23 C 2.369045 2.386702 8.652770 1.387533 1.386726 24 C 7.917881 7.798759 1.470391 9.265250 9.163783 25 C 5.047127 4.327427 7.194780 5.740703 5.101643 26 C 9.138116 9.160641 2.510101 10.499949 10.522998 27 C 8.108100 7.568828 2.483398 9.403802 8.934594 28 C 10.331949 10.149971 3.779376 11.684906 11.524007 29 C 9.429201 8.733175 3.762496 10.706274 10.087211 30 C 10.468100 9.964113 4.272635 11.784350 11.331979 31 C 11.812620 11.178255 5.701089 13.113356 12.535293 32 H 2.705678 3.891379 4.309320 3.949426 4.854826 33 H 4.157981 4.483417 3.646101 5.488303 5.744049 34 H 2.910468 4.088725 4.866183 4.175669 5.084117 35 H 4.483067 3.863202 4.094390 5.497998 4.991463 36 H 3.249084 3.047105 5.348377 4.031970 3.861637 37 H 4.444837 4.669922 4.301562 5.406115 5.594529 38 H 4.040407 2.878421 4.932444 5.092150 4.205508 39 H 3.351489 1.084161 6.620070 3.867685 2.149701 40 H 2.153000 3.867047 8.651789 1.083513 3.411951 41 H 3.843208 2.166083 8.929402 3.401480 1.084331 42 H 3.786400 4.711077 7.167310 4.464132 5.284663 43 H 7.602070 8.354862 2.219331 8.946057 9.610378 44 H 5.942254 4.895402 7.869594 6.542785 5.583556 45 H 9.267399 9.558185 2.742874 10.633189 10.896288 46 H 7.337095 6.604074 2.670788 8.587708 7.957700 47 H 11.267588 11.182431 4.654903 12.629757 12.555764 48 H 9.763114 8.808945 4.630801 10.983988 10.128089 21 22 23 24 25 21 C 0.000000 22 C 6.927067 0.000000 23 C 5.102709 8.869849 0.000000 24 C 7.832221 2.538266 9.799194 0.000000 25 C 2.094864 7.633329 5.738577 7.864034 0.000000 26 C 8.905797 3.026462 11.107258 1.403476 9.004335 27 C 7.951951 3.775956 9.744980 1.403891 7.627631 28 C 9.931322 4.409130 12.206398 2.425075 9.811038 29 C 9.082581 4.957152 10.975414 2.426296 8.559490 30 C 10.016026 5.216865 12.152043 2.802433 9.612940 31 C 11.235439 6.621421 13.418816 4.230902 10.678960 32 H 4.964407 4.214471 4.852283 5.689899 6.047577 33 H 3.205790 3.828086 6.138852 4.685062 3.863907 34 H 2.653716 4.694312 5.092565 6.128466 4.143222 35 H 6.397846 4.864246 5.685906 4.899765 6.504250 36 H 6.137723 5.780645 4.268597 6.400339 6.585641 37 H 7.010471 4.630921 5.895878 5.365697 7.584861 38 H 3.619561 5.669875 5.126203 5.621880 3.074359 39 H 4.558191 7.295138 3.374506 7.421313 4.170398 40 H 5.202506 8.528728 2.162799 9.979484 6.531363 41 H 5.693534 9.454626 2.145183 9.835539 5.524715 42 H 1.081259 7.041692 5.154630 8.266462 3.154590 43 H 7.673459 1.080838 9.847868 2.946700 8.441390 44 H 3.140695 8.425211 6.356133 8.389983 1.081647 45 H 9.088209 2.729941 11.359175 2.164881 9.414067 46 H 7.316752 4.040139 8.832234 2.147441 6.892438 47 H 10.801570 5.069289 13.200934 3.408389 10.738862 48 H 9.381940 5.899305 11.120056 3.410158 8.632015 26 27 28 29 30 26 C 0.000000 27 C 2.416153 0.000000 28 C 1.384778 2.789914 0.000000 29 C 2.790945 1.385445 2.428640 0.000000 30 C 2.412516 2.411530 1.403591 1.402256 0.000000 31 C 3.717757 3.718037 2.452619 2.452871 1.428471 32 H 6.807498 6.146314 8.076212 7.525100 8.395226 33 H 5.774779 4.991044 6.880657 6.235284 7.083953 34 H 7.171491 6.566955 8.387332 7.875128 8.703513 35 H 6.226843 4.705487 7.171201 5.891751 7.032158 36 H 7.685157 6.381369 8.747606 7.621838 8.724941 37 H 6.509024 5.580016 7.612170 6.830788 7.757393 38 H 6.954728 5.265208 7.808232 6.342741 7.546222 39 H 8.810667 7.012908 9.691309 8.083346 9.372329 40 H 11.156494 10.226499 12.391064 11.557176 12.580084 41 H 11.218796 9.475164 12.145484 10.547919 11.844941 42 H 9.276525 8.543779 10.382999 9.731782 10.595067 43 H 2.918627 4.319678 4.252920 5.318761 5.295572 44 H 9.526050 7.999606 10.215765 8.803198 9.888292 45 H 1.084982 3.405843 2.130982 3.875821 3.389515 46 H 3.394268 1.083979 3.873807 2.147417 3.398133 47 H 2.146810 3.874746 1.084844 3.411269 2.160117 48 H 3.876005 2.148308 3.411468 1.085071 2.158739 31 32 33 34 35 31 C 0.000000 32 H 9.795637 0.000000 33 H 8.403473 3.213364 0.000000 34 H 10.063015 2.606812 1.779164 0.000000 35 H 8.275376 3.058565 4.280862 4.766154 0.000000 36 H 10.005492 2.498732 4.710804 4.518136 1.776494 37 H 9.068327 2.473942 4.847883 4.890937 1.774513 38 H 8.713118 4.035996 2.623302 3.455015 3.515150 39 H 10.517001 4.365387 4.505875 4.534039 3.613831 40 H 13.936362 4.457873 6.173054 4.670816 6.348170 41 H 12.983892 5.845808 6.592179 6.075490 5.575168 42 H 11.861163 4.934167 3.596751 2.556732 6.837795 43 H 6.629171 5.148197 4.667437 5.479773 5.920090 44 H 10.853183 6.978190 4.756052 5.195167 7.093688 45 H 4.581589 6.836305 5.966865 7.194567 6.684653 46 H 4.597294 5.581336 4.503217 6.048360 3.859182 47 H 2.675433 8.952648 7.766713 9.230555 8.187083 48 H 2.675888 8.056515 6.730010 8.391361 6.115812 36 37 38 39 40 36 H 0.000000 37 H 1.772276 0.000000 38 H 4.008632 4.839365 0.000000 39 H 3.269281 4.794593 2.359592 0.000000 40 H 4.807233 6.017436 6.077653 4.951098 0.000000 41 H 4.565242 6.330553 4.744856 2.501866 4.300261 42 H 6.394194 7.193067 4.455272 5.220515 4.814962 43 H 6.815790 5.590444 6.664162 8.354269 9.380152 44 H 7.275537 8.327186 3.601843 4.566454 7.370321 45 H 7.988441 6.709909 7.479909 9.319506 11.201103 46 H 5.558795 4.980323 4.352615 5.994005 9.462198 47 H 9.729751 8.520162 8.839172 10.749383 13.298642 48 H 7.874238 7.252710 6.429596 8.053482 11.892719 41 42 43 44 45 41 H 0.000000 42 H 6.122007 0.000000 43 H 10.501902 7.721268 0.000000 44 H 5.817789 4.171893 9.232431 0.000000 45 H 11.664123 9.339273 2.258254 10.020603 0.000000 46 H 8.452794 7.968121 4.790666 7.242660 4.297962 47 H 13.198496 11.208571 4.702207 11.149631 2.453801 48 H 10.483513 10.117717 6.340605 8.753771 4.960856 46 47 48 46 H 0.000000 47 H 4.958648 0.000000 48 H 2.480878 4.307065 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2698254 0.0627912 0.0595375 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3089.1948394959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.80D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.011366 -0.012144 -0.011724 Rot= 0.999999 0.000898 0.000196 -0.000763 Ang= 0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42638700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3511. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3567 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3511. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2841 2495. Error on total polarization charges = 0.01052 SCF Done: E(RAPF) = -1794.20921626 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000138784 -0.000026361 -0.000368190 2 9 -0.000686626 0.001286260 -0.000157953 3 9 -0.000796846 -0.000163720 -0.000207145 4 8 0.000730073 -0.002817894 0.000085896 5 7 -0.000567907 0.000650705 0.000109616 6 7 0.000869616 0.000472395 -0.000521074 7 7 -0.000300493 0.000170278 -0.000446080 8 7 -0.000889734 0.001592333 0.000119411 9 7 0.000174130 0.000016736 -0.000016503 10 6 -0.000146262 -0.001132755 -0.000295411 11 6 -0.000015112 0.000627058 0.000155711 12 6 0.000780652 -0.000711717 -0.000646087 13 6 -0.000142713 0.000185073 -0.000282306 14 6 0.000216521 0.000433314 0.000161422 15 6 -0.000450924 -0.000061829 0.000506384 16 6 0.000251117 -0.000345329 0.000891006 17 6 0.000269577 0.000567653 0.000782574 18 6 -0.000194421 -0.000244580 -0.000507153 19 6 -0.000474341 -0.000022901 -0.000285901 20 6 -0.000579427 0.000018281 -0.000146122 21 6 0.000773325 -0.000096401 -0.001345825 22 6 -0.000229018 0.000003507 0.000281672 23 6 0.001285760 0.000272245 0.000412769 24 6 -0.000376608 0.000064480 -0.000292572 25 6 -0.000627509 -0.001048095 0.001900069 26 6 -0.000112050 -0.000022550 0.000037071 27 6 -0.000145065 -0.000353666 0.000844848 28 6 0.000238682 0.000137067 -0.000305235 29 6 0.000300157 0.000155249 -0.000281156 30 6 0.000000390 -0.000115253 0.000360907 31 6 -0.000163776 0.000035347 -0.000125030 32 1 0.000668751 -0.000007064 -0.000518081 33 1 0.000027868 -0.000003713 0.000394572 34 1 -0.000548199 -0.000218889 0.000222996 35 1 0.000047166 -0.000106351 -0.000319016 36 1 0.000101357 -0.000035390 -0.000016776 37 1 0.000083810 -0.000021383 -0.000050894 38 1 0.000966522 0.001385711 0.000290317 39 1 -0.000375506 -0.000510249 -0.000391076 40 1 0.000068399 -0.000032960 -0.000011975 41 1 0.000125426 0.000005551 0.000050787 42 1 0.000011284 0.000108914 -0.000132424 43 1 -0.000178507 0.000021642 0.000035048 44 1 -0.000051860 -0.000149804 0.000150287 45 1 0.000051648 0.000045840 -0.000082307 46 1 -0.000034071 0.000046087 -0.000131056 47 1 -0.000065704 -0.000006677 -0.000025298 48 1 -0.000028337 -0.000046197 0.000115282 ------------------------------------------------------------------- Cartesian Forces: Max 0.002817894 RMS 0.000531576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002491359 RMS 0.000583838 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 1.06D-04 DEPred=-3.78D-04 R=-2.80D-01 Trust test=-2.80D-01 RLast= 3.01D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00216 0.00251 0.00356 0.00663 0.00702 Eigenvalues --- 0.01057 0.01159 0.01237 0.01378 0.01671 Eigenvalues --- 0.01679 0.01692 0.01693 0.01772 0.01785 Eigenvalues --- 0.01969 0.02060 0.02065 0.02128 0.02135 Eigenvalues --- 0.02155 0.02169 0.02171 0.02172 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02260 0.02267 0.02273 0.02362 0.02423 Eigenvalues --- 0.02485 0.02528 0.02563 0.03669 0.04630 Eigenvalues --- 0.04832 0.05027 0.05430 0.05597 0.05671 Eigenvalues --- 0.05770 0.06427 0.06918 0.09250 0.12702 Eigenvalues --- 0.14581 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16922 Eigenvalues --- 0.16967 0.17992 0.18413 0.21460 0.22049 Eigenvalues --- 0.22362 0.22718 0.23327 0.23606 0.23755 Eigenvalues --- 0.23936 0.24057 0.24562 0.24659 0.24991 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26371 0.27362 0.27924 0.29056 Eigenvalues --- 0.29326 0.29575 0.31870 0.33153 0.34184 Eigenvalues --- 0.34440 0.34441 0.34457 0.34726 0.34831 Eigenvalues --- 0.35319 0.35393 0.35403 0.35441 0.35482 Eigenvalues --- 0.35505 0.35598 0.35729 0.35830 0.35857 Eigenvalues --- 0.35938 0.38594 0.40879 0.41543 0.42308 Eigenvalues --- 0.42718 0.42985 0.44279 0.45292 0.45323 Eigenvalues --- 0.46578 0.46621 0.47153 0.47382 0.47567 Eigenvalues --- 0.47615 0.48002 0.48128 0.48770 0.51784 Eigenvalues --- 0.52088 0.53343 0.55083 0.56316 0.58035 Eigenvalues --- 0.60726 0.64882 1.25809 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-8.42437464D-04. DidBck=T Rises=T En-DIIS coefs: 0.46808 0.53192 Iteration 1 RMS(Cart)= 0.07030578 RMS(Int)= 0.00122336 Iteration 2 RMS(Cart)= 0.00223881 RMS(Int)= 0.00000558 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000547 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31017 -0.00041 0.00161 -0.00365 -0.00203 3.30814 R2 3.23675 -0.00035 0.00181 -0.00393 -0.00212 3.23463 R3 2.55692 -0.00063 0.00185 -0.00403 -0.00218 2.55473 R4 2.53196 0.00084 -0.00217 0.00477 0.00260 2.53456 R5 2.65549 0.00003 -0.00305 0.00587 0.00282 2.65831 R6 1.84602 0.00114 -0.00003 0.00098 0.00095 1.84697 R7 2.55488 -0.00055 -0.00159 0.00266 0.00107 2.55595 R8 2.73717 0.00173 -0.00069 0.00321 0.00252 2.73969 R9 2.53691 0.00013 0.00206 -0.00385 -0.00178 2.53513 R10 2.45324 0.00072 -0.00208 0.00444 0.00236 2.45560 R11 2.60382 -0.00035 -0.00169 0.00295 0.00126 2.60509 R12 2.50117 0.00047 0.00083 -0.00126 -0.00043 2.50074 R13 2.50227 -0.00014 -0.00333 0.00627 0.00294 2.50521 R14 2.55847 -0.00083 -0.00163 0.00246 0.00083 2.55930 R15 2.19841 0.00016 -0.00067 0.00135 0.00067 2.19908 R16 2.95589 -0.00076 -0.00137 0.00142 0.00005 2.95594 R17 2.92486 0.00031 -0.00083 0.00206 0.00123 2.92609 R18 2.90116 0.00065 -0.00023 0.00139 0.00115 2.90231 R19 2.89407 0.00002 -0.00053 0.00104 0.00051 2.89458 R20 2.84610 -0.00034 -0.00129 0.00201 0.00073 2.84682 R21 2.06790 -0.00075 0.00094 -0.00273 -0.00179 2.06612 R22 2.06520 0.00009 0.00039 -0.00064 -0.00025 2.06496 R23 2.05891 0.00049 0.00071 -0.00076 -0.00005 2.05885 R24 2.63698 0.00061 -0.00052 0.00156 0.00105 2.63803 R25 2.64102 -0.00001 -0.00076 0.00147 0.00071 2.64173 R26 2.06140 0.00021 -0.00010 0.00045 0.00035 2.06175 R27 2.06542 -0.00008 0.00012 -0.00033 -0.00021 2.06521 R28 2.06554 0.00004 0.00021 -0.00035 -0.00015 2.06540 R29 2.61739 0.00020 -0.00013 0.00042 0.00030 2.61768 R30 2.62932 0.00020 -0.00031 0.00077 0.00045 2.62978 R31 2.04877 -0.00016 0.00013 -0.00044 -0.00031 2.04845 R32 2.59522 0.00033 0.00013 0.00001 0.00014 2.59537 R33 2.77864 -0.00020 -0.00025 0.00024 -0.00001 2.77863 R34 2.62206 -0.00038 -0.00001 -0.00033 -0.00034 2.62171 R35 2.04754 -0.00004 -0.00022 0.00037 0.00015 2.04770 R36 2.62053 -0.00032 -0.00014 -0.00004 -0.00018 2.62035 R37 2.04909 -0.00009 -0.00023 0.00034 0.00011 2.04920 R38 2.04328 -0.00016 0.00010 -0.00037 -0.00027 2.04301 R39 2.04249 -0.00009 -0.00039 0.00065 0.00026 2.04275 R40 2.65219 0.00010 -0.00130 0.00259 0.00129 2.65347 R41 2.65297 -0.00054 -0.00171 0.00277 0.00106 2.65403 R42 2.04402 -0.00021 -0.00045 0.00062 0.00017 2.04418 R43 2.61685 0.00024 0.00028 -0.00033 -0.00004 2.61681 R44 2.05032 -0.00009 0.00054 -0.00114 -0.00060 2.04972 R45 2.61811 0.00031 0.00052 -0.00073 -0.00021 2.61790 R46 2.04842 0.00010 0.00060 -0.00103 -0.00043 2.04799 R47 2.65240 -0.00028 -0.00135 0.00234 0.00098 2.65339 R48 2.05006 -0.00007 0.00009 -0.00026 -0.00017 2.04989 R49 2.64988 -0.00007 -0.00092 0.00170 0.00078 2.65066 R50 2.05049 -0.00013 -0.00002 -0.00011 -0.00013 2.05036 R51 2.69942 0.00008 0.00143 -0.00266 -0.00123 2.69819 A1 1.56296 -0.00002 -0.00173 0.00322 0.00149 1.56445 A2 1.87219 0.00078 0.00123 -0.00032 0.00091 1.87310 A3 2.09491 0.00224 0.00046 0.00289 0.00335 2.09826 A4 1.91038 -0.00067 -0.00104 0.00084 -0.00020 1.91018 A5 2.27732 -0.00158 0.00049 -0.00359 -0.00310 2.27422 A6 1.95832 -0.00041 0.00089 -0.00229 -0.00140 1.95692 A7 1.79600 -0.00053 -0.00280 0.00443 0.00163 1.79763 A8 1.79641 -0.00161 -0.00392 0.00451 0.00059 1.79700 A9 1.87983 -0.00246 -0.00354 -0.00059 -0.00414 1.87569 A10 1.90431 0.00167 0.00035 0.00353 0.00388 1.90820 A11 1.92771 0.00097 0.00281 -0.00073 0.00209 1.92980 A12 1.91893 0.00030 0.00011 -0.00108 -0.00096 1.91797 A13 1.90383 0.00202 0.00071 0.00361 0.00431 1.90814 A14 1.92863 -0.00249 -0.00052 -0.00465 -0.00517 1.92346 A15 1.94228 -0.00002 -0.00243 0.00404 0.00163 1.94391 A16 1.97407 -0.00023 -0.00312 0.00450 0.00139 1.97546 A17 1.85221 0.00032 0.00185 -0.00098 0.00087 1.85308 A18 1.92036 -0.00005 -0.00143 0.00144 0.00003 1.92039 A19 1.89903 0.00001 0.00415 -0.00704 -0.00289 1.89614 A20 1.87197 -0.00001 0.00156 -0.00288 -0.00134 1.87063 A21 1.94546 0.00225 0.00120 0.00225 0.00344 1.94891 A22 1.88855 0.00010 0.00316 -0.00083 0.00230 1.89085 A23 1.88173 -0.00152 -0.00159 -0.00425 -0.00584 1.87589 A24 1.89341 -0.00029 -0.00185 0.00650 0.00464 1.89805 A25 1.94731 -0.00082 -0.00200 -0.00084 -0.00284 1.94447 A26 1.90628 0.00029 0.00129 -0.00303 -0.00173 1.90455 A27 2.14996 -0.00025 0.00099 -0.00232 -0.00135 2.14861 A28 2.10439 0.00059 -0.00090 0.00271 0.00178 2.10617 A29 2.02878 -0.00033 -0.00008 -0.00028 -0.00038 2.02841 A30 1.92393 0.00035 -0.00365 0.00793 0.00428 1.92821 A31 1.93120 0.00004 0.00018 -0.00026 -0.00008 1.93112 A32 1.91994 -0.00001 0.00103 -0.00203 -0.00100 1.91894 A33 1.90022 -0.00019 0.00079 -0.00195 -0.00116 1.89906 A34 1.89702 -0.00016 0.00060 -0.00157 -0.00097 1.89605 A35 1.89081 -0.00003 0.00113 -0.00233 -0.00119 1.88962 A36 1.98049 0.00024 0.00075 -0.00099 -0.00024 1.98025 A37 2.10977 -0.00033 0.00059 -0.00173 -0.00114 2.10864 A38 2.19247 0.00009 -0.00120 0.00241 0.00121 2.19369 A39 2.08280 0.00026 0.00011 0.00022 0.00031 2.08311 A40 2.04149 -0.00027 -0.00014 -0.00020 -0.00035 2.04113 A41 2.15888 0.00002 0.00005 0.00001 0.00006 2.15894 A42 2.13444 0.00014 -0.00026 0.00077 0.00051 2.13495 A43 2.05381 0.00047 -0.00230 0.00567 0.00337 2.05718 A44 2.09493 -0.00061 0.00254 -0.00644 -0.00390 2.09103 A45 1.99989 0.00012 -0.00054 0.00121 0.00067 2.00056 A46 2.07779 -0.00019 -0.00270 0.00486 0.00216 2.07995 A47 2.20550 0.00007 0.00323 -0.00607 -0.00284 2.20267 A48 2.04898 0.00000 0.00064 -0.00124 -0.00060 2.04838 A49 2.11074 -0.00005 0.00046 -0.00098 -0.00052 2.11022 A50 2.12346 0.00004 -0.00110 0.00222 0.00112 2.12459 A51 2.06706 0.00002 0.00111 -0.00217 -0.00106 2.06600 A52 2.12198 -0.00011 0.00064 -0.00148 -0.00084 2.12114 A53 2.09415 0.00010 -0.00175 0.00365 0.00190 2.09605 A54 1.92425 0.00141 0.00322 -0.00363 -0.00041 1.92384 A55 2.14470 -0.00062 -0.00071 0.00031 -0.00041 2.14429 A56 2.21422 -0.00079 -0.00251 0.00330 0.00079 2.21501 A57 1.92309 0.00007 0.00063 -0.00116 -0.00053 1.92256 A58 2.10733 -0.00019 0.00042 -0.00122 -0.00080 2.10653 A59 2.25274 0.00012 -0.00105 0.00238 0.00133 2.25407 A60 2.06969 -0.00008 0.00041 -0.00088 -0.00046 2.06922 A61 2.08529 -0.00008 0.00104 -0.00207 -0.00103 2.08427 A62 2.12820 0.00016 -0.00145 0.00295 0.00149 2.12969 A63 2.12407 0.00027 0.00277 -0.00483 -0.00206 2.12201 A64 2.08604 -0.00012 -0.00250 0.00460 0.00210 2.08814 A65 2.07308 -0.00016 -0.00027 0.00023 -0.00004 2.07304 A66 1.99770 0.00140 0.00454 -0.00615 -0.00162 1.99608 A67 2.12495 -0.00067 -0.00162 0.00191 0.00029 2.12524 A68 2.16052 -0.00073 -0.00291 0.00424 0.00133 2.16185 A69 2.10935 0.00008 0.00030 -0.00041 -0.00012 2.10924 A70 2.10086 0.00001 -0.00094 0.00187 0.00092 2.10179 A71 2.07294 -0.00010 0.00064 -0.00144 -0.00080 2.07214 A72 2.10976 0.00014 -0.00097 0.00209 0.00112 2.11088 A73 2.07320 0.00003 -0.00238 0.00471 0.00233 2.07553 A74 2.10022 -0.00017 0.00335 -0.00680 -0.00345 2.09678 A75 2.09110 0.00000 0.00119 -0.00226 -0.00107 2.09003 A76 2.09902 -0.00002 0.00165 -0.00322 -0.00157 2.09745 A77 2.09306 0.00002 -0.00285 0.00549 0.00264 2.09570 A78 2.09052 0.00002 0.00235 -0.00448 -0.00213 2.08839 A79 2.10020 -0.00003 0.00037 -0.00079 -0.00041 2.09979 A80 2.09246 0.00002 -0.00272 0.00526 0.00254 2.09501 A81 2.09255 -0.00008 -0.00260 0.00483 0.00224 2.09479 A82 2.09432 0.00013 0.00076 -0.00124 -0.00048 2.09385 A83 2.09631 -0.00005 0.00183 -0.00359 -0.00176 2.09455 A84 3.14307 -0.00015 -0.00149 -0.00073 -0.00222 3.14085 A85 3.14075 0.00003 0.00020 0.00038 0.00058 3.14133 D1 0.00580 0.00006 0.00030 0.00083 0.00113 0.00693 D2 3.11684 0.00004 0.00551 -0.00932 -0.00382 3.11302 D3 -0.00247 -0.00009 -0.00133 0.00035 -0.00098 -0.00345 D4 3.13248 -0.00005 -0.00068 0.00006 -0.00062 3.13186 D5 -2.80051 0.00126 0.01516 -0.00883 0.00634 -2.79417 D6 -0.71808 0.00114 0.01346 -0.00848 0.00497 -0.71311 D7 1.40518 -0.00026 0.01485 -0.01242 0.00242 1.40760 D8 3.10528 0.00009 0.00072 0.00086 0.00159 3.10687 D9 -0.00355 0.00015 0.00300 -0.00296 0.00005 -0.00350 D10 -1.00008 -0.00044 -0.00105 -0.00007 -0.00112 -1.00120 D11 1.08048 0.00061 -0.00059 0.00874 0.00815 1.08864 D12 3.14026 0.00018 0.00177 0.00241 0.00417 -3.13875 D13 2.10090 -0.00048 -0.00391 0.00480 0.00089 2.10179 D14 -2.10173 0.00057 -0.00345 0.01361 0.01016 -2.09156 D15 -0.04195 0.00014 -0.00110 0.00728 0.00618 -0.03577 D16 -0.00137 -0.00020 -0.00318 0.00243 -0.00075 -0.00212 D17 -3.13685 -0.00002 -0.00358 0.00613 0.00255 -3.13430 D18 -3.10567 -0.00022 -0.00058 -0.00209 -0.00266 -3.10833 D19 0.04203 -0.00004 -0.00098 0.00161 0.00064 0.04267 D20 -0.00741 0.00000 0.00083 -0.00175 -0.00092 -0.00833 D21 -3.11675 0.00003 -0.00470 0.00906 0.00436 -3.11239 D22 0.00555 -0.00008 -0.00193 0.00208 0.00015 0.00570 D23 -3.13309 -0.00001 0.00010 -0.00003 0.00008 -3.13302 D24 0.00747 -0.00005 -0.00194 0.00259 0.00065 0.00812 D25 -3.14032 -0.00003 -0.00169 0.00272 0.00103 -3.13929 D26 0.00554 0.00015 0.00182 -0.00076 0.00107 0.00661 D27 3.14071 -0.00004 0.00225 -0.00466 -0.00240 3.13831 D28 -0.00830 -0.00006 0.00013 -0.00121 -0.00108 -0.00939 D29 3.13963 -0.00009 -0.00014 -0.00132 -0.00146 3.13817 D30 -0.94485 0.00018 0.02884 -0.03705 -0.00820 -0.95305 D31 1.22739 -0.00008 0.02272 -0.02853 -0.00581 1.22158 D32 -3.00807 -0.00001 0.02407 -0.03019 -0.00612 -3.01419 D33 -3.01795 -0.00055 0.03044 -0.04034 -0.00990 -3.02785 D34 -0.84571 -0.00080 0.02432 -0.03182 -0.00751 -0.85322 D35 1.20202 -0.00074 0.02566 -0.03348 -0.00782 1.19420 D36 1.14783 0.00105 0.03055 -0.03622 -0.00566 1.14217 D37 -2.96312 0.00080 0.02443 -0.02770 -0.00327 -2.96639 D38 -0.91539 0.00086 0.02578 -0.02936 -0.00359 -0.91897 D39 1.11165 0.00211 0.03015 0.03051 0.06067 1.17232 D40 -0.96601 0.00082 0.02672 0.02604 0.05275 -0.91326 D41 -3.06672 0.00116 0.02756 0.02606 0.05363 -3.01309 D42 -3.11354 0.00030 0.02613 0.03126 0.05739 -3.05615 D43 1.09198 -0.00099 0.02269 0.02679 0.04947 1.14145 D44 -1.00873 -0.00066 0.02354 0.02681 0.05035 -0.95837 D45 -1.01105 0.00141 0.02675 0.03208 0.05884 -0.95221 D46 -3.08871 0.00012 0.02332 0.02761 0.05092 -3.03779 D47 1.09377 0.00046 0.02416 0.02763 0.05180 1.14557 D48 3.12481 0.00041 0.04339 0.03362 0.07701 -3.08137 D49 -0.00580 -0.00003 0.04293 0.02178 0.06472 0.05892 D50 1.06194 0.00160 0.04561 0.03258 0.07819 1.14013 D51 -2.06867 0.00116 0.04516 0.02074 0.06589 -2.00277 D52 -1.04955 0.00149 0.04534 0.03451 0.07985 -0.96970 D53 2.10302 0.00106 0.04489 0.02267 0.06756 2.17058 D54 1.13297 -0.00027 -0.00592 0.00598 0.00007 1.13304 D55 -0.96993 -0.00029 -0.00464 0.00340 -0.00124 -0.97116 D56 -3.05852 -0.00026 -0.00683 0.00776 0.00093 -3.05758 D57 -1.06923 0.00008 0.00095 -0.00393 -0.00298 -1.07221 D58 3.11105 0.00006 0.00223 -0.00651 -0.00428 3.10677 D59 1.02246 0.00009 0.00004 -0.00215 -0.00211 1.02035 D60 -3.11542 0.00011 -0.00255 0.00286 0.00031 -3.11511 D61 1.06487 0.00009 -0.00127 0.00027 -0.00100 1.06387 D62 -1.02372 0.00012 -0.00346 0.00463 0.00117 -1.02255 D63 1.94094 0.00016 0.00048 0.00064 0.00112 1.94207 D64 -1.23513 0.00015 0.00639 -0.01089 -0.00450 -1.23962 D65 -2.15812 -0.00007 -0.00610 0.01045 0.00434 -2.15378 D66 0.94900 -0.00009 -0.00019 -0.00109 -0.00128 0.94772 D67 -0.09516 -0.00009 -0.00101 0.00114 0.00012 -0.09504 D68 3.01196 -0.00011 0.00490 -0.01040 -0.00550 3.00646 D69 -0.00370 0.00056 0.00431 -0.00047 0.00385 0.00015 D70 -3.13804 -0.00019 0.00050 -0.00678 -0.00627 3.13888 D71 3.12735 0.00098 0.00474 0.01092 0.01565 -3.14019 D72 -0.00699 0.00024 0.00093 0.00460 0.00553 -0.00146 D73 3.13777 0.00013 -0.00081 0.00620 0.00540 -3.14001 D74 0.00013 0.00046 0.00207 0.00732 0.00940 0.00954 D75 0.00643 -0.00028 -0.00123 -0.00484 -0.00607 0.00036 D76 -3.13121 0.00006 0.00164 -0.00372 -0.00207 -3.13328 D77 -3.13169 -0.00078 -0.00396 -0.00737 -0.01132 3.14017 D78 0.00875 -0.00063 -0.00321 -0.00571 -0.00892 -0.00016 D79 0.00280 -0.00004 -0.00024 -0.00119 -0.00143 0.00138 D80 -3.13993 0.00011 0.00051 0.00047 0.00098 -3.13896 D81 -0.00184 0.00013 0.00084 0.00173 0.00258 0.00074 D82 3.14029 0.00017 0.00070 0.00239 0.00309 -3.13980 D83 3.13571 -0.00021 -0.00212 0.00062 -0.00148 3.13423 D84 -0.00534 -0.00017 -0.00226 0.00128 -0.00097 -0.00631 D85 -0.00107 0.00012 0.00212 -0.00142 0.00069 -0.00038 D86 -3.13530 0.00007 0.00139 -0.00108 0.00030 -3.13500 D87 3.13732 0.00004 -0.00012 0.00089 0.00078 3.13810 D88 0.00310 -0.00001 -0.00085 0.00124 0.00039 0.00348 D89 -3.02795 -0.00007 0.00040 -0.00281 -0.00241 -3.03036 D90 0.11442 -0.00008 0.00062 -0.00338 -0.00276 0.11166 D91 0.11697 0.00001 0.00271 -0.00521 -0.00250 0.11447 D92 -3.02385 0.00000 0.00294 -0.00578 -0.00284 -3.02669 D93 -3.14119 -0.00001 -0.00039 0.00072 0.00034 -3.14085 D94 0.00230 -0.00012 -0.00022 -0.00225 -0.00247 -0.00017 D95 0.00156 -0.00016 -0.00114 -0.00095 -0.00209 -0.00053 D96 -3.13814 -0.00027 -0.00097 -0.00392 -0.00489 3.14016 D97 3.14075 -0.00004 0.00009 -0.00101 -0.00092 3.13983 D98 -0.00275 0.00008 -0.00008 0.00198 0.00191 -0.00085 D99 -0.00137 -0.00007 0.00024 -0.00167 -0.00142 -0.00279 D100 3.13831 0.00004 0.00006 0.00133 0.00140 3.13971 D101 -3.13550 -0.00001 0.00050 -0.00111 -0.00061 -3.13611 D102 0.01429 -0.00001 0.00143 -0.00290 -0.00147 0.01282 D103 0.00532 -0.00000 0.00028 -0.00054 -0.00026 0.00506 D104 -3.12807 -0.00000 0.00121 -0.00233 -0.00112 -3.12919 D105 3.13674 0.00001 -0.00074 0.00154 0.00080 3.13754 D106 -0.00284 0.00001 -0.00087 0.00178 0.00091 -0.00193 D107 -0.00410 0.00000 -0.00052 0.00099 0.00046 -0.00364 D108 3.13951 0.00000 -0.00066 0.00123 0.00057 3.14008 D109 -0.00290 0.00000 0.00017 -0.00030 -0.00013 -0.00303 D110 -3.14052 0.00000 0.00043 -0.00075 -0.00032 -3.14084 D111 3.13062 0.00000 -0.00076 0.00147 0.00072 3.13134 D112 -0.00700 0.00001 -0.00050 0.00103 0.00053 -0.00647 D113 0.00048 0.00000 0.00032 -0.00058 -0.00026 0.00022 D114 -3.13943 -0.00000 -0.00003 -0.00003 -0.00006 -3.13949 D115 3.14003 0.00000 0.00045 -0.00081 -0.00036 3.13966 D116 0.00012 -0.00000 0.00009 -0.00026 -0.00016 -0.00005 D117 -0.00081 0.00000 -0.00037 0.00071 0.00034 -0.00048 D118 -3.14112 0.00001 0.00004 0.00012 0.00016 -3.14096 D119 3.13682 -0.00000 -0.00062 0.00114 0.00052 3.13734 D120 -0.00349 0.00001 -0.00021 0.00055 0.00034 -0.00315 D121 0.00201 -0.00000 0.00013 -0.00027 -0.00014 0.00187 D122 -3.14086 -0.00001 -0.00028 0.00032 0.00004 -3.14083 D123 -3.14125 0.00000 0.00049 -0.00083 -0.00034 3.14159 D124 -0.00094 -0.00000 0.00007 -0.00024 -0.00016 -0.00111 Item Value Threshold Converged? Maximum Force 0.002491 0.000002 NO RMS Force 0.000584 0.000001 NO Maximum Displacement 0.435445 0.000006 NO RMS Displacement 0.070652 0.000004 NO Predicted change in Energy=-4.452613D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.779614 -1.683289 2.589612 2 9 0 -3.598508 -1.082868 1.735149 3 9 0 -6.983462 -1.124082 -1.494413 4 8 0 -0.854646 0.297193 -1.236933 5 7 0 -2.169943 2.048542 0.735677 6 7 0 1.558783 -1.010115 0.243529 7 7 0 -1.853726 2.765035 -0.367063 8 7 0 -3.566245 3.732962 0.725946 9 7 0 8.668291 0.911363 -1.700121 10 6 0 -1.555236 -0.197295 -0.121807 11 6 0 -0.881044 -1.545411 0.296310 12 6 0 -1.457220 0.822979 1.038813 13 6 0 -3.026596 -0.454211 -0.479430 14 6 0 -0.815258 -2.525006 -0.879409 15 6 0 0.490056 -1.362814 0.893138 16 6 0 -3.974460 -0.880923 0.452367 17 6 0 -3.486649 -0.264409 -1.785789 18 6 0 2.669833 -0.963419 1.058266 19 6 0 -5.304793 -1.113309 0.144079 20 6 0 -4.812263 -0.485036 -2.147277 21 6 0 -3.192344 2.638210 1.373402 22 6 0 2.433029 -1.299473 2.368702 23 6 0 -5.700383 -0.907060 -1.169584 24 6 0 3.964531 -0.570098 0.482864 25 6 0 -2.722772 3.762445 -0.333240 26 6 0 5.151058 -0.631881 1.231192 27 6 0 4.026025 -0.120020 -0.846096 28 6 0 6.361320 -0.251561 0.676061 29 6 0 5.230603 0.261795 -1.413864 30 6 0 6.407337 0.198794 -0.653070 31 6 0 7.652826 0.591366 -1.230401 32 1 0 -1.517285 -1.975625 1.074456 33 1 0 -0.405141 1.068638 1.202629 34 1 0 -1.877066 0.419428 1.959618 35 1 0 -0.164559 -2.136282 -1.664162 36 1 0 -1.810898 -2.692105 -1.297892 37 1 0 -0.419668 -3.486388 -0.542045 38 1 0 -1.047400 1.253217 -1.301169 39 1 0 -2.771094 0.059232 -2.532971 40 1 0 -6.003178 -1.441921 0.904638 41 1 0 -5.154968 -0.335301 -3.165133 42 1 0 -3.615921 2.248538 2.288578 43 1 0 3.123740 -1.335913 3.199424 44 1 0 -2.738063 4.530540 -1.094784 45 1 0 5.136140 -0.986276 2.256218 46 1 0 3.111846 -0.072764 -1.426235 47 1 0 7.271431 -0.304370 1.263944 48 1 0 5.265923 0.609767 -2.440946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.500952 0.000000 3 F 8.789615 4.678641 0.000000 4 O 4.608207 4.273947 6.296722 0.000000 5 N 5.105245 3.584058 6.181328 2.947612 0.000000 6 N 2.562103 5.369159 8.717992 3.118568 4.847782 7 N 5.955165 4.719101 6.535315 2.800906 1.352549 8 N 7.189960 4.920544 6.340209 4.796892 2.187927 9 N 9.346938 12.893890 15.784889 9.553956 11.166629 10 C 3.874468 2.899566 5.675264 1.406716 2.481316 11 C 2.834789 3.109471 6.373673 2.397233 3.843280 12 C 3.699971 2.949958 6.383387 2.412170 1.449783 13 C 5.041517 2.372057 4.139530 2.419873 2.911033 14 C 3.909759 4.081930 6.355121 2.845028 5.035972 15 C 1.750592 4.183743 7.849259 3.016795 4.328712 16 C 5.273787 1.351906 3.592099 3.738306 3.452291 17 C 6.273624 3.616544 3.612705 2.746649 3.666230 18 C 2.536959 6.305913 9.986395 4.390790 5.709589 19 C 6.582212 2.333203 2.345784 4.868318 4.491612 20 C 7.425834 4.111427 2.355572 4.135618 4.659645 21 C 5.994244 3.760618 6.062325 4.214147 1.341531 22 C 1.711694 6.068587 10.179623 5.134078 5.921430 23 C 7.531564 3.589744 1.341232 4.993589 4.982932 24 C 3.977597 7.683145 11.138900 5.189833 6.674801 25 C 7.103928 5.340619 6.586346 4.039124 2.094198 26 C 4.696838 8.775663 12.446597 6.559215 7.811995 27 C 4.978663 8.106997 11.074171 4.914039 6.752384 28 C 6.071817 10.050419 13.548265 7.485376 8.836090 29 C 6.294638 9.469826 12.292702 6.087924 7.910820 30 C 6.762284 10.366445 13.482261 7.286081 8.883688 31 C 8.185817 11.755427 14.738840 8.512560 10.123025 32 H 2.767111 2.359029 6.099451 3.308673 4.090802 33 H 3.301586 3.887177 7.440186 2.597816 2.071903 34 H 3.446195 2.295787 6.355158 3.358307 2.058598 35 H 4.380783 4.945402 6.895709 2.565258 5.224323 36 H 4.779242 3.870986 5.408580 3.139115 5.170885 37 H 3.807456 4.589940 7.040660 3.871378 5.944030 38 H 5.205692 4.602681 6.397322 0.977375 2.457923 39 H 6.471844 4.495092 4.496986 2.325750 3.873345 40 H 6.993115 2.569261 2.611020 5.841081 5.187058 41 H 8.375765 5.195593 2.599398 4.755079 5.459798 42 H 5.905135 3.377108 6.084893 4.884836 2.131280 43 H 2.446930 6.884530 11.145964 6.178662 6.748901 44 H 8.034954 6.345016 7.082222 4.635589 3.135866 45 H 4.424511 8.750710 12.687434 7.052582 8.056117 46 H 4.915295 7.486221 10.150131 3.988203 6.088604 47 H 6.767755 10.907964 14.542436 8.523462 9.744476 48 H 7.119803 9.943989 12.407643 6.245696 8.212984 6 7 8 9 10 6 N 0.000000 7 N 5.125407 0.000000 8 N 6.999673 2.250394 0.000000 9 N 7.616755 10.766893 12.787928 0.000000 10 C 3.239022 2.987415 4.495528 10.403879 0.000000 11 C 2.498416 4.468346 5.937686 10.060382 1.564217 12 C 3.617870 2.430079 3.607475 10.489782 1.548420 13 C 4.675190 3.428089 4.390509 11.837452 1.535839 14 C 3.031824 5.415297 7.021913 10.120271 2.557296 15 C 1.299448 4.911269 6.515249 8.875832 2.563546 16 C 5.538689 4.296741 4.639981 12.949310 2.578694 17 C 5.489134 3.722465 4.721665 12.211975 2.550234 18 C 1.378553 6.032869 7.813776 6.863308 4.453170 19 C 6.865072 5.216577 5.181454 14.238941 3.868973 20 C 6.825092 4.741842 5.253520 13.560059 3.846238 21 C 6.095908 2.199364 1.325702 12.373488 3.599425 22 C 2.316116 6.510062 8.000959 7.766699 4.829461 23 C 7.396148 5.378205 5.447695 14.492996 4.334033 24 C 2.457340 6.760000 8.676867 5.393098 5.565289 25 C 6.437523 1.323333 1.354324 11.821731 4.133689 26 C 3.744727 7.947355 9.762096 4.831680 6.855206 27 C 2.840217 6.566924 8.657907 4.831536 5.628592 28 C 4.881276 8.813339 10.697452 3.510093 7.956847 29 C 4.224567 7.586153 9.695995 3.510211 6.922990 30 C 5.076793 8.655204 10.670725 2.591521 7.990100 31 C 6.471057 9.790032 11.813742 1.163702 9.308028 32 H 3.329391 4.966390 6.075168 10.944356 2.143582 33 H 3.016304 2.727653 4.161542 9.527742 2.163201 34 H 4.098001 3.303916 3.918518 11.173193 2.194596 35 H 2.806679 5.344030 7.192504 9.343911 2.841217 36 H 4.069376 5.536123 6.961225 11.088740 2.769949 37 H 3.265475 6.416185 7.976702 10.162300 3.504889 38 H 3.781660 1.951489 4.074667 9.729886 1.937209 39 H 5.253598 3.585261 4.974847 11.501273 2.712531 40 H 7.603076 6.044307 5.722760 15.085579 4.731476 41 H 7.559683 5.323483 5.849384 13.956465 4.715819 42 H 6.448148 3.228704 2.155876 12.984592 4.004808 43 H 3.360439 7.369720 8.750286 7.732906 5.849773 44 H 7.138125 2.104433 2.153386 11.982061 4.969727 45 H 4.104749 8.355367 10.017208 5.632916 7.145069 46 H 2.465511 5.816515 7.982001 5.649566 4.847545 47 H 5.845825 9.764728 11.577769 3.494983 8.935425 48 H 4.855236 7.722407 9.888920 3.495123 7.249687 11 12 13 14 15 11 C 0.000000 12 C 2.548050 0.000000 13 C 2.529009 2.529668 0.000000 14 C 1.531747 3.911610 3.055846 0.000000 15 C 1.506473 2.931006 3.882827 2.489268 0.000000 16 C 3.167826 3.095755 1.395985 3.802262 4.512028 17 C 3.572853 3.644087 1.397943 3.614990 4.919078 18 C 3.678046 4.497128 5.922255 4.282405 2.222209 19 C 4.447408 4.399270 2.452214 4.816258 5.848385 20 C 4.748683 4.808158 2.443618 4.663155 6.174885 21 C 4.899481 2.533312 3.608812 6.114286 5.458838 22 C 3.916424 4.626818 6.215612 4.754316 2.440583 23 C 5.077634 5.086697 2.798307 5.154260 6.540954 24 C 4.946275 5.625400 7.057996 5.340771 3.587297 25 C 5.653462 3.482041 4.230114 6.593098 6.172078 26 C 6.172098 6.769266 8.356544 6.605716 4.730062 27 C 5.236044 5.874360 7.070049 5.405838 4.131894 28 C 7.366824 7.900367 9.460931 7.687087 5.979444 29 C 6.598706 7.145454 8.340693 6.678647 5.516738 30 C 7.554077 8.068663 9.458100 7.722447 6.312178 31 C 8.928808 9.391268 10.756731 9.030139 7.722274 32 H 1.093342 2.799475 2.647128 2.147615 2.106616 33 H 2.807339 1.092728 3.467048 4.173411 2.609430 34 H 2.760298 1.089499 2.834364 4.225778 3.149132 35 H 2.169316 4.211208 3.524800 1.091033 2.750738 36 H 2.172790 4.235693 2.675065 1.092863 3.444128 37 H 2.164047 4.705983 3.999262 1.092961 2.719727 38 H 3.226753 2.414244 2.740033 3.808771 3.744646 39 H 3.761914 3.881651 2.132120 3.638385 4.939184 40 H 5.159169 5.080699 3.428010 5.591995 6.493726 41 H 5.631375 5.717352 3.428863 5.371446 7.027919 42 H 5.083575 2.873000 3.913315 6.377036 5.643419 43 H 4.950783 5.505838 7.220665 5.793662 3.500853 44 H 6.503910 4.465288 5.030870 7.316030 7.007440 45 H 6.352982 6.944629 8.625377 6.900651 4.856528 46 H 4.591190 5.268318 6.222734 4.662044 3.730617 47 H 8.302972 8.804030 10.445629 8.655618 6.873489 48 H 7.065591 7.573297 8.587518 7.017547 6.149480 16 17 18 19 20 16 C 0.000000 17 C 2.372212 0.000000 18 C 6.672372 6.817590 0.000000 19 C 1.385218 2.784002 8.028253 0.000000 20 C 2.759853 1.391618 8.153901 2.426443 0.000000 21 C 3.720794 4.300267 6.887391 4.477451 4.977347 22 C 6.701003 7.305733 1.373409 8.053415 8.576225 23 C 2.368591 2.386069 8.661813 1.387351 1.386631 24 C 7.945132 7.794891 1.470385 9.291405 9.162805 25 C 4.872860 4.348443 7.304126 5.537838 5.069300 26 C 9.162078 9.156811 2.509243 10.523231 10.521567 27 C 8.140807 7.572592 2.485392 9.435636 8.941009 28 C 10.357340 10.151028 3.778876 11.709987 11.527129 29 C 9.461596 8.741035 3.764321 10.738373 10.097267 30 C 10.496165 9.969382 4.271808 11.812326 11.339299 31 C 11.840318 11.186095 5.699612 13.141347 12.545029 32 H 2.760992 3.871389 4.307758 3.994296 4.843377 33 H 4.135664 4.494813 3.688572 5.466992 5.749652 34 H 2.891674 4.133577 4.837250 4.170704 5.128355 35 H 4.535523 3.815100 4.101341 5.544205 4.955922 36 H 3.320360 2.989966 5.349466 4.096240 3.821100 37 H 4.518169 4.618921 4.297835 5.474186 5.556958 38 H 4.024564 2.913414 4.929323 5.080805 4.232211 39 H 3.353241 1.083995 6.598976 3.867956 2.147407 40 H 2.152897 3.867538 8.687559 1.083595 3.412931 41 H 3.844165 2.165850 8.913986 3.402738 1.084388 42 H 3.646060 4.788745 7.165266 4.330495 5.346071 43 H 7.624813 8.348516 2.220212 8.967990 9.606838 44 H 5.762489 4.901979 8.004033 6.322651 5.528657 45 H 9.288057 9.550466 2.741949 10.653184 10.890947 46 H 7.375500 6.611062 2.676076 8.624872 7.967520 47 H 11.289869 11.182073 4.653102 12.651873 12.557258 48 H 9.796841 8.820484 4.632395 11.017775 10.141729 21 22 23 24 25 21 C 0.000000 22 C 6.938356 0.000000 23 C 5.032492 8.878393 0.000000 24 C 7.893488 2.536508 9.810948 0.000000 25 C 2.096910 7.714000 5.600886 8.009805 0.000000 26 C 8.962481 3.021140 11.117249 1.404158 9.151762 27 C 8.039829 3.776728 9.763560 1.404452 7.802744 28 C 10.005476 4.403933 12.219688 2.425570 9.982568 29 C 9.184891 4.956993 10.996015 2.427459 8.756624 30 C 10.109956 5.212584 12.169083 2.801578 9.806160 31 C 11.339624 6.616275 13.437157 4.229397 10.886399 32 H 4.917587 4.211560 4.865784 5.689973 6.029947 33 H 3.203313 3.875937 6.129467 4.722029 3.871292 34 H 2.645108 4.658207 5.115587 6.106081 4.141036 35 H 6.417948 4.869467 5.692183 4.910401 6.565880 36 H 6.120169 5.778776 4.281466 6.405434 6.589635 37 H 6.990520 4.625249 5.910389 5.364363 7.608776 38 H 3.697610 5.665472 5.131701 5.623763 3.168593 39 H 4.699823 7.277044 3.372429 7.406751 4.307545 40 H 4.976745 8.563490 2.163368 10.014649 6.275256 41 H 5.769919 9.440904 2.146299 9.824881 5.543168 42 H 1.081114 7.013174 5.124614 8.286650 3.156511 43 H 7.682508 1.080976 9.855826 2.945013 8.523771 44 H 3.143124 8.527894 6.192610 8.569145 1.081735 45 H 9.125782 2.723519 11.365414 2.165792 9.540342 46 H 7.411488 4.045634 8.855354 2.149202 7.067264 47 H 10.870204 5.061705 13.211861 3.408267 10.907523 48 H 9.497690 5.899424 11.143473 3.410919 8.843135 26 27 28 29 30 26 C 0.000000 27 C 2.417194 0.000000 28 C 1.384756 2.790675 0.000000 29 C 2.793082 1.385334 2.431017 0.000000 30 C 2.412199 2.410300 1.404111 1.402669 0.000000 31 C 3.716802 3.715837 2.452165 2.451416 1.427819 32 H 6.804191 6.153054 8.074871 7.532050 8.397147 33 H 5.810674 5.024482 6.914131 6.265672 7.114078 34 H 7.143555 6.558165 8.364733 7.869192 8.689428 35 H 6.237153 4.721815 7.184422 5.909416 7.047319 36 H 7.688278 6.394483 8.754307 7.636865 8.735701 37 H 6.505810 5.584717 7.611155 6.836264 7.758923 38 H 6.956101 5.275653 7.814278 6.356803 7.556782 39 H 8.798128 7.005606 9.684806 8.082115 9.370011 40 H 11.188377 10.266324 12.423768 11.596375 12.615041 41 H 11.208471 9.471796 12.140292 10.549102 11.844096 42 H 9.288423 8.592764 10.411343 9.793682 10.645208 43 H 2.911978 4.319577 4.245598 5.317327 5.289522 44 H 9.710767 8.212335 10.430875 9.045641 10.129042 45 H 1.084664 3.406920 2.130204 3.877642 3.388848 46 H 3.396015 1.083752 3.874365 2.145044 3.395849 47 H 2.145768 3.875424 1.084756 3.414114 2.162123 48 H 3.878077 2.147902 3.414311 1.085002 2.160608 31 32 33 34 35 31 C 0.000000 32 H 9.797589 0.000000 33 H 8.430793 3.243583 0.000000 34 H 10.051101 2.578611 1.777940 0.000000 35 H 8.290942 3.058710 4.306726 4.753537 0.000000 36 H 10.017375 2.495513 4.729900 4.505262 1.775817 37 H 9.070120 2.469868 4.877742 4.861865 1.773983 38 H 8.725652 4.036063 2.591442 3.466451 3.521346 39 H 10.518459 4.327379 4.535565 4.594822 3.516978 40 H 13.970651 4.520720 6.142452 4.647838 6.416412 41 H 12.986204 5.822157 6.603730 6.130035 5.513677 42 H 11.921162 4.870516 3.588949 2.545089 6.838327 43 H 6.621962 5.144301 4.714028 5.443014 5.925198 44 H 11.113329 6.966066 4.765018 5.193450 7.168935 45 H 4.580303 6.829600 6.003209 7.158843 6.692481 46 H 4.593465 5.594925 4.536841 6.049421 3.879374 47 H 2.677603 8.948214 7.798633 9.203415 8.199003 48 H 2.676390 8.065619 6.756269 8.391870 6.134681 36 37 38 39 40 36 H 0.000000 37 H 1.771359 0.000000 38 H 4.018520 4.840886 0.000000 39 H 3.165004 4.697277 2.431883 0.000000 40 H 4.897888 6.119504 6.057151 4.951463 0.000000 41 H 4.497102 6.263626 4.782245 2.497627 4.301988 42 H 6.366384 7.149675 4.524848 5.362289 4.608012 43 H 6.812911 5.583805 6.660131 8.340015 9.411584 44 H 7.284744 8.363708 3.693478 4.697028 7.094290 45 H 7.987671 6.704315 7.477065 9.303428 11.230261 46 H 5.577708 4.990612 4.367287 5.987593 9.507429 47 H 9.734114 8.517032 8.843576 10.742489 13.328104 48 H 7.892422 7.260183 6.447571 8.056376 11.932937 41 42 43 44 45 41 H 0.000000 42 H 6.227990 0.000000 43 H 10.490273 7.687715 0.000000 44 H 5.814136 4.174362 9.338963 0.000000 45 H 11.649967 9.330790 2.249808 10.181726 0.000000 46 H 8.451799 8.028146 4.795040 7.451289 4.300317 47 H 13.192160 11.229499 4.691855 11.363535 2.451341 48 H 10.488688 10.195152 6.339431 9.013790 4.962615 46 47 48 46 H 0.000000 47 H 4.959118 0.000000 48 H 2.477001 4.310907 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740682 0.0620459 0.0593232 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3088.3477433072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.004475 0.012572 0.002224 Rot= 1.000000 -0.000545 -0.000006 0.000688 Ang= -0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3270 566. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3538 235. Error on total polarization charges = 0.01052 SCF Done: E(RAPF) = -1794.20943399 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000490830 -0.000070863 0.000084219 2 9 0.000166364 -0.000420315 0.000141542 3 9 0.000123668 -0.000042709 0.000087700 4 8 0.000052736 0.000627436 0.000546627 5 7 0.000832682 0.001021820 -0.001394421 6 7 0.000431106 0.000244352 0.000334084 7 7 0.001475109 -0.002115800 -0.001062724 8 7 -0.001213542 0.000532660 0.000951605 9 7 -0.000558268 -0.000160158 0.000218182 10 6 -0.000182912 -0.000125012 0.000315376 11 6 -0.000116681 0.000855417 -0.000799532 12 6 0.000403170 0.000046257 -0.000477752 13 6 -0.000187052 0.000451568 -0.000323151 14 6 0.000153887 0.000242125 0.000091333 15 6 0.000559189 0.000291967 -0.000050746 16 6 0.000199901 0.000141119 -0.000113044 17 6 0.000352819 -0.000220919 0.000437988 18 6 -0.000431064 -0.000083334 -0.000848099 19 6 -0.000243910 -0.000023804 -0.000382213 20 6 -0.000172124 -0.000134000 0.000252493 21 6 -0.000041502 0.001839842 -0.001946804 22 6 -0.000175187 0.000000248 0.000217992 23 6 -0.000090603 0.000087871 -0.000048175 24 6 -0.000023666 0.000123586 -0.000484971 25 6 -0.000274426 -0.002188116 0.002960290 26 6 -0.000390673 0.000190669 -0.000600748 27 6 -0.000387111 -0.000466100 0.001077343 28 6 -0.000338371 0.000186087 -0.000733043 29 6 0.000472942 -0.000143825 0.000748590 30 6 -0.000016658 -0.000054102 0.000226766 31 6 0.001149571 0.000306870 -0.000412915 32 1 -0.000658188 -0.000151829 0.000427378 33 1 0.000291927 -0.000204927 -0.000055531 34 1 -0.000007048 -0.000053049 0.000045962 35 1 0.000076937 0.000137279 0.000007403 36 1 0.000001688 0.000015375 0.000029463 37 1 0.000166119 -0.000062160 -0.000021476 38 1 -0.000489363 -0.000712297 0.000355198 39 1 0.000166721 0.000022860 0.000053394 40 1 0.000052431 0.000036346 -0.000112861 41 1 0.000025775 -0.000007180 0.000182624 42 1 -0.000264785 0.000210301 -0.000107879 43 1 -0.000204076 0.000039584 -0.000123762 44 1 -0.000062639 -0.000122310 0.000294921 45 1 -0.000044317 -0.000059711 0.000068230 46 1 -0.000382771 -0.000093873 0.000054941 47 1 0.000118063 0.000092108 -0.000255261 48 1 0.000174963 -0.000027356 0.000143460 ------------------------------------------------------------------- Cartesian Forces: Max 0.002960290 RMS 0.000584755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002526774 RMS 0.000502568 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.18D-04 DEPred=-4.45D-04 R= 4.89D-01 Trust test= 4.89D-01 RLast= 2.45D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00248 0.00288 0.00358 0.00699 0.00738 Eigenvalues --- 0.01032 0.01156 0.01249 0.01397 0.01676 Eigenvalues --- 0.01689 0.01693 0.01694 0.01754 0.01785 Eigenvalues --- 0.01968 0.02060 0.02065 0.02128 0.02135 Eigenvalues --- 0.02155 0.02170 0.02171 0.02172 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02262 0.02272 0.02292 0.02359 0.02457 Eigenvalues --- 0.02505 0.02529 0.02563 0.03727 0.04721 Eigenvalues --- 0.04830 0.05142 0.05473 0.05578 0.05669 Eigenvalues --- 0.05842 0.06427 0.06875 0.09284 0.12703 Eigenvalues --- 0.13894 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16148 0.16898 Eigenvalues --- 0.17034 0.18235 0.18717 0.21758 0.22185 Eigenvalues --- 0.22501 0.23022 0.23334 0.23627 0.23856 Eigenvalues --- 0.24026 0.24443 0.24640 0.24856 0.24989 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25989 0.27121 0.27753 0.28985 0.29309 Eigenvalues --- 0.29379 0.30910 0.32212 0.33073 0.34418 Eigenvalues --- 0.34440 0.34454 0.34574 0.34729 0.34832 Eigenvalues --- 0.35314 0.35393 0.35402 0.35470 0.35485 Eigenvalues --- 0.35527 0.35606 0.35750 0.35826 0.35892 Eigenvalues --- 0.36000 0.39023 0.41004 0.41553 0.42290 Eigenvalues --- 0.42753 0.42921 0.44363 0.45320 0.45638 Eigenvalues --- 0.46592 0.46703 0.47248 0.47340 0.47583 Eigenvalues --- 0.47638 0.47998 0.48231 0.49384 0.51806 Eigenvalues --- 0.52344 0.53004 0.55317 0.56380 0.59433 Eigenvalues --- 0.61373 0.64633 1.25810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.37779433D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.34017 0.24773 0.41209 Iteration 1 RMS(Cart)= 0.04509571 RMS(Int)= 0.00019033 Iteration 2 RMS(Cart)= 0.00057377 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30814 -0.00022 0.00259 -0.00309 -0.00050 3.30764 R2 3.23463 0.00008 0.00280 -0.00275 0.00006 3.23469 R3 2.55473 0.00024 0.00287 -0.00279 0.00008 2.55482 R4 2.53456 -0.00013 -0.00339 0.00344 0.00005 2.53461 R5 2.65831 -0.00096 -0.00423 0.00325 -0.00098 2.65733 R6 1.84697 -0.00063 -0.00065 0.00030 -0.00035 1.84662 R7 2.55595 -0.00206 -0.00194 0.00012 -0.00182 2.55413 R8 2.73969 -0.00084 -0.00220 0.00162 -0.00057 2.73912 R9 2.53513 0.00089 0.00278 -0.00200 0.00077 2.53590 R10 2.45560 -0.00047 -0.00317 0.00293 -0.00024 2.45536 R11 2.60509 -0.00112 -0.00214 0.00099 -0.00116 2.60393 R12 2.50074 0.00049 0.00092 -0.00046 0.00046 2.50120 R13 2.50521 -0.00206 -0.00452 0.00291 -0.00161 2.50360 R14 2.55930 -0.00047 -0.00181 0.00121 -0.00059 2.55871 R15 2.19908 -0.00062 -0.00097 0.00075 -0.00022 2.19886 R16 2.95594 -0.00171 -0.00109 -0.00222 -0.00331 2.95263 R17 2.92609 -0.00123 -0.00145 -0.00051 -0.00196 2.92413 R18 2.90231 -0.00040 -0.00094 0.00052 -0.00042 2.90189 R19 2.89458 -0.00028 -0.00075 0.00030 -0.00045 2.89413 R20 2.84682 -0.00057 -0.00148 0.00053 -0.00094 2.84588 R21 2.06612 0.00075 0.00191 -0.00110 0.00080 2.06692 R22 2.06496 0.00023 0.00047 -0.00013 0.00034 2.06529 R23 2.05885 0.00006 0.00058 -0.00036 0.00022 2.05907 R24 2.63803 -0.00011 -0.00109 0.00113 0.00003 2.63806 R25 2.64173 -0.00073 -0.00106 0.00031 -0.00075 2.64098 R26 2.06175 0.00009 -0.00031 0.00049 0.00018 2.06193 R27 2.06521 -0.00002 0.00023 -0.00028 -0.00005 2.06516 R28 2.06540 0.00011 0.00026 -0.00010 0.00016 2.06556 R29 2.61768 0.00021 -0.00029 0.00055 0.00026 2.61794 R30 2.62978 0.00010 -0.00054 0.00067 0.00013 2.62990 R31 2.04845 0.00008 0.00031 -0.00025 0.00006 2.04851 R32 2.59537 0.00040 0.00001 0.00045 0.00046 2.59583 R33 2.77863 -0.00026 -0.00018 -0.00021 -0.00040 2.77823 R34 2.62171 -0.00034 0.00022 -0.00064 -0.00042 2.62130 R35 2.04770 -0.00012 -0.00027 0.00010 -0.00018 2.04752 R36 2.62035 -0.00026 0.00001 -0.00035 -0.00034 2.62002 R37 2.04920 -0.00018 -0.00025 -0.00001 -0.00026 2.04893 R38 2.04301 -0.00007 0.00026 -0.00039 -0.00013 2.04288 R39 2.04275 -0.00023 -0.00048 0.00016 -0.00032 2.04243 R40 2.65347 -0.00042 -0.00186 0.00145 -0.00041 2.65306 R41 2.65403 -0.00128 -0.00203 0.00057 -0.00145 2.65257 R42 2.04418 -0.00029 -0.00046 0.00002 -0.00044 2.04375 R43 2.61681 0.00037 0.00025 0.00017 0.00042 2.61723 R44 2.04972 0.00009 0.00081 -0.00073 0.00009 2.04980 R45 2.61790 0.00057 0.00054 0.00008 0.00062 2.61853 R46 2.04799 0.00029 0.00075 -0.00034 0.00041 2.04840 R47 2.65339 -0.00087 -0.00170 0.00074 -0.00096 2.65243 R48 2.04989 -0.00004 0.00018 -0.00026 -0.00008 2.04982 R49 2.65066 -0.00046 -0.00123 0.00074 -0.00049 2.65017 R50 2.05036 -0.00014 0.00007 -0.00029 -0.00022 2.05013 R51 2.69819 0.00063 0.00192 -0.00118 0.00074 2.69893 A1 1.56445 -0.00056 -0.00232 0.00142 -0.00091 1.56355 A2 1.87310 -0.00114 0.00035 -0.00323 -0.00287 1.87023 A3 2.09826 -0.00146 -0.00185 -0.00004 -0.00188 2.09638 A4 1.91018 0.00070 -0.00067 0.00167 0.00099 1.91117 A5 2.27422 0.00075 0.00242 -0.00166 0.00076 2.27498 A6 1.95692 -0.00011 0.00162 -0.00220 -0.00058 1.95633 A7 1.79763 -0.00215 -0.00324 -0.00106 -0.00430 1.79333 A8 1.79700 -0.00205 -0.00343 -0.00154 -0.00497 1.79203 A9 1.87569 0.00045 -0.00002 -0.00135 -0.00137 1.87432 A10 1.90820 -0.00081 -0.00229 -0.00088 -0.00317 1.90503 A11 1.92980 -0.00005 0.00080 0.00021 0.00101 1.93081 A12 1.91797 -0.00020 0.00072 -0.00133 -0.00062 1.91735 A13 1.90814 -0.00023 -0.00230 0.00449 0.00219 1.91034 A14 1.92346 0.00082 0.00301 -0.00115 0.00186 1.92532 A15 1.94391 0.00039 -0.00296 0.00321 0.00027 1.94418 A16 1.97546 -0.00065 -0.00334 0.00009 -0.00323 1.97224 A17 1.85308 -0.00003 0.00086 -0.00011 0.00074 1.85382 A18 1.92039 0.00003 -0.00113 0.00028 -0.00082 1.91957 A19 1.89614 0.00006 0.00512 -0.00280 0.00232 1.89846 A20 1.87063 0.00022 0.00209 -0.00104 0.00105 1.87168 A21 1.94891 -0.00174 -0.00134 -0.00155 -0.00289 1.94602 A22 1.89085 0.00041 0.00093 -0.00080 0.00013 1.89098 A23 1.87589 0.00085 0.00262 -0.00057 0.00205 1.87795 A24 1.89805 0.00009 -0.00450 0.00326 -0.00123 1.89682 A25 1.94447 0.00060 0.00032 0.00123 0.00155 1.94602 A26 1.90455 -0.00020 0.00214 -0.00171 0.00043 1.90498 A27 2.14861 0.00018 0.00166 -0.00144 0.00023 2.14884 A28 2.10617 -0.00030 -0.00187 0.00153 -0.00033 2.10584 A29 2.02841 0.00012 0.00019 -0.00009 0.00010 2.02851 A30 1.92821 -0.00021 -0.00565 0.00512 -0.00053 1.92768 A31 1.93112 0.00000 0.00019 -0.00005 0.00015 1.93127 A32 1.91894 0.00008 0.00146 -0.00122 0.00024 1.91919 A33 1.89906 0.00009 0.00138 -0.00131 0.00007 1.89913 A34 1.89605 0.00002 0.00111 -0.00139 -0.00029 1.89576 A35 1.88962 0.00003 0.00166 -0.00130 0.00036 1.88998 A36 1.98025 0.00059 0.00074 0.00041 0.00115 1.98140 A37 2.10864 -0.00024 0.00120 -0.00174 -0.00052 2.10811 A38 2.19369 -0.00034 -0.00173 0.00120 -0.00052 2.19317 A39 2.08311 0.00005 -0.00012 0.00030 0.00018 2.08329 A40 2.04113 0.00008 0.00012 -0.00010 0.00002 2.04116 A41 2.15894 -0.00014 -0.00000 -0.00020 -0.00021 2.15873 A42 2.13495 -0.00004 -0.00054 0.00047 -0.00007 2.13488 A43 2.05718 -0.00014 -0.00400 0.00392 -0.00008 2.05709 A44 2.09103 0.00018 0.00454 -0.00440 0.00015 2.09118 A45 2.00056 -0.00002 -0.00086 0.00085 -0.00001 2.00055 A46 2.07995 -0.00075 -0.00352 0.00205 -0.00147 2.07848 A47 2.20267 0.00077 0.00437 -0.00290 0.00147 2.20414 A48 2.04838 0.00005 0.00089 -0.00075 0.00014 2.04852 A49 2.11022 0.00001 0.00070 -0.00069 0.00001 2.11023 A50 2.12459 -0.00006 -0.00159 0.00144 -0.00015 2.12443 A51 2.06600 0.00014 0.00156 -0.00133 0.00023 2.06622 A52 2.12114 -0.00004 0.00105 -0.00116 -0.00011 2.12103 A53 2.09605 -0.00010 -0.00261 0.00249 -0.00012 2.09593 A54 1.92384 0.00097 0.00276 -0.00029 0.00247 1.92631 A55 2.14429 -0.00015 -0.00028 0.00009 -0.00019 2.14410 A56 2.21501 -0.00083 -0.00246 0.00017 -0.00229 2.21271 A57 1.92256 0.00009 0.00084 -0.00048 0.00036 1.92292 A58 2.10653 -0.00012 0.00085 -0.00133 -0.00048 2.10605 A59 2.25407 0.00002 -0.00169 0.00182 0.00013 2.25419 A60 2.06922 -0.00002 0.00062 -0.00069 -0.00007 2.06916 A61 2.08427 0.00015 0.00148 -0.00122 0.00026 2.08453 A62 2.12969 -0.00013 -0.00211 0.00191 -0.00020 2.12950 A63 2.12201 0.00086 0.00350 -0.00176 0.00175 2.12376 A64 2.08814 -0.00063 -0.00332 0.00212 -0.00120 2.08694 A65 2.07304 -0.00023 -0.00018 -0.00037 -0.00055 2.07249 A66 1.99608 0.00253 0.00458 0.00123 0.00581 2.00189 A67 2.12524 -0.00113 -0.00145 -0.00106 -0.00251 2.12273 A68 2.16185 -0.00139 -0.00313 -0.00016 -0.00329 2.15856 A69 2.10924 0.00018 0.00030 0.00007 0.00038 2.10961 A70 2.10179 -0.00014 -0.00134 0.00105 -0.00030 2.10149 A71 2.07214 -0.00004 0.00103 -0.00111 -0.00008 2.07205 A72 2.11088 -0.00004 -0.00149 0.00143 -0.00006 2.11082 A73 2.07553 -0.00026 -0.00338 0.00267 -0.00071 2.07482 A74 2.09678 0.00030 0.00487 -0.00410 0.00078 2.09755 A75 2.09003 0.00026 0.00163 -0.00110 0.00053 2.09055 A76 2.09745 0.00017 0.00232 -0.00173 0.00059 2.09804 A77 2.09570 -0.00043 -0.00395 0.00283 -0.00111 2.09458 A78 2.08839 0.00049 0.00322 -0.00222 0.00100 2.08939 A79 2.09979 -0.00006 0.00056 -0.00054 0.00002 2.09980 A80 2.09501 -0.00043 -0.00379 0.00276 -0.00102 2.09399 A81 2.09479 -0.00066 -0.00349 0.00220 -0.00129 2.09349 A82 2.09385 0.00026 0.00091 -0.00035 0.00055 2.09440 A83 2.09455 0.00040 0.00258 -0.00184 0.00074 2.09529 A84 3.14085 0.00008 0.00031 0.00096 0.00128 3.14213 A85 3.14133 -0.00000 -0.00023 0.00039 0.00016 3.14150 D1 0.00693 0.00001 -0.00051 0.00071 0.00020 0.00713 D2 3.11302 0.00009 0.00679 -0.00322 0.00356 3.11658 D3 -0.00345 -0.00005 -0.00038 -0.00123 -0.00161 -0.00505 D4 3.13186 -0.00003 -0.00012 -0.00087 -0.00098 3.13088 D5 -2.79417 -0.00006 0.00756 -0.00696 0.00060 -2.79357 D6 -0.71311 -0.00048 0.00714 -0.00983 -0.00268 -0.71579 D7 1.40760 -0.00003 0.00990 -0.01170 -0.00180 1.40580 D8 3.10687 0.00011 -0.00049 0.00225 0.00175 3.10862 D9 -0.00350 0.00023 0.00229 0.00324 0.00553 0.00203 D10 -1.00120 0.00048 -0.00007 0.00924 0.00917 -0.99203 D11 1.08864 -0.00019 -0.00584 0.01182 0.00598 1.09462 D12 -3.13875 0.00025 -0.00139 0.00906 0.00767 -3.13108 D13 2.10179 0.00032 -0.00362 0.00810 0.00448 2.10627 D14 -2.09156 -0.00035 -0.00938 0.01067 0.00129 -2.09027 D15 -0.03577 0.00009 -0.00493 0.00791 0.00298 -0.03278 D16 -0.00212 -0.00019 -0.00197 -0.00313 -0.00510 -0.00722 D17 -3.13430 -0.00017 -0.00446 0.00078 -0.00368 -3.13798 D18 -3.10833 -0.00001 0.00131 -0.00205 -0.00075 -3.10908 D19 0.04267 0.00001 -0.00118 0.00185 0.00067 0.04334 D20 -0.00833 0.00004 0.00125 0.00004 0.00129 -0.00704 D21 -3.11239 -0.00006 -0.00652 0.00426 -0.00226 -3.11465 D22 0.00570 -0.00008 -0.00159 -0.00103 -0.00263 0.00307 D23 -3.13302 -0.00002 0.00003 -0.00046 -0.00042 -3.13344 D24 0.00812 -0.00018 -0.00194 -0.00239 -0.00433 0.00380 D25 -3.13929 -0.00009 -0.00199 0.00003 -0.00195 -3.14124 D26 0.00661 0.00006 0.00071 0.00153 0.00223 0.00884 D27 3.13831 0.00005 0.00333 -0.00257 0.00076 3.13907 D28 -0.00939 0.00007 0.00082 0.00060 0.00142 -0.00797 D29 3.13817 -0.00002 0.00086 -0.00188 -0.00101 3.13715 D30 -0.95305 0.00000 0.02776 0.00320 0.03097 -0.92209 D31 1.22158 -0.00015 0.02143 0.00618 0.02761 1.24919 D32 -3.01419 -0.00025 0.02269 0.00490 0.02759 -2.98660 D33 -3.02785 0.00082 0.03011 0.00579 0.03591 -2.99193 D34 -0.85322 0.00067 0.02379 0.00877 0.03256 -0.82066 D35 1.19420 0.00056 0.02504 0.00750 0.03254 1.22674 D36 1.14217 0.00008 0.02741 0.00520 0.03261 1.17478 D37 -2.96639 -0.00007 0.02109 0.00818 0.02926 -2.93713 D38 -0.91897 -0.00018 0.02234 0.00690 0.02924 -0.88973 D39 1.17232 -0.00052 -0.01667 -0.00880 -0.02547 1.14685 D40 -0.91326 -0.00002 -0.01411 -0.00897 -0.02307 -0.93634 D41 -3.01309 -0.00021 -0.01403 -0.00974 -0.02377 -3.03686 D42 -3.05615 -0.00056 -0.01763 -0.01174 -0.02937 -3.08552 D43 1.14145 -0.00007 -0.01506 -0.01191 -0.02697 1.11448 D44 -0.95837 -0.00026 -0.01499 -0.01268 -0.02766 -0.98604 D45 -0.95221 -0.00045 -0.01810 -0.00775 -0.02586 -0.97807 D46 -3.03779 0.00004 -0.01553 -0.00792 -0.02345 -3.06125 D47 1.14557 -0.00014 -0.01546 -0.00869 -0.02415 1.12142 D48 -3.08137 -0.00001 -0.01720 0.01266 -0.00454 -3.08591 D49 0.05892 0.00017 -0.00944 0.00769 -0.00174 0.05717 D50 1.14013 -0.00039 -0.01625 0.01144 -0.00481 1.13532 D51 -2.00277 -0.00021 -0.00849 0.00647 -0.00201 -2.00479 D52 -0.96970 -0.00052 -0.01756 0.01094 -0.00663 -0.97633 D53 2.17058 -0.00034 -0.00980 0.00597 -0.00383 2.16675 D54 1.13304 -0.00027 -0.00463 -0.00209 -0.00672 1.12632 D55 -0.97116 -0.00024 -0.00278 -0.00378 -0.00656 -0.97773 D56 -3.05758 -0.00034 -0.00590 -0.00135 -0.00726 -3.06484 D57 -1.07221 0.00026 0.00270 -0.00480 -0.00210 -1.07431 D58 3.10677 0.00029 0.00455 -0.00649 -0.00194 3.10483 D59 1.02035 0.00020 0.00142 -0.00406 -0.00264 1.01771 D60 -3.11511 -0.00005 -0.00218 -0.00208 -0.00425 -3.11937 D61 1.06387 -0.00002 -0.00033 -0.00377 -0.00409 1.05978 D62 -1.02255 -0.00011 -0.00345 -0.00134 -0.00479 -1.02734 D63 1.94207 -0.00021 -0.00037 -0.00394 -0.00431 1.93776 D64 -1.23962 -0.00009 0.00792 -0.00840 -0.00048 -1.24011 D65 -2.15378 -0.00016 -0.00759 0.00059 -0.00700 -2.16078 D66 0.94772 -0.00004 0.00070 -0.00387 -0.00317 0.94454 D67 -0.09504 0.00005 -0.00087 -0.00320 -0.00407 -0.09911 D68 3.00646 0.00017 0.00742 -0.00767 -0.00025 3.00621 D69 0.00015 -0.00016 0.00080 -0.00102 -0.00024 -0.00009 D70 3.13888 0.00008 0.00452 -0.00306 0.00145 3.14033 D71 -3.14019 -0.00033 -0.00666 0.00373 -0.00292 3.14008 D72 -0.00146 -0.00009 -0.00293 0.00169 -0.00123 -0.00269 D73 -3.14001 -0.00005 -0.00419 0.00326 -0.00093 -3.14094 D74 0.00954 -0.00009 -0.00460 0.00426 -0.00035 0.00918 D75 0.00036 0.00012 0.00305 -0.00137 0.00168 0.00204 D76 -3.13328 0.00008 0.00263 -0.00038 0.00226 -3.13102 D77 3.14017 0.00024 0.00440 -0.00276 0.00164 -3.14138 D78 -0.00016 0.00019 0.00340 -0.00219 0.00120 0.00104 D79 0.00138 -0.00000 0.00076 -0.00077 -0.00001 0.00136 D80 -3.13896 -0.00005 -0.00025 -0.00020 -0.00045 -3.13940 D81 0.00074 -0.00006 -0.00105 0.00017 -0.00088 -0.00014 D82 -3.13980 -0.00004 -0.00150 0.00121 -0.00029 -3.14009 D83 3.13423 -0.00002 -0.00066 -0.00080 -0.00147 3.13276 D84 -0.00631 -0.00000 -0.00111 0.00023 -0.00088 -0.00720 D85 -0.00038 0.00009 0.00118 0.00153 0.00272 0.00234 D86 -3.13500 0.00007 0.00087 0.00115 0.00202 -3.13297 D87 3.13810 0.00002 -0.00061 0.00092 0.00032 3.13842 D88 0.00348 -0.00000 -0.00091 0.00054 -0.00037 0.00311 D89 -3.03036 -0.00006 0.00190 -0.00470 -0.00280 -3.03317 D90 0.11166 -0.00007 0.00230 -0.00538 -0.00308 0.10858 D91 0.11447 0.00001 0.00375 -0.00406 -0.00031 0.11416 D92 -3.02669 -0.00000 0.00415 -0.00474 -0.00059 -3.02728 D93 -3.14085 -0.00003 -0.00052 -0.00015 -0.00067 -3.14152 D94 -0.00017 0.00006 0.00146 -0.00056 0.00091 0.00074 D95 -0.00053 0.00002 0.00050 -0.00073 -0.00023 -0.00076 D96 3.14016 0.00011 0.00248 -0.00113 0.00134 3.14150 D97 3.13983 0.00006 0.00068 0.00043 0.00111 3.14094 D98 -0.00085 -0.00004 -0.00132 0.00084 -0.00048 -0.00133 D99 -0.00279 0.00004 0.00112 -0.00059 0.00053 -0.00226 D100 3.13971 -0.00005 -0.00088 -0.00018 -0.00106 3.13865 D101 -3.13611 -0.00001 0.00079 -0.00098 -0.00019 -3.13631 D102 0.01282 0.00001 0.00208 -0.00198 0.00010 0.01292 D103 0.00506 0.00000 0.00039 -0.00031 0.00008 0.00513 D104 -3.12919 0.00002 0.00168 -0.00131 0.00037 -3.12883 D105 3.13754 -0.00000 -0.00110 0.00116 0.00006 3.13760 D106 -0.00193 -0.00000 -0.00127 0.00125 -0.00003 -0.00196 D107 -0.00364 -0.00001 -0.00071 0.00050 -0.00021 -0.00384 D108 3.14008 -0.00001 -0.00088 0.00059 -0.00029 3.13979 D109 -0.00303 0.00000 0.00022 -0.00013 0.00009 -0.00295 D110 -3.14084 0.00001 0.00055 -0.00031 0.00024 -3.14061 D111 3.13134 -0.00001 -0.00106 0.00086 -0.00020 3.13114 D112 -0.00647 -0.00000 -0.00073 0.00069 -0.00005 -0.00652 D113 0.00022 0.00001 0.00042 -0.00025 0.00017 0.00039 D114 -3.13949 -0.00001 0.00001 -0.00017 -0.00015 -3.13964 D115 3.13966 0.00001 0.00059 -0.00033 0.00026 3.13992 D116 -0.00005 -0.00000 0.00018 -0.00025 -0.00006 -0.00011 D117 -0.00048 -0.00001 -0.00051 0.00039 -0.00012 -0.00060 D118 -3.14096 0.00001 -0.00008 0.00037 0.00029 -3.14067 D119 3.13734 -0.00001 -0.00082 0.00055 -0.00027 3.13707 D120 -0.00315 0.00000 -0.00039 0.00053 0.00014 -0.00300 D121 0.00187 -0.00000 0.00019 -0.00020 -0.00001 0.00187 D122 -3.14083 -0.00002 -0.00025 -0.00018 -0.00042 -3.14125 D123 3.14159 0.00001 0.00060 -0.00029 0.00032 -3.14128 D124 -0.00111 -0.00000 0.00016 -0.00026 -0.00010 -0.00121 Item Value Threshold Converged? Maximum Force 0.002527 0.000002 NO RMS Force 0.000503 0.000001 NO Maximum Displacement 0.209001 0.000006 NO RMS Displacement 0.045134 0.000004 NO Predicted change in Energy=-1.197910D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754799 -1.716461 2.569227 2 9 0 -3.577054 -1.104543 1.750260 3 9 0 -7.019735 -1.115646 -1.417892 4 8 0 -0.879136 0.271952 -1.265675 5 7 0 -2.116218 2.042531 0.707948 6 7 0 1.547418 -1.017847 0.234457 7 7 0 -1.788266 2.737028 -0.404218 8 7 0 -3.467489 3.765189 0.693985 9 7 0 8.649761 0.972229 -1.656216 10 6 0 -1.563656 -0.219185 -0.139792 11 6 0 -0.888405 -1.568707 0.265322 12 6 0 -1.435613 0.800633 1.016916 13 6 0 -3.042553 -0.466501 -0.471164 14 6 0 -0.806516 -2.531268 -0.923077 15 6 0 0.476992 -1.384309 0.873308 16 6 0 -3.975351 -0.893315 0.475696 17 6 0 -3.524624 -0.270407 -1.768195 18 6 0 2.651482 -0.970585 1.057580 19 6 0 -5.312103 -1.118592 0.190114 20 6 0 -4.857638 -0.483270 -2.106649 21 6 0 -3.119514 2.665290 1.345417 22 6 0 2.406641 -1.317336 2.364000 23 6 0 -5.730223 -0.904799 -1.115105 24 6 0 3.946524 -0.562893 0.493606 25 6 0 -2.628617 3.758996 -0.368842 26 6 0 5.129453 -0.618350 1.247693 27 6 0 4.011667 -0.104992 -0.831689 28 6 0 6.339584 -0.224186 0.701452 29 6 0 5.216392 0.290798 -1.390306 30 6 0 6.389723 0.234201 -0.624245 31 6 0 7.635283 0.640772 -1.192633 32 1 0 -1.528271 -2.011835 1.033786 33 1 0 -0.376540 1.018993 1.175422 34 1 0 -1.862599 0.412021 1.940996 35 1 0 -0.155015 -2.125104 -1.698408 36 1 0 -1.798001 -2.702113 -1.349766 37 1 0 -0.403053 -3.493342 -0.596916 38 1 0 -1.069602 1.228614 -1.324170 39 1 0 -2.820615 0.051407 -2.527088 40 1 0 -5.998140 -1.447975 0.961372 41 1 0 -5.217570 -0.328420 -3.117622 42 1 0 -3.549038 2.294818 2.265696 43 1 0 3.090662 -1.354127 3.200006 44 1 0 -2.627465 4.520939 -1.136365 45 1 0 5.112083 -0.978985 2.270550 46 1 0 3.099913 -0.062895 -1.416426 47 1 0 7.247173 -0.272353 1.293541 48 1 0 5.254667 0.644744 -2.415113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450854 0.000000 3 F 8.757937 4.678606 0.000000 4 O 4.618441 4.274268 6.297265 0.000000 5 N 5.083023 3.622780 6.207879 2.925835 0.000000 6 N 2.562706 5.344660 8.725590 3.130837 4.797118 7 N 5.928079 4.753862 6.575629 2.765000 1.351589 8 N 7.168873 4.984176 6.395391 4.768915 2.189447 9 N 9.349538 12.861263 15.809779 9.562572 11.074345 10 C 3.867279 2.899987 5.675031 1.406199 2.477771 11 C 2.833713 3.106337 6.374298 2.394172 3.839855 12 C 3.680127 2.958590 6.386143 2.408192 1.449481 13 C 5.022575 2.372238 4.139523 2.420111 2.922952 14 C 3.911241 4.105869 6.391628 2.825011 5.029434 15 C 1.750326 4.157235 7.843640 3.026141 4.300618 16 C 5.237820 1.351951 3.592127 3.738551 3.482745 17 C 6.262409 3.616359 3.612885 2.746869 3.669411 18 C 2.537482 6.268366 9.984058 4.405300 5.650847 19 C 6.544075 2.333376 2.345570 4.868689 4.524880 20 C 7.408375 4.111158 2.355621 4.135949 4.670869 21 C 5.975597 3.819016 6.094512 4.191081 1.341938 22 C 1.711724 6.018851 10.158737 5.147495 5.872603 23 C 7.502573 3.589756 1.341259 4.994043 5.007127 24 C 3.978195 7.647012 11.145321 5.203751 6.602349 25 C 7.075337 5.389261 6.644137 4.003058 2.090043 26 C 4.699990 8.734543 12.448109 6.573644 7.737659 27 C 4.976973 8.078011 11.093101 4.924468 6.673329 28 C 6.074973 10.010731 13.555726 7.498376 8.754349 29 C 6.293870 9.441125 12.316722 6.096831 7.825497 30 C 6.764297 10.332819 13.500574 7.297202 8.797490 31 C 8.188358 11.722767 14.761616 8.522717 10.033390 32 H 2.767170 2.352451 6.080300 3.305235 4.109713 33 H 3.271901 3.883701 7.444057 2.601850 2.071869 34 H 3.431601 2.296889 6.341288 3.357016 2.059925 35 H 4.382632 4.964395 6.944211 2.541158 5.196735 36 H 4.779833 3.915026 5.457840 3.113912 5.181419 37 H 3.810825 4.614096 7.078694 3.853742 5.939991 38 H 5.211569 4.602506 6.395969 0.977191 2.426391 39 H 6.471582 4.494900 4.497215 2.325757 3.863445 40 H 6.946903 2.569425 2.610554 5.841411 5.226583 41 H 8.362781 5.195184 2.599347 4.755226 5.465783 42 H 5.891138 3.438330 6.102935 4.867334 2.131478 43 H 2.446513 6.828067 11.117642 6.192393 6.697704 44 H 8.004767 6.393776 7.151391 4.596441 3.131353 45 H 4.429335 8.705606 12.680863 7.068552 7.988718 46 H 4.911137 7.462896 10.174259 3.995957 6.012803 47 H 6.772277 10.865773 14.546740 8.537139 9.663058 48 H 7.118128 9.920163 12.440031 6.251697 8.126331 6 7 8 9 10 6 N 0.000000 7 N 5.062981 0.000000 8 N 6.945351 2.254541 0.000000 9 N 7.614350 10.659945 12.655111 0.000000 10 C 3.233682 2.976503 4.493885 10.393887 0.000000 11 C 2.497525 4.449426 5.940192 10.056106 1.562463 12 C 3.580166 2.427676 3.608518 10.435030 1.547383 13 C 4.676507 3.440976 4.409687 11.839954 1.535614 14 C 3.028420 5.384050 7.024318 10.111042 2.555880 15 C 1.299322 4.873283 6.489100 8.873890 2.558931 16 C 5.529437 4.328624 4.691187 12.939040 2.578672 17 C 5.504079 3.730957 4.727751 12.238151 2.549454 18 C 1.377941 5.966121 7.746067 6.864297 4.445861 19 C 6.860404 5.257040 5.244789 14.237771 3.868931 20 C 6.840416 4.763364 5.274985 13.593057 3.845593 21 C 6.048139 2.199679 1.324850 12.263445 3.598158 22 C 2.315797 6.457410 7.945214 7.770509 4.820598 23 C 7.402578 5.413621 5.495595 14.512064 4.333773 24 C 2.455576 6.677079 8.587202 5.394328 5.557105 25 C 6.373498 1.323578 1.354011 11.688679 4.124625 26 C 3.743959 7.863982 9.665890 4.832722 6.847055 27 C 2.835930 6.472947 8.558257 4.832408 5.619252 28 C 4.879840 8.720850 10.587438 3.510972 7.947887 29 C 4.220637 7.484761 9.582560 3.510424 6.913242 30 C 5.074733 8.555236 10.553210 2.591799 7.981008 31 C 6.469135 9.686030 11.687295 1.163588 9.298843 32 H 3.329685 4.968617 6.103281 10.942262 2.142926 33 H 2.955630 2.727613 4.162612 9.460152 2.161508 34 H 4.072471 3.303212 3.921026 11.124904 2.194872 35 H 2.803615 5.289874 7.168792 9.333774 2.836562 36 H 4.066736 5.520726 6.984992 11.079280 2.771983 37 H 3.259384 6.385410 7.983950 10.149723 3.503721 38 H 3.784799 1.907381 4.032000 9.728412 1.934674 39 H 5.277229 3.575595 4.958420 11.540184 2.711522 40 H 7.592684 6.091151 5.801101 15.075482 4.731504 41 H 7.581346 5.340381 5.860783 14.004652 4.714923 42 H 6.408865 3.228670 2.153814 12.881822 4.006036 43 H 3.359936 7.316551 8.688895 7.739407 5.839950 44 H 7.070146 2.103006 2.151042 11.833825 4.959197 45 H 4.105366 8.281181 9.929844 5.633995 7.138104 46 H 2.459184 5.723498 7.889159 5.650646 4.837674 47 H 5.845051 9.673568 11.465827 3.495327 8.926812 48 H 4.850580 7.617365 9.771370 3.494257 7.239682 11 12 13 14 15 11 C 0.000000 12 C 2.545211 0.000000 13 C 2.529353 2.530270 0.000000 14 C 1.531510 3.906520 3.076907 0.000000 15 C 1.505974 2.907344 3.877780 2.487952 0.000000 16 C 3.166962 3.100427 1.396003 3.831575 4.496946 17 C 3.573573 3.642517 1.397545 3.635084 4.922524 18 C 3.676441 4.454572 5.917195 4.279776 2.221155 19 C 4.447175 4.403884 2.452217 4.851305 5.835321 20 C 4.749656 4.807839 2.443281 4.691133 6.176592 21 C 4.906240 2.533847 3.621326 6.123744 5.436635 22 C 3.914711 4.589482 6.201274 4.754249 2.439302 23 C 5.078342 5.088977 2.798273 5.188947 6.535536 24 C 4.943715 5.576779 7.056010 5.335999 3.585604 25 C 5.640472 3.477858 4.246956 6.572264 6.135253 26 C 6.171130 6.720630 8.352199 6.603577 4.729932 27 C 5.230354 5.823261 7.072673 5.395374 4.127663 28 C 7.364901 7.848787 9.458237 7.682998 5.978746 29 C 6.592982 7.092519 8.344370 6.667667 5.512880 30 C 7.550692 8.015619 9.459506 7.715113 6.310517 31 C 8.925284 9.337496 10.759311 9.022110 7.720765 32 H 1.093768 2.814044 2.635524 2.149431 2.107278 33 H 2.790427 1.092905 3.467790 4.146436 2.568200 34 H 2.771321 1.089615 2.825351 4.240422 3.136948 35 H 2.168796 4.191999 3.548940 1.091129 2.749897 36 H 2.172668 4.242845 2.705331 1.092838 3.443002 37 H 2.164079 4.702005 4.018027 1.093046 2.717362 38 H 3.222472 2.407866 2.737439 3.790357 3.748097 39 H 3.762414 3.878083 2.131739 3.646870 4.949564 40 H 5.158338 5.086843 3.427964 5.628288 6.476043 41 H 5.632433 5.715974 3.428338 5.396848 7.033524 42 H 5.099734 2.873779 3.920690 6.401626 5.628822 43 H 4.948877 5.467727 7.202895 5.794262 3.499387 44 H 6.486359 4.460696 5.048698 7.286630 6.967668 45 H 6.354098 6.900070 8.618453 6.902076 4.858049 46 H 4.582840 5.218987 6.227865 4.647197 3.724075 47 H 8.302131 8.753205 10.441759 8.653207 6.873746 48 H 7.058430 7.520836 8.594049 7.003654 6.144669 16 17 18 19 20 16 C 0.000000 17 C 2.371964 0.000000 18 C 6.652779 6.827850 0.000000 19 C 1.385357 2.783788 8.012058 0.000000 20 C 2.759542 1.391685 8.163130 2.425963 0.000000 21 C 3.761987 4.298489 6.826919 4.523266 4.985104 22 C 6.668981 7.304177 1.373652 8.021489 8.570421 23 C 2.368619 2.386136 8.658976 1.387130 1.386453 24 C 7.928783 7.811488 1.470175 9.280252 9.180465 25 C 4.916395 4.358566 7.230703 5.595033 5.097580 26 C 9.141611 9.171134 2.510091 10.506894 10.536216 27 C 8.131615 7.596058 2.483685 9.434202 8.968456 28 C 10.339080 10.168770 3.779687 11.697146 11.546875 29 C 9.453689 8.767162 3.763243 10.739335 10.129088 30 C 10.484079 9.992874 4.272528 11.807877 11.367296 31 C 11.829775 11.211827 5.700720 13.139337 12.576644 32 H 2.747863 3.856047 4.307563 3.978322 4.825301 33 H 4.134970 4.498651 3.625083 5.468079 5.754044 34 H 2.883526 4.121423 4.803015 4.160221 5.114218 35 H 4.564975 3.846952 4.099366 5.583470 4.997694 36 H 3.368221 3.011562 5.347093 4.150624 3.854545 37 H 4.546641 4.637177 4.293231 5.509775 5.584188 38 H 4.023118 2.910559 4.935147 5.079493 4.229898 39 H 3.353003 1.084026 6.621038 3.867765 2.147583 40 H 2.152952 3.867231 8.663319 1.083502 3.412353 41 H 3.843716 2.165730 8.931218 3.402121 1.084249 42 H 3.681038 4.780507 7.111177 4.366670 5.342996 43 H 7.587012 8.343829 2.220355 8.928683 9.596585 44 H 5.807727 4.915394 7.927011 6.385229 5.563923 45 H 9.263385 9.560662 2.743343 10.630680 10.899585 46 H 7.370826 6.637115 2.673143 8.628874 7.998483 47 H 11.269405 11.198475 4.654415 12.636023 12.575063 48 H 9.793653 8.850535 4.630924 11.025117 10.179699 21 22 23 24 25 21 C 0.000000 22 C 6.887468 0.000000 23 C 5.061177 8.859058 0.000000 24 C 7.815091 2.537479 9.815513 0.000000 25 C 2.091854 7.654502 5.650474 7.915493 0.000000 26 C 8.879037 3.024638 11.117439 1.403939 9.053287 27 C 7.954119 3.776019 9.778776 1.403682 7.696624 28 C 9.911523 4.407617 12.224702 2.425831 9.871165 29 C 9.088989 4.957380 11.015152 2.427030 8.638053 30 C 10.010762 5.215537 12.183241 2.802529 9.686066 31 C 11.234146 6.619859 13.454797 4.230740 10.758699 32 H 4.950219 4.211333 4.847645 5.688990 6.039919 33 H 3.203607 3.823252 6.132651 4.653614 3.868361 34 H 2.647975 4.625583 5.102184 6.065584 4.138161 35 H 6.403203 4.870085 5.736927 4.905920 6.519899 36 H 6.149750 5.778294 4.329870 6.401082 6.587721 37 H 7.005752 4.625624 5.945403 5.356826 7.589569 38 H 3.659627 5.671749 5.129966 5.628084 3.121860 39 H 4.681668 7.288375 3.372514 7.436137 4.294310 40 H 5.035169 8.522016 2.163001 9.994924 6.343161 41 H 5.769130 9.442178 2.145950 9.852745 5.564660 42 H 1.081043 6.966163 5.140519 8.215246 3.151473 43 H 7.626369 1.080807 9.830061 2.946719 8.461138 44 H 3.137640 8.466419 6.250296 8.468736 1.081504 45 H 9.049630 2.728119 11.358863 2.165454 9.451629 46 H 7.331578 4.043003 8.875297 2.148248 6.965654 47 H 10.775000 5.066421 13.214173 3.408605 10.795671 48 H 9.399526 5.899232 11.169553 3.410318 8.719631 26 27 28 29 30 26 C 0.000000 27 C 2.415950 0.000000 28 C 1.384977 2.789968 0.000000 29 C 2.791621 1.385664 2.429448 0.000000 30 C 2.412318 2.411065 1.403604 1.402411 0.000000 31 C 3.717495 3.717128 2.452458 2.452058 1.428211 32 H 6.805355 6.148737 8.075226 7.527870 8.395735 33 H 5.744744 4.954614 6.846639 6.196299 7.045354 34 H 7.101488 6.516295 8.319678 7.824601 8.643663 35 H 6.235016 4.710976 7.180016 5.897756 7.039441 36 H 7.686253 6.384801 8.750309 7.626328 8.728525 37 H 6.502060 5.570079 7.605017 6.821095 7.748362 38 H 6.960894 5.276395 7.817276 6.355911 7.557796 39 H 8.826162 7.041230 9.716412 8.120534 9.406622 40 H 11.162150 10.257432 12.400993 11.589627 12.601707 41 H 11.233919 9.510744 12.172263 10.594085 11.885400 42 H 9.210814 8.515700 10.323618 9.706452 10.553524 43 H 2.917116 4.320088 4.251475 5.319349 5.294477 44 H 9.605509 8.097540 10.310274 8.915418 9.997403 45 H 1.084710 3.405681 2.130387 3.876222 3.388809 46 H 3.394864 1.083968 3.873873 2.145989 3.396861 47 H 2.146287 3.874675 1.084716 3.412366 2.160954 48 H 3.876498 2.148112 3.412485 1.084884 2.159654 31 32 33 34 35 31 C 0.000000 32 H 9.796122 0.000000 33 H 8.363017 3.245376 0.000000 34 H 10.004086 2.609575 1.778452 0.000000 35 H 8.282187 3.059992 4.265363 4.753747 0.000000 36 H 10.009317 2.496109 4.716329 4.531128 1.775921 37 H 9.058732 2.473897 4.847995 4.880894 1.773946 38 H 8.725703 4.033714 2.602352 3.457886 3.496276 39 H 10.557174 4.313577 4.540738 4.583842 3.539680 40 H 13.959686 4.505875 6.142811 4.639175 6.455621 41 H 13.032297 5.803362 6.609185 6.115039 5.556232 42 H 11.823069 4.914098 3.589034 2.548417 6.838803 43 H 6.627857 5.143892 4.663918 5.407327 5.926490 44 H 10.971913 6.971006 4.761790 5.190220 7.113283 45 H 4.580807 6.833057 5.942744 7.119670 6.693918 46 H 4.595087 5.587664 4.469215 6.010354 3.863518 47 H 2.676844 8.949954 7.733209 9.158357 8.196147 48 H 2.676155 8.059812 6.688983 8.347774 6.119672 36 37 38 39 40 36 H 0.000000 37 H 1.771639 0.000000 38 H 3.997729 4.823904 0.000000 39 H 3.164443 4.704829 2.428759 0.000000 40 H 4.955339 6.157660 6.056262 4.951178 0.000000 41 H 4.522520 6.288900 4.779798 2.497678 4.301265 42 H 6.411476 7.182935 4.491273 5.341748 4.659169 43 H 6.812967 5.585597 6.666823 8.349750 9.360908 44 H 7.273654 8.334729 3.647138 4.684884 7.168674 45 H 7.989063 6.705302 7.483899 9.327740 11.196917 46 H 5.564124 4.970948 4.365932 6.024888 9.505100 47 H 9.731699 8.513198 8.847263 10.773225 13.301531 48 H 7.878867 7.241505 6.444179 8.097825 11.933389 41 42 43 44 45 41 H 0.000000 42 H 6.216550 0.000000 43 H 10.487670 7.633698 0.000000 44 H 5.843827 4.168805 9.274562 0.000000 45 H 11.668649 9.259202 2.256272 10.087460 0.000000 46 H 8.493827 7.957724 4.793622 7.341173 4.299052 47 H 13.222380 11.139731 4.699088 11.242267 2.452036 48 H 10.540794 10.106332 6.340975 8.876266 4.961075 46 47 48 46 H 0.000000 47 H 4.958585 0.000000 48 H 2.478124 4.308742 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2744688 0.0624665 0.0594401 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.6090131447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.001969 -0.001897 0.004748 Rot= 1.000000 -0.000047 -0.000153 -0.000024 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2612. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2634 197. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2612. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3158 596. Error on total polarization charges = 0.01052 SCF Done: E(RAPF) = -1794.20954030 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000281872 0.000013186 -0.000083780 2 9 0.000166711 -0.000334057 0.000057282 3 9 0.000134600 0.000012796 0.000071480 4 8 0.000072375 -0.000718326 0.000209237 5 7 -0.000165283 -0.000445240 -0.000124660 6 7 0.000083707 -0.000042751 0.000260309 7 7 -0.000099699 0.000302683 0.000388854 8 7 0.000165260 -0.000128577 -0.000140404 9 7 -0.000336571 -0.000103705 0.000177516 10 6 0.000080756 0.000012458 -0.000087999 11 6 -0.000041425 0.000237451 -0.000368226 12 6 0.000213994 0.000142262 -0.000094893 13 6 0.000051245 0.000200126 -0.000227705 14 6 -0.000023443 0.000127849 0.000026396 15 6 0.000352284 -0.000193222 0.000050763 16 6 0.000020276 0.000047353 -0.000025891 17 6 0.000184678 -0.000165333 0.000174893 18 6 -0.000169721 0.000175569 -0.000255917 19 6 -0.000046826 0.000023107 -0.000137092 20 6 -0.000086751 -0.000084204 0.000129740 21 6 0.000393751 0.000629344 -0.000331506 22 6 0.000081268 -0.000083477 0.000061525 23 6 -0.000149248 0.000005882 -0.000124369 24 6 0.000094008 0.000036836 -0.000168706 25 6 -0.000521407 -0.000013281 0.000256341 26 6 -0.000148331 0.000127240 -0.000334190 27 6 -0.000157021 -0.000181864 0.000365224 28 6 -0.000283943 0.000048046 -0.000298238 29 6 0.000197455 -0.000098123 0.000431546 30 6 0.000008561 -0.000017727 0.000085186 31 6 0.000615157 0.000190659 -0.000308249 32 1 -0.000225574 -0.000160411 0.000256575 33 1 -0.000000692 0.000013181 -0.000065731 34 1 0.000004354 -0.000031156 -0.000011526 35 1 -0.000043772 0.000082640 0.000146448 36 1 -0.000137530 0.000047059 -0.000026457 37 1 0.000021013 -0.000046135 0.000020923 38 1 0.000026091 0.000301729 -0.000090587 39 1 0.000138186 0.000055401 0.000057029 40 1 0.000017866 0.000017667 -0.000047808 41 1 -0.000002258 0.000000568 0.000080214 42 1 -0.000088084 0.000015364 0.000029734 43 1 -0.000040218 0.000000843 -0.000080107 44 1 -0.000034355 0.000026294 0.000049066 45 1 -0.000033817 -0.000047910 0.000082029 46 1 -0.000165841 -0.000047139 0.000041804 47 1 0.000073861 0.000046997 -0.000112486 48 1 0.000086223 0.000002045 0.000036413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718326 RMS 0.000190529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000676666 RMS 0.000166077 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= -1.06D-04 DEPred=-1.20D-04 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 2.5227D-01 3.7519D-01 Trust test= 8.87D-01 RLast= 1.25D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00230 0.00351 0.00474 0.00704 0.00729 Eigenvalues --- 0.00980 0.01152 0.01250 0.01426 0.01675 Eigenvalues --- 0.01691 0.01693 0.01707 0.01782 0.01785 Eigenvalues --- 0.01969 0.02060 0.02065 0.02128 0.02135 Eigenvalues --- 0.02147 0.02170 0.02171 0.02172 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02261 0.02272 0.02313 0.02357 0.02482 Eigenvalues --- 0.02514 0.02558 0.02611 0.03767 0.04716 Eigenvalues --- 0.04832 0.05129 0.05508 0.05590 0.05672 Eigenvalues --- 0.05843 0.06434 0.07304 0.09279 0.12745 Eigenvalues --- 0.14727 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16015 0.16130 0.16976 Eigenvalues --- 0.17124 0.18523 0.18823 0.21883 0.22229 Eigenvalues --- 0.22537 0.23009 0.23302 0.23631 0.23913 Eigenvalues --- 0.24109 0.24173 0.24730 0.24884 0.24991 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25036 Eigenvalues --- 0.25718 0.26298 0.27515 0.29114 0.29256 Eigenvalues --- 0.29364 0.31612 0.32344 0.33120 0.34336 Eigenvalues --- 0.34441 0.34447 0.34504 0.34748 0.34844 Eigenvalues --- 0.35322 0.35385 0.35402 0.35452 0.35486 Eigenvalues --- 0.35503 0.35600 0.35717 0.35830 0.35874 Eigenvalues --- 0.35943 0.39775 0.41020 0.41558 0.42294 Eigenvalues --- 0.42821 0.42907 0.44525 0.45345 0.45400 Eigenvalues --- 0.46450 0.46610 0.47179 0.47424 0.47538 Eigenvalues --- 0.47865 0.47988 0.48112 0.48954 0.51718 Eigenvalues --- 0.52759 0.53083 0.55051 0.56538 0.58811 Eigenvalues --- 0.61304 0.64602 1.25961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-9.32993284D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.16991 0.28136 0.29427 0.59428 Iteration 1 RMS(Cart)= 0.01414924 RMS(Int)= 0.00005520 Iteration 2 RMS(Cart)= 0.00011680 RMS(Int)= 0.00000408 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30764 -0.00016 0.00420 -0.00435 -0.00016 3.30748 R2 3.23469 0.00017 0.00384 -0.00361 0.00023 3.23492 R3 2.55482 0.00015 0.00390 -0.00375 0.00016 2.55497 R4 2.53461 -0.00015 -0.00479 0.00464 -0.00015 2.53447 R5 2.65733 -0.00019 -0.00477 0.00442 -0.00035 2.65698 R6 1.84662 0.00029 -0.00047 0.00060 0.00013 1.84675 R7 2.55413 -0.00007 -0.00060 0.00031 -0.00029 2.55384 R8 2.73912 0.00048 -0.00234 0.00262 0.00028 2.73940 R9 2.53590 0.00011 0.00299 -0.00276 0.00023 2.53612 R10 2.45536 -0.00025 -0.00414 0.00392 -0.00022 2.45514 R11 2.60393 -0.00039 -0.00166 0.00123 -0.00043 2.60350 R12 2.50120 0.00019 0.00076 -0.00058 0.00018 2.50139 R13 2.50360 -0.00027 -0.00445 0.00400 -0.00045 2.50315 R14 2.55871 -0.00056 -0.00186 0.00142 -0.00044 2.55827 R15 2.19886 -0.00039 -0.00110 0.00096 -0.00014 2.19872 R16 2.95263 -0.00029 0.00230 -0.00306 -0.00075 2.95187 R17 2.92413 0.00027 0.00028 -0.00025 0.00002 2.92415 R18 2.90189 -0.00038 -0.00079 0.00037 -0.00042 2.90147 R19 2.89413 -0.00028 -0.00052 0.00018 -0.00034 2.89379 R20 2.84588 -0.00005 -0.00098 0.00077 -0.00021 2.84567 R21 2.06692 0.00038 0.00170 -0.00127 0.00043 2.06735 R22 2.06529 -0.00001 0.00026 -0.00022 0.00005 2.06534 R23 2.05907 -0.00000 0.00058 -0.00053 0.00006 2.05913 R24 2.63806 -0.00006 -0.00155 0.00150 -0.00005 2.63802 R25 2.64098 -0.00038 -0.00060 0.00025 -0.00035 2.64063 R26 2.06193 -0.00010 -0.00063 0.00057 -0.00006 2.06187 R27 2.06516 0.00013 0.00038 -0.00028 0.00010 2.06527 R28 2.06556 0.00006 0.00017 -0.00010 0.00007 2.06563 R29 2.61794 0.00006 -0.00071 0.00078 0.00006 2.61801 R30 2.62990 0.00007 -0.00090 0.00094 0.00005 2.62995 R31 2.04851 0.00007 0.00036 -0.00029 0.00006 2.04858 R32 2.59583 0.00009 -0.00052 0.00063 0.00012 2.59594 R33 2.77823 -0.00007 0.00020 -0.00031 -0.00011 2.77812 R34 2.62130 -0.00008 0.00078 -0.00087 -0.00009 2.62120 R35 2.04752 -0.00005 -0.00018 0.00011 -0.00007 2.04745 R36 2.62002 -0.00011 0.00039 -0.00051 -0.00011 2.61990 R37 2.04893 -0.00007 -0.00005 -0.00005 -0.00010 2.04884 R38 2.04288 0.00005 0.00051 -0.00048 0.00003 2.04290 R39 2.04243 -0.00009 -0.00030 0.00018 -0.00012 2.04231 R40 2.65306 -0.00024 -0.00212 0.00187 -0.00025 2.65281 R41 2.65257 -0.00051 -0.00115 0.00059 -0.00056 2.65202 R42 2.04375 -0.00001 -0.00014 0.00006 -0.00008 2.04367 R43 2.61723 0.00009 -0.00013 0.00025 0.00011 2.61734 R44 2.04980 0.00010 0.00104 -0.00093 0.00011 2.04991 R45 2.61853 0.00023 0.00003 0.00020 0.00023 2.61876 R46 2.04840 0.00011 0.00057 -0.00041 0.00016 2.04856 R47 2.65243 -0.00036 -0.00126 0.00087 -0.00039 2.65204 R48 2.04982 -0.00000 0.00034 -0.00035 -0.00001 2.04981 R49 2.65017 -0.00023 -0.00115 0.00092 -0.00024 2.64994 R50 2.05013 -0.00003 0.00035 -0.00040 -0.00005 2.05008 R51 2.69893 0.00032 0.00183 -0.00147 0.00036 2.69929 A1 1.56355 -0.00015 -0.00220 0.00190 -0.00030 1.56324 A2 1.87023 0.00020 0.00393 -0.00382 0.00010 1.87033 A3 2.09638 0.00068 -0.00025 0.00086 0.00061 2.09699 A4 1.91117 -0.00050 -0.00214 0.00167 -0.00047 1.91070 A5 2.27498 -0.00017 0.00241 -0.00253 -0.00012 2.27487 A6 1.95633 0.00009 0.00293 -0.00292 -0.00000 1.95633 A7 1.79333 0.00017 0.00046 -0.00082 -0.00036 1.79296 A8 1.79203 -0.00008 0.00090 -0.00184 -0.00094 1.79110 A9 1.87432 -0.00003 0.00132 -0.00199 -0.00066 1.87366 A10 1.90503 -0.00004 0.00065 -0.00053 0.00012 1.90515 A11 1.93081 0.00008 0.00011 0.00017 0.00028 1.93108 A12 1.91735 0.00025 0.00170 -0.00129 0.00041 1.91777 A13 1.91034 -0.00044 -0.00561 0.00479 -0.00082 1.90952 A14 1.92532 0.00019 0.00184 -0.00119 0.00065 1.92597 A15 1.94418 -0.00031 -0.00448 0.00385 -0.00061 1.94357 A16 1.97224 0.00019 -0.00095 0.00078 -0.00015 1.97209 A17 1.85382 0.00004 0.00043 -0.00022 0.00019 1.85402 A18 1.91957 0.00009 -0.00066 0.00062 -0.00002 1.91956 A19 1.89846 0.00005 0.00449 -0.00414 0.00036 1.89881 A20 1.87168 -0.00007 0.00170 -0.00140 0.00030 1.87198 A21 1.94602 0.00067 0.00166 -0.00098 0.00069 1.94671 A22 1.89098 -0.00003 0.00133 -0.00062 0.00071 1.89170 A23 1.87795 -0.00037 0.00100 -0.00178 -0.00077 1.87718 A24 1.89682 -0.00023 -0.00475 0.00448 -0.00027 1.89655 A25 1.94602 -0.00016 -0.00153 0.00115 -0.00038 1.94564 A26 1.90498 0.00011 0.00247 -0.00243 0.00005 1.90503 A27 2.14884 0.00006 0.00203 -0.00191 0.00013 2.14898 A28 2.10584 -0.00019 -0.00220 0.00192 -0.00027 2.10557 A29 2.02851 0.00012 0.00013 -0.00000 0.00013 2.02864 A30 1.92768 -0.00020 -0.00726 0.00667 -0.00059 1.92709 A31 1.93127 -0.00006 0.00010 -0.00019 -0.00009 1.93118 A32 1.91919 0.00005 0.00176 -0.00156 0.00019 1.91938 A33 1.89913 0.00010 0.00183 -0.00172 0.00012 1.89925 A34 1.89576 0.00008 0.00187 -0.00174 0.00013 1.89589 A35 1.88998 0.00004 0.00190 -0.00165 0.00025 1.89023 A36 1.98140 0.00014 -0.00030 0.00059 0.00030 1.98170 A37 2.10811 -0.00001 0.00227 -0.00231 -0.00003 2.10809 A38 2.19317 -0.00013 -0.00182 0.00158 -0.00022 2.19295 A39 2.08329 -0.00002 -0.00037 0.00038 0.00001 2.08330 A40 2.04116 0.00012 0.00013 -0.00000 0.00013 2.04128 A41 2.15873 -0.00010 0.00024 -0.00037 -0.00013 2.15860 A42 2.13488 -0.00004 -0.00066 0.00058 -0.00008 2.13480 A43 2.05709 -0.00012 -0.00546 0.00516 -0.00030 2.05679 A44 2.09118 0.00016 0.00613 -0.00575 0.00039 2.09156 A45 2.00055 -0.00005 -0.00119 0.00111 -0.00008 2.00047 A46 2.07848 -0.00024 -0.00322 0.00267 -0.00055 2.07793 A47 2.20414 0.00029 0.00440 -0.00378 0.00062 2.20476 A48 2.04852 0.00003 0.00108 -0.00099 0.00009 2.04861 A49 2.11023 0.00000 0.00096 -0.00094 0.00003 2.11026 A50 2.12443 -0.00004 -0.00205 0.00193 -0.00012 2.12432 A51 2.06622 0.00005 0.00192 -0.00179 0.00012 2.06635 A52 2.12103 0.00000 0.00159 -0.00157 0.00003 2.12106 A53 2.09593 -0.00005 -0.00350 0.00335 -0.00015 2.09578 A54 1.92631 0.00039 0.00107 -0.00018 0.00090 1.92721 A55 2.14410 -0.00012 -0.00021 0.00004 -0.00016 2.14394 A56 2.21271 -0.00027 -0.00082 0.00009 -0.00073 2.21199 A57 1.92292 -0.00002 0.00076 -0.00068 0.00008 1.92300 A58 2.10605 0.00003 0.00174 -0.00176 -0.00002 2.10603 A59 2.25419 -0.00001 -0.00250 0.00244 -0.00006 2.25413 A60 2.06916 -0.00002 0.00095 -0.00097 -0.00002 2.06914 A61 2.08453 0.00008 0.00177 -0.00161 0.00016 2.08468 A62 2.12950 -0.00006 -0.00272 0.00258 -0.00014 2.12936 A63 2.12376 0.00032 0.00288 -0.00220 0.00068 2.12443 A64 2.08694 -0.00023 -0.00326 0.00277 -0.00049 2.08645 A65 2.07249 -0.00009 0.00038 -0.00057 -0.00019 2.07230 A66 2.00189 0.00002 -0.00029 0.00116 0.00087 2.00276 A67 2.12273 0.00005 0.00086 -0.00113 -0.00026 2.12247 A68 2.15856 -0.00007 -0.00058 -0.00003 -0.00061 2.15795 A69 2.10961 0.00007 -0.00001 0.00014 0.00013 2.10975 A70 2.10149 -0.00007 -0.00153 0.00136 -0.00017 2.10132 A71 2.07205 -0.00000 0.00153 -0.00149 0.00004 2.07209 A72 2.11082 -0.00004 -0.00200 0.00190 -0.00010 2.11071 A73 2.07482 -0.00012 -0.00390 0.00352 -0.00039 2.07443 A74 2.09755 0.00016 0.00590 -0.00541 0.00049 2.09804 A75 2.09055 0.00015 0.00167 -0.00139 0.00028 2.09083 A76 2.09804 0.00007 0.00256 -0.00226 0.00030 2.09834 A77 2.09458 -0.00022 -0.00422 0.00365 -0.00058 2.09401 A78 2.08939 0.00024 0.00334 -0.00284 0.00050 2.08990 A79 2.09980 -0.00003 0.00076 -0.00074 0.00003 2.09983 A80 2.09399 -0.00021 -0.00410 0.00357 -0.00053 2.09345 A81 2.09349 -0.00032 -0.00338 0.00275 -0.00062 2.09287 A82 2.09440 0.00013 0.00063 -0.00038 0.00025 2.09465 A83 2.09529 0.00019 0.00274 -0.00237 0.00037 2.09566 A84 3.14213 -0.00005 -0.00118 0.00045 -0.00073 3.14140 A85 3.14150 -0.00002 -0.00049 0.00018 -0.00030 3.14119 D1 0.00713 -0.00001 -0.00090 0.00060 -0.00030 0.00683 D2 3.11658 0.00004 0.00539 -0.00394 0.00143 3.11801 D3 -0.00505 0.00003 0.00127 -0.00107 0.00020 -0.00486 D4 3.13088 0.00000 0.00094 -0.00098 -0.00004 3.13084 D5 -2.79357 -0.00024 0.01060 -0.01026 0.00035 -2.79322 D6 -0.71579 0.00001 0.01375 -0.01322 0.00053 -0.71526 D7 1.40580 0.00027 0.01654 -0.01494 0.00159 1.40739 D8 3.10862 -0.00008 -0.00266 0.00214 -0.00051 3.10811 D9 0.00203 -0.00015 -0.00317 0.00198 -0.00118 0.00085 D10 -0.99203 -0.00003 -0.01090 0.01204 0.00114 -0.99089 D11 1.09462 0.00007 -0.01490 0.01658 0.00168 1.09630 D12 -3.13108 -0.00001 -0.01071 0.01241 0.00170 -3.12938 D13 2.10627 0.00005 -0.01040 0.01236 0.00196 2.10823 D14 -2.09027 0.00015 -0.01440 0.01690 0.00250 -2.08777 D15 -0.03278 0.00007 -0.01021 0.01274 0.00252 -0.03026 D16 -0.00722 0.00014 0.00308 -0.00206 0.00102 -0.00620 D17 -3.13798 0.00004 -0.00197 0.00201 0.00005 -3.13793 D18 -3.10908 0.00004 0.00259 -0.00235 0.00024 -3.10884 D19 0.04334 -0.00006 -0.00245 0.00172 -0.00073 0.04261 D20 -0.00704 -0.00001 0.00024 0.00007 0.00031 -0.00674 D21 -3.11465 -0.00007 -0.00648 0.00496 -0.00152 -3.11618 D22 0.00307 0.00003 0.00079 -0.00094 -0.00016 0.00291 D23 -3.13344 0.00001 0.00054 -0.00057 -0.00003 -3.13346 D24 0.00380 0.00012 0.00231 -0.00131 0.00100 0.00480 D25 -3.14124 0.00003 -0.00052 0.00060 0.00008 -3.14116 D26 0.00884 -0.00006 -0.00153 0.00115 -0.00038 0.00846 D27 3.13907 0.00005 0.00376 -0.00313 0.00064 3.13971 D28 -0.00797 -0.00004 -0.00056 0.00014 -0.00041 -0.00838 D29 3.13715 0.00005 0.00233 -0.00180 0.00053 3.13768 D30 -0.92209 0.00002 0.00328 -0.00150 0.00179 -0.92030 D31 1.24919 0.00005 -0.00176 0.00294 0.00118 1.25036 D32 -2.98660 0.00010 0.00005 0.00153 0.00158 -2.98502 D33 -2.99193 -0.00004 0.00079 0.00101 0.00181 -2.99013 D34 -0.82066 -0.00002 -0.00425 0.00545 0.00119 -0.81947 D35 1.22674 0.00003 -0.00245 0.00404 0.00159 1.22833 D36 1.17478 -0.00015 0.00101 0.00025 0.00127 1.17605 D37 -2.93713 -0.00013 -0.00403 0.00468 0.00065 -2.93648 D38 -0.88973 -0.00008 -0.00222 0.00327 0.00105 -0.88868 D39 1.14685 0.00030 0.00958 0.00829 0.01787 1.16472 D40 -0.93634 0.00007 0.00997 0.00677 0.01674 -0.91959 D41 -3.03686 0.00018 0.01095 0.00614 0.01709 -3.01976 D42 -3.08552 0.00038 0.01256 0.00482 0.01738 -3.06815 D43 1.11448 0.00015 0.01295 0.00330 0.01625 1.13073 D44 -0.98604 0.00026 0.01392 0.00267 0.01660 -0.96944 D45 -0.97807 0.00011 0.00786 0.00918 0.01704 -0.96103 D46 -3.06125 -0.00012 0.00825 0.00767 0.01591 -3.04534 D47 1.12142 -0.00001 0.00922 0.00704 0.01626 1.13768 D48 -3.08591 -0.00039 -0.01464 -0.00175 -0.01640 -3.10231 D49 0.05717 -0.00026 -0.00750 -0.00623 -0.01373 0.04344 D50 1.13532 -0.00012 -0.01288 -0.00236 -0.01524 1.12007 D51 -2.00479 0.00001 -0.00574 -0.00684 -0.01258 -2.01736 D52 -0.97633 -0.00026 -0.01254 -0.00310 -0.01564 -0.99197 D53 2.16675 -0.00014 -0.00540 -0.00758 -0.01297 2.15378 D54 1.12632 0.00005 0.00120 -0.00175 -0.00056 1.12575 D55 -0.97773 0.00010 0.00359 -0.00386 -0.00027 -0.97800 D56 -3.06484 0.00005 0.00004 -0.00069 -0.00065 -3.06550 D57 -1.07431 -0.00004 0.00616 -0.00607 0.00009 -1.07422 D58 3.10483 0.00001 0.00856 -0.00818 0.00039 3.10522 D59 1.01771 -0.00004 0.00501 -0.00500 0.00000 1.01772 D60 -3.11937 -0.00004 0.00185 -0.00232 -0.00046 -3.11983 D61 1.05978 0.00000 0.00425 -0.00443 -0.00017 1.05960 D62 -1.02734 -0.00004 0.00070 -0.00126 -0.00055 -1.02790 D63 1.93776 0.00008 0.00458 -0.00543 -0.00086 1.93690 D64 -1.24011 0.00014 0.01170 -0.01060 0.00110 -1.23900 D65 -2.16078 -0.00012 -0.00248 0.00070 -0.00179 -2.16257 D66 0.94454 -0.00006 0.00464 -0.00446 0.00017 0.94472 D67 -0.09911 -0.00004 0.00352 -0.00472 -0.00120 -0.10031 D68 3.00621 0.00002 0.01064 -0.00988 0.00076 3.00698 D69 -0.00009 -0.00014 0.00167 -0.00274 -0.00108 -0.00117 D70 3.14033 0.00004 0.00443 -0.00333 0.00110 3.14142 D71 3.14008 -0.00026 -0.00520 0.00156 -0.00364 3.13644 D72 -0.00269 -0.00008 -0.00243 0.00097 -0.00146 -0.00416 D73 -3.14094 -0.00003 -0.00461 0.00378 -0.00084 3.14140 D74 0.00918 -0.00008 -0.00563 0.00431 -0.00133 0.00785 D75 0.00204 0.00009 0.00205 -0.00040 0.00165 0.00369 D76 -3.13102 0.00004 0.00102 0.00013 0.00116 -3.12986 D77 -3.14138 0.00020 0.00372 -0.00126 0.00246 -3.13892 D78 0.00104 0.00015 0.00293 -0.00103 0.00189 0.00293 D79 0.00136 0.00002 0.00102 -0.00068 0.00034 0.00170 D80 -3.13940 -0.00003 0.00022 -0.00046 -0.00023 -3.13964 D81 -0.00014 -0.00004 -0.00032 -0.00040 -0.00073 -0.00086 D82 -3.14009 -0.00004 -0.00163 0.00099 -0.00064 -3.14073 D83 3.13276 0.00001 0.00067 -0.00090 -0.00023 3.13253 D84 -0.00720 0.00001 -0.00063 0.00050 -0.00014 -0.00733 D85 0.00234 -0.00004 -0.00143 0.00136 -0.00007 0.00227 D86 -3.13297 -0.00001 -0.00109 0.00128 0.00019 -3.13278 D87 3.13842 -0.00002 -0.00120 0.00098 -0.00022 3.13821 D88 0.00311 0.00001 -0.00086 0.00090 0.00004 0.00315 D89 -3.03317 -0.00002 0.00586 -0.00684 -0.00098 -3.03414 D90 0.10858 -0.00002 0.00674 -0.00772 -0.00098 0.10760 D91 0.11416 -0.00004 0.00562 -0.00644 -0.00082 0.11333 D92 -3.02728 -0.00004 0.00649 -0.00732 -0.00082 -3.02810 D93 -3.14152 -0.00000 0.00005 -0.00022 -0.00017 3.14149 D94 0.00074 0.00004 0.00089 -0.00020 0.00069 0.00143 D95 -0.00076 0.00004 0.00085 -0.00045 0.00040 -0.00036 D96 3.14150 0.00008 0.00169 -0.00043 0.00127 -3.14042 D97 3.14094 0.00002 -0.00038 0.00074 0.00037 3.14131 D98 -0.00133 -0.00003 -0.00122 0.00072 -0.00050 -0.00183 D99 -0.00226 0.00002 0.00091 -0.00063 0.00028 -0.00199 D100 3.13865 -0.00003 0.00006 -0.00066 -0.00059 3.13806 D101 -3.13631 0.00000 0.00133 -0.00129 0.00004 -3.13627 D102 0.01292 0.00001 0.00279 -0.00264 0.00015 0.01307 D103 0.00513 0.00000 0.00045 -0.00041 0.00004 0.00517 D104 -3.12883 0.00000 0.00192 -0.00177 0.00015 -3.12868 D105 3.13760 -0.00001 -0.00160 0.00151 -0.00010 3.13750 D106 -0.00196 -0.00001 -0.00175 0.00165 -0.00010 -0.00206 D107 -0.00384 -0.00000 -0.00075 0.00066 -0.00010 -0.00394 D108 3.13979 -0.00000 -0.00090 0.00079 -0.00010 3.13968 D109 -0.00295 0.00000 0.00021 -0.00017 0.00004 -0.00291 D110 -3.14061 0.00000 0.00049 -0.00043 0.00006 -3.14055 D111 3.13114 -0.00000 -0.00125 0.00118 -0.00007 3.13107 D112 -0.00652 -0.00000 -0.00097 0.00092 -0.00005 -0.00657 D113 0.00039 0.00000 0.00039 -0.00032 0.00007 0.00047 D114 -3.13964 0.00000 0.00019 -0.00021 -0.00002 -3.13966 D115 3.13992 0.00000 0.00053 -0.00045 0.00008 3.14000 D116 -0.00011 -0.00000 0.00033 -0.00034 -0.00001 -0.00013 D117 -0.00060 -0.00000 -0.00057 0.00051 -0.00006 -0.00066 D118 -3.14067 -0.00000 -0.00044 0.00046 0.00002 -3.14065 D119 3.13707 -0.00000 -0.00084 0.00076 -0.00008 3.13699 D120 -0.00300 -0.00000 -0.00070 0.00071 0.00000 -0.00300 D121 0.00187 0.00000 0.00028 -0.00027 0.00001 0.00187 D122 -3.14125 -0.00000 0.00014 -0.00022 -0.00008 -3.14132 D123 -3.14128 0.00000 0.00048 -0.00038 0.00010 -3.14118 D124 -0.00121 0.00000 0.00034 -0.00032 0.00002 -0.00119 Item Value Threshold Converged? Maximum Force 0.000677 0.000002 NO RMS Force 0.000166 0.000001 NO Maximum Displacement 0.108942 0.000006 NO RMS Displacement 0.014133 0.000004 NO Predicted change in Energy=-3.533578D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753282 -1.707231 2.573391 2 9 0 -3.566055 -1.124904 1.741616 3 9 0 -7.014540 -1.109166 -1.420298 4 8 0 -0.871962 0.268843 -1.270559 5 7 0 -2.124115 2.043696 0.705775 6 7 0 1.549585 -1.018691 0.236794 7 7 0 -1.817646 2.738691 -0.412007 8 7 0 -3.493066 3.753148 0.705629 9 7 0 8.653849 0.957106 -1.659287 10 6 0 -1.558255 -0.215157 -0.142897 11 6 0 -0.886990 -1.564670 0.267300 12 6 0 -1.427499 0.809227 1.009479 13 6 0 -3.037338 -0.460860 -0.473621 14 6 0 -0.806079 -2.530368 -0.918386 15 6 0 0.478186 -1.381477 0.875875 16 6 0 -3.967574 -0.899166 0.470467 17 6 0 -3.521467 -0.254367 -1.768067 18 6 0 2.652692 -0.969647 1.060716 19 6 0 -5.304363 -1.124274 0.184755 20 6 0 -4.854682 -0.466352 -2.106379 21 6 0 -3.124829 2.658838 1.354846 22 6 0 2.405974 -1.311064 2.368254 23 6 0 -5.725059 -0.898536 -1.117568 24 6 0 3.948393 -0.565537 0.495829 25 6 0 -2.668403 3.751802 -0.367983 26 6 0 5.131090 -0.617907 1.250256 27 6 0 4.014173 -0.114148 -0.831354 28 6 0 6.341609 -0.226952 0.702419 29 6 0 5.219436 0.278413 -1.391388 30 6 0 6.392687 0.225094 -0.625200 31 6 0 7.638785 0.628339 -1.195257 32 1 0 -1.528921 -2.004030 1.036530 33 1 0 -0.368807 1.037830 1.155802 34 1 0 -1.840697 0.418833 1.939095 35 1 0 -0.152958 -2.127072 -1.693805 36 1 0 -1.797590 -2.699965 -1.345652 37 1 0 -0.404837 -3.492513 -0.589578 38 1 0 -1.059002 1.225994 -1.333117 39 1 0 -2.818842 0.075481 -2.524840 40 1 0 -5.988425 -1.463065 0.953635 41 1 0 -5.216482 -0.302833 -3.115262 42 1 0 -3.538715 2.286653 2.281593 43 1 0 3.089015 -1.345334 3.205086 44 1 0 -2.685115 4.511753 -1.137238 45 1 0 5.113255 -0.973754 2.274840 46 1 0 3.102344 -0.074606 -1.416314 47 1 0 7.249199 -0.272679 1.294694 48 1 0 5.258357 0.627398 -2.417841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437074 0.000000 3 F 8.754786 4.678675 0.000000 4 O 4.617601 4.274795 6.297030 0.000000 5 N 5.082997 3.632105 6.194915 2.936645 0.000000 6 N 2.562786 5.333436 8.723438 3.129496 4.805646 7 N 5.940412 4.756300 6.544490 2.780572 1.351435 8 N 7.164897 4.987384 6.368865 4.787054 2.190035 9 N 9.350573 12.854064 15.805853 9.558550 11.087772 10 C 3.866227 2.900050 5.674684 1.406014 2.478479 11 C 2.833526 3.089400 6.371996 2.393116 3.839667 12 C 3.678883 2.974947 6.387415 2.408155 1.449630 13 C 5.020610 2.372293 4.139400 2.420006 2.915090 14 C 3.911735 4.082696 6.388795 2.822047 5.029630 15 C 1.750244 4.143817 7.841396 3.025497 4.304964 16 C 5.230845 1.352034 3.592087 3.738747 3.480538 17 C 6.263589 3.616311 3.612919 2.746114 3.654255 18 C 2.537710 6.257838 9.981496 4.403622 5.658984 19 C 6.537620 2.333566 2.345448 4.868767 4.519012 20 C 7.408730 4.111121 2.355611 4.135355 4.654519 21 C 5.965497 3.828966 6.085156 4.204788 1.342059 22 C 1.711848 6.007700 10.155785 5.146060 5.877071 23 C 7.499738 3.589914 1.341182 4.993870 4.994808 24 C 3.978500 7.637526 11.142395 5.201167 6.612680 25 C 7.082418 5.388734 6.604944 4.021548 2.089696 26 C 4.701331 8.725755 12.445461 6.570956 7.747166 27 C 4.976305 8.068559 11.089157 4.920761 6.685629 28 C 6.076279 10.002402 13.552525 7.494935 8.764949 29 C 6.293551 9.432383 12.312447 6.092603 7.838498 30 C 6.765187 10.324769 13.496894 7.293389 8.809922 31 C 8.189490 11.715269 14.757692 8.518669 10.046461 32 H 2.767396 2.328073 6.076907 3.304574 4.104600 33 H 3.286945 3.904227 7.443900 2.594558 2.072534 34 H 3.413386 2.323572 6.355231 3.356013 2.059511 35 H 4.382522 4.945269 6.942063 2.537028 5.199879 36 H 4.780310 3.890952 5.454610 3.110667 5.178541 37 H 3.812197 4.586212 7.075211 3.850940 5.939989 38 H 5.210469 4.611510 6.397578 0.977259 2.441349 39 H 6.475345 4.494652 4.497474 2.323995 3.846218 40 H 6.937855 2.569658 2.610310 5.841638 5.224146 41 H 8.364878 5.195092 2.599248 4.754430 5.446949 42 H 5.870051 3.454135 6.108759 4.878618 2.131508 43 H 2.446561 6.817645 11.114485 6.190824 6.701403 44 H 8.016676 6.390287 7.100618 4.616014 3.130930 45 H 4.431308 8.696987 12.678950 7.066592 7.996655 46 H 4.909308 7.452731 10.169645 3.991781 6.025475 47 H 6.774212 10.857981 14.543904 8.533875 9.673233 48 H 7.117484 9.911704 12.435221 6.247049 8.140256 6 7 8 9 10 6 N 0.000000 7 N 5.086955 0.000000 8 N 6.958347 2.255053 0.000000 9 N 7.613768 10.694950 12.686931 0.000000 10 C 3.232415 2.977402 4.495658 10.390414 0.000000 11 C 2.497183 4.454940 5.938262 10.054785 1.562064 12 C 3.577898 2.428100 3.609096 10.429657 1.547395 13 C 4.675011 3.424700 4.399566 11.836396 1.535394 14 C 3.027997 5.389125 7.024236 10.109483 2.554868 15 C 1.299206 4.889301 6.493397 8.873415 2.558377 16 C 5.523399 4.316822 4.682359 12.933751 2.578546 17 C 5.506290 3.701392 4.709582 12.235923 2.548905 18 C 1.377715 5.992045 7.758945 6.864742 4.444099 19 C 6.854959 5.237921 5.228896 14.232509 3.868743 20 C 6.841796 4.729353 5.250292 13.590677 3.845099 21 C 6.051810 2.199289 1.324611 12.276732 3.599616 22 C 2.315600 6.478374 7.950424 7.771848 4.818922 23 C 7.400621 5.384711 5.472112 14.508269 4.333503 24 C 2.454939 6.707407 8.606415 5.394838 5.554630 25 C 6.396466 1.323676 1.353777 11.733336 4.125513 26 C 3.743649 7.893972 9.683946 4.832799 6.844737 27 C 2.834313 6.505740 8.583527 4.833182 5.615704 28 C 4.879257 8.752738 10.609526 3.510855 7.944970 29 C 4.219154 7.518822 9.611397 3.511066 6.909373 30 C 5.074019 8.589132 10.580472 2.591916 7.977714 31 C 6.468526 9.720656 11.717334 1.163515 9.295402 32 H 3.329816 4.967396 6.092000 10.941872 2.142890 33 H 2.958730 2.729484 4.163725 9.451961 2.161338 34 H 4.056885 3.303022 3.920385 11.107366 2.194632 35 H 2.802566 5.299985 7.175695 9.331302 2.834712 36 H 4.066251 5.518249 6.980334 11.077234 2.770951 37 H 3.259210 6.391828 7.982125 10.149047 3.502993 38 H 3.782586 1.926717 4.058037 9.722044 1.934630 39 H 5.282707 3.543889 4.941229 11.539024 2.710572 40 H 7.585046 6.075782 5.787677 15.069199 4.731391 41 H 7.584748 5.301937 5.832697 14.003335 4.714368 42 H 6.402914 3.228296 2.153220 12.882424 4.007422 43 H 3.359657 7.337434 8.692848 7.741494 5.838100 44 H 7.099750 2.102905 2.150448 11.894542 4.960061 45 H 4.105532 8.308958 9.943581 5.633949 7.136524 46 H 2.456649 5.755830 7.915415 5.651784 4.833481 47 H 5.844766 9.705095 11.486973 3.494484 8.924194 48 H 4.848884 7.651846 9.803764 3.494779 7.235431 11 12 13 14 15 11 C 0.000000 12 C 2.545263 0.000000 13 C 2.528113 2.530670 0.000000 14 C 1.531330 3.905857 3.075580 0.000000 15 C 1.505864 2.906659 3.876542 2.487701 0.000000 16 C 3.158191 3.108235 1.395978 3.819003 4.490185 17 C 3.577720 3.637403 1.397359 3.643551 4.925244 18 C 3.675991 4.451401 5.915192 4.279696 2.220866 19 C 4.440039 4.410065 2.452138 4.840307 5.829379 20 C 4.752182 4.804296 2.443086 4.697092 6.178249 21 C 4.901908 2.534023 3.617107 6.121441 5.434637 22 C 3.914325 4.586656 6.199092 4.754576 2.438959 23 C 5.076269 5.090168 2.798227 5.186416 6.533551 24 C 4.942815 5.572614 7.053455 5.335314 3.585043 25 C 5.642862 3.477930 4.230105 6.575473 6.148069 26 C 6.170887 6.716380 8.349828 6.603824 4.729981 27 C 5.228044 5.818339 7.069086 5.392636 4.126010 28 C 7.364201 7.843914 9.455286 7.682590 5.978524 29 C 6.590647 7.087148 8.340451 6.664819 5.511367 30 C 7.549404 8.010536 9.456156 7.713674 6.309962 31 C 8.923968 9.332260 10.755776 9.020522 7.720306 32 H 1.093996 2.815214 2.633866 2.149704 2.107572 33 H 2.798385 1.092931 3.467297 4.150362 2.578528 34 H 2.763828 1.089645 2.833198 4.234787 3.122302 35 H 2.168186 4.189755 3.547500 1.091095 2.749092 36 H 2.172487 4.242409 2.703887 1.092892 3.442782 37 H 2.164091 4.701891 4.016768 1.093084 2.717306 38 H 3.221603 2.407746 2.738252 3.787641 3.747198 39 H 3.770702 3.868544 2.131408 3.663653 4.955601 40 H 5.148399 5.095927 3.427884 5.612513 6.467592 41 H 5.637239 5.710216 3.428106 5.407387 7.037179 42 H 5.091337 2.873726 3.923189 6.396160 5.618426 43 H 4.948465 5.464587 7.200512 5.794747 3.498994 44 H 6.490678 4.460796 5.029048 7.291785 6.984930 45 H 6.354710 6.896493 8.616801 6.903496 4.858725 46 H 4.579261 5.213935 6.223629 4.642680 3.721324 47 H 8.301949 8.748540 10.439118 8.653461 6.873970 48 H 7.055524 7.515334 8.589694 6.999802 6.142815 16 17 18 19 20 16 C 0.000000 17 C 2.371879 0.000000 18 C 6.646900 6.828900 0.000000 19 C 1.385391 2.783698 8.006618 0.000000 20 C 2.759424 1.391709 8.163605 2.425772 0.000000 21 C 3.761880 4.289134 6.828775 4.520113 4.973860 22 C 6.662836 7.304815 1.373714 8.015725 8.570473 23 C 2.368672 2.386194 8.656598 1.387080 1.386394 24 C 7.923036 7.811585 1.470117 9.274829 9.180166 25 C 4.901259 4.328666 7.255846 5.570451 5.059116 26 C 9.136348 9.171105 2.510399 10.501922 10.535919 27 C 8.125225 7.594929 2.483030 9.428040 8.966957 28 C 10.333680 10.167808 3.779958 11.691955 11.545717 29 C 9.447452 8.765222 3.762797 10.733224 10.126881 30 C 10.478524 9.991320 4.272854 11.802449 11.365531 31 C 11.824360 11.209750 5.701237 13.133970 12.574387 32 H 2.736454 3.859705 4.307716 3.969062 4.827320 33 H 4.144003 4.489771 3.628837 5.475156 5.746952 34 H 2.901310 4.125681 4.784346 4.178023 5.121867 35 H 4.554462 3.854788 4.098621 5.574187 5.003440 36 H 3.354101 3.021776 5.346926 4.137922 3.861805 37 H 4.532355 4.646268 4.293810 5.496681 5.591016 38 H 4.028525 2.905923 4.932336 5.084367 4.227192 39 H 3.352817 1.084060 6.624665 3.867703 2.147867 40 H 2.152968 3.867105 8.655855 1.083465 3.412111 41 H 3.843545 2.165724 8.933495 3.401853 1.084197 42 H 3.689653 4.780882 7.101236 4.375919 5.344633 43 H 7.581073 8.343916 2.220324 8.923007 9.596176 44 H 5.788563 4.879891 7.960460 6.353970 5.516139 45 H 9.258660 9.561435 2.743808 10.626282 10.900105 46 H 7.363667 6.635580 2.671884 8.621946 7.996494 47 H 11.264450 11.197682 4.654932 12.631274 12.574130 48 H 9.787263 8.847882 4.630378 11.018752 10.176779 21 22 23 24 25 21 C 0.000000 22 C 6.883088 0.000000 23 C 5.052617 8.856345 0.000000 24 C 7.820805 2.537881 9.812728 0.000000 25 C 2.090701 7.672607 5.615218 7.947803 0.000000 26 C 8.883029 3.025994 11.114914 1.403807 9.085435 27 C 7.964563 3.775765 9.774959 1.403387 7.734151 28 C 9.918009 4.409028 12.221614 2.425861 9.907399 29 C 9.101373 4.957510 11.011002 2.426806 8.679273 30 C 10.021318 5.216745 12.179686 2.802923 9.726622 31 C 11.246392 6.621344 13.451012 4.231324 10.801783 32 H 4.938683 4.211543 4.844567 5.688813 6.033298 33 H 3.203583 3.832330 6.132468 4.652373 3.869845 34 H 2.647256 4.605533 5.115362 6.046947 4.137195 35 H 6.405562 4.869736 5.734951 4.904485 6.530423 36 H 6.145813 5.778590 4.326914 6.400247 6.583270 37 H 7.001304 4.626894 5.942412 5.356856 7.592953 38 H 3.680466 5.669468 5.131489 5.623934 3.146643 39 H 4.671116 7.291336 3.372717 7.438469 4.264974 40 H 5.035001 8.514117 2.162854 9.987767 6.321713 41 H 5.755725 9.443904 2.145762 9.854133 5.520898 42 H 1.081057 6.949130 5.145856 8.208577 3.150295 43 H 7.620279 1.080744 9.827150 2.947318 8.479120 44 H 3.136419 8.491929 6.205875 8.511710 1.081462 45 H 9.050312 2.729812 11.357075 2.165277 9.479957 46 H 7.343619 4.041870 8.870804 2.147814 7.002994 47 H 10.780440 5.068294 13.211438 3.408705 10.831425 48 H 9.414761 5.899188 11.164883 3.410069 8.763409 26 27 28 29 30 26 C 0.000000 27 C 2.415446 0.000000 28 C 1.385038 2.789649 0.000000 29 C 2.790964 1.385786 2.428723 0.000000 30 C 2.412388 2.411414 1.403398 1.402286 0.000000 31 C 3.717822 3.717731 2.452624 2.452380 1.428402 32 H 6.806082 6.147075 8.075573 7.526264 8.395369 33 H 5.744498 4.948369 6.843604 6.188162 7.039198 34 H 7.082029 6.499150 8.300393 7.807516 8.625645 35 H 6.234279 4.707511 7.178562 5.894101 7.037050 36 H 7.686371 6.381813 8.749683 7.623089 8.726721 37 H 6.503447 5.567715 7.605766 6.818740 7.747787 38 H 6.956365 5.271133 7.811753 6.349809 7.551861 39 H 8.827998 7.042297 9.717023 8.120333 9.406556 40 H 11.155531 10.249767 12.394386 11.582228 12.595020 41 H 11.235180 9.510879 12.172507 10.593298 11.884945 42 H 9.201394 8.514717 10.316628 9.707164 10.551409 43 H 2.919002 4.320252 4.253644 5.320039 5.296374 44 H 9.649176 8.146961 10.359604 8.970378 10.052070 45 H 1.084766 3.405194 2.130511 3.875619 3.388866 46 H 3.394345 1.084054 3.873638 2.146467 3.397357 47 H 2.146519 3.874353 1.084712 3.411551 2.160413 48 H 3.875812 2.148214 3.411652 1.084855 2.159193 31 32 33 34 35 31 C 0.000000 32 H 9.795768 0.000000 33 H 8.355638 3.257761 0.000000 34 H 9.986422 2.604246 1.778529 0.000000 35 H 8.279619 3.059925 4.264206 4.746373 0.000000 36 H 10.007267 2.496257 4.719089 4.529716 1.776016 37 H 9.058041 2.474545 4.855065 4.873860 1.774032 38 H 8.719386 4.033498 2.589689 3.459759 3.491999 39 H 10.556297 4.321067 4.525032 4.582726 3.556515 40 H 13.953227 4.492960 6.154303 4.660077 6.442244 41 H 13.031170 5.807715 6.598433 6.120724 5.566656 42 H 11.822648 4.898920 3.588214 2.547415 6.837259 43 H 6.630144 5.144108 4.672855 5.386750 5.926266 44 H 11.030284 6.965449 4.763554 5.189303 7.127102 45 H 4.581111 6.834719 5.945732 7.099963 6.694273 46 H 4.595899 5.584599 4.461187 5.994657 3.858317 47 H 2.676466 8.950956 7.731154 9.138909 8.195232 48 H 2.676032 8.057557 6.678649 8.332044 6.115035 36 37 38 39 40 36 H 0.000000 37 H 1.771875 0.000000 38 H 3.994849 4.821316 0.000000 39 H 3.183793 4.722631 2.416800 0.000000 40 H 4.937584 6.138128 6.062960 4.951077 0.000000 41 H 4.535040 6.301196 4.774725 2.498078 4.300926 42 H 6.407400 7.173812 4.510001 5.339410 4.671717 43 H 6.813454 5.587204 6.664312 8.351859 9.353224 44 H 7.269113 8.340736 3.671352 4.650143 7.140173 45 H 7.990466 6.708082 7.480174 9.330380 11.190724 46 H 5.559394 4.966477 4.360652 6.025928 9.496661 47 H 9.731780 8.514815 8.841810 10.773835 13.295414 48 H 7.874472 7.237953 6.437698 8.096740 11.925895 41 42 43 44 45 41 H 0.000000 42 H 6.216622 0.000000 43 H 10.488798 7.613867 0.000000 44 H 5.787974 4.167507 9.300635 0.000000 45 H 11.670767 9.245912 2.258534 10.126581 0.000000 46 H 8.493609 7.959506 4.792939 7.389672 4.298471 47 H 13.222777 11.131184 4.701841 11.291398 2.452438 48 H 10.539164 10.110701 6.341531 8.934590 4.960443 46 47 48 46 H 0.000000 47 H 4.958347 0.000000 48 H 2.478760 4.307726 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748830 0.0624264 0.0594376 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.0023367604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000594 -0.001243 -0.000299 Rot= 1.000000 -0.000008 0.000080 -0.000003 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1452 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2837 2492. Error on total polarization charges = 0.01052 SCF Done: E(RAPF) = -1794.20955614 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000153037 0.000033871 -0.000132845 2 9 0.000136191 0.000078711 0.000048136 3 9 0.000078554 0.000020639 0.000045175 4 8 0.000087082 0.000429990 0.000030241 5 7 -0.000107409 -0.000164142 -0.000063852 6 7 0.000027603 -0.000073520 0.000181110 7 7 0.000003937 0.000009836 0.000197788 8 7 0.000251181 -0.000301679 -0.000153480 9 7 -0.000213348 -0.000065516 0.000088079 10 6 0.000032002 -0.000139591 0.000168592 11 6 0.000023920 0.000020878 -0.000187298 12 6 -0.000193808 0.000094576 -0.000085586 13 6 0.000044282 -0.000000030 -0.000221561 14 6 -0.000013742 0.000061522 -0.000025292 15 6 0.000148865 -0.000092334 0.000075562 16 6 0.000022221 -0.000037033 0.000047620 17 6 0.000105054 -0.000011325 0.000125990 18 6 -0.000100909 0.000141172 -0.000093615 19 6 0.000008194 0.000027233 -0.000068045 20 6 -0.000064556 -0.000051852 0.000072496 21 6 0.000198126 0.000191291 0.000124405 22 6 0.000107616 -0.000054306 0.000038860 23 6 -0.000084473 0.000000834 -0.000104562 24 6 0.000090346 -0.000001858 -0.000059731 25 6 -0.000110640 0.000218866 -0.000184138 26 6 -0.000051039 0.000084728 -0.000186869 27 6 -0.000068135 -0.000072686 0.000115272 28 6 -0.000191739 -0.000001396 -0.000117731 29 6 0.000086346 -0.000061981 0.000249641 30 6 -0.000006280 -0.000000026 -0.000010561 31 6 0.000361827 0.000115661 -0.000136849 32 1 0.000011825 -0.000083788 0.000059080 33 1 0.000010908 -0.000065025 0.000003759 34 1 -0.000121861 -0.000109972 0.000105991 35 1 -0.000036794 0.000037723 0.000094455 36 1 -0.000096541 0.000031403 -0.000027664 37 1 -0.000000535 -0.000025827 0.000009902 38 1 -0.000204190 -0.000162188 -0.000078471 39 1 0.000051213 -0.000008822 0.000018478 40 1 0.000010099 0.000000614 -0.000022367 41 1 -0.000002330 0.000000801 0.000036637 42 1 -0.000061664 -0.000032165 0.000036685 43 1 0.000003843 -0.000010171 -0.000044710 44 1 -0.000009364 0.000046100 -0.000005851 45 1 -0.000020771 -0.000026011 0.000059703 46 1 -0.000073991 -0.000022461 0.000026594 47 1 0.000044798 0.000021590 -0.000051082 48 1 0.000041124 0.000007665 0.000001911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429990 RMS 0.000109194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293297 RMS 0.000087389 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.58D-05 DEPred=-3.53D-05 R= 4.48D-01 Trust test= 4.48D-01 RLast= 6.26D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00297 0.00363 0.00677 0.00712 0.00916 Eigenvalues --- 0.00931 0.01150 0.01240 0.01485 0.01671 Eigenvalues --- 0.01691 0.01694 0.01709 0.01784 0.01819 Eigenvalues --- 0.01969 0.02060 0.02065 0.02128 0.02135 Eigenvalues --- 0.02158 0.02170 0.02171 0.02172 0.02180 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02262 0.02273 0.02335 0.02387 0.02487 Eigenvalues --- 0.02531 0.02558 0.02928 0.03755 0.04792 Eigenvalues --- 0.04833 0.05127 0.05515 0.05586 0.05667 Eigenvalues --- 0.05833 0.06599 0.07418 0.09266 0.12796 Eigenvalues --- 0.14301 0.15864 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16011 0.16105 0.16833 Eigenvalues --- 0.17082 0.18380 0.18967 0.21830 0.22231 Eigenvalues --- 0.22535 0.22995 0.23276 0.23476 0.23636 Eigenvalues --- 0.24034 0.24149 0.24630 0.24824 0.24914 Eigenvalues --- 0.24992 0.25000 0.25000 0.25000 0.25116 Eigenvalues --- 0.26149 0.27427 0.27926 0.29149 0.29319 Eigenvalues --- 0.29815 0.31659 0.32512 0.33078 0.34260 Eigenvalues --- 0.34437 0.34444 0.34533 0.34796 0.34970 Eigenvalues --- 0.35320 0.35386 0.35402 0.35439 0.35485 Eigenvalues --- 0.35497 0.35597 0.35719 0.35830 0.35929 Eigenvalues --- 0.35962 0.39728 0.40860 0.41544 0.42288 Eigenvalues --- 0.42710 0.42895 0.44414 0.44736 0.45402 Eigenvalues --- 0.46383 0.46604 0.47100 0.47379 0.47530 Eigenvalues --- 0.47836 0.47996 0.48078 0.48790 0.51842 Eigenvalues --- 0.52797 0.52856 0.54904 0.56259 0.58998 Eigenvalues --- 0.61180 0.64646 1.25802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.08333428D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.46013 0.35641 0.09540 0.07033 0.01773 Iteration 1 RMS(Cart)= 0.01093913 RMS(Int)= 0.00002444 Iteration 2 RMS(Cart)= 0.00005613 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30748 -0.00013 0.00041 -0.00087 -0.00046 3.30702 R2 3.23492 0.00014 0.00011 0.00032 0.00043 3.23535 R3 2.55497 0.00007 0.00015 0.00001 0.00017 2.55514 R4 2.53447 -0.00009 -0.00023 0.00007 -0.00016 2.53431 R5 2.65698 0.00008 0.00002 -0.00015 -0.00014 2.65685 R6 1.84675 -0.00012 -0.00009 0.00013 0.00004 1.84679 R7 2.55384 0.00007 0.00034 -0.00048 -0.00013 2.55371 R8 2.73940 -0.00008 -0.00029 0.00054 0.00025 2.73965 R9 2.53612 -0.00012 -0.00004 0.00006 0.00002 2.53615 R10 2.45514 -0.00013 -0.00011 -0.00015 -0.00027 2.45488 R11 2.60350 -0.00016 0.00028 -0.00083 -0.00056 2.60294 R12 2.50139 -0.00001 -0.00012 0.00028 0.00016 2.50154 R13 2.50315 -0.00002 0.00017 -0.00051 -0.00035 2.50281 R14 2.55827 -0.00012 0.00022 -0.00075 -0.00053 2.55774 R15 2.19872 -0.00024 0.00003 -0.00026 -0.00022 2.19850 R16 2.95187 -0.00001 0.00096 -0.00163 -0.00067 2.95120 R17 2.92415 -0.00013 0.00021 -0.00039 -0.00018 2.92397 R18 2.90147 -0.00029 0.00019 -0.00112 -0.00093 2.90054 R19 2.89379 -0.00012 0.00020 -0.00074 -0.00054 2.89325 R20 2.84567 0.00003 0.00018 -0.00028 -0.00010 2.84557 R21 2.06735 0.00007 -0.00019 0.00062 0.00042 2.06778 R22 2.06534 -0.00000 -0.00005 0.00008 0.00003 2.06537 R23 2.05913 0.00017 -0.00004 0.00042 0.00038 2.05951 R24 2.63802 -0.00013 -0.00009 -0.00010 -0.00019 2.63783 R25 2.64063 -0.00021 0.00024 -0.00082 -0.00058 2.64005 R26 2.06187 -0.00008 -0.00003 -0.00015 -0.00018 2.06169 R27 2.06527 0.00009 -0.00002 0.00028 0.00025 2.06552 R28 2.06563 0.00003 -0.00005 0.00016 0.00011 2.06574 R29 2.61801 0.00000 -0.00011 0.00018 0.00006 2.61807 R30 2.62995 0.00006 -0.00010 0.00023 0.00013 2.63008 R31 2.04858 0.00002 -0.00001 0.00009 0.00007 2.04865 R32 2.59594 0.00001 -0.00016 0.00029 0.00013 2.59608 R33 2.77812 -0.00001 0.00012 -0.00023 -0.00011 2.77801 R34 2.62120 -0.00000 0.00016 -0.00025 -0.00009 2.62111 R35 2.04745 -0.00002 0.00005 -0.00015 -0.00010 2.04736 R36 2.61990 -0.00005 0.00013 -0.00030 -0.00017 2.61974 R37 2.04884 -0.00003 0.00008 -0.00023 -0.00014 2.04869 R38 2.04290 0.00006 0.00004 0.00008 0.00012 2.04302 R39 2.04231 -0.00003 0.00009 -0.00024 -0.00015 2.04216 R40 2.65281 -0.00013 0.00005 -0.00043 -0.00037 2.65244 R41 2.65202 -0.00021 0.00042 -0.00117 -0.00075 2.65127 R42 2.04367 0.00004 0.00009 -0.00009 0.00000 2.04367 R43 2.61734 0.00001 -0.00013 0.00023 0.00011 2.61745 R44 2.04991 0.00007 -0.00000 0.00020 0.00020 2.05011 R45 2.61876 0.00009 -0.00020 0.00052 0.00032 2.61907 R46 2.04856 0.00005 -0.00010 0.00032 0.00021 2.04878 R47 2.65204 -0.00015 0.00025 -0.00077 -0.00052 2.65152 R48 2.04981 0.00001 0.00004 -0.00003 0.00001 2.04982 R49 2.64994 -0.00012 0.00012 -0.00047 -0.00035 2.64958 R50 2.05008 0.00000 0.00008 -0.00013 -0.00005 2.05003 R51 2.69929 0.00016 -0.00017 0.00071 0.00053 2.69982 A1 1.56324 -0.00002 0.00014 -0.00036 -0.00022 1.56303 A2 1.87033 -0.00011 0.00043 -0.00060 -0.00017 1.87016 A3 2.09699 -0.00022 -0.00026 0.00051 0.00025 2.09724 A4 1.91070 -0.00004 0.00005 -0.00062 -0.00057 1.91014 A5 2.27487 0.00027 0.00021 0.00019 0.00040 2.27526 A6 1.95633 0.00011 0.00026 -0.00010 0.00016 1.95649 A7 1.79296 0.00015 0.00075 -0.00053 0.00022 1.79318 A8 1.79110 0.00026 0.00123 -0.00138 -0.00015 1.79095 A9 1.87366 0.00011 0.00086 -0.00100 -0.00014 1.87351 A10 1.90515 -0.00013 0.00019 -0.00019 -0.00000 1.90514 A11 1.93108 0.00001 -0.00042 0.00049 0.00007 1.93115 A12 1.91777 0.00017 -0.00002 0.00127 0.00125 1.91901 A13 1.90952 -0.00017 -0.00032 -0.00085 -0.00116 1.90836 A14 1.92597 0.00001 -0.00025 0.00026 0.00001 1.92598 A15 1.94357 -0.00021 0.00006 -0.00143 -0.00138 1.94219 A16 1.97209 0.00007 0.00045 -0.00025 0.00019 1.97228 A17 1.85402 0.00008 -0.00026 0.00093 0.00068 1.85470 A18 1.91956 0.00011 0.00011 0.00016 0.00027 1.91983 A19 1.89881 0.00000 -0.00022 0.00024 0.00002 1.89883 A20 1.87198 -0.00006 -0.00018 0.00048 0.00029 1.87227 A21 1.94671 -0.00014 -0.00010 0.00061 0.00051 1.94721 A22 1.89170 -0.00004 -0.00051 0.00044 -0.00006 1.89163 A23 1.87718 0.00018 0.00050 -0.00014 0.00036 1.87754 A24 1.89655 -0.00002 -0.00010 -0.00069 -0.00079 1.89576 A25 1.94564 0.00001 0.00010 -0.00028 -0.00017 1.94547 A26 1.90503 0.00000 0.00009 0.00008 0.00017 1.90520 A27 2.14898 -0.00029 0.00004 -0.00069 -0.00065 2.14833 A28 2.10557 0.00016 0.00002 0.00022 0.00024 2.10581 A29 2.02864 0.00013 -0.00006 0.00046 0.00040 2.02903 A30 1.92709 -0.00011 -0.00008 -0.00079 -0.00087 1.92621 A31 1.93118 -0.00004 0.00003 -0.00029 -0.00026 1.93092 A32 1.91938 0.00003 -0.00003 0.00035 0.00032 1.91970 A33 1.89925 0.00005 0.00005 0.00010 0.00015 1.89941 A34 1.89589 0.00005 0.00009 0.00021 0.00030 1.89619 A35 1.89023 0.00002 -0.00006 0.00044 0.00039 1.89062 A36 1.98170 0.00000 -0.00033 0.00056 0.00023 1.98193 A37 2.10809 0.00006 0.00023 -0.00009 0.00014 2.10823 A38 2.19295 -0.00007 0.00007 -0.00036 -0.00029 2.19266 A39 2.08330 -0.00015 -0.00006 -0.00028 -0.00034 2.08296 A40 2.04128 0.00020 -0.00005 0.00064 0.00059 2.04188 A41 2.15860 -0.00005 0.00011 -0.00036 -0.00026 2.15835 A42 2.13480 -0.00007 0.00000 -0.00026 -0.00026 2.13455 A43 2.05679 -0.00002 -0.00019 -0.00007 -0.00026 2.05653 A44 2.09156 0.00009 0.00019 0.00032 0.00051 2.09208 A45 2.00047 -0.00004 -0.00003 -0.00010 -0.00013 2.00034 A46 2.07793 -0.00010 0.00028 -0.00095 -0.00067 2.07727 A47 2.20476 0.00013 -0.00025 0.00105 0.00080 2.20557 A48 2.04861 -0.00000 -0.00000 0.00008 0.00008 2.04869 A49 2.11026 0.00001 0.00004 -0.00001 0.00003 2.11029 A50 2.12432 -0.00001 -0.00004 -0.00007 -0.00011 2.12420 A51 2.06635 0.00002 0.00002 0.00014 0.00016 2.06651 A52 2.12106 0.00000 0.00010 -0.00009 0.00002 2.12107 A53 2.09578 -0.00002 -0.00012 -0.00005 -0.00017 2.09560 A54 1.92721 -0.00011 -0.00079 0.00130 0.00050 1.92771 A55 2.14394 0.00008 0.00013 -0.00008 0.00006 2.14400 A56 2.21199 0.00004 0.00066 -0.00120 -0.00054 2.21145 A57 1.92300 -0.00006 -0.00004 0.00001 -0.00004 1.92297 A58 2.10603 0.00005 0.00018 -0.00008 0.00011 2.10614 A59 2.25413 0.00000 -0.00014 0.00006 -0.00008 2.25405 A60 2.06914 -0.00002 0.00008 -0.00016 -0.00008 2.06906 A61 2.08468 0.00004 -0.00001 0.00021 0.00021 2.08489 A62 2.12936 -0.00003 -0.00007 -0.00006 -0.00013 2.12923 A63 2.12443 0.00014 -0.00041 0.00130 0.00089 2.12532 A64 2.08645 -0.00010 0.00021 -0.00083 -0.00062 2.08584 A65 2.07230 -0.00004 0.00020 -0.00047 -0.00027 2.07203 A66 2.00276 -0.00026 -0.00124 0.00124 -0.00001 2.00276 A67 2.12247 0.00015 0.00052 -0.00030 0.00022 2.12269 A68 2.15795 0.00011 0.00072 -0.00094 -0.00022 2.15772 A69 2.10975 0.00003 -0.00012 0.00030 0.00018 2.10993 A70 2.10132 -0.00004 0.00003 -0.00028 -0.00024 2.10108 A71 2.07209 0.00001 0.00009 -0.00003 0.00006 2.07215 A72 2.11071 -0.00003 -0.00006 -0.00009 -0.00015 2.11056 A73 2.07443 -0.00005 0.00005 -0.00056 -0.00051 2.07392 A74 2.09804 0.00008 0.00001 0.00065 0.00066 2.09870 A75 2.09083 0.00008 -0.00011 0.00054 0.00043 2.09126 A76 2.09834 0.00003 -0.00007 0.00047 0.00039 2.09873 A77 2.09401 -0.00011 0.00019 -0.00101 -0.00082 2.09318 A78 2.08990 0.00012 -0.00019 0.00091 0.00072 2.09062 A79 2.09983 -0.00002 0.00003 -0.00001 0.00002 2.09985 A80 2.09345 -0.00010 0.00016 -0.00090 -0.00074 2.09272 A81 2.09287 -0.00016 0.00029 -0.00120 -0.00091 2.09196 A82 2.09465 0.00006 -0.00017 0.00054 0.00037 2.09503 A83 2.09566 0.00010 -0.00012 0.00065 0.00053 2.09620 A84 3.14140 0.00002 0.00031 -0.00060 -0.00029 3.14111 A85 3.14119 0.00000 0.00009 -0.00022 -0.00013 3.14106 D1 0.00683 -0.00000 0.00004 -0.00062 -0.00059 0.00624 D2 3.11801 0.00003 -0.00090 0.00319 0.00228 3.12029 D3 -0.00486 0.00002 0.00023 0.00061 0.00084 -0.00402 D4 3.13084 0.00001 0.00023 0.00008 0.00031 3.13115 D5 -2.79322 -0.00025 -0.00035 -0.00433 -0.00468 -2.79790 D6 -0.71526 -0.00006 0.00022 -0.00349 -0.00328 -0.71854 D7 1.40739 -0.00012 -0.00025 -0.00298 -0.00322 1.40417 D8 3.10811 -0.00001 -0.00016 -0.00055 -0.00071 3.10741 D9 0.00085 -0.00007 -0.00028 -0.00278 -0.00305 -0.00220 D10 -0.99089 0.00005 -0.00223 0.00427 0.00204 -0.98885 D11 1.09630 -0.00008 -0.00274 0.00407 0.00132 1.09762 D12 -3.12938 0.00001 -0.00263 0.00432 0.00169 -3.12769 D13 2.10823 0.00011 -0.00209 0.00701 0.00492 2.11315 D14 -2.08777 -0.00002 -0.00260 0.00681 0.00421 -2.08356 D15 -0.03026 0.00006 -0.00249 0.00706 0.00457 -0.02568 D16 -0.00620 0.00008 0.00035 0.00281 0.00316 -0.00304 D17 -3.13793 0.00000 0.00030 0.00020 0.00050 -3.13743 D18 -3.10884 0.00003 0.00022 0.00028 0.00050 -3.10834 D19 0.04261 -0.00004 0.00018 -0.00234 -0.00215 0.04046 D20 -0.00674 -0.00001 -0.00030 0.00045 0.00015 -0.00658 D21 -3.11618 -0.00005 0.00070 -0.00359 -0.00289 -3.11907 D22 0.00291 0.00003 0.00049 0.00003 0.00052 0.00344 D23 -3.13346 0.00001 0.00009 -0.00012 -0.00003 -3.13349 D24 0.00480 0.00003 0.00013 0.00193 0.00207 0.00686 D25 -3.14116 0.00001 0.00017 0.00032 0.00049 -3.14067 D26 0.00846 -0.00005 -0.00024 -0.00151 -0.00175 0.00671 D27 3.13971 0.00003 -0.00020 0.00124 0.00104 3.14075 D28 -0.00838 0.00001 0.00006 -0.00032 -0.00026 -0.00864 D29 3.13768 0.00003 0.00002 0.00132 0.00135 3.13903 D30 -0.92030 -0.00006 -0.00496 -0.00162 -0.00659 -0.92688 D31 1.25036 -0.00002 -0.00443 -0.00273 -0.00716 1.24320 D32 -2.98502 0.00001 -0.00457 -0.00170 -0.00627 -2.99130 D33 -2.99013 -0.00006 -0.00568 -0.00151 -0.00719 -2.99732 D34 -0.81947 -0.00002 -0.00515 -0.00262 -0.00776 -0.82723 D35 1.22833 0.00000 -0.00529 -0.00159 -0.00687 1.22146 D36 1.17605 -0.00008 -0.00515 -0.00210 -0.00725 1.16880 D37 -2.93648 -0.00003 -0.00462 -0.00321 -0.00782 -2.94430 D38 -0.88868 -0.00001 -0.00476 -0.00218 -0.00693 -0.89562 D39 1.16472 -0.00028 -0.00931 0.00023 -0.00908 1.15564 D40 -0.91959 -0.00013 -0.00856 -0.00024 -0.00880 -0.92840 D41 -3.01976 -0.00013 -0.00867 0.00028 -0.00839 -3.02815 D42 -3.06815 -0.00013 -0.00818 -0.00036 -0.00854 -3.07668 D43 1.13073 0.00002 -0.00742 -0.00083 -0.00826 1.12247 D44 -0.96944 0.00002 -0.00753 -0.00031 -0.00785 -0.97729 D45 -0.96103 -0.00022 -0.00874 -0.00042 -0.00917 -0.97020 D46 -3.04534 -0.00007 -0.00799 -0.00090 -0.00889 -3.05423 D47 1.13768 -0.00007 -0.00810 -0.00037 -0.00848 1.12920 D48 -3.10231 0.00011 0.00435 -0.00063 0.00372 -3.09859 D49 0.04344 0.00011 0.00346 0.00193 0.00540 0.04884 D50 1.12007 0.00008 0.00375 0.00082 0.00457 1.12464 D51 -2.01736 0.00008 0.00286 0.00339 0.00625 -2.01112 D52 -0.99197 -0.00003 0.00414 -0.00038 0.00376 -0.98821 D53 2.15378 -0.00003 0.00325 0.00219 0.00544 2.15922 D54 1.12575 0.00001 0.00133 -0.00071 0.00062 1.12637 D55 -0.97800 0.00004 0.00131 -0.00014 0.00117 -0.97683 D56 -3.06550 0.00002 0.00138 -0.00073 0.00064 -3.06485 D57 -1.07422 -0.00001 0.00063 0.00055 0.00118 -1.07304 D58 3.10522 0.00002 0.00060 0.00113 0.00173 3.10694 D59 1.01772 -0.00001 0.00067 0.00053 0.00120 1.01892 D60 -3.11983 -0.00001 0.00092 -0.00026 0.00066 -3.11917 D61 1.05960 0.00002 0.00089 0.00032 0.00121 1.06081 D62 -1.02790 -0.00001 0.00096 -0.00027 0.00069 -1.02721 D63 1.93690 0.00006 0.00117 -0.00264 -0.00147 1.93543 D64 -1.23900 0.00009 0.00010 0.00167 0.00177 -1.23723 D65 -2.16257 -0.00008 0.00166 -0.00460 -0.00293 -2.16550 D66 0.94472 -0.00005 0.00059 -0.00028 0.00031 0.94503 D67 -0.10031 -0.00005 0.00135 -0.00395 -0.00260 -0.10290 D68 3.00698 -0.00001 0.00028 0.00037 0.00065 3.00763 D69 -0.00117 0.00004 0.00043 0.00012 0.00055 -0.00061 D70 3.14142 0.00000 -0.00029 0.00095 0.00066 -3.14110 D71 3.13644 0.00004 0.00128 -0.00234 -0.00106 3.13538 D72 -0.00416 -0.00000 0.00056 -0.00151 -0.00095 -0.00511 D73 3.14140 -0.00001 0.00012 -0.00083 -0.00071 3.14070 D74 0.00785 0.00001 0.00002 -0.00043 -0.00041 0.00744 D75 0.00369 -0.00001 -0.00071 0.00157 0.00087 0.00455 D76 -3.12986 0.00001 -0.00080 0.00197 0.00116 -3.12870 D77 -3.13892 -0.00003 -0.00076 0.00123 0.00047 -3.13845 D78 0.00293 -0.00003 -0.00056 0.00084 0.00028 0.00321 D79 0.00170 0.00001 -0.00006 0.00043 0.00037 0.00207 D80 -3.13964 0.00001 0.00014 0.00004 0.00017 -3.13946 D81 -0.00086 0.00001 0.00036 -0.00057 -0.00021 -0.00108 D82 -3.14073 0.00000 0.00015 -0.00046 -0.00031 -3.14103 D83 3.13253 -0.00001 0.00045 -0.00097 -0.00052 3.13201 D84 -0.00733 -0.00001 0.00025 -0.00086 -0.00061 -0.00795 D85 0.00227 -0.00003 -0.00045 -0.00050 -0.00095 0.00132 D86 -3.13278 -0.00002 -0.00045 0.00008 -0.00037 -3.13316 D87 3.13821 -0.00001 -0.00001 -0.00034 -0.00036 3.13785 D88 0.00315 0.00000 -0.00002 0.00024 0.00022 0.00337 D89 -3.03414 -0.00002 0.00127 -0.00354 -0.00227 -3.03641 D90 0.10760 -0.00002 0.00136 -0.00353 -0.00218 0.10543 D91 0.11333 -0.00005 0.00081 -0.00370 -0.00289 0.11044 D92 -3.02810 -0.00004 0.00090 -0.00370 -0.00280 -3.03090 D93 3.14149 0.00001 0.00017 -0.00014 0.00003 3.14152 D94 0.00143 -0.00000 -0.00033 0.00068 0.00035 0.00179 D95 -0.00036 0.00000 -0.00003 0.00025 0.00022 -0.00013 D96 -3.14042 -0.00001 -0.00053 0.00108 0.00055 -3.13987 D97 3.14131 -0.00001 -0.00032 0.00022 -0.00010 3.14121 D98 -0.00183 -0.00000 0.00019 -0.00062 -0.00043 -0.00226 D99 -0.00199 -0.00001 -0.00011 0.00011 -0.00001 -0.00199 D100 3.13806 0.00000 0.00039 -0.00073 -0.00034 3.13773 D101 -3.13627 0.00000 0.00009 -0.00000 0.00008 -3.13619 D102 0.01307 0.00000 0.00008 0.00006 0.00014 0.01320 D103 0.00517 -0.00000 -0.00000 -0.00001 -0.00001 0.00516 D104 -3.12868 -0.00000 -0.00001 0.00005 0.00004 -3.12864 D105 3.13750 -0.00000 -0.00005 -0.00011 -0.00017 3.13733 D106 -0.00206 -0.00000 -0.00005 -0.00013 -0.00018 -0.00223 D107 -0.00394 -0.00000 0.00003 -0.00011 -0.00008 -0.00402 D108 3.13968 -0.00000 0.00004 -0.00012 -0.00008 3.13960 D109 -0.00291 0.00000 -0.00002 0.00012 0.00010 -0.00281 D110 -3.14055 -0.00000 -0.00003 0.00007 0.00004 -3.14051 D111 3.13107 0.00000 -0.00001 0.00006 0.00004 3.13111 D112 -0.00657 0.00000 -0.00003 0.00002 -0.00001 -0.00658 D113 0.00047 0.00000 -0.00004 0.00012 0.00008 0.00054 D114 -3.13966 -0.00000 0.00004 -0.00007 -0.00002 -3.13969 D115 3.14000 0.00000 -0.00004 0.00013 0.00008 3.14008 D116 -0.00013 -0.00000 0.00004 -0.00005 -0.00002 -0.00015 D117 -0.00066 -0.00000 0.00001 -0.00011 -0.00010 -0.00076 D118 -3.14065 -0.00000 -0.00008 0.00001 -0.00007 -3.14072 D119 3.13699 0.00000 0.00003 -0.00007 -0.00004 3.13695 D120 -0.00300 -0.00000 -0.00006 0.00005 -0.00001 -0.00301 D121 0.00187 0.00000 0.00001 -0.00000 0.00001 0.00188 D122 -3.14132 0.00000 0.00011 -0.00012 -0.00002 -3.14134 D123 -3.14118 0.00000 -0.00007 0.00018 0.00011 -3.14107 D124 -0.00119 0.00000 0.00003 0.00006 0.00009 -0.00110 Item Value Threshold Converged? Maximum Force 0.000293 0.000002 NO RMS Force 0.000087 0.000001 NO Maximum Displacement 0.058285 0.000006 NO RMS Displacement 0.010953 0.000004 NO Predicted change in Energy=-1.040688D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754573 -1.709321 2.577785 2 9 0 -3.574312 -1.124159 1.740397 3 9 0 -7.006173 -1.118275 -1.440107 4 8 0 -0.867879 0.273288 -1.256746 5 7 0 -2.122739 2.045238 0.713617 6 7 0 1.547613 -1.020890 0.240197 7 7 0 -1.802297 2.740346 -0.400083 8 7 0 -3.481284 3.763257 0.704071 9 7 0 8.644246 0.962039 -1.673900 10 6 0 -1.559056 -0.215041 -0.134034 11 6 0 -0.888906 -1.565278 0.274253 12 6 0 -1.435936 0.806236 1.021808 13 6 0 -3.035534 -0.462336 -0.472819 14 6 0 -0.811322 -2.528519 -0.913283 15 6 0 0.477462 -1.384357 0.880696 16 6 0 -3.969973 -0.900766 0.466905 17 6 0 -3.512304 -0.259384 -1.770222 18 6 0 2.651648 -0.970720 1.062311 19 6 0 -5.304868 -1.128248 0.174144 20 6 0 -4.843396 -0.473959 -2.115471 21 6 0 -3.123889 2.667004 1.355692 22 6 0 2.407080 -1.312680 2.370185 23 6 0 -5.718727 -0.905307 -1.130800 24 6 0 3.945717 -0.565612 0.494554 25 6 0 -2.648301 3.757806 -0.362731 26 6 0 5.130094 -0.613548 1.246268 27 6 0 4.007817 -0.117447 -0.833479 28 6 0 6.338664 -0.221383 0.694862 29 6 0 5.211337 0.276345 -1.396801 30 6 0 6.386523 0.227613 -0.633621 31 6 0 7.630818 0.632218 -1.207348 32 1 0 -1.530270 -2.005385 1.043849 33 1 0 -0.377584 1.028828 1.179528 34 1 0 -1.860910 0.415543 1.946211 35 1 0 -0.158325 -2.124128 -1.688098 36 1 0 -1.803844 -2.694799 -1.339844 37 1 0 -0.411499 -3.492267 -0.587258 38 1 0 -1.058766 1.229707 -1.319180 39 1 0 -2.805436 0.069444 -2.523535 40 1 0 -5.992672 -1.466883 0.939675 41 1 0 -5.199852 -0.312965 -3.126580 42 1 0 -3.547978 2.296635 2.278622 43 1 0 3.091373 -1.346612 3.205903 44 1 0 -2.654272 4.518758 -1.131158 45 1 0 5.115137 -0.967003 2.271835 46 1 0 3.094344 -0.081488 -1.416310 47 1 0 7.247843 -0.263636 1.284962 48 1 0 5.247610 0.622906 -2.424144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447795 0.000000 3 F 8.759108 4.679029 0.000000 4 O 4.611586 4.273231 6.296723 0.000000 5 N 5.084364 3.634064 6.204375 2.932031 0.000000 6 N 2.562649 5.338106 8.717807 3.122553 4.805907 7 N 5.933366 4.759842 6.561321 2.773695 1.351365 8 N 7.169547 4.996945 6.391533 4.780645 2.190280 9 N 9.352001 12.857014 15.789806 9.546147 11.081584 10 C 3.865193 2.898490 5.673865 1.405942 2.478933 11 C 2.833378 3.091208 6.368657 2.392640 3.840730 12 C 3.680683 2.969082 6.386885 2.408014 1.449760 13 C 5.022556 2.372049 4.139067 2.419590 2.920403 14 C 3.912885 4.080240 6.375148 2.823347 5.028506 15 C 1.750001 4.150141 7.839753 3.020992 4.307097 16 C 5.237454 1.352123 3.592006 3.737963 3.485984 17 C 6.262087 3.616093 3.613003 2.745975 3.662189 18 C 2.537930 6.264657 9.977844 4.394617 5.657947 19 C 6.544614 2.334094 2.345280 4.868123 4.526366 20 C 7.408781 4.111089 2.355603 4.135277 4.663911 21 C 5.973960 3.837160 6.100570 4.200510 1.342071 22 C 1.712074 6.017410 10.157039 5.137634 5.876996 23 C 7.503577 3.590290 1.341098 4.993563 5.003871 24 C 3.978860 7.642967 11.135181 5.190522 6.609893 25 C 7.079242 5.395760 6.627816 4.013854 2.089887 26 C 4.703067 8.733359 12.440270 6.559515 7.743154 27 C 4.975378 8.070130 11.075993 4.909607 6.682397 28 C 6.077946 10.008759 13.544268 7.482496 8.759752 29 C 6.293087 9.433507 12.296926 6.080830 7.833997 30 C 6.766366 10.328673 13.484293 7.281259 8.804905 31 C 8.191018 11.718745 14.743130 8.506416 10.040846 32 H 2.767874 2.332348 6.078035 3.305125 4.107020 33 H 3.276334 3.894739 7.443838 2.597433 2.072613 34 H 3.428511 2.312745 6.347714 3.356379 2.060036 35 H 4.382146 4.942012 6.925768 2.537151 5.197188 36 H 4.781682 3.884502 5.436884 3.113275 5.175553 37 H 3.815248 4.585772 7.060660 3.851741 5.940082 38 H 5.206959 4.607567 6.395255 0.977278 2.435034 39 H 6.470018 4.494104 4.497853 2.323883 3.853439 40 H 6.947481 2.570424 2.609995 5.840887 5.230915 41 H 8.363299 5.194986 2.599137 4.754572 5.456817 42 H 5.886351 3.462978 6.119614 4.876032 2.131607 43 H 2.446778 6.828510 11.117462 6.181827 6.700977 44 H 8.010334 6.398032 7.128158 4.607709 3.131138 45 H 4.433865 8.707104 12.677837 7.055898 7.993027 46 H 4.906849 7.451372 10.153617 3.981274 6.023081 47 H 6.776721 10.865862 14.537310 8.521356 9.667737 48 H 7.116597 9.910698 12.415926 6.235724 8.135761 6 7 8 9 10 6 N 0.000000 7 N 5.077278 0.000000 8 N 6.956511 2.254883 0.000000 9 N 7.613014 10.673109 12.670045 0.000000 10 C 3.231227 2.977291 4.497136 10.385763 0.000000 11 C 2.496826 4.452798 5.941249 10.053040 1.561710 12 C 3.584811 2.428328 3.609484 10.435573 1.547299 13 C 4.671789 3.432687 4.409013 11.827456 1.534901 14 C 3.027876 5.385754 7.023601 10.107932 2.553139 15 C 1.299065 4.883736 6.496214 8.872873 2.558199 16 C 5.523548 4.325297 4.695548 12.929486 2.577571 17 C 5.497675 3.714806 4.722788 12.218136 2.548384 18 C 1.377419 5.978983 7.755755 6.865394 4.442107 19 C 6.853640 5.250120 5.247199 14.225412 3.867820 20 C 6.833249 4.745797 5.268696 13.571055 3.844480 21 C 6.055396 2.198802 1.324429 12.270873 3.601967 22 C 2.315313 6.466859 7.950717 7.773751 4.817276 23 C 7.395450 5.400292 5.492576 14.494031 4.332768 24 C 2.454156 6.690995 8.599032 5.395561 5.551626 25 C 6.387891 1.323760 1.353498 11.707138 4.125805 26 C 3.743297 7.875095 9.675031 4.833127 6.841692 27 C 2.832242 6.489395 8.573830 4.834053 5.611490 28 C 4.878535 8.731896 10.597586 3.511015 7.941101 29 C 4.217281 7.500388 9.598640 3.511669 6.904655 30 C 5.073201 8.568848 10.567110 2.592079 7.973566 31 C 6.467885 9.699461 11.701954 1.163396 9.291050 32 H 3.329932 4.967988 6.099109 10.941322 2.143261 33 H 2.964805 2.730252 4.163666 9.462554 2.160677 34 H 4.073310 3.303520 3.921187 11.124845 2.194577 35 H 2.801013 5.293839 7.171180 9.327908 2.832274 36 H 4.065804 5.515792 6.978386 11.074595 2.768231 37 H 3.260445 6.388648 7.983341 10.150278 3.501787 38 H 3.780219 1.918231 4.047346 9.713182 1.934466 39 H 5.270301 3.556551 4.951612 11.515808 2.710002 40 H 7.585781 6.087279 5.806628 15.065517 4.730424 41 H 7.573944 5.319762 5.851747 13.978374 4.713844 42 H 6.412971 3.227962 2.152821 12.886190 4.010640 43 H 3.359271 7.324914 8.693086 7.744465 5.836275 44 H 7.086900 2.103112 2.150069 11.857542 4.960102 45 H 4.105812 8.290627 9.936383 5.634238 7.134319 46 H 2.453338 5.742174 7.906767 5.653026 4.828685 47 H 5.844450 9.683405 11.474645 3.493864 8.920615 48 H 4.846726 7.634236 9.789848 3.494999 7.230315 11 12 13 14 15 11 C 0.000000 12 C 2.546008 0.000000 13 C 2.526383 2.530197 0.000000 14 C 1.531044 3.905805 3.067612 0.000000 15 C 1.505811 2.911993 3.875986 2.487656 0.000000 16 C 3.157795 3.105337 1.395879 3.812031 4.492746 17 C 3.573158 3.638995 1.397052 3.630237 4.920484 18 C 3.675603 4.457304 5.912624 4.280405 2.220622 19 C 4.438664 4.407879 2.451913 4.830654 5.830966 20 C 4.747604 4.805434 2.442704 4.682317 6.173927 21 C 4.906818 2.534387 3.625469 6.122881 5.441404 22 C 3.914110 4.590936 6.199016 4.755790 2.438675 23 C 5.073155 5.089734 2.797979 5.173466 6.532103 24 C 4.941806 5.578724 7.048713 5.335207 3.584444 25 C 5.642379 3.478296 4.239300 6.572327 6.144782 26 C 6.170815 6.721526 8.345993 6.605391 4.730197 27 C 5.225053 5.824924 7.061007 5.389224 4.123937 28 C 7.363473 7.849033 9.449716 7.683183 5.978355 29 C 6.587637 7.093427 8.331283 6.661342 5.509491 30 C 7.547885 8.016616 9.448654 7.712552 6.309406 31 C 8.922433 9.338386 10.747495 9.019227 7.719909 32 H 1.094221 2.813289 2.635735 2.149633 2.107910 33 H 2.794701 1.092946 3.466773 4.150024 2.577570 34 H 2.768372 1.089846 2.828801 4.236254 3.137348 35 H 2.167230 4.190813 3.537908 1.090997 2.747760 36 H 2.172151 4.239104 2.693081 1.093025 3.442734 37 H 2.164118 4.702733 4.009880 1.093143 2.718166 38 H 3.221773 2.408695 2.736229 3.788172 3.746036 39 H 3.764707 3.871414 2.131002 3.649495 4.947701 40 H 5.147902 5.092902 3.427669 5.604187 6.470929 41 H 5.631892 5.712162 3.427686 5.391341 7.031219 42 H 5.099267 2.874298 3.930006 6.399973 5.630992 43 H 4.948232 5.468231 7.200967 5.796173 3.498648 44 H 6.489005 4.461213 5.038856 7.287527 6.978688 45 H 6.355848 6.900979 8.615176 6.906970 4.859782 46 H 4.574486 5.220720 6.213746 4.636294 3.717765 47 H 8.301957 8.753394 10.434420 8.655179 6.874409 48 H 7.051689 7.521834 8.578805 6.994628 6.140470 16 17 18 19 20 16 C 0.000000 17 C 2.371828 0.000000 18 C 6.648705 6.820817 0.000000 19 C 1.385425 2.783661 8.007485 0.000000 20 C 2.759293 1.391777 8.156025 2.425570 0.000000 21 C 3.772902 4.299529 6.831979 4.533946 4.987116 22 C 6.667755 7.300103 1.373785 8.020646 8.567027 23 C 2.368717 2.386290 8.653161 1.387033 1.386306 24 C 7.922831 7.800325 1.470060 9.273217 9.168922 25 C 4.912984 4.343425 7.244251 5.587406 5.079209 26 C 9.137895 9.160550 2.510798 10.502514 10.525743 27 C 8.120944 7.579568 2.482194 9.421419 8.950674 28 C 10.333515 10.154785 3.780293 11.690398 11.532573 29 C 9.442217 8.748049 3.762235 10.725266 10.108268 30 C 10.475754 9.975761 4.273345 11.797435 11.348972 31 C 11.820808 11.192897 5.702007 13.127823 12.556047 32 H 2.739562 3.859530 4.308052 3.971568 4.827356 33 H 4.139617 4.492993 3.631553 5.471919 5.749683 34 H 2.892951 4.122439 4.802727 4.169456 5.117000 35 H 4.546352 3.838384 4.097688 5.562970 4.985539 36 H 3.342905 3.005879 5.347355 4.123520 3.843514 37 H 4.526574 4.633134 4.296760 5.487567 5.575602 38 H 4.025437 2.905285 4.927530 5.081275 4.226106 39 H 3.352638 1.084098 6.612110 3.867699 2.148274 40 H 2.152977 3.867017 8.659416 1.083414 3.411841 41 H 3.843338 2.165732 8.923312 3.401542 1.084122 42 H 3.699159 4.788282 7.112692 4.386949 5.353723 43 H 7.587061 8.339810 2.220279 8.929508 9.593701 44 H 5.801390 4.896454 7.943454 6.373237 5.539707 45 H 9.262904 9.553622 2.744402 10.630279 10.893297 46 H 7.356786 6.618512 2.670257 8.612318 7.978131 47 H 11.265636 11.185479 4.655593 12.631391 12.562055 48 H 9.779753 8.828484 4.629690 11.007835 10.155135 21 22 23 24 25 21 C 0.000000 22 C 6.889027 0.000000 23 C 5.067271 8.857290 0.000000 24 C 7.821170 2.538407 9.806052 0.000000 25 C 2.090218 7.663911 5.635784 7.931454 0.000000 26 C 8.882692 3.027669 11.110017 1.403609 9.066479 27 C 7.962843 3.775501 9.762929 1.402990 7.716417 28 C 9.915613 4.410782 12.213987 2.425863 9.885241 29 C 9.097662 4.957726 10.996970 2.426501 8.658163 30 C 10.017781 5.218364 12.168310 2.803483 9.703798 31 C 11.241585 6.623353 13.438013 4.232166 10.776964 32 H 4.946522 4.212093 4.845868 5.688682 6.036789 33 H 3.202631 3.828142 6.132397 4.658580 3.870664 34 H 2.648189 4.624094 5.108365 6.065220 4.137864 35 H 6.404231 4.869231 5.719631 4.902662 6.523321 36 H 6.144702 5.779831 4.309558 6.399680 6.580575 37 H 7.004908 4.630491 5.929121 5.359194 7.590603 38 H 3.672260 5.664559 5.129231 5.617620 3.135714 39 H 4.679437 7.282107 3.372997 7.422279 4.277590 40 H 5.048961 8.522087 2.162703 9.989094 6.338647 41 H 5.768934 9.438181 2.145516 9.839607 5.542603 42 H 1.081122 6.964068 5.156428 8.217714 3.149791 43 H 7.626393 1.080663 9.829527 2.948097 8.469597 44 H 3.135914 8.478346 6.229877 8.488440 1.081464 45 H 9.051347 2.731802 11.355807 2.165038 9.462332 46 H 7.341977 4.040508 8.856095 2.147233 6.987717 47 H 10.778055 5.070621 13.205286 3.408808 10.808356 48 H 9.409967 5.899211 11.147588 3.409735 8.741992 26 27 28 29 30 26 C 0.000000 27 C 2.414740 0.000000 28 C 1.385094 2.789172 0.000000 29 C 2.790040 1.385952 2.427685 0.000000 30 C 2.412498 2.411898 1.403123 1.402099 0.000000 31 C 3.718303 3.718590 2.452895 2.452840 1.428683 32 H 6.807248 6.144842 8.076174 7.524117 8.394987 33 H 5.747727 4.959626 6.848790 6.199979 7.048589 34 H 7.100921 6.515575 8.318929 7.823796 8.643553 35 H 6.233757 4.702539 7.177033 5.889006 7.034035 36 H 7.687592 6.377661 8.749758 7.618642 8.724756 37 H 6.508309 5.566003 7.609679 6.817190 7.749372 38 H 6.948460 5.265073 7.802820 6.342643 7.543641 39 H 8.811953 7.022224 9.698311 8.098209 9.385570 40 H 11.159664 10.245723 12.396494 11.577037 12.593294 41 H 11.221405 9.490927 12.155211 10.570349 11.863859 42 H 9.211072 8.520739 10.324457 9.711638 10.557287 43 H 2.921290 4.320570 4.256333 5.321007 5.298881 44 H 9.622321 8.121973 10.328417 8.940718 10.019852 45 H 1.084870 3.404538 2.130684 3.874798 3.388983 46 H 3.393624 1.084166 3.873271 2.147110 3.398027 47 H 2.146811 3.873878 1.084716 3.410394 2.159666 48 H 3.874861 2.148353 3.410487 1.084829 2.158554 31 32 33 34 35 31 C 0.000000 32 H 9.795425 0.000000 33 H 8.365941 3.248621 0.000000 34 H 10.004238 2.604702 1.778813 0.000000 35 H 8.276430 3.059390 4.267608 4.749413 0.000000 36 H 10.004971 2.496423 4.716657 4.525002 1.776142 37 H 9.059511 2.474465 4.854171 4.877524 1.774190 38 H 8.710819 4.033862 2.597673 3.459635 3.492149 39 H 10.533967 4.319397 4.530735 4.581543 3.537924 40 H 13.950462 4.495983 6.149415 4.650601 6.432478 41 H 13.007802 5.807116 6.602820 6.116573 5.546759 42 H 11.827414 4.909500 3.587024 2.548568 6.838696 43 H 6.633182 5.144710 4.667180 5.405286 5.925901 44 H 10.995184 6.968391 4.764681 5.189990 7.118136 45 H 4.581579 6.837224 5.945289 7.119179 6.695477 46 H 4.597024 5.580396 4.474982 6.009005 3.850468 47 H 2.675973 8.952491 7.734903 9.157943 8.194622 48 H 2.675885 8.054473 6.692834 8.347099 6.108362 36 37 38 39 40 36 H 0.000000 37 H 1.772278 0.000000 38 H 3.994661 4.822002 0.000000 39 H 3.169440 4.708066 2.418168 0.000000 40 H 4.924456 6.130514 6.059493 4.951019 0.000000 41 H 4.516462 6.283665 4.774424 2.498625 4.300526 42 H 6.407005 7.180679 4.503187 5.345321 4.683308 43 H 6.815025 5.591244 6.658637 8.342903 9.363232 44 H 7.266511 8.336809 3.660444 4.664543 7.159690 45 H 7.993861 6.715287 7.472484 9.316935 11.198569 46 H 5.552251 4.961016 4.356259 6.004677 9.489144 47 H 9.733098 8.520257 8.832405 10.755650 13.299559 48 H 7.868028 7.234245 6.431137 8.072654 11.917484 41 42 43 44 45 41 H 0.000000 42 H 6.225344 0.000000 43 H 10.483948 7.629815 0.000000 44 H 5.814399 4.166910 9.285746 0.000000 45 H 11.660603 9.257480 2.261019 10.101369 0.000000 46 H 8.471853 7.964197 4.792222 7.368186 4.297692 47 H 13.206409 11.139663 4.705220 11.258810 2.452973 48 H 10.512788 10.113344 6.342380 8.904449 4.959595 46 47 48 46 H 0.000000 47 H 4.957983 0.000000 48 H 2.479607 4.306316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2737705 0.0625036 0.0595195 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1029999601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.001006 -0.000056 -0.000965 Rot= 1.000000 -0.000091 -0.000011 -0.000045 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42232512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3042. Iteration 1 A*A^-1 deviation from orthogonality is 5.11D-15 for 3548 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3042. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3548 235. Error on total polarization charges = 0.01052 SCF Done: E(RAPF) = -1794.20956385 A.U. after 9 cycles NFock= 9 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 0.000027943 -0.000011911 -0.000081260 2 9 -0.000025037 -0.000014725 -0.000002359 3 9 0.000019734 0.000019313 0.000010781 4 8 0.000059348 0.000080016 -0.000010694 5 7 -0.000026856 -0.000006025 0.000126209 6 7 -0.000054623 -0.000067109 0.000026321 7 7 -0.000304825 0.000029105 -0.000139122 8 7 0.000276169 -0.000175904 -0.000050338 9 7 0.000003827 0.000003018 -0.000022796 10 6 -0.000035523 0.000087698 0.000022374 11 6 0.000003096 -0.000117202 0.000039520 12 6 0.000109247 0.000037252 0.000116298 13 6 -0.000040546 0.000021738 -0.000034229 14 6 -0.000010405 -0.000103609 -0.000067350 15 6 -0.000103667 0.000100125 0.000070486 16 6 -0.000071981 -0.000030661 0.000045168 17 6 -0.000039105 0.000040264 -0.000035354 18 6 -0.000016123 -0.000019074 0.000089544 19 6 0.000078228 0.000013354 0.000080015 20 6 -0.000007709 -0.000004113 0.000001536 21 6 -0.000153282 -0.000256194 0.000290685 22 6 0.000078194 0.000026365 0.000000301 23 6 -0.000018427 -0.000016276 -0.000066940 24 6 0.000055350 -0.000045509 0.000078040 25 6 0.000158284 0.000347809 -0.000258896 26 6 0.000076341 0.000016890 0.000043462 27 6 0.000053621 0.000067631 -0.000217314 28 6 -0.000035131 -0.000057089 0.000127336 29 6 -0.000069045 -0.000003718 -0.000026076 30 6 -0.000005159 0.000025320 -0.000101813 31 6 -0.000058439 -0.000012608 0.000060291 32 1 0.000044603 0.000000604 -0.000019420 33 1 -0.000004220 0.000021072 0.000034689 34 1 -0.000006503 0.000005192 -0.000047911 35 1 -0.000000670 -0.000006837 -0.000001892 36 1 0.000046856 -0.000017424 0.000001373 37 1 -0.000011450 0.000010360 -0.000018983 38 1 -0.000036521 0.000027184 -0.000052150 39 1 -0.000006611 0.000021648 0.000009409 40 1 -0.000016252 -0.000008851 0.000008805 41 1 -0.000010021 0.000006039 -0.000023184 42 1 -0.000006859 -0.000044641 0.000015314 43 1 0.000041137 -0.000018351 0.000009347 44 1 0.000012034 0.000010553 -0.000040102 45 1 0.000007389 0.000007759 0.000011282 46 1 0.000044840 0.000012406 0.000003630 47 1 0.000000167 -0.000013083 0.000033368 48 1 -0.000021419 0.000012196 -0.000037401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347809 RMS 0.000080900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336348 RMS 0.000060542 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.71D-06 DEPred=-1.04D-05 R= 7.40D-01 TightC=F SS= 1.41D+00 RLast= 3.90D-02 DXNew= 4.2426D-01 1.1714D-01 Trust test= 7.40D-01 RLast= 3.90D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00314 0.00365 0.00628 0.00695 0.00780 Eigenvalues --- 0.00968 0.01143 0.01277 0.01478 0.01663 Eigenvalues --- 0.01692 0.01693 0.01707 0.01781 0.01784 Eigenvalues --- 0.01967 0.02061 0.02065 0.02128 0.02135 Eigenvalues --- 0.02159 0.02170 0.02171 0.02172 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02262 0.02273 0.02344 0.02472 0.02508 Eigenvalues --- 0.02554 0.02712 0.02993 0.03840 0.04782 Eigenvalues --- 0.04927 0.05142 0.05511 0.05595 0.05666 Eigenvalues --- 0.05819 0.06601 0.07564 0.09276 0.12789 Eigenvalues --- 0.14302 0.15959 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.16052 0.16157 0.16839 Eigenvalues --- 0.17131 0.18757 0.18894 0.21863 0.22264 Eigenvalues --- 0.22526 0.22913 0.23304 0.23579 0.23749 Eigenvalues --- 0.24134 0.24515 0.24669 0.24898 0.24983 Eigenvalues --- 0.24997 0.25000 0.25000 0.25102 0.25542 Eigenvalues --- 0.26063 0.27436 0.29021 0.29148 0.29294 Eigenvalues --- 0.30646 0.31662 0.32974 0.33160 0.34421 Eigenvalues --- 0.34443 0.34508 0.34536 0.34786 0.34949 Eigenvalues --- 0.35308 0.35397 0.35403 0.35477 0.35486 Eigenvalues --- 0.35526 0.35606 0.35771 0.35827 0.35916 Eigenvalues --- 0.36178 0.39587 0.41027 0.41572 0.42285 Eigenvalues --- 0.42811 0.42941 0.44367 0.45251 0.46038 Eigenvalues --- 0.46391 0.46618 0.47303 0.47364 0.47532 Eigenvalues --- 0.47814 0.48014 0.48407 0.49377 0.51888 Eigenvalues --- 0.52851 0.52953 0.55320 0.56498 0.60323 Eigenvalues --- 0.62071 0.64730 1.25704 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.60741349D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14110 0.20687 -0.05714 -0.17038 -0.04846 RFO-DIIS coefs: -0.07199 Iteration 1 RMS(Cart)= 0.00608482 RMS(Int)= 0.00000827 Iteration 2 RMS(Cart)= 0.00001295 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30702 -0.00001 -0.00073 0.00033 -0.00040 3.30663 R2 3.23535 0.00003 -0.00034 0.00041 0.00007 3.23542 R3 2.55514 -0.00001 -0.00041 0.00030 -0.00011 2.55503 R4 2.53431 -0.00002 0.00055 -0.00043 0.00011 2.53442 R5 2.65685 0.00010 0.00033 -0.00004 0.00028 2.65713 R6 1.84679 0.00004 0.00007 0.00003 0.00009 1.84688 R7 2.55371 0.00027 -0.00030 0.00059 0.00029 2.55400 R8 2.73965 -0.00004 0.00036 -0.00021 0.00015 2.73980 R9 2.53615 -0.00010 -0.00019 -0.00003 -0.00022 2.53593 R10 2.45488 0.00000 0.00038 -0.00031 0.00007 2.45495 R11 2.60294 0.00011 -0.00018 0.00016 -0.00002 2.60292 R12 2.50154 -0.00009 0.00006 -0.00013 -0.00007 2.50147 R13 2.50281 0.00014 0.00013 0.00006 0.00019 2.50300 R14 2.55774 0.00010 -0.00008 0.00006 -0.00002 2.55772 R15 2.19850 0.00001 0.00003 -0.00007 -0.00004 2.19846 R16 2.95120 0.00023 -0.00113 0.00132 0.00019 2.95140 R17 2.92397 -0.00001 -0.00033 0.00020 -0.00012 2.92385 R18 2.90054 0.00013 -0.00023 0.00022 -0.00001 2.90053 R19 2.89325 0.00014 -0.00019 0.00033 0.00013 2.89339 R20 2.84557 0.00007 -0.00010 0.00023 0.00013 2.84570 R21 2.06778 -0.00004 0.00010 -0.00008 0.00002 2.06780 R22 2.06537 0.00000 0.00004 -0.00002 0.00002 2.06539 R23 2.05951 -0.00004 0.00003 0.00001 0.00004 2.05955 R24 2.63783 0.00009 0.00016 -0.00003 0.00014 2.63796 R25 2.64005 0.00006 -0.00023 0.00012 -0.00012 2.63993 R26 2.06169 -0.00000 0.00006 -0.00011 -0.00005 2.06164 R27 2.06552 -0.00004 0.00002 -0.00002 -0.00001 2.06551 R28 2.06574 -0.00002 0.00004 -0.00004 0.00000 2.06575 R29 2.61807 -0.00005 0.00016 -0.00018 -0.00002 2.61806 R30 2.63008 0.00001 0.00017 -0.00007 0.00010 2.63018 R31 2.04865 -0.00000 -0.00001 0.00001 0.00001 2.04865 R32 2.59608 -0.00006 0.00019 -0.00019 0.00001 2.59608 R33 2.77801 0.00006 -0.00014 0.00019 0.00006 2.77807 R34 2.62111 0.00007 -0.00021 0.00023 0.00002 2.62113 R35 2.04736 0.00002 -0.00004 0.00004 0.00000 2.04736 R36 2.61974 -0.00000 -0.00016 0.00007 -0.00010 2.61964 R37 2.04869 0.00003 -0.00009 0.00008 -0.00001 2.04869 R38 2.04302 0.00003 -0.00006 0.00013 0.00007 2.04310 R39 2.04216 0.00004 -0.00007 0.00009 0.00002 2.04217 R40 2.65244 0.00004 0.00007 -0.00008 -0.00000 2.65243 R41 2.65127 0.00020 -0.00036 0.00040 0.00004 2.65130 R42 2.04367 0.00004 -0.00007 0.00015 0.00008 2.04375 R43 2.61745 -0.00010 0.00013 -0.00022 -0.00009 2.61736 R44 2.05011 0.00001 -0.00006 0.00011 0.00006 2.05016 R45 2.61907 -0.00009 0.00021 -0.00021 -0.00000 2.61907 R46 2.04878 -0.00004 0.00007 -0.00009 -0.00001 2.04876 R47 2.65152 0.00014 -0.00019 0.00024 0.00005 2.65157 R48 2.04982 0.00002 -0.00006 0.00008 0.00003 2.04984 R49 2.64958 0.00004 -0.00005 0.00002 -0.00003 2.64955 R50 2.05003 0.00004 -0.00010 0.00014 0.00003 2.05006 R51 2.69982 -0.00007 0.00007 -0.00004 0.00003 2.69985 A1 1.56303 0.00009 0.00001 0.00022 0.00024 1.56326 A2 1.87016 0.00005 -0.00088 0.00085 -0.00004 1.87012 A3 2.09724 0.00003 0.00004 0.00017 0.00021 2.09745 A4 1.91014 0.00004 0.00016 -0.00014 0.00002 1.91015 A5 2.27526 -0.00008 -0.00020 -0.00001 -0.00022 2.27505 A6 1.95649 0.00005 -0.00044 0.00053 0.00009 1.95658 A7 1.79318 0.00016 -0.00077 0.00125 0.00048 1.79366 A8 1.79095 0.00034 -0.00119 0.00200 0.00081 1.79176 A9 1.87351 0.00006 -0.00067 0.00089 0.00022 1.87374 A10 1.90514 -0.00003 -0.00046 0.00012 -0.00034 1.90480 A11 1.93115 -0.00002 0.00027 -0.00019 0.00008 1.93123 A12 1.91901 -0.00004 0.00001 0.00017 0.00018 1.91919 A13 1.90836 0.00002 0.00061 -0.00052 0.00009 1.90845 A14 1.92598 0.00001 0.00022 -0.00044 -0.00022 1.92576 A15 1.94219 0.00009 0.00020 0.00005 0.00024 1.94243 A16 1.97228 -0.00002 -0.00037 0.00050 0.00013 1.97241 A17 1.85470 -0.00002 0.00023 -0.00017 0.00006 1.85476 A18 1.91983 -0.00002 -0.00001 0.00023 0.00022 1.92004 A19 1.89883 -0.00001 -0.00011 -0.00010 -0.00021 1.89862 A20 1.87227 -0.00001 0.00008 -0.00058 -0.00050 1.87177 A21 1.94721 -0.00008 -0.00028 0.00013 -0.00015 1.94707 A22 1.89163 0.00002 0.00013 -0.00005 0.00008 1.89171 A23 1.87754 0.00001 -0.00011 0.00003 -0.00008 1.87745 A24 1.89576 0.00003 0.00025 -0.00018 0.00007 1.89583 A25 1.94547 0.00003 0.00022 -0.00017 0.00005 1.94552 A26 1.90520 -0.00001 -0.00022 0.00025 0.00003 1.90523 A27 2.14833 0.00000 -0.00027 -0.00006 -0.00033 2.14800 A28 2.10581 0.00001 0.00018 0.00004 0.00022 2.10602 A29 2.02903 -0.00001 0.00010 0.00002 0.00012 2.02915 A30 1.92621 0.00000 0.00053 -0.00055 -0.00002 1.92619 A31 1.93092 0.00004 -0.00006 0.00014 0.00008 1.93101 A32 1.91970 0.00001 -0.00008 0.00014 0.00006 1.91976 A33 1.89941 -0.00001 -0.00016 0.00013 -0.00004 1.89937 A34 1.89619 -0.00001 -0.00020 0.00016 -0.00004 1.89615 A35 1.89062 -0.00002 -0.00005 0.00000 -0.00005 1.89057 A36 1.98193 -0.00009 0.00034 -0.00048 -0.00015 1.98178 A37 2.10823 0.00004 -0.00036 0.00039 0.00003 2.10826 A38 2.19266 0.00005 0.00004 0.00005 0.00009 2.19275 A39 2.08296 0.00004 0.00003 -0.00003 -0.00000 2.08296 A40 2.04188 -0.00003 0.00011 0.00002 0.00013 2.04200 A41 2.15835 -0.00000 -0.00014 0.00002 -0.00013 2.15822 A42 2.13455 0.00001 0.00001 -0.00005 -0.00004 2.13451 A43 2.05653 -0.00001 0.00055 -0.00044 0.00011 2.05664 A44 2.09208 -0.00000 -0.00056 0.00049 -0.00007 2.09200 A45 2.00034 0.00001 0.00010 -0.00006 0.00004 2.00039 A46 2.07727 0.00008 -0.00009 0.00015 0.00007 2.07733 A47 2.20557 -0.00009 -0.00002 -0.00009 -0.00011 2.20546 A48 2.04869 0.00001 -0.00008 0.00007 -0.00000 2.04869 A49 2.11029 0.00000 -0.00011 0.00011 -0.00000 2.11029 A50 2.12420 -0.00001 0.00018 -0.00018 0.00000 2.12421 A51 2.06651 -0.00001 -0.00015 0.00009 -0.00006 2.06645 A52 2.12107 0.00001 -0.00021 0.00017 -0.00004 2.12103 A53 2.09560 0.00001 0.00035 -0.00026 0.00010 2.09570 A54 1.92771 -0.00024 0.00062 -0.00111 -0.00050 1.92722 A55 2.14400 0.00009 -0.00006 0.00031 0.00025 2.14425 A56 2.21145 0.00015 -0.00056 0.00080 0.00024 2.21168 A57 1.92297 -0.00006 -0.00002 -0.00021 -0.00023 1.92274 A58 2.10614 0.00005 -0.00028 0.00043 0.00014 2.10628 A59 2.25405 0.00001 0.00031 -0.00021 0.00009 2.25415 A60 2.06906 -0.00001 -0.00015 0.00005 -0.00010 2.06896 A61 2.08489 -0.00001 -0.00010 0.00010 -0.00001 2.08488 A62 2.12923 0.00002 0.00025 -0.00015 0.00011 2.12934 A63 2.12532 -0.00011 0.00025 -0.00029 -0.00004 2.12528 A64 2.08584 0.00007 -0.00001 0.00007 0.00006 2.08590 A65 2.07203 0.00004 -0.00023 0.00021 -0.00002 2.07201 A66 2.00276 -0.00030 0.00118 -0.00199 -0.00081 2.00195 A67 2.12269 0.00012 -0.00053 0.00088 0.00035 2.12303 A68 2.15772 0.00018 -0.00065 0.00111 0.00047 2.15819 A69 2.10993 -0.00003 0.00013 -0.00013 -0.00000 2.10993 A70 2.10108 0.00002 0.00006 -0.00001 0.00005 2.10112 A71 2.07215 0.00000 -0.00019 0.00014 -0.00004 2.07211 A72 2.11056 -0.00001 0.00019 -0.00019 0.00000 2.11056 A73 2.07392 0.00003 0.00019 -0.00012 0.00007 2.07399 A74 2.09870 -0.00002 -0.00038 0.00031 -0.00007 2.09863 A75 2.09126 -0.00002 0.00002 0.00003 0.00005 2.09131 A76 2.09873 -0.00002 -0.00008 0.00003 -0.00006 2.09867 A77 2.09318 0.00004 0.00006 -0.00005 0.00001 2.09319 A78 2.09062 -0.00005 -0.00001 0.00002 0.00002 2.09063 A79 2.09985 0.00000 -0.00008 0.00003 -0.00005 2.09980 A80 2.09272 0.00005 0.00009 -0.00005 0.00004 2.09275 A81 2.09196 0.00007 -0.00010 0.00005 -0.00005 2.09191 A82 2.09503 -0.00003 0.00014 -0.00010 0.00004 2.09506 A83 2.09620 -0.00003 -0.00004 0.00005 0.00001 2.09621 A84 3.14111 0.00004 0.00001 0.00142 0.00143 3.14253 A85 3.14106 0.00001 -0.00003 0.00051 0.00048 3.14154 D1 0.00624 0.00002 -0.00003 0.00078 0.00075 0.00699 D2 3.12029 -0.00002 0.00065 -0.00095 -0.00030 3.12000 D3 -0.00402 -0.00001 -0.00022 -0.00025 -0.00047 -0.00449 D4 3.13115 0.00001 -0.00024 0.00044 0.00021 3.13136 D5 -2.79790 -0.00000 -0.00165 -0.00146 -0.00311 -2.80101 D6 -0.71854 -0.00004 -0.00228 -0.00067 -0.00295 -0.72149 D7 1.40417 -0.00006 -0.00214 -0.00126 -0.00340 1.40077 D8 3.10741 0.00009 0.00033 0.00232 0.00265 3.11006 D9 -0.00220 0.00010 0.00037 0.00190 0.00226 0.00006 D10 -0.98885 0.00004 0.00336 0.00058 0.00393 -0.98492 D11 1.09762 0.00004 0.00357 0.00041 0.00398 1.10160 D12 -3.12769 0.00004 0.00332 0.00069 0.00401 -3.12368 D13 2.11315 0.00003 0.00332 0.00111 0.00442 2.11757 D14 -2.08356 0.00003 0.00353 0.00093 0.00447 -2.07909 D15 -0.02568 0.00003 0.00328 0.00122 0.00450 -0.02118 D16 -0.00304 -0.00009 -0.00034 -0.00168 -0.00203 -0.00507 D17 -3.13743 -0.00003 -0.00019 -0.00074 -0.00093 -3.13836 D18 -3.10834 -0.00008 -0.00030 -0.00217 -0.00248 -3.11082 D19 0.04046 -0.00002 -0.00015 -0.00123 -0.00138 0.03907 D20 -0.00658 -0.00001 0.00028 -0.00108 -0.00080 -0.00739 D21 -3.11907 0.00002 -0.00043 0.00074 0.00030 -3.11876 D22 0.00344 0.00000 -0.00047 0.00090 0.00044 0.00388 D23 -3.13349 -0.00000 -0.00014 0.00011 -0.00003 -3.13352 D24 0.00686 -0.00008 -0.00028 -0.00157 -0.00185 0.00502 D25 -3.14067 -0.00002 -0.00012 -0.00025 -0.00037 -3.14104 D26 0.00671 0.00005 0.00015 0.00068 0.00083 0.00754 D27 3.14075 -0.00002 -0.00000 -0.00031 -0.00032 3.14044 D28 -0.00864 0.00002 0.00009 0.00060 0.00069 -0.00795 D29 3.13903 -0.00004 -0.00008 -0.00074 -0.00082 3.13821 D30 -0.92688 -0.00000 0.00381 -0.00000 0.00381 -0.92308 D31 1.24320 0.00002 0.00365 0.00073 0.00438 1.24758 D32 -2.99130 -0.00002 0.00369 0.00019 0.00388 -2.98741 D33 -2.99732 0.00002 0.00475 -0.00077 0.00398 -2.99333 D34 -0.82723 0.00005 0.00459 -0.00004 0.00455 -0.82267 D35 1.22146 0.00001 0.00463 -0.00058 0.00406 1.22552 D36 1.16880 0.00003 0.00409 -0.00000 0.00408 1.17288 D37 -2.94430 0.00005 0.00393 0.00073 0.00466 -2.93964 D38 -0.89562 0.00001 0.00397 0.00019 0.00416 -0.89145 D39 1.15564 -0.00001 0.00076 -0.00033 0.00042 1.15606 D40 -0.92840 -0.00000 0.00061 -0.00024 0.00037 -0.92803 D41 -3.02815 -0.00003 0.00058 -0.00033 0.00025 -3.02790 D42 -3.07668 0.00002 -0.00032 0.00092 0.00060 -3.07608 D43 1.12247 0.00003 -0.00047 0.00102 0.00055 1.12302 D44 -0.97729 0.00000 -0.00050 0.00093 0.00043 -0.97686 D45 -0.97020 0.00003 0.00058 0.00010 0.00068 -0.96951 D46 -3.05423 0.00003 0.00044 0.00020 0.00063 -3.05359 D47 1.12920 0.00001 0.00041 0.00011 0.00052 1.12971 D48 -3.09859 0.00002 -0.00310 0.00098 -0.00212 -3.10070 D49 0.04884 0.00001 -0.00254 0.00017 -0.00236 0.04647 D50 1.12464 -0.00006 -0.00281 0.00032 -0.00249 1.12215 D51 -2.01112 -0.00007 -0.00226 -0.00049 -0.00274 -2.01386 D52 -0.98821 -0.00002 -0.00336 0.00072 -0.00263 -0.99084 D53 2.15922 -0.00003 -0.00280 -0.00008 -0.00288 2.15634 D54 1.12637 0.00001 -0.00125 0.00141 0.00016 1.12653 D55 -0.97683 -0.00000 -0.00136 0.00152 0.00016 -0.97667 D56 -3.06485 0.00000 -0.00121 0.00134 0.00013 -3.06472 D57 -1.07304 -0.00002 -0.00090 0.00055 -0.00035 -1.07339 D58 3.10694 -0.00002 -0.00100 0.00066 -0.00034 3.10660 D59 1.01892 -0.00002 -0.00086 0.00048 -0.00037 1.01855 D60 -3.11917 0.00002 -0.00092 0.00117 0.00025 -3.11892 D61 1.06081 0.00001 -0.00103 0.00128 0.00026 1.06107 D62 -1.02721 0.00002 -0.00088 0.00111 0.00022 -1.02699 D63 1.93543 -0.00004 -0.00169 -0.00001 -0.00170 1.93373 D64 -1.23723 -0.00008 -0.00091 -0.00197 -0.00288 -1.24011 D65 -2.16550 0.00004 -0.00172 0.00061 -0.00111 -2.16661 D66 0.94503 0.00000 -0.00095 -0.00135 -0.00230 0.94273 D67 -0.10290 0.00001 -0.00182 0.00028 -0.00153 -0.10443 D68 3.00763 -0.00003 -0.00104 -0.00167 -0.00271 3.00491 D69 -0.00061 -0.00001 -0.00048 0.00027 -0.00022 -0.00083 D70 -3.14110 -0.00001 0.00007 -0.00029 -0.00022 -3.14132 D71 3.13538 0.00000 -0.00102 0.00104 0.00002 3.13540 D72 -0.00511 0.00001 -0.00046 0.00048 0.00002 -0.00509 D73 3.14070 0.00000 0.00010 -0.00003 0.00007 3.14076 D74 0.00744 -0.00000 0.00023 -0.00010 0.00013 0.00757 D75 0.00455 -0.00001 0.00062 -0.00079 -0.00016 0.00439 D76 -3.12870 -0.00001 0.00075 -0.00086 -0.00010 -3.12880 D77 -3.13845 0.00001 0.00057 -0.00047 0.00011 -3.13834 D78 0.00321 0.00000 0.00041 -0.00039 0.00002 0.00322 D79 0.00207 0.00000 0.00002 0.00008 0.00011 0.00217 D80 -3.13946 -0.00000 -0.00014 0.00016 0.00002 -3.13944 D81 -0.00108 0.00001 -0.00034 0.00051 0.00017 -0.00091 D82 -3.14103 0.00000 -0.00007 0.00008 0.00001 -3.14103 D83 3.13201 0.00001 -0.00047 0.00058 0.00011 3.13212 D84 -0.00795 0.00001 -0.00020 0.00015 -0.00006 -0.00800 D85 0.00132 0.00001 0.00043 -0.00030 0.00013 0.00145 D86 -3.13316 -0.00002 0.00045 -0.00107 -0.00062 -3.13377 D87 3.13785 0.00002 0.00008 0.00056 0.00064 3.13849 D88 0.00337 -0.00001 0.00010 -0.00021 -0.00011 0.00327 D89 -3.03641 -0.00002 -0.00182 -0.00095 -0.00277 -3.03919 D90 0.10543 -0.00002 -0.00196 -0.00063 -0.00258 0.10284 D91 0.11044 -0.00003 -0.00145 -0.00185 -0.00330 0.10714 D92 -3.03090 -0.00003 -0.00159 -0.00152 -0.00311 -3.03401 D93 3.14152 0.00001 -0.00016 0.00037 0.00022 -3.14144 D94 0.00179 -0.00001 0.00029 -0.00039 -0.00010 0.00168 D95 -0.00013 0.00001 0.00001 0.00030 0.00031 0.00017 D96 -3.13987 -0.00000 0.00045 -0.00046 -0.00001 -3.13988 D97 3.14121 -0.00001 0.00031 -0.00067 -0.00035 3.14086 D98 -0.00226 0.00000 -0.00013 0.00010 -0.00003 -0.00229 D99 -0.00199 -0.00001 0.00005 -0.00024 -0.00019 -0.00219 D100 3.13773 0.00001 -0.00040 0.00053 0.00013 3.13786 D101 -3.13619 -0.00000 -0.00017 0.00016 -0.00001 -3.13620 D102 0.01320 -0.00000 -0.00027 0.00008 -0.00020 0.01301 D103 0.00516 -0.00000 -0.00003 -0.00017 -0.00020 0.00496 D104 -3.12864 -0.00001 -0.00013 -0.00025 -0.00038 -3.12902 D105 3.13733 -0.00000 0.00016 -0.00018 -0.00002 3.13731 D106 -0.00223 0.00000 0.00016 -0.00017 -0.00001 -0.00225 D107 -0.00402 0.00000 0.00002 0.00014 0.00016 -0.00386 D108 3.13960 0.00000 0.00002 0.00014 0.00017 3.13977 D109 -0.00281 0.00000 0.00001 0.00011 0.00012 -0.00269 D110 -3.14051 -0.00000 -0.00000 -0.00003 -0.00003 -3.14053 D111 3.13111 0.00001 0.00011 0.00019 0.00030 3.13141 D112 -0.00658 0.00000 0.00010 0.00005 0.00015 -0.00643 D113 0.00054 -0.00000 0.00001 -0.00005 -0.00004 0.00050 D114 -3.13969 -0.00000 -0.00006 0.00003 -0.00003 -3.13972 D115 3.14008 -0.00000 0.00001 -0.00006 -0.00005 3.14004 D116 -0.00015 -0.00000 -0.00006 0.00002 -0.00004 -0.00018 D117 -0.00076 0.00000 0.00002 -0.00001 0.00001 -0.00075 D118 -3.14072 -0.00000 0.00010 -0.00021 -0.00012 -3.14084 D119 3.13695 0.00000 0.00003 0.00012 0.00015 3.13710 D120 -0.00301 0.00000 0.00011 -0.00008 0.00003 -0.00298 D121 0.00188 -0.00000 -0.00003 -0.00001 -0.00005 0.00184 D122 -3.14134 0.00000 -0.00011 0.00018 0.00008 -3.14126 D123 -3.14107 -0.00000 0.00004 -0.00009 -0.00006 -3.14112 D124 -0.00110 0.00000 -0.00004 0.00011 0.00007 -0.00104 Item Value Threshold Converged? Maximum Force 0.000336 0.000002 NO RMS Force 0.000061 0.000001 NO Maximum Displacement 0.022702 0.000006 NO RMS Displacement 0.006085 0.000004 NO Predicted change in Energy=-2.782169D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751947 -1.709122 2.574140 2 9 0 -3.567804 -1.129599 1.740489 3 9 0 -7.010694 -1.117949 -1.428093 4 8 0 -0.871509 0.273507 -1.263014 5 7 0 -2.122335 2.044996 0.710043 6 7 0 1.548471 -1.020856 0.237988 7 7 0 -1.808985 2.737797 -0.407291 8 7 0 -3.478127 3.764713 0.706755 9 7 0 8.647967 0.959915 -1.667199 10 6 0 -1.559673 -0.215118 -0.138393 11 6 0 -0.888241 -1.565293 0.268381 12 6 0 -1.433739 0.806525 1.016734 13 6 0 -3.037064 -0.462482 -0.473092 14 6 0 -0.808448 -2.526925 -0.920404 15 6 0 0.477191 -1.383854 0.876942 16 6 0 -3.968032 -0.903519 0.468961 17 6 0 -3.518325 -0.256752 -1.768331 18 6 0 2.651228 -0.970384 1.061779 19 6 0 -5.303803 -1.130931 0.180216 20 6 0 -4.850514 -0.471321 -2.109543 21 6 0 -3.118913 2.668364 1.357415 22 6 0 2.404759 -1.312133 2.369354 23 6 0 -5.722165 -0.905304 -1.122840 24 6 0 3.946301 -0.565773 0.495881 25 6 0 -2.652147 3.757390 -0.365451 26 6 0 5.128898 -0.610397 1.250591 27 6 0 4.011200 -0.121279 -0.833272 28 6 0 6.338405 -0.218810 0.700953 29 6 0 5.215729 0.271951 -1.394824 30 6 0 6.389119 0.226414 -0.628721 31 6 0 7.634434 0.630557 -1.200598 32 1 0 -1.529707 -2.007415 1.036755 33 1 0 -0.375064 1.029836 1.171308 34 1 0 -1.855843 0.415939 1.942523 35 1 0 -0.155150 -2.120788 -1.694015 36 1 0 -1.800333 -2.693773 -1.348215 37 1 0 -0.407871 -3.490684 -0.595326 38 1 0 -1.065180 1.229343 -1.326551 39 1 0 -2.814280 0.074222 -2.523349 40 1 0 -5.988854 -1.471620 0.947305 41 1 0 -5.210484 -0.308153 -3.119054 42 1 0 -3.537762 2.299758 2.283485 43 1 0 3.087847 -1.346328 3.206057 44 1 0 -2.662066 4.517344 -1.134882 45 1 0 5.111798 -0.960643 2.277257 46 1 0 3.099135 -0.087699 -1.418432 47 1 0 7.246167 -0.258478 1.293435 48 1 0 5.254112 0.615629 -2.423077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437462 0.000000 3 F 8.753625 4.679053 0.000000 4 O 4.614128 4.273143 6.297062 0.000000 5 N 5.082298 3.637204 6.202572 2.931842 0.000000 6 N 2.562376 5.333442 8.720352 3.128048 4.805944 7 N 5.934845 4.760584 6.554890 2.771976 1.351516 8 N 7.165439 5.003093 6.393512 4.781523 2.189888 9 N 9.351997 12.853151 15.797732 9.552745 11.082783 10 C 3.864385 2.898115 5.673805 1.406092 2.478820 11 C 2.833272 3.088202 6.368875 2.393039 3.840864 12 C 3.678481 2.970966 6.386173 2.407792 1.449839 13 C 5.019595 2.372061 4.139009 2.419770 2.919586 14 C 3.913499 4.080064 6.380503 2.822017 5.028630 15 C 1.749792 4.143953 7.839152 3.024111 4.306089 16 C 5.230580 1.352064 3.592017 3.738126 3.486898 17 C 6.261123 3.616093 3.613040 2.746298 3.659121 18 C 2.537763 6.257984 9.978676 4.400182 5.657132 19 C 6.537376 2.334127 2.345272 4.868325 4.526474 20 C 7.406525 4.111135 2.355605 4.135682 4.660996 21 C 5.968782 3.843537 6.102555 4.201525 1.341956 22 C 1.712111 6.008352 10.154263 5.142206 5.875219 23 C 7.498527 3.590297 1.341158 4.993807 5.002250 24 C 3.978733 7.637325 11.138326 5.197057 6.609866 25 C 7.078970 5.399637 6.625335 4.014191 2.090379 26 C 4.702837 8.725950 12.441971 6.565392 7.741039 27 C 4.975383 8.067358 11.082838 4.917457 6.685419 28 C 6.077696 10.002158 13.547684 7.488819 8.758369 29 C 6.293066 9.431065 12.305216 6.088665 7.837177 30 C 6.766265 10.324353 13.490786 7.288434 8.805929 31 C 8.190933 11.714875 14.750891 8.513662 10.042198 32 H 2.767395 2.328013 6.075183 3.305263 4.108526 33 H 3.277192 3.896244 7.443215 2.597002 2.072744 34 H 3.422776 2.315236 6.347153 3.356288 2.060061 35 H 4.382858 4.942113 6.933605 2.536056 5.196448 36 H 4.782107 3.887247 5.444029 3.110422 5.176490 37 H 3.816367 4.584314 7.065454 3.850960 5.940297 38 H 5.210750 4.608088 6.392904 0.977327 2.435279 39 H 6.471683 4.494141 4.497860 2.324332 3.849359 40 H 6.938400 2.570526 2.609935 5.841079 5.231907 41 H 8.362162 5.195029 2.599206 4.754988 5.453069 42 H 5.878537 3.472209 6.125176 4.877730 2.131679 43 H 2.446910 6.818545 11.113416 6.186514 6.699041 44 H 8.011318 6.401257 7.124118 4.607892 3.131703 45 H 4.433584 8.697825 12.677112 7.060921 7.988911 46 H 4.907030 7.450666 10.162192 3.990067 6.028478 47 H 6.776391 10.858209 14.539721 8.527315 9.665152 48 H 7.116610 9.909960 12.426614 6.243879 8.140731 6 7 8 9 10 6 N 0.000000 7 N 5.080980 0.000000 8 N 6.956155 2.254260 0.000000 9 N 7.612886 10.681576 12.670623 0.000000 10 C 3.232867 2.975595 4.498199 10.388159 0.000000 11 C 2.496978 4.452065 5.942108 10.052980 1.561812 12 C 3.583203 2.428675 3.609222 10.433974 1.547234 13 C 4.673814 3.428453 4.410868 11.831697 1.534893 14 C 3.027405 5.383461 7.025635 10.106411 2.553494 15 C 1.299104 4.885065 6.494709 8.872851 2.558449 16 C 5.522582 4.323017 4.699887 12.930545 2.577396 17 C 5.502871 3.706966 4.722271 12.227394 2.548480 18 C 1.377408 5.983500 7.753462 6.865439 4.443256 19 C 6.853401 5.246520 5.251444 14.228017 3.867653 20 C 6.838121 4.737826 5.268678 13.581351 3.844569 21 C 6.053753 2.198845 1.324528 12.268926 3.603213 22 C 2.315339 6.470496 7.946505 7.773906 4.817567 23 C 7.397793 5.394179 5.494741 14.500898 4.332647 24 C 2.454221 6.697209 8.597657 5.395581 5.553469 25 C 6.390693 1.323723 1.353485 11.713794 4.126243 26 C 3.743434 7.879923 9.670481 4.833552 6.842696 27 C 2.832291 6.498487 8.576866 4.833634 5.614827 28 C 4.878636 8.737831 10.593998 3.511639 7.942553 29 C 4.217370 7.510141 9.602038 3.511088 6.908105 30 C 5.073337 8.577003 10.567194 2.592075 7.976131 31 C 6.468048 9.708139 11.702561 1.163375 9.293817 32 H 3.329640 4.967927 6.101041 10.940816 2.143408 33 H 2.962501 2.732258 4.162254 9.459234 2.160677 34 H 4.069296 3.303762 3.920869 11.120073 2.194576 35 H 2.800859 5.291188 7.172516 9.326646 2.832705 36 H 4.065609 5.512473 6.982115 11.073309 2.768631 37 H 3.259100 6.386896 7.985153 10.147164 3.502108 38 H 3.787129 1.916695 4.047808 9.722852 1.934609 39 H 5.278046 3.547246 4.949140 11.528250 2.710308 40 H 7.584035 6.084852 5.812126 15.066006 4.730242 41 H 7.580313 5.310524 5.850308 13.991874 4.713960 42 H 6.409391 3.228129 2.153074 12.880026 4.012846 43 H 3.359322 7.329073 8.687995 7.744825 5.836473 44 H 7.091195 2.103313 2.150357 11.868257 4.960288 45 H 4.106038 8.293521 9.928860 5.634870 7.134402 46 H 2.453379 5.752867 7.913145 5.652337 4.833138 47 H 5.844565 9.688442 11.469121 3.494979 8.921593 48 H 4.846764 7.645543 9.796150 3.494015 7.234471 11 12 13 14 15 11 C 0.000000 12 C 2.546198 0.000000 13 C 2.526541 2.529943 0.000000 14 C 1.531115 3.905814 3.070626 0.000000 15 C 1.505879 2.910147 3.875758 2.487958 0.000000 16 C 3.156467 3.105953 1.395951 3.814283 4.489674 17 C 3.574607 3.637670 1.396990 3.635395 4.922598 18 C 3.675764 4.454929 5.913583 4.280331 2.220712 19 C 4.437751 4.408049 2.451885 4.834086 5.828318 20 C 4.748779 4.804254 2.442673 4.688055 6.175456 21 C 4.907723 2.534229 3.627623 6.125172 5.439052 22 C 3.914336 4.588285 6.197970 4.756357 2.438843 23 C 5.073253 5.089080 2.797862 5.178344 6.531473 24 C 4.942024 5.576677 7.051026 5.334756 3.584577 25 C 5.643054 3.478873 4.238758 6.572657 6.145623 26 C 6.171104 6.717928 8.347209 6.605935 4.730352 27 C 5.225260 5.825007 7.065704 5.387368 4.124094 28 C 7.363733 7.845843 9.451835 7.683340 5.978473 29 C 6.587881 7.093434 8.336520 6.659542 5.509660 30 C 7.548178 8.015059 9.452604 7.711740 6.309587 31 C 8.922760 9.336985 10.751970 9.018340 7.720114 32 H 1.094234 2.815647 2.634118 2.149553 2.107606 33 H 2.795233 1.092956 3.466599 4.148932 2.576605 34 H 2.768445 1.089870 2.828799 4.237198 3.133332 35 H 2.167255 4.189524 3.542041 1.090972 2.748226 36 H 2.172271 4.240220 2.697036 1.093022 3.443012 37 H 2.164226 4.702887 4.012181 1.093146 2.718389 38 H 3.222593 2.409480 2.734775 3.786874 3.750078 39 H 3.767146 3.869670 2.131018 3.654964 4.951944 40 H 5.146452 5.093510 3.427675 5.607015 6.467023 41 H 5.633551 5.710608 3.427636 5.397678 7.033830 42 H 5.100904 2.874250 3.934385 6.403978 5.627362 43 H 4.948451 5.465588 7.199434 5.796776 3.498815 44 H 6.489536 4.461884 5.037585 7.287224 6.980438 45 H 6.356230 6.896075 8.614902 6.908516 4.859997 46 H 4.574690 5.222702 6.219893 4.633256 3.717977 47 H 8.302235 8.749375 10.435855 8.655852 6.874517 48 H 7.051870 7.523037 8.585357 6.992017 6.140605 16 17 18 19 20 16 C 0.000000 17 C 2.371923 0.000000 18 C 6.646089 6.825114 0.000000 19 C 1.385415 2.783695 8.005339 0.000000 20 C 2.759394 1.391831 8.159809 2.425604 0.000000 21 C 3.777393 4.299549 6.828061 4.538081 4.987571 22 C 6.662651 7.301862 1.373788 8.015428 8.567758 23 C 2.368716 2.386250 8.653930 1.387043 1.386254 24 C 7.921582 7.806587 1.470090 9.272728 9.175027 25 C 4.914455 4.339547 7.246697 5.587908 5.075103 26 C 9.135151 9.165883 2.510794 10.500376 10.530836 27 C 8.122552 7.588573 2.482281 9.424216 8.959988 28 C 10.331761 10.161394 3.780256 11.689489 11.539262 29 C 9.444410 8.758010 3.762308 10.728904 10.118920 30 C 10.476270 9.984468 4.273400 11.799203 11.358214 31 C 11.821930 11.202396 5.702079 13.130402 12.566394 32 H 2.736130 3.858488 4.307700 3.968084 4.825613 33 H 4.140117 4.491868 3.629232 5.472079 5.748662 34 H 2.893733 4.121504 4.797009 4.169767 5.116105 35 H 4.549536 3.845919 4.097998 5.567871 4.993981 36 H 3.347545 3.011157 5.347387 4.129513 3.850002 37 H 4.527789 4.637799 4.296044 5.489995 5.580903 38 H 4.024862 2.901994 4.935039 5.080076 4.223043 39 H 3.352766 1.084101 6.619375 3.867736 2.148279 40 H 2.152969 3.867053 8.655366 1.083416 3.411853 41 H 3.843436 2.165755 8.928854 3.401596 1.084119 42 H 3.706563 4.790963 7.105631 4.394572 5.357321 43 H 7.581108 8.341056 2.220337 8.923110 9.593686 44 H 5.802035 4.891465 7.948055 6.372697 5.534080 45 H 9.258321 9.557262 2.744428 10.625974 10.896381 46 H 7.360208 6.628860 2.670430 8.617040 7.988850 47 H 11.262952 11.191457 4.655528 12.629418 12.568026 48 H 9.783641 8.839988 4.629758 11.013500 10.167754 21 22 23 24 25 21 C 0.000000 22 C 6.883264 0.000000 23 C 5.069486 8.854818 0.000000 24 C 7.817873 2.538368 9.808913 0.000000 25 C 2.090961 7.664954 5.633770 7.935436 0.000000 26 C 8.876264 3.027375 11.111512 1.403607 9.068286 27 C 7.963651 3.775659 9.769183 1.403009 7.724191 28 C 9.909974 4.410498 12.216990 2.425819 9.888246 29 C 9.098564 4.957813 11.004428 2.426518 8.666681 30 C 10.015515 5.218306 12.174077 2.803507 9.709871 31 C 11.239687 6.623300 13.444837 4.232206 10.783705 32 H 4.948869 4.211799 4.843057 5.688369 6.038131 33 H 3.201267 3.827212 6.131832 4.655789 3.871212 34 H 2.647851 4.617483 5.107893 6.059820 4.138374 35 H 6.405551 4.870116 5.726717 4.902614 6.523270 36 H 6.149113 5.780316 4.316269 6.399444 6.580951 37 H 7.006912 4.631015 5.933310 5.357673 7.591060 38 H 3.673183 5.670916 5.126961 5.626601 3.135793 39 H 4.677895 7.286898 3.372936 7.431743 4.271831 40 H 5.054129 8.514716 2.162715 9.986574 6.340308 41 H 5.768283 9.440472 2.145525 9.847885 5.536791 42 H 1.081161 6.954616 5.162081 8.210846 3.150535 43 H 7.619652 1.080671 9.825994 2.948096 8.470604 44 H 3.136715 8.481461 6.226513 8.495174 1.081504 45 H 9.042146 2.731316 11.355107 2.165088 9.461637 46 H 7.346110 4.040881 8.864039 2.147286 6.997908 47 H 10.770579 5.070210 13.207362 3.408759 10.809982 48 H 9.413468 5.899362 11.157173 3.409750 8.752908 26 27 28 29 30 26 C 0.000000 27 C 2.414740 0.000000 28 C 1.385046 2.789129 0.000000 29 C 2.790036 1.385951 2.427659 0.000000 30 C 2.412515 2.411894 1.403150 1.402081 0.000000 31 C 3.718334 3.718603 2.452959 2.452846 1.428700 32 H 6.806937 6.144604 8.075832 7.523894 8.394737 33 H 5.743714 4.958097 6.844781 6.198096 7.045550 34 H 7.093571 6.512745 8.312046 7.820854 8.638671 35 H 6.234834 4.700786 7.177720 5.887365 7.033610 36 H 7.688205 6.376269 8.750063 7.617271 8.724236 37 H 6.508400 5.562166 7.609057 6.813332 7.747065 38 H 6.956501 5.276091 7.811593 6.353824 7.553768 39 H 8.820737 7.034327 9.708431 8.111332 9.397624 40 H 11.155182 10.246705 12.393206 11.578787 12.592911 41 H 11.228890 9.502588 12.164591 10.583733 11.875955 42 H 9.200373 8.518358 10.314372 9.709045 10.550956 43 H 2.920844 4.320822 4.255934 5.321167 5.298815 44 H 9.627218 8.132667 10.334889 8.952686 10.029568 45 H 1.084899 3.404590 2.130637 3.874825 3.389006 46 H 3.393646 1.084160 3.873223 2.147062 3.397986 47 H 2.146745 3.873851 1.084730 3.410391 2.159708 48 H 3.874875 2.148335 3.410505 1.084847 2.158574 31 32 33 34 35 31 C 0.000000 32 H 9.795209 0.000000 33 H 8.362860 3.252107 0.000000 34 H 9.999532 2.607571 1.778862 0.000000 35 H 8.275928 3.059307 4.264373 4.748868 0.000000 36 H 10.004389 2.496479 4.716424 4.527952 1.776096 37 H 9.057022 2.474326 4.853573 4.878422 1.774147 38 H 8.721106 4.034551 2.599108 3.460292 3.490925 39 H 10.546791 4.319454 4.529180 4.580326 3.546383 40 H 13.950865 4.492113 6.149968 4.651357 6.436621 41 H 13.021274 5.805718 6.601417 6.115348 5.556328 42 H 11.821295 4.913080 3.585009 2.548309 6.841329 43 H 6.633109 5.144386 4.666702 5.398349 5.926848 44 H 11.005878 6.969270 4.765669 5.190562 7.117728 45 H 4.581603 6.836970 5.940605 7.110207 6.697588 46 H 4.596986 5.580271 4.475009 6.008451 3.847047 47 H 2.676067 8.952130 7.730319 9.150014 8.195887 48 H 2.675932 8.054253 6.691696 8.345646 6.105705 36 37 38 39 40 36 H 0.000000 37 H 1.772247 0.000000 38 H 3.991461 4.821348 0.000000 39 H 3.173456 4.713451 2.413707 0.000000 40 H 4.930191 6.132186 6.058729 4.951060 0.000000 41 H 4.522851 6.289896 4.770797 2.498573 4.300557 42 H 6.414301 7.184217 4.504643 5.346222 4.692177 43 H 6.815520 5.591853 6.665302 8.347404 9.354366 44 H 7.265556 8.336727 3.660292 4.657504 7.160357 45 H 7.995333 6.717111 7.479206 9.324134 11.191709 46 H 5.549896 4.955492 4.368588 6.017935 9.492287 47 H 9.733866 8.520498 8.840612 10.765274 13.295011 48 H 7.865918 7.229144 6.443016 8.087158 11.921425 41 42 43 44 45 41 H 0.000000 42 H 6.227890 0.000000 43 H 10.485567 7.618646 0.000000 44 H 5.806616 4.167704 9.289128 0.000000 45 H 11.665994 9.243654 2.260045 10.103662 0.000000 46 H 8.484721 7.965710 4.792721 7.380939 4.297785 47 H 13.215169 11.127349 4.704590 11.264026 2.452850 48 H 10.528320 10.113607 6.342644 8.919008 4.959640 46 47 48 46 H 0.000000 47 H 4.957949 0.000000 48 H 2.479497 4.306369 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740711 0.0624834 0.0594916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.0363956906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000283 -0.000567 0.000653 Rot= 1.000000 0.000024 -0.000015 0.000019 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1639 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1453 731. Error on total polarization charges = 0.01052 SCF Done: E(RAPF) = -1794.20956671 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000017546 0.000015536 0.000046487 2 9 -0.000035421 0.000012550 0.000031992 3 9 0.000058152 0.000011065 0.000011415 4 8 0.000065235 -0.000054799 0.000025152 5 7 -0.000114435 -0.000104062 -0.000162752 6 7 -0.000081458 0.000032823 -0.000004967 7 7 0.000063534 0.000082352 0.000036611 8 7 0.000020070 -0.000034761 0.000053245 9 7 0.000069192 0.000021604 0.000012780 10 6 0.000002564 0.000119966 -0.000068999 11 6 0.000022680 -0.000129037 0.000071309 12 6 0.000053431 0.000040821 0.000071528 13 6 -0.000016716 -0.000044823 0.000021663 14 6 -0.000004158 -0.000043480 -0.000052151 15 6 -0.000022187 -0.000014818 -0.000041511 16 6 -0.000083849 -0.000007931 -0.000039348 17 6 -0.000067249 0.000014182 -0.000064733 18 6 0.000018746 -0.000034576 0.000065867 19 6 0.000097120 -0.000000688 0.000092356 20 6 0.000044601 0.000017942 -0.000000443 21 6 -0.000000765 0.000092290 0.000176346 22 6 0.000019920 -0.000006471 -0.000039628 23 6 -0.000097591 -0.000003894 -0.000054742 24 6 0.000027516 -0.000018480 0.000066128 25 6 -0.000011641 -0.000037980 -0.000058411 26 6 0.000051938 -0.000004922 0.000070106 27 6 0.000056000 0.000058559 -0.000194789 28 6 0.000006382 -0.000040306 0.000108137 29 6 -0.000068789 0.000006520 -0.000056098 30 6 0.000033680 0.000022589 -0.000019168 31 6 -0.000161706 -0.000040011 -0.000025153 32 1 0.000061452 0.000039390 -0.000042420 33 1 -0.000007658 0.000014017 0.000031974 34 1 -0.000013243 0.000010537 -0.000041337 35 1 0.000002476 -0.000005571 -0.000013126 36 1 0.000024136 0.000004095 0.000006390 37 1 -0.000018858 0.000016998 -0.000002904 38 1 -0.000029799 0.000025933 0.000007521 39 1 -0.000009271 0.000003892 0.000006853 40 1 -0.000018851 -0.000007419 0.000006432 41 1 -0.000016135 0.000004597 -0.000021721 42 1 0.000003621 -0.000021750 -0.000016185 43 1 0.000022879 -0.000017328 0.000005212 44 1 0.000009187 -0.000015079 -0.000001536 45 1 0.000008872 0.000013915 -0.000009418 46 1 0.000040918 0.000007782 0.000008574 47 1 -0.000004757 -0.000010856 0.000023342 48 1 -0.000017311 0.000009089 -0.000025875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194789 RMS 0.000052079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176582 RMS 0.000033545 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.86D-06 DEPred=-2.78D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 4.2426D-01 6.2914D-02 Trust test= 1.03D+00 RLast= 2.10D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00313 0.00369 0.00396 0.00675 0.00741 Eigenvalues --- 0.00957 0.01141 0.01272 0.01484 0.01640 Eigenvalues --- 0.01689 0.01694 0.01711 0.01784 0.01896 Eigenvalues --- 0.01985 0.02062 0.02065 0.02128 0.02135 Eigenvalues --- 0.02158 0.02171 0.02172 0.02175 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02261 Eigenvalues --- 0.02262 0.02273 0.02385 0.02497 0.02511 Eigenvalues --- 0.02557 0.02894 0.03482 0.03865 0.04808 Eigenvalues --- 0.04924 0.05133 0.05510 0.05599 0.05679 Eigenvalues --- 0.05821 0.06642 0.07607 0.09341 0.12810 Eigenvalues --- 0.14707 0.15971 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.16019 0.16087 0.16164 0.16900 Eigenvalues --- 0.17142 0.18448 0.18844 0.21949 0.22324 Eigenvalues --- 0.22626 0.23149 0.23333 0.23626 0.24089 Eigenvalues --- 0.24175 0.24554 0.24699 0.24946 0.24990 Eigenvalues --- 0.24999 0.25000 0.25073 0.25130 0.25604 Eigenvalues --- 0.26912 0.27363 0.28958 0.29137 0.29997 Eigenvalues --- 0.31230 0.31555 0.32714 0.33070 0.34428 Eigenvalues --- 0.34446 0.34511 0.34625 0.34778 0.34968 Eigenvalues --- 0.35321 0.35396 0.35402 0.35474 0.35486 Eigenvalues --- 0.35545 0.35614 0.35801 0.35855 0.35999 Eigenvalues --- 0.36032 0.39484 0.41135 0.41585 0.42290 Eigenvalues --- 0.42851 0.42957 0.44875 0.45395 0.46119 Eigenvalues --- 0.46508 0.46664 0.47359 0.47484 0.47627 Eigenvalues --- 0.47801 0.48027 0.48519 0.50198 0.51982 Eigenvalues --- 0.52681 0.53266 0.55507 0.56742 0.59946 Eigenvalues --- 0.62056 0.64790 1.26037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.51704840D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51087 -0.06979 -0.18724 -0.11810 -0.03862 RFO-DIIS coefs: -0.04095 -0.05618 Iteration 1 RMS(Cart)= 0.00431247 RMS(Int)= 0.00000700 Iteration 2 RMS(Cart)= 0.00001108 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30663 0.00005 -0.00088 0.00058 -0.00030 3.30633 R2 3.23542 0.00001 -0.00011 0.00018 0.00007 3.23549 R3 2.55503 0.00002 -0.00034 0.00026 -0.00008 2.55495 R4 2.53442 -0.00006 0.00044 -0.00039 0.00004 2.53447 R5 2.65713 -0.00002 0.00046 -0.00031 0.00015 2.65728 R6 1.84688 0.00003 0.00014 -0.00004 0.00011 1.84699 R7 2.55400 0.00001 0.00004 0.00002 0.00006 2.55405 R8 2.73980 -0.00001 0.00050 -0.00037 0.00013 2.73993 R9 2.53593 0.00006 -0.00033 0.00028 -0.00005 2.53588 R10 2.45495 0.00000 0.00028 -0.00021 0.00008 2.45503 R11 2.60292 0.00008 -0.00022 0.00022 -0.00000 2.60292 R12 2.50147 -0.00003 0.00001 -0.00007 -0.00005 2.50142 R13 2.50300 -0.00003 0.00025 -0.00024 0.00001 2.50300 R14 2.55772 0.00006 -0.00018 0.00017 -0.00001 2.55771 R15 2.19846 0.00006 -0.00005 0.00003 -0.00001 2.19845 R16 2.95140 0.00014 -0.00069 0.00093 0.00024 2.95164 R17 2.92385 0.00006 -0.00020 0.00019 -0.00000 2.92384 R18 2.90053 0.00014 -0.00044 0.00069 0.00024 2.90077 R19 2.89339 0.00006 -0.00021 0.00035 0.00014 2.89353 R20 2.84570 0.00002 0.00005 0.00006 0.00010 2.84580 R21 2.06780 -0.00008 0.00015 -0.00022 -0.00008 2.06773 R22 2.06539 -0.00000 0.00002 0.00001 0.00003 2.06542 R23 2.05955 -0.00004 0.00015 -0.00018 -0.00002 2.05953 R24 2.63796 0.00007 0.00014 0.00008 0.00022 2.63818 R25 2.63993 0.00009 -0.00036 0.00032 -0.00004 2.63989 R26 2.06164 0.00001 -0.00005 0.00002 -0.00003 2.06161 R27 2.06551 -0.00003 0.00009 -0.00013 -0.00003 2.06548 R28 2.06575 -0.00002 0.00006 -0.00008 -0.00003 2.06572 R29 2.61806 -0.00006 0.00011 -0.00019 -0.00008 2.61798 R30 2.63018 -0.00002 0.00021 -0.00013 0.00008 2.63026 R31 2.04865 -0.00001 0.00001 -0.00002 -0.00000 2.04865 R32 2.59608 -0.00003 0.00015 -0.00015 0.00001 2.59609 R33 2.77807 0.00005 -0.00007 0.00020 0.00012 2.77819 R34 2.62113 0.00006 -0.00014 0.00022 0.00008 2.62121 R35 2.04736 0.00002 -0.00004 0.00007 0.00003 2.04739 R36 2.61964 0.00002 -0.00020 0.00011 -0.00009 2.61955 R37 2.04869 0.00003 -0.00009 0.00012 0.00002 2.04871 R38 2.04310 -0.00001 0.00004 -0.00003 0.00002 2.04312 R39 2.04217 0.00002 -0.00007 0.00009 0.00002 2.04219 R40 2.65243 0.00005 -0.00002 0.00007 0.00005 2.65248 R41 2.65130 0.00018 -0.00037 0.00055 0.00018 2.65148 R42 2.04375 -0.00001 0.00002 -0.00002 0.00001 2.04376 R43 2.61736 -0.00006 0.00005 -0.00018 -0.00012 2.61723 R44 2.05016 -0.00001 0.00004 -0.00001 0.00002 2.05019 R45 2.61907 -0.00009 0.00021 -0.00028 -0.00007 2.61900 R46 2.04876 -0.00004 0.00008 -0.00014 -0.00006 2.04870 R47 2.65157 0.00012 -0.00019 0.00034 0.00015 2.65172 R48 2.04984 0.00001 -0.00002 0.00005 0.00003 2.04988 R49 2.64955 0.00005 -0.00013 0.00013 0.00001 2.64956 R50 2.05006 0.00003 -0.00006 0.00012 0.00006 2.05012 R51 2.69985 -0.00008 0.00017 -0.00023 -0.00006 2.69979 A1 1.56326 0.00002 0.00015 -0.00001 0.00014 1.56340 A2 1.87012 -0.00004 -0.00050 -0.00006 -0.00056 1.86956 A3 2.09745 0.00003 0.00039 -0.00016 0.00023 2.09768 A4 1.91015 0.00004 -0.00013 0.00030 0.00016 1.91032 A5 2.27505 -0.00007 -0.00021 -0.00009 -0.00030 2.27474 A6 1.95658 0.00001 -0.00019 0.00024 0.00005 1.95662 A7 1.79366 -0.00002 0.00012 -0.00014 -0.00002 1.79364 A8 1.79176 0.00002 -0.00009 0.00034 0.00025 1.79200 A9 1.87374 -0.00003 -0.00033 0.00014 -0.00020 1.87354 A10 1.90480 0.00002 -0.00023 -0.00017 -0.00040 1.90440 A11 1.93123 0.00001 0.00018 -0.00002 0.00017 1.93139 A12 1.91919 -0.00001 0.00056 -0.00038 0.00018 1.91937 A13 1.90845 0.00004 -0.00003 0.00019 0.00016 1.90861 A14 1.92576 -0.00002 -0.00014 0.00023 0.00009 1.92585 A15 1.94243 0.00001 -0.00019 0.00028 0.00009 1.94252 A16 1.97241 0.00000 0.00014 -0.00012 0.00002 1.97243 A17 1.85476 -0.00001 0.00037 -0.00031 0.00006 1.85482 A18 1.92004 -0.00000 0.00027 -0.00007 0.00020 1.92024 A19 1.89862 0.00000 -0.00041 0.00035 -0.00007 1.89856 A20 1.87177 -0.00000 -0.00020 -0.00013 -0.00033 1.87144 A21 1.94707 0.00006 0.00014 -0.00005 0.00008 1.94715 A22 1.89171 -0.00002 0.00010 -0.00003 0.00007 1.89178 A23 1.87745 -0.00004 -0.00020 -0.00008 -0.00028 1.87717 A24 1.89583 0.00000 0.00010 0.00004 0.00014 1.89597 A25 1.94552 -0.00002 0.00000 -0.00002 -0.00002 1.94550 A26 1.90523 0.00001 -0.00014 0.00015 0.00001 1.90524 A27 2.14800 0.00005 -0.00062 0.00049 -0.00014 2.14786 A28 2.10602 -0.00001 0.00037 -0.00025 0.00012 2.10615 A29 2.02915 -0.00004 0.00025 -0.00024 0.00002 2.02917 A30 1.92619 0.00002 0.00018 -0.00010 0.00008 1.92627 A31 1.93101 -0.00000 -0.00010 0.00008 -0.00002 1.93099 A32 1.91976 -0.00001 0.00005 -0.00006 -0.00002 1.91975 A33 1.89937 -0.00001 -0.00011 0.00008 -0.00003 1.89935 A34 1.89615 -0.00000 -0.00005 0.00007 0.00002 1.89617 A35 1.89057 -0.00000 0.00002 -0.00006 -0.00004 1.89053 A36 1.98178 -0.00003 0.00016 -0.00022 -0.00007 1.98172 A37 2.10826 0.00004 -0.00017 0.00027 0.00010 2.10836 A38 2.19275 -0.00001 0.00004 -0.00006 -0.00003 2.19272 A39 2.08296 0.00004 -0.00010 0.00021 0.00010 2.08306 A40 2.04200 -0.00006 0.00034 -0.00037 -0.00003 2.04198 A41 2.15822 0.00002 -0.00024 0.00016 -0.00008 2.15814 A42 2.13451 0.00002 -0.00008 0.00011 0.00003 2.13454 A43 2.05664 -0.00001 0.00042 -0.00035 0.00007 2.05671 A44 2.09200 -0.00001 -0.00034 0.00024 -0.00010 2.09190 A45 2.00039 -0.00000 0.00006 -0.00005 0.00001 2.00040 A46 2.07733 0.00007 -0.00010 0.00026 0.00016 2.07749 A47 2.20546 -0.00007 0.00004 -0.00021 -0.00017 2.20529 A48 2.04869 0.00001 -0.00005 0.00007 0.00002 2.04871 A49 2.11029 0.00001 -0.00008 0.00011 0.00004 2.11033 A50 2.12421 -0.00001 0.00013 -0.00018 -0.00006 2.12415 A51 2.06645 -0.00000 -0.00012 0.00006 -0.00006 2.06639 A52 2.12103 0.00001 -0.00017 0.00017 -0.00000 2.12103 A53 2.09570 -0.00000 0.00029 -0.00022 0.00006 2.09577 A54 1.92722 -0.00005 0.00015 -0.00041 -0.00026 1.92696 A55 2.14425 0.00001 0.00012 0.00003 0.00015 2.14440 A56 2.21168 0.00004 -0.00027 0.00038 0.00011 2.21179 A57 1.92274 0.00000 -0.00018 0.00005 -0.00013 1.92261 A58 2.10628 0.00001 -0.00007 0.00016 0.00008 2.10636 A59 2.25415 -0.00001 0.00025 -0.00020 0.00005 2.25420 A60 2.06896 0.00000 -0.00019 0.00011 -0.00008 2.06888 A61 2.08488 -0.00000 -0.00005 0.00005 0.00001 2.08489 A62 2.12934 -0.00000 0.00023 -0.00016 0.00007 2.12941 A63 2.12528 -0.00009 0.00029 -0.00044 -0.00015 2.12513 A64 2.08590 0.00005 -0.00006 0.00018 0.00012 2.08602 A65 2.07201 0.00003 -0.00023 0.00026 0.00003 2.07204 A66 2.00195 0.00000 -0.00004 -0.00010 -0.00014 2.00181 A67 2.12303 -0.00002 0.00007 -0.00010 -0.00003 2.12300 A68 2.15819 0.00002 -0.00003 0.00019 0.00017 2.15836 A69 2.10993 -0.00003 0.00012 -0.00017 -0.00004 2.10989 A70 2.10112 0.00002 0.00002 0.00009 0.00011 2.10123 A71 2.07211 0.00000 -0.00014 0.00008 -0.00006 2.07204 A72 2.11056 -0.00000 0.00011 -0.00010 0.00001 2.11057 A73 2.07399 0.00002 0.00009 -0.00001 0.00008 2.07406 A74 2.09863 -0.00001 -0.00020 0.00012 -0.00009 2.09855 A75 2.09131 -0.00003 0.00013 -0.00012 0.00000 2.09132 A76 2.09867 -0.00001 -0.00003 -0.00005 -0.00008 2.09859 A77 2.09319 0.00004 -0.00010 0.00018 0.00008 2.09327 A78 2.09063 -0.00005 0.00014 -0.00020 -0.00007 2.09057 A79 2.09980 0.00001 -0.00009 0.00004 -0.00005 2.09975 A80 2.09275 0.00004 -0.00005 0.00016 0.00011 2.09287 A81 2.09191 0.00007 -0.00027 0.00034 0.00007 2.09198 A82 2.09506 -0.00002 0.00020 -0.00015 0.00004 2.09510 A83 2.09621 -0.00005 0.00007 -0.00018 -0.00011 2.09610 A84 3.14253 -0.00009 0.00053 -0.00483 -0.00430 3.13823 A85 3.14154 -0.00002 0.00017 -0.00109 -0.00092 3.14062 D1 0.00699 -0.00002 0.00015 -0.00068 -0.00053 0.00646 D2 3.12000 -0.00002 0.00075 -0.00116 -0.00041 3.11959 D3 -0.00449 0.00001 0.00001 0.00043 0.00044 -0.00405 D4 3.13136 0.00001 0.00011 0.00068 0.00079 3.13215 D5 -2.80101 0.00001 -0.00447 0.00074 -0.00373 -2.80474 D6 -0.72149 -0.00001 -0.00412 0.00027 -0.00385 -0.72534 D7 1.40077 -0.00002 -0.00433 0.00044 -0.00390 1.39687 D8 3.11006 -0.00001 0.00123 0.00033 0.00156 3.11162 D9 0.00006 -0.00004 -0.00005 -0.00113 -0.00118 -0.00112 D10 -0.98492 -0.00002 0.00444 -0.00092 0.00352 -0.98140 D11 1.10160 0.00001 0.00471 -0.00092 0.00379 1.10538 D12 -3.12368 -0.00001 0.00449 -0.00081 0.00368 -3.12000 D13 2.11757 0.00003 0.00604 0.00089 0.00692 2.12450 D14 -2.07909 0.00006 0.00630 0.00089 0.00719 -2.07190 D15 -0.02118 0.00004 0.00608 0.00101 0.00709 -0.01409 D16 -0.00507 0.00003 0.00019 0.00076 0.00095 -0.00412 D17 -3.13836 0.00001 -0.00011 0.00040 0.00028 -3.13808 D18 -3.11082 -0.00001 -0.00128 -0.00089 -0.00218 -3.11300 D19 0.03907 -0.00003 -0.00159 -0.00126 -0.00284 0.03623 D20 -0.00739 0.00002 -0.00027 0.00073 0.00046 -0.00692 D21 -3.11876 0.00002 -0.00089 0.00122 0.00033 -3.11843 D22 0.00388 -0.00001 0.00028 -0.00039 -0.00012 0.00376 D23 -3.13352 -0.00001 -0.00010 -0.00042 -0.00051 -3.13403 D24 0.00502 0.00004 -0.00010 0.00117 0.00108 0.00609 D25 -3.14104 0.00002 0.00006 0.00045 0.00051 -3.14053 D26 0.00754 -0.00001 -0.00023 -0.00004 -0.00027 0.00728 D27 3.14044 0.00001 0.00009 0.00034 0.00043 3.14087 D28 -0.00795 -0.00002 0.00021 -0.00074 -0.00054 -0.00849 D29 3.13821 0.00000 0.00004 -0.00000 0.00004 3.13825 D30 -0.92308 -0.00001 -0.00015 0.00008 -0.00007 -0.92315 D31 1.24758 -0.00001 0.00016 0.00012 0.00028 1.24786 D32 -2.98741 -0.00001 0.00023 -0.00030 -0.00007 -2.98748 D33 -2.99333 -0.00001 0.00002 0.00041 0.00043 -2.99290 D34 -0.82267 -0.00001 0.00033 0.00045 0.00078 -0.82190 D35 1.22552 -0.00001 0.00039 0.00003 0.00043 1.22594 D36 1.17288 0.00000 -0.00014 0.00025 0.00011 1.17299 D37 -2.93964 0.00000 0.00017 0.00028 0.00045 -2.93919 D38 -0.89145 -0.00000 0.00023 -0.00013 0.00010 -0.89135 D39 1.15606 0.00004 -0.00000 0.00036 0.00036 1.15642 D40 -0.92803 0.00001 -0.00027 0.00041 0.00013 -0.92789 D41 -3.02790 0.00001 -0.00016 0.00020 0.00004 -3.02786 D42 -3.07608 0.00000 -0.00022 0.00021 -0.00001 -3.07610 D43 1.12302 -0.00002 -0.00049 0.00025 -0.00024 1.12278 D44 -0.97686 -0.00002 -0.00038 0.00005 -0.00033 -0.97719 D45 -0.96951 0.00003 0.00001 0.00035 0.00036 -0.96915 D46 -3.05359 0.00000 -0.00026 0.00039 0.00013 -3.05346 D47 1.12971 0.00000 -0.00015 0.00019 0.00004 1.12975 D48 -3.10070 0.00001 -0.00132 0.00110 -0.00023 -3.10093 D49 0.04647 -0.00000 -0.00080 0.00026 -0.00054 0.04593 D50 1.12215 0.00003 -0.00100 0.00082 -0.00018 1.12196 D51 -2.01386 0.00001 -0.00048 -0.00002 -0.00050 -2.01436 D52 -0.99084 0.00003 -0.00159 0.00102 -0.00056 -0.99140 D53 2.15634 0.00002 -0.00106 0.00019 -0.00088 2.15546 D54 1.12653 0.00000 -0.00007 0.00078 0.00071 1.12724 D55 -0.97667 -0.00000 0.00001 0.00069 0.00070 -0.97596 D56 -3.06472 0.00001 0.00001 0.00076 0.00078 -3.06395 D57 -1.07339 -0.00000 -0.00031 0.00078 0.00047 -1.07292 D58 3.10660 -0.00001 -0.00023 0.00070 0.00047 3.10707 D59 1.01855 0.00000 -0.00023 0.00077 0.00054 1.01909 D60 -3.11892 0.00000 0.00002 0.00077 0.00080 -3.11812 D61 1.06107 -0.00000 0.00010 0.00069 0.00079 1.06186 D62 -1.02699 0.00001 0.00011 0.00076 0.00086 -1.02612 D63 1.93373 -0.00001 -0.00226 -0.00004 -0.00230 1.93143 D64 -1.24011 -0.00001 -0.00159 -0.00057 -0.00216 -1.24227 D65 -2.16661 0.00000 -0.00220 0.00019 -0.00201 -2.16862 D66 0.94273 0.00000 -0.00153 -0.00035 -0.00187 0.94086 D67 -0.10443 0.00000 -0.00267 0.00049 -0.00218 -0.10661 D68 3.00491 -0.00000 -0.00199 -0.00004 -0.00204 3.00288 D69 -0.00083 0.00001 -0.00025 0.00005 -0.00020 -0.00103 D70 -3.14132 -0.00001 -0.00001 -0.00025 -0.00025 -3.14157 D71 3.13540 0.00002 -0.00075 0.00086 0.00010 3.13551 D72 -0.00509 0.00001 -0.00051 0.00056 0.00005 -0.00504 D73 3.14076 0.00000 -0.00001 0.00019 0.00018 3.14094 D74 0.00757 0.00001 0.00019 -0.00001 0.00019 0.00776 D75 0.00439 -0.00001 0.00049 -0.00060 -0.00011 0.00428 D76 -3.12880 -0.00001 0.00069 -0.00079 -0.00011 -3.12891 D77 -3.13834 -0.00002 0.00043 -0.00045 -0.00003 -3.13837 D78 0.00322 -0.00001 0.00025 -0.00032 -0.00007 0.00315 D79 0.00217 -0.00000 0.00019 -0.00016 0.00003 0.00220 D80 -3.13944 0.00000 0.00001 -0.00003 -0.00002 -3.13946 D81 -0.00091 0.00000 -0.00015 0.00025 0.00010 -0.00081 D82 -3.14103 0.00000 -0.00011 0.00012 0.00002 -3.14101 D83 3.13212 0.00000 -0.00035 0.00045 0.00010 3.13221 D84 -0.00800 0.00000 -0.00031 0.00032 0.00001 -0.00799 D85 0.00145 -0.00000 -0.00016 -0.00013 -0.00028 0.00117 D86 -3.13377 -0.00001 -0.00027 -0.00040 -0.00068 -3.13445 D87 3.13849 -0.00000 0.00025 -0.00010 0.00014 3.13863 D88 0.00327 -0.00001 0.00013 -0.00038 -0.00025 0.00302 D89 -3.03919 -0.00002 -0.00332 -0.00109 -0.00441 -3.04360 D90 0.10284 -0.00002 -0.00328 -0.00101 -0.00429 0.09855 D91 0.10714 -0.00002 -0.00374 -0.00112 -0.00486 0.10229 D92 -3.03401 -0.00002 -0.00370 -0.00104 -0.00474 -3.03875 D93 -3.14144 -0.00000 0.00006 0.00002 0.00008 -3.14136 D94 0.00168 -0.00000 0.00019 -0.00023 -0.00004 0.00164 D95 0.00017 -0.00000 0.00024 -0.00012 0.00013 0.00030 D96 -3.13988 -0.00001 0.00037 -0.00036 0.00000 -3.13988 D97 3.14086 -0.00000 -0.00008 -0.00007 -0.00014 3.14071 D98 -0.00229 0.00000 -0.00020 0.00018 -0.00002 -0.00231 D99 -0.00219 -0.00000 -0.00012 0.00006 -0.00006 -0.00225 D100 3.13786 0.00000 -0.00025 0.00031 0.00006 3.13792 D101 -3.13620 -0.00000 -0.00010 -0.00005 -0.00015 -3.13635 D102 0.01301 -0.00001 -0.00028 -0.00016 -0.00044 0.01256 D103 0.00496 -0.00000 -0.00014 -0.00013 -0.00027 0.00469 D104 -3.12902 -0.00001 -0.00033 -0.00024 -0.00056 -3.12958 D105 3.13731 0.00000 0.00005 0.00004 0.00010 3.13741 D106 -0.00225 0.00000 0.00007 -0.00000 0.00006 -0.00219 D107 -0.00386 0.00000 0.00010 0.00012 0.00021 -0.00364 D108 3.13977 0.00000 0.00011 0.00007 0.00018 3.13995 D109 -0.00269 0.00000 0.00010 0.00006 0.00015 -0.00254 D110 -3.14053 -0.00000 -0.00003 -0.00001 -0.00003 -3.14057 D111 3.13141 0.00001 0.00028 0.00016 0.00044 3.13185 D112 -0.00643 0.00000 0.00016 0.00010 0.00026 -0.00617 D113 0.00050 -0.00000 -0.00000 -0.00004 -0.00004 0.00046 D114 -3.13972 -0.00000 -0.00005 -0.00001 -0.00006 -3.13977 D115 3.14004 -0.00000 -0.00002 0.00001 -0.00001 3.14003 D116 -0.00018 0.00000 -0.00007 0.00004 -0.00002 -0.00021 D117 -0.00075 0.00000 -0.00000 0.00003 0.00003 -0.00073 D118 -3.14084 -0.00000 -0.00003 -0.00006 -0.00009 -3.14093 D119 3.13710 0.00000 0.00012 0.00009 0.00021 3.13731 D120 -0.00298 0.00000 0.00009 0.00000 0.00009 -0.00289 D121 0.00184 -0.00000 -0.00005 -0.00003 -0.00008 0.00176 D122 -3.14126 0.00000 -0.00001 0.00005 0.00004 -3.14123 D123 -3.14112 -0.00000 0.00000 -0.00007 -0.00006 -3.14118 D124 -0.00104 0.00000 0.00004 0.00002 0.00006 -0.00098 Item Value Threshold Converged? Maximum Force 0.000177 0.000002 NO RMS Force 0.000034 0.000001 NO Maximum Displacement 0.023758 0.000006 NO RMS Displacement 0.004311 0.000004 NO Predicted change in Energy=-1.229116D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751465 -1.705952 2.573199 2 9 0 -3.567549 -1.132646 1.739322 3 9 0 -7.011371 -1.119098 -1.428109 4 8 0 -0.872422 0.275514 -1.263231 5 7 0 -2.124492 2.044791 0.710957 6 7 0 1.549044 -1.020070 0.236881 7 7 0 -1.815161 2.736633 -0.408128 8 7 0 -3.477282 3.766600 0.713315 9 7 0 8.652924 0.954627 -1.662283 10 6 0 -1.560368 -0.214528 -0.138992 11 6 0 -0.887722 -1.564603 0.266591 12 6 0 -1.434810 0.806593 1.016634 13 6 0 -3.037763 -0.462601 -0.473747 14 6 0 -0.807127 -2.525267 -0.923016 15 6 0 0.477448 -1.382536 0.875689 16 6 0 -3.968214 -0.905316 0.468202 17 6 0 -3.519601 -0.255547 -1.768537 18 6 0 2.651532 -0.969165 1.061006 19 6 0 -5.303905 -1.133103 0.179583 20 6 0 -4.851806 -0.470524 -2.109604 21 6 0 -3.116506 2.670301 1.363200 22 6 0 2.404578 -1.309873 2.368765 23 6 0 -5.722802 -0.906169 -1.123119 24 6 0 3.947126 -0.565703 0.495310 25 6 0 -2.656939 3.757201 -0.363186 26 6 0 5.128394 -0.605189 1.252433 27 6 0 4.013897 -0.127497 -0.835938 28 6 0 6.338392 -0.215008 0.703040 29 6 0 5.218952 0.264330 -1.397246 30 6 0 6.390987 0.223764 -0.628788 31 6 0 7.636804 0.626556 -1.200443 32 1 0 -1.528698 -2.007970 1.034597 33 1 0 -0.376262 1.030576 1.171206 34 1 0 -1.856552 0.415288 1.942271 35 1 0 -0.153659 -2.118359 -1.696054 36 1 0 -1.798775 -2.692056 -1.351353 37 1 0 -0.406452 -3.489174 -0.598546 38 1 0 -1.069887 1.230577 -1.327591 39 1 0 -2.816086 0.076816 -2.523435 40 1 0 -5.988582 -1.475109 0.946440 41 1 0 -5.212200 -0.306316 -3.118808 42 1 0 -3.531398 2.302968 2.291566 43 1 0 3.087472 -1.344106 3.205638 44 1 0 -2.669607 4.516491 -1.133238 45 1 0 5.109856 -0.950010 2.280922 46 1 0 3.102906 -0.097719 -1.422915 47 1 0 7.245086 -0.250652 1.297441 48 1 0 5.258732 0.603057 -2.427120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435979 0.000000 3 F 8.753084 4.678965 0.000000 4 O 4.613178 4.273401 6.297525 0.000000 5 N 5.080073 3.638139 6.202207 2.931797 0.000000 6 N 2.562215 5.333810 8.721393 3.129277 4.807597 7 N 5.934007 4.759593 6.550391 2.770751 1.351548 8 N 7.161724 5.006341 6.398869 4.783274 2.189674 9 N 9.351527 12.855645 15.802700 9.557858 11.089339 10 C 3.863276 2.898238 5.673931 1.406174 2.478945 11 C 2.833258 3.088203 6.369424 2.393036 3.841195 12 C 3.676354 2.971785 6.386163 2.407511 1.449907 13 C 5.018769 2.372195 4.139004 2.420083 2.919691 14 C 3.914588 4.080118 6.381619 2.822125 5.028990 15 C 1.749635 4.143707 7.839597 3.024278 4.306251 16 C 5.229474 1.352021 3.592005 3.738468 3.487315 17 C 6.260698 3.616169 3.613042 2.746801 3.658656 18 C 2.537683 6.258099 9.979472 4.401086 5.658345 19 C 6.536441 2.334036 2.345273 4.868671 4.526592 20 C 7.406184 4.111199 2.355590 4.136232 4.660537 21 C 5.964636 3.848028 6.109086 4.203458 1.341930 22 C 1.712149 6.007821 10.154444 5.142332 5.874910 23 C 7.497903 3.590262 1.341182 4.994216 5.001982 24 C 3.978699 7.638019 11.139769 5.198862 6.612544 25 C 7.077119 5.400034 6.623703 4.014564 2.090367 26 C 4.702511 8.725520 12.442801 6.566125 7.740797 27 C 4.975661 8.069734 11.085597 4.921495 6.692648 28 C 6.077348 10.002180 13.548998 7.490172 8.759404 29 C 6.293242 9.433568 12.308356 6.092858 7.844790 30 C 6.766146 10.325708 13.493161 7.291249 8.810474 31 C 8.190779 11.716422 14.753581 8.516695 10.047276 32 H 2.767247 2.328034 6.075748 3.305301 4.109086 33 H 3.275047 3.896999 7.443266 2.596685 2.072865 34 H 3.420451 2.316204 6.347122 3.356083 2.059904 35 H 4.383589 4.942478 6.935311 2.536649 5.197086 36 H 4.783120 3.887492 5.445295 3.110044 5.176575 37 H 3.818458 4.583818 7.066143 3.851209 5.940641 38 H 5.211208 4.607504 6.390016 0.977384 2.435325 39 H 6.471581 4.494285 4.497818 2.324957 3.848703 40 H 6.937425 2.570475 2.609851 5.841440 5.232240 41 H 8.362010 5.195106 2.599248 4.755561 5.452407 42 H 5.873131 3.479903 6.136508 4.880297 2.131751 43 H 2.447007 6.817925 11.113454 6.186657 6.698703 44 H 8.010007 6.400833 7.120234 4.607891 3.131695 45 H 4.433108 8.696208 12.677130 7.060494 7.985575 46 H 4.907608 7.454247 10.165719 3.996003 6.038994 47 H 6.775882 10.857544 14.540612 8.528062 9.664472 48 H 7.116893 9.913382 12.430577 6.249237 8.150958 6 7 8 9 10 6 N 0.000000 7 N 5.083968 0.000000 8 N 6.957238 2.254132 0.000000 9 N 7.613893 10.692487 12.676457 0.000000 10 C 3.233980 2.974341 4.500041 10.392242 0.000000 11 C 2.497044 4.451519 5.943661 10.054402 1.561939 12 C 3.584425 2.428922 3.609063 10.438434 1.547232 13 C 4.674886 3.425515 4.414571 11.836102 1.535023 14 C 3.026966 5.382270 7.028150 10.106867 2.553738 15 C 1.299144 4.885877 6.494602 8.873672 2.558616 16 C 5.523297 4.320576 4.704029 12.934121 2.577516 17 C 5.504304 3.702562 4.726420 12.232995 2.548664 18 C 1.377408 5.986873 7.753111 6.865420 4.444050 19 C 6.854121 5.243242 5.256283 14.231802 3.867730 20 C 6.839508 4.733084 5.273652 13.587085 3.844789 21 C 6.054321 2.198977 1.324531 12.272595 3.605605 22 C 2.315352 6.472368 7.944015 7.772975 4.817616 23 C 7.398805 5.389886 5.499966 14.505680 4.332750 24 C 2.454391 6.702655 8.598733 5.395474 5.555012 25 C 6.393176 1.323695 1.353479 11.724124 4.126423 26 C 3.743690 7.882778 9.667515 4.832278 6.843115 27 C 2.832512 6.508777 8.583818 4.834709 5.618340 28 C 4.878860 8.742272 10.592486 3.509966 7.943515 29 C 4.217616 7.521262 9.609623 3.512680 6.911707 30 C 5.073551 8.585108 10.570510 2.592032 7.978475 31 C 6.468238 9.716987 11.706633 1.163369 9.296348 32 H 3.329384 4.967371 6.102939 10.941462 2.143537 33 H 2.963936 2.734110 4.160747 9.463648 2.160789 34 H 4.070220 3.303744 3.920253 11.123524 2.194550 35 H 2.800299 5.290585 7.175255 9.327394 2.833345 36 H 4.065209 5.510046 6.985305 11.073979 2.768538 37 H 3.258585 6.386031 7.987317 10.146487 3.502287 38 H 3.791014 1.915476 4.048735 9.732483 1.934339 39 H 5.279855 3.542739 4.952599 11.534744 2.710586 40 H 7.584612 6.082028 5.816914 15.069265 4.730360 41 H 7.581854 5.305393 5.855233 13.998325 4.714191 42 H 6.408994 3.228293 2.153142 12.880553 4.016262 43 H 3.359357 7.331272 8.684871 7.743067 5.836516 44 H 7.094207 2.103274 2.150450 11.881351 4.959988 45 H 4.106384 8.293262 9.921831 5.632925 7.133639 46 H 2.453598 5.766345 7.924350 5.653975 4.838206 47 H 5.844800 9.691281 11.465108 3.492087 8.921921 48 H 4.846981 7.659533 9.807562 3.497016 7.239068 11 12 13 14 15 11 C 0.000000 12 C 2.546457 0.000000 13 C 2.526892 2.530127 0.000000 14 C 1.531188 3.906087 3.071184 0.000000 15 C 1.505934 2.910135 3.876076 2.488233 0.000000 16 C 3.156697 3.106372 1.396066 3.814734 4.489732 17 C 3.575215 3.637536 1.396968 3.636488 4.923254 18 C 3.675862 4.455724 5.914402 4.280201 2.220779 19 C 4.438067 4.408285 2.451900 4.834755 5.828450 20 C 4.749450 4.804191 2.442712 4.689284 6.176138 21 C 4.909627 2.534091 3.632582 6.128127 5.438719 22 C 3.914494 4.587874 6.198130 4.756895 2.438932 23 C 5.073739 5.089103 2.797833 5.179322 6.531865 24 C 4.942254 5.578550 7.052544 5.334273 3.584770 25 C 5.643434 3.479021 4.238394 6.573022 6.146226 26 C 6.171386 6.717468 8.347823 6.606791 4.730487 27 C 5.225582 5.830348 7.068902 5.385087 4.124471 28 C 7.364008 7.846316 9.452957 7.683736 5.978595 29 C 6.588234 7.098832 8.339941 6.657356 5.510015 30 C 7.548481 8.018118 9.454970 7.710810 6.309802 31 C 8.923055 9.340344 10.754568 9.017257 7.720308 32 H 1.094193 2.816187 2.634491 2.149537 2.107378 33 H 2.795509 1.092971 3.466848 4.149147 2.576676 34 H 2.768845 1.089858 2.828973 4.237691 3.133261 35 H 2.167365 4.189913 3.543110 1.090955 2.748380 36 H 2.172306 4.240328 2.697361 1.093004 3.443218 37 H 2.164268 4.703184 4.012420 1.093132 2.718928 38 H 3.222985 2.410045 2.732844 3.786699 3.751939 39 H 3.767903 3.869442 2.131041 3.656241 4.952890 40 H 5.146744 5.093911 3.427745 5.607599 6.467079 41 H 5.634299 5.710439 3.427674 5.399066 7.034653 42 H 5.103690 2.874068 3.941954 6.408357 5.626588 43 H 4.948614 5.465188 7.199543 5.797312 3.498909 44 H 6.489557 4.462064 5.036053 7.286933 6.981280 45 H 6.356586 6.893238 8.614491 6.910668 4.860140 46 H 4.575073 5.230684 6.224297 4.629390 3.718517 47 H 8.302511 8.748556 10.436427 8.656930 6.874589 48 H 7.052214 7.530230 8.589710 6.988804 6.140994 16 17 18 19 20 16 C 0.000000 17 C 2.372014 0.000000 18 C 6.646542 6.826305 0.000000 19 C 1.385374 2.783706 8.005796 0.000000 20 C 2.759503 1.391874 8.160974 2.425650 0.000000 21 C 3.783050 4.304747 6.826954 4.544397 4.993637 22 C 6.662453 7.302380 1.373790 8.015266 8.568279 23 C 2.368730 2.386204 8.654700 1.387085 1.386207 24 C 7.922669 7.808535 1.470156 9.273792 9.176919 25 C 4.914236 4.338357 7.248912 5.587137 5.073566 26 C 9.135281 9.167132 2.510770 10.500598 10.532132 27 C 8.125261 7.592083 2.482507 9.426768 8.963291 28 C 10.332366 10.163186 3.780189 11.690166 11.541091 29 C 9.447327 8.761874 3.762468 10.731717 10.122630 30 C 10.478132 9.987418 4.273408 11.801062 11.361129 31 C 11.824020 11.205633 5.702054 13.132511 12.569628 32 H 2.736400 3.859047 4.307451 3.968455 4.826260 33 H 4.140532 4.491857 3.630240 5.472339 5.748696 34 H 2.894130 4.121388 4.797516 4.169991 5.116043 35 H 4.550418 3.847712 4.097697 5.569002 4.995896 36 H 3.348087 3.011953 5.347248 4.130380 3.851123 37 H 4.527739 4.638633 4.296024 5.490137 5.581820 38 H 4.023332 2.898981 4.938950 5.077939 4.219976 39 H 3.352890 1.084099 6.620962 3.867746 2.148254 40 H 2.152966 3.867079 8.655673 1.083430 3.411869 41 H 3.843558 2.165803 8.930201 3.401671 1.084131 42 H 3.715986 4.799017 7.102799 4.405546 5.367124 43 H 7.580817 8.341510 2.220376 8.922822 9.594117 44 H 5.800602 4.888603 7.951205 6.370317 5.530425 45 H 9.257392 9.557610 2.744434 10.625233 10.896849 46 H 7.364053 6.633397 2.670772 8.620586 7.992995 47 H 11.262962 11.192798 4.655417 12.629550 12.569451 48 H 9.787471 8.844775 4.629946 11.017189 10.172333 21 22 23 24 25 21 C 0.000000 22 C 6.880066 0.000000 23 C 5.075992 8.854972 0.000000 24 C 7.817919 2.538322 9.810339 0.000000 25 C 2.091163 7.665360 5.632410 7.939659 0.000000 26 C 8.872400 3.026871 11.112258 1.403633 9.069293 27 C 7.969098 3.775982 9.772006 1.403105 7.733978 28 C 9.907367 4.410018 12.218222 2.425755 9.890969 29 C 9.104319 4.957989 11.007597 2.426575 8.677505 30 C 10.017285 5.218125 12.176412 2.803446 9.717031 31 C 11.242013 6.623080 13.447464 4.232113 10.791806 32 H 4.951297 4.211651 4.843574 5.688200 6.038537 33 H 3.199141 3.826868 6.131916 4.657964 3.871735 34 H 2.647242 4.616850 5.107911 6.061248 4.138131 35 H 6.408492 4.870419 5.728264 4.901965 6.524198 36 H 6.153055 5.780821 4.317345 6.398979 6.580717 37 H 7.009420 4.632081 5.933857 5.356944 7.591445 38 H 3.674481 5.673521 5.124169 5.632053 3.135704 39 H 4.682131 7.287788 3.372854 7.434157 4.270508 40 H 5.060329 8.514425 2.162732 9.987434 6.339719 41 H 5.774130 9.441180 2.145532 9.849994 5.534888 42 H 1.081171 6.949417 5.173092 8.208784 3.150743 43 H 7.615733 1.080682 9.826029 2.948015 8.471015 44 H 3.136932 8.482801 6.223130 8.500708 1.081509 45 H 9.034484 2.730521 11.354994 2.165188 9.458977 46 H 7.355642 4.041512 8.867727 2.147395 7.011366 47 H 10.765635 5.069537 13.208139 3.408696 10.810674 48 H 9.422560 5.899662 11.161194 3.409825 8.767342 26 27 28 29 30 26 C 0.000000 27 C 2.414868 0.000000 28 C 1.384980 2.789156 0.000000 29 C 2.790173 1.385913 2.427779 0.000000 30 C 2.412529 2.411816 1.403229 1.402084 0.000000 31 C 3.718322 3.718456 2.453029 2.452743 1.428667 32 H 6.806770 6.144546 8.075627 7.523829 8.394576 33 H 5.743131 4.964197 6.845234 6.204071 7.048871 34 H 7.092723 6.517302 8.312044 7.825466 8.641119 35 H 6.235651 4.698069 7.178100 5.884849 7.032566 36 H 7.688978 6.374149 8.750416 7.615171 8.723321 37 H 6.509840 5.558481 7.609678 6.809691 7.745450 38 H 6.960262 5.284974 7.816379 6.363017 7.560863 39 H 8.822532 7.038327 9.710806 8.115744 9.401142 40 H 11.155157 10.249025 12.393602 11.581336 12.594493 41 H 11.230536 9.506015 12.166800 10.587651 11.879189 42 H 9.193974 8.521732 10.309043 9.712466 10.550132 43 H 2.919995 4.321197 4.255155 5.321355 5.298514 44 H 9.629738 8.143970 10.339394 8.965486 10.038743 45 H 1.084912 3.404772 2.130549 3.874977 3.389019 46 H 3.393761 1.084128 3.873217 2.146949 3.397862 47 H 2.146651 3.873895 1.084748 3.410537 2.159841 48 H 3.875043 2.148298 3.410689 1.084877 2.158672 31 32 33 34 35 31 C 0.000000 32 H 9.795028 0.000000 33 H 8.366432 3.252619 0.000000 34 H 10.002255 2.608360 1.778870 0.000000 35 H 8.274751 3.059310 4.264566 4.749381 0.000000 36 H 10.003305 2.496733 4.716443 4.528453 1.776051 37 H 9.055135 2.473976 4.853974 4.878869 1.774136 38 H 8.728544 4.034678 2.600981 3.460568 3.491506 39 H 10.550613 4.320104 4.529102 4.580153 3.548503 40 H 13.952679 4.492469 6.150375 4.651769 6.437614 41 H 13.024871 5.806426 6.601348 6.115194 5.558468 42 H 11.820881 4.916804 3.581770 2.547636 6.845317 43 H 6.632759 5.144236 4.666420 5.397679 5.927139 44 H 11.016271 6.969203 4.766708 5.190345 7.118146 45 H 4.581586 6.836886 5.937312 7.107008 6.699699 46 H 4.596770 5.580339 4.484097 6.015304 3.842240 47 H 2.676259 8.951902 7.729323 9.148722 8.196998 48 H 2.675914 8.054201 6.699543 8.351892 6.102011 36 37 38 39 40 36 H 0.000000 37 H 1.772196 0.000000 38 H 3.989849 4.821587 0.000000 39 H 3.174170 4.714639 2.410481 0.000000 40 H 4.931054 6.132178 6.056856 4.951085 0.000000 41 H 4.524060 6.291066 4.767521 2.498524 4.300591 42 H 6.420522 7.187972 4.506368 5.352724 4.703295 43 H 6.816051 5.592910 6.668043 8.348251 9.353924 44 H 7.264233 8.336573 3.659797 4.654548 7.158207 45 H 7.997333 6.720739 7.481013 9.325061 11.190705 46 H 5.546367 4.949459 4.380144 6.022962 9.495589 47 H 9.734886 8.522255 8.844412 10.767243 13.294829 48 H 7.862789 7.223873 6.454004 8.092520 11.924837 41 42 43 44 45 41 H 0.000000 42 H 6.237435 0.000000 43 H 10.486190 7.612235 0.000000 44 H 5.802305 4.167931 9.290663 0.000000 45 H 11.666887 9.233269 2.258417 10.102434 0.000000 46 H 8.488849 7.973372 4.793457 7.395726 4.297983 47 H 13.217047 11.119437 4.703469 11.266544 2.452661 48 H 10.533081 10.120379 6.343010 8.935752 4.959823 46 47 48 46 H 0.000000 47 H 4.957962 0.000000 48 H 2.479334 4.306597 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741321 0.0624438 0.0594771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8070189212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000045 -0.000163 0.000172 Rot= 1.000000 -0.000039 0.000013 0.000023 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2634. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3443 496. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1627 722. Error on total polarization charges = 0.01052 SCF Done: E(RAPF) = -1794.20956738 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000041836 -0.000050390 0.000117152 2 9 -0.000006063 0.000020029 0.000037323 3 9 0.000071185 0.000008345 0.000009525 4 8 -0.000017505 -0.000095509 0.000023420 5 7 0.000021696 -0.000111308 -0.000099034 6 7 -0.000070938 -0.000000075 -0.000028343 7 7 -0.000040220 -0.000015716 0.000035770 8 7 -0.000084855 0.000020760 0.000039341 9 7 0.000013297 0.000030013 -0.000156657 10 6 0.000044589 0.000115209 -0.000127844 11 6 0.000010894 -0.000085959 0.000080816 12 6 0.000019605 0.000027959 0.000078136 13 6 0.000003550 -0.000057427 0.000118528 14 6 0.000003114 0.000002104 -0.000013718 15 6 0.000012603 0.000033704 -0.000125581 16 6 -0.000034822 0.000023402 -0.000101136 17 6 -0.000070649 -0.000000394 -0.000070229 18 6 0.000050166 -0.000025713 0.000042786 19 6 0.000068182 -0.000007232 0.000059803 20 6 0.000081861 0.000030785 -0.000005586 21 6 -0.000009348 0.000113955 0.000024781 22 6 -0.000034679 0.000015573 -0.000046395 23 6 -0.000135282 -0.000011339 -0.000019033 24 6 -0.000014359 -0.000000495 0.000021433 25 6 0.000048465 0.000002213 0.000049132 26 6 0.000006918 -0.000009852 0.000049026 27 6 0.000022289 0.000023842 -0.000101254 28 6 0.000086613 -0.000010501 0.000051162 29 6 -0.000058749 -0.000004055 -0.000024477 30 6 -0.000058275 0.000026990 -0.000174014 31 6 0.000002042 -0.000053945 0.000322846 32 1 0.000021394 0.000037750 -0.000036093 33 1 -0.000005636 -0.000007221 0.000015044 34 1 -0.000010169 0.000001425 -0.000017030 35 1 0.000006725 0.000000574 -0.000016422 36 1 0.000010463 0.000008597 0.000007409 37 1 -0.000010445 0.000013231 0.000002940 38 1 0.000021609 0.000024448 0.000008734 39 1 -0.000006629 -0.000003931 0.000001726 40 1 -0.000011388 -0.000002837 0.000001264 41 1 -0.000013833 0.000003165 -0.000011011 42 1 0.000012675 -0.000022862 -0.000025219 43 1 -0.000000298 -0.000010997 0.000003077 44 1 0.000000470 -0.000011215 0.000011084 45 1 0.000012227 0.000017297 -0.000023553 46 1 0.000014249 0.000001381 0.000012164 47 1 -0.000006492 -0.000005648 0.000002082 48 1 -0.000008082 0.000001875 -0.000003876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322846 RMS 0.000056073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293949 RMS 0.000032640 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -6.76D-07 DEPred=-1.23D-06 R= 5.50D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 4.2426D-01 5.9780D-02 Trust test= 5.50D-01 RLast= 1.99D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00148 0.00332 0.00376 0.00674 0.00732 Eigenvalues --- 0.00960 0.01142 0.01273 0.01481 0.01612 Eigenvalues --- 0.01686 0.01694 0.01784 0.01806 0.01974 Eigenvalues --- 0.02061 0.02065 0.02128 0.02135 0.02158 Eigenvalues --- 0.02171 0.02172 0.02173 0.02181 0.02203 Eigenvalues --- 0.02208 0.02226 0.02234 0.02261 0.02262 Eigenvalues --- 0.02273 0.02383 0.02474 0.02503 0.02539 Eigenvalues --- 0.02835 0.03059 0.03820 0.04787 0.04884 Eigenvalues --- 0.04930 0.05470 0.05598 0.05678 0.05835 Eigenvalues --- 0.06297 0.06607 0.07732 0.09343 0.12807 Eigenvalues --- 0.14699 0.15973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16009 Eigenvalues --- 0.16012 0.16057 0.16093 0.16180 0.17067 Eigenvalues --- 0.17156 0.18600 0.18867 0.21956 0.22316 Eigenvalues --- 0.22603 0.23103 0.23357 0.23654 0.24119 Eigenvalues --- 0.24278 0.24562 0.24698 0.24946 0.24990 Eigenvalues --- 0.25000 0.25074 0.25101 0.25430 0.25806 Eigenvalues --- 0.26967 0.27523 0.28952 0.29283 0.30062 Eigenvalues --- 0.31539 0.31717 0.33032 0.33144 0.34418 Eigenvalues --- 0.34446 0.34509 0.34572 0.34785 0.35055 Eigenvalues --- 0.35363 0.35394 0.35403 0.35473 0.35485 Eigenvalues --- 0.35549 0.35615 0.35764 0.35852 0.35978 Eigenvalues --- 0.36187 0.39794 0.41202 0.41593 0.42284 Eigenvalues --- 0.42856 0.43074 0.44817 0.45579 0.46099 Eigenvalues --- 0.46611 0.46802 0.47315 0.47499 0.47696 Eigenvalues --- 0.47770 0.48045 0.48510 0.50164 0.52126 Eigenvalues --- 0.52691 0.53530 0.55589 0.56861 0.60278 Eigenvalues --- 0.62614 0.64905 1.26405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.03078385D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72850 0.91954 -0.29661 -0.26721 -0.09521 RFO-DIIS coefs: 0.04893 -0.02807 -0.00986 Iteration 1 RMS(Cart)= 0.00268365 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30633 0.00010 -0.00045 0.00042 -0.00003 3.30630 R2 3.23549 -0.00002 0.00008 -0.00004 0.00004 3.23553 R3 2.55495 0.00003 -0.00010 0.00010 0.00000 2.55495 R4 2.53447 -0.00007 0.00013 -0.00017 -0.00004 2.53443 R5 2.65728 -0.00005 0.00024 -0.00023 0.00001 2.65729 R6 1.84699 0.00002 0.00009 -0.00005 0.00005 1.84704 R7 2.55405 -0.00006 0.00019 -0.00022 -0.00003 2.55403 R8 2.73993 0.00001 0.00029 -0.00024 0.00005 2.73998 R9 2.53588 0.00008 -0.00022 0.00025 0.00004 2.53592 R10 2.45503 -0.00002 0.00005 -0.00005 -0.00000 2.45503 R11 2.60292 0.00005 -0.00015 0.00015 -0.00000 2.60292 R12 2.50142 0.00002 0.00000 -0.00001 -0.00000 2.50142 R13 2.50300 -0.00002 0.00015 -0.00020 -0.00004 2.50296 R14 2.55771 0.00002 -0.00017 0.00015 -0.00002 2.55769 R15 2.19845 0.00008 -0.00007 0.00007 0.00000 2.19845 R16 2.95164 0.00006 -0.00017 0.00029 0.00012 2.95176 R17 2.92384 0.00005 -0.00006 0.00008 0.00003 2.92387 R18 2.90077 0.00005 -0.00039 0.00049 0.00010 2.90088 R19 2.89353 -0.00001 -0.00013 0.00016 0.00003 2.89355 R20 2.84580 -0.00001 0.00006 -0.00004 0.00002 2.84583 R21 2.06773 -0.00005 0.00013 -0.00017 -0.00004 2.06769 R22 2.06542 -0.00001 -0.00000 0.00001 0.00001 2.06543 R23 2.05953 -0.00001 0.00016 -0.00016 -0.00001 2.05952 R24 2.63818 -0.00003 0.00001 0.00005 0.00006 2.63824 R25 2.63989 0.00008 -0.00025 0.00025 0.00000 2.63989 R26 2.06161 0.00001 -0.00008 0.00007 -0.00001 2.06160 R27 2.06548 -0.00001 0.00009 -0.00011 -0.00002 2.06546 R28 2.06572 -0.00001 0.00004 -0.00006 -0.00002 2.06570 R29 2.61798 -0.00003 0.00005 -0.00010 -0.00005 2.61793 R30 2.63026 -0.00004 0.00011 -0.00010 0.00001 2.63027 R31 2.04865 -0.00001 0.00002 -0.00002 -0.00000 2.04865 R32 2.59609 -0.00001 0.00006 -0.00006 -0.00000 2.59609 R33 2.77819 0.00002 -0.00004 0.00009 0.00006 2.77825 R34 2.62121 0.00004 -0.00006 0.00011 0.00005 2.62127 R35 2.04739 0.00001 -0.00003 0.00004 0.00001 2.04740 R36 2.61955 0.00004 -0.00011 0.00009 -0.00002 2.61953 R37 2.04871 0.00002 -0.00006 0.00007 0.00002 2.04873 R38 2.04312 -0.00002 0.00008 -0.00008 -0.00001 2.04311 R39 2.04219 0.00000 -0.00004 0.00004 0.00000 2.04219 R40 2.65248 0.00005 -0.00009 0.00012 0.00003 2.65251 R41 2.65148 0.00007 -0.00025 0.00033 0.00008 2.65157 R42 2.04376 -0.00001 0.00006 -0.00007 -0.00001 2.04375 R43 2.61723 -0.00000 0.00001 -0.00006 -0.00005 2.61719 R44 2.05019 -0.00003 0.00007 -0.00007 -0.00000 2.05019 R45 2.61900 -0.00004 0.00012 -0.00016 -0.00004 2.61896 R46 2.04870 -0.00002 0.00006 -0.00009 -0.00003 2.04868 R47 2.65172 0.00004 -0.00015 0.00021 0.00006 2.65177 R48 2.04988 -0.00000 0.00000 0.00001 0.00001 2.04989 R49 2.64956 0.00005 -0.00012 0.00013 0.00001 2.64957 R50 2.05012 0.00000 -0.00002 0.00004 0.00002 2.05014 R51 2.69979 -0.00006 0.00017 -0.00021 -0.00004 2.69975 A1 1.56340 -0.00002 0.00011 -0.00011 0.00001 1.56341 A2 1.86956 0.00002 0.00012 -0.00035 -0.00023 1.86933 A3 2.09768 0.00008 0.00035 -0.00018 0.00017 2.09785 A4 1.91032 -0.00004 -0.00027 0.00028 0.00001 1.91033 A5 2.27474 -0.00004 -0.00006 -0.00007 -0.00014 2.27461 A6 1.95662 -0.00001 0.00004 -0.00002 0.00002 1.95664 A7 1.79364 0.00001 0.00052 -0.00055 -0.00003 1.79362 A8 1.79200 -0.00007 0.00048 -0.00048 -0.00001 1.79200 A9 1.87354 -0.00005 0.00002 -0.00017 -0.00015 1.87339 A10 1.90440 0.00007 0.00008 -0.00009 -0.00001 1.90439 A11 1.93139 0.00001 0.00007 0.00005 0.00012 1.93151 A12 1.91937 -0.00002 0.00051 -0.00047 0.00004 1.91941 A13 1.90861 0.00003 -0.00034 0.00032 -0.00002 1.90859 A14 1.92585 -0.00005 -0.00032 0.00033 0.00002 1.92587 A15 1.94252 -0.00001 -0.00030 0.00025 -0.00005 1.94248 A16 1.97243 0.00002 0.00028 -0.00028 0.00000 1.97243 A17 1.85482 -0.00001 0.00027 -0.00025 0.00002 1.85484 A18 1.92024 -0.00002 0.00022 -0.00018 0.00003 1.92027 A19 1.89856 0.00001 -0.00029 0.00033 0.00003 1.89859 A20 1.87144 0.00001 -0.00020 0.00015 -0.00004 1.87140 A21 1.94715 0.00008 0.00026 -0.00014 0.00012 1.94727 A22 1.89178 -0.00000 0.00010 0.00003 0.00012 1.89191 A23 1.87717 -0.00005 -0.00013 -0.00008 -0.00021 1.87696 A24 1.89597 -0.00001 -0.00007 0.00013 0.00006 1.89602 A25 1.94550 -0.00003 -0.00014 0.00005 -0.00009 1.94541 A26 1.90524 0.00001 -0.00001 0.00002 0.00001 1.90525 A27 2.14786 0.00003 -0.00047 0.00044 -0.00003 2.14783 A28 2.10615 -0.00000 0.00026 -0.00022 0.00004 2.10619 A29 2.02917 -0.00003 0.00021 -0.00022 -0.00001 2.02916 A30 1.92627 0.00002 -0.00016 0.00017 0.00001 1.92628 A31 1.93099 -0.00001 -0.00005 0.00001 -0.00004 1.93095 A32 1.91975 -0.00002 0.00011 -0.00013 -0.00002 1.91973 A33 1.89935 -0.00000 -0.00001 0.00002 0.00001 1.89935 A34 1.89617 0.00000 0.00004 -0.00000 0.00004 1.89621 A35 1.89053 0.00001 0.00007 -0.00006 0.00000 1.89053 A36 1.98172 0.00000 -0.00001 -0.00000 -0.00001 1.98171 A37 2.10836 0.00001 -0.00001 0.00007 0.00006 2.10842 A38 2.19272 -0.00002 0.00002 -0.00007 -0.00005 2.19266 A39 2.08306 -0.00000 -0.00014 0.00017 0.00003 2.08309 A40 2.04198 -0.00003 0.00030 -0.00031 -0.00002 2.04196 A41 2.15814 0.00003 -0.00016 0.00015 -0.00001 2.15813 A42 2.13454 0.00001 -0.00010 0.00012 0.00001 2.13456 A43 2.05671 -0.00000 0.00011 -0.00011 -0.00000 2.05670 A44 2.09190 -0.00001 -0.00000 -0.00001 -0.00001 2.09189 A45 2.00040 -0.00001 0.00001 -0.00002 -0.00001 2.00039 A46 2.07749 0.00002 -0.00013 0.00018 0.00005 2.07753 A47 2.20529 -0.00002 0.00013 -0.00016 -0.00003 2.20526 A48 2.04871 0.00000 -0.00001 0.00002 0.00002 2.04872 A49 2.11033 0.00001 -0.00003 0.00006 0.00004 2.11036 A50 2.12415 -0.00001 0.00003 -0.00008 -0.00005 2.12410 A51 2.06639 0.00000 -0.00002 0.00001 -0.00001 2.06638 A52 2.12103 0.00001 -0.00006 0.00008 0.00002 2.12105 A53 2.09577 -0.00001 0.00008 -0.00009 -0.00001 2.09576 A54 1.92696 0.00006 -0.00010 0.00010 -0.00000 1.92696 A55 2.14440 -0.00005 0.00013 -0.00014 -0.00001 2.14439 A56 2.21179 -0.00000 -0.00002 0.00004 0.00002 2.21181 A57 1.92261 0.00004 -0.00015 0.00015 -0.00001 1.92260 A58 2.10636 -0.00003 0.00007 -0.00006 0.00001 2.10637 A59 2.25420 -0.00001 0.00008 -0.00008 0.00000 2.25420 A60 2.06888 0.00002 -0.00010 0.00008 -0.00001 2.06887 A61 2.08489 0.00000 0.00002 0.00000 0.00002 2.08491 A62 2.12941 -0.00002 0.00008 -0.00008 -0.00000 2.12941 A63 2.12513 -0.00003 0.00023 -0.00027 -0.00004 2.12509 A64 2.08602 0.00001 -0.00011 0.00013 0.00002 2.08604 A65 2.07204 0.00002 -0.00012 0.00014 0.00002 2.07206 A66 2.00181 0.00004 -0.00062 0.00066 0.00003 2.00184 A67 2.12300 -0.00003 0.00036 -0.00041 -0.00005 2.12295 A68 2.15836 -0.00002 0.00027 -0.00025 0.00002 2.15838 A69 2.10989 -0.00000 0.00007 -0.00008 -0.00001 2.10988 A70 2.10123 0.00001 -0.00004 0.00010 0.00005 2.10129 A71 2.07204 -0.00001 -0.00003 -0.00002 -0.00005 2.07200 A72 2.11057 -0.00001 -0.00000 -0.00002 -0.00002 2.11055 A73 2.07406 0.00000 -0.00005 0.00004 -0.00001 2.07406 A74 2.09855 0.00001 0.00005 -0.00003 0.00003 2.09857 A75 2.09132 -0.00003 0.00014 -0.00015 -0.00001 2.09130 A76 2.09859 0.00001 0.00005 -0.00005 -0.00000 2.09859 A77 2.09327 0.00003 -0.00019 0.00020 0.00002 2.09329 A78 2.09057 -0.00002 0.00019 -0.00020 -0.00001 2.09056 A79 2.09975 0.00000 -0.00004 0.00002 -0.00002 2.09973 A80 2.09287 0.00002 -0.00015 0.00018 0.00003 2.09289 A81 2.09198 0.00005 -0.00027 0.00030 0.00003 2.09201 A82 2.09510 -0.00009 0.00013 -0.00020 -0.00008 2.09503 A83 2.09610 0.00004 0.00015 -0.00010 0.00005 2.09614 A84 3.13823 0.00029 0.00186 0.00192 0.00378 3.14201 A85 3.14062 0.00004 0.00050 -0.00010 0.00040 3.14102 D1 0.00646 0.00001 0.00043 -0.00040 0.00003 0.00649 D2 3.11959 0.00001 0.00055 -0.00049 0.00006 3.11965 D3 -0.00405 -0.00001 -0.00011 0.00004 -0.00007 -0.00412 D4 3.13215 -0.00000 0.00003 0.00026 0.00029 3.13244 D5 -2.80474 0.00002 -0.00267 0.00113 -0.00153 -2.80627 D6 -0.72534 0.00001 -0.00201 0.00043 -0.00157 -0.72692 D7 1.39687 0.00001 -0.00231 0.00082 -0.00149 1.39539 D8 3.11162 0.00002 0.00103 0.00006 0.00110 3.11271 D9 -0.00112 0.00001 0.00050 -0.00086 -0.00036 -0.00148 D10 -0.98140 -0.00003 0.00228 -0.00091 0.00137 -0.98003 D11 1.10538 0.00001 0.00241 -0.00082 0.00159 1.10698 D12 -3.12000 -0.00001 0.00238 -0.00082 0.00156 -3.11844 D13 2.12450 -0.00001 0.00294 0.00024 0.00318 2.12767 D14 -2.07190 0.00003 0.00307 0.00033 0.00340 -2.06850 D15 -0.01409 0.00001 0.00303 0.00033 0.00336 -0.01073 D16 -0.00412 0.00001 -0.00029 0.00074 0.00046 -0.00367 D17 -3.13808 -0.00001 -0.00030 0.00029 -0.00000 -3.13808 D18 -3.11300 -0.00002 -0.00090 -0.00030 -0.00120 -3.11420 D19 0.03623 -0.00003 -0.00091 -0.00075 -0.00166 0.03457 D20 -0.00692 -0.00001 -0.00063 0.00064 0.00001 -0.00691 D21 -3.11843 -0.00000 -0.00076 0.00074 -0.00002 -3.11845 D22 0.00376 -0.00000 0.00056 -0.00062 -0.00006 0.00369 D23 -3.13403 0.00000 0.00011 -0.00027 -0.00016 -3.13419 D24 0.00609 -0.00002 -0.00057 0.00073 0.00016 0.00625 D25 -3.14053 0.00001 -0.00011 0.00036 0.00025 -3.14028 D26 0.00728 -0.00002 -0.00005 -0.00028 -0.00033 0.00695 D27 3.14087 -0.00000 -0.00004 0.00019 0.00015 3.14102 D28 -0.00849 0.00002 0.00041 -0.00030 0.00010 -0.00839 D29 3.13825 -0.00000 -0.00007 0.00008 0.00001 3.13826 D30 -0.92315 0.00001 -0.00087 0.00004 -0.00083 -0.92398 D31 1.24786 -0.00001 -0.00060 -0.00022 -0.00082 1.24704 D32 -2.98748 0.00001 -0.00052 -0.00034 -0.00086 -2.98834 D33 -2.99290 -0.00003 -0.00125 0.00050 -0.00075 -2.99365 D34 -0.82190 -0.00005 -0.00098 0.00024 -0.00074 -0.82263 D35 1.22594 -0.00004 -0.00090 0.00012 -0.00077 1.22517 D36 1.17299 0.00001 -0.00096 0.00018 -0.00079 1.17220 D37 -2.93919 -0.00001 -0.00070 -0.00008 -0.00078 -2.93997 D38 -0.89135 0.00001 -0.00061 -0.00020 -0.00081 -0.89217 D39 1.15642 0.00005 0.00051 0.00041 0.00092 1.15733 D40 -0.92789 0.00001 0.00028 0.00037 0.00065 -0.92724 D41 -3.02786 0.00003 0.00043 0.00023 0.00066 -3.02720 D42 -3.07610 0.00002 0.00087 -0.00012 0.00075 -3.07535 D43 1.12278 -0.00002 0.00064 -0.00015 0.00049 1.12327 D44 -0.97719 -0.00000 0.00079 -0.00029 0.00049 -0.97669 D45 -0.96915 0.00003 0.00058 0.00019 0.00077 -0.96839 D46 -3.05346 -0.00001 0.00035 0.00016 0.00050 -3.05296 D47 1.12975 -0.00000 0.00050 0.00002 0.00051 1.13027 D48 -3.10093 -0.00000 0.00078 0.00035 0.00113 -3.09980 D49 0.04593 -0.00001 0.00103 -0.00000 0.00103 0.04697 D50 1.12196 0.00003 0.00093 0.00033 0.00126 1.12323 D51 -2.01436 0.00003 0.00118 -0.00002 0.00116 -2.01320 D52 -0.99140 0.00006 0.00071 0.00049 0.00121 -0.99019 D53 2.15546 0.00005 0.00096 0.00014 0.00111 2.15657 D54 1.12724 0.00001 0.00027 0.00013 0.00040 1.12763 D55 -0.97596 0.00000 0.00041 -0.00001 0.00040 -0.97556 D56 -3.06395 0.00001 0.00029 0.00015 0.00044 -3.06351 D57 -1.07292 0.00000 -0.00004 0.00044 0.00040 -1.07252 D58 3.10707 -0.00000 0.00011 0.00030 0.00041 3.10748 D59 1.01909 0.00001 -0.00002 0.00046 0.00044 1.01953 D60 -3.11812 -0.00000 0.00024 0.00017 0.00041 -3.11771 D61 1.06186 -0.00001 0.00039 0.00003 0.00042 1.06228 D62 -1.02612 -0.00000 0.00027 0.00018 0.00045 -1.02567 D63 1.93143 0.00001 -0.00098 0.00014 -0.00084 1.93059 D64 -1.24227 0.00001 -0.00085 0.00004 -0.00081 -1.24307 D65 -2.16862 -0.00000 -0.00100 0.00013 -0.00087 -2.16950 D66 0.94086 -0.00001 -0.00087 0.00003 -0.00084 0.94002 D67 -0.10661 0.00001 -0.00135 0.00051 -0.00084 -0.10745 D68 3.00288 0.00000 -0.00121 0.00041 -0.00080 3.00207 D69 -0.00103 0.00001 0.00009 -0.00008 0.00001 -0.00102 D70 -3.14157 -0.00000 -0.00001 -0.00006 -0.00007 3.14154 D71 3.13551 0.00002 -0.00015 0.00026 0.00011 3.13561 D72 -0.00504 0.00001 -0.00025 0.00028 0.00003 -0.00501 D73 3.14094 0.00000 -0.00009 0.00015 0.00006 3.14100 D74 0.00776 0.00001 0.00010 -0.00001 0.00009 0.00784 D75 0.00428 -0.00001 0.00014 -0.00018 -0.00004 0.00424 D76 -3.12891 -0.00000 0.00034 -0.00034 -0.00001 -3.12892 D77 -3.13837 -0.00002 0.00007 -0.00016 -0.00008 -3.13845 D78 0.00315 -0.00001 -0.00001 -0.00007 -0.00008 0.00307 D79 0.00220 -0.00000 0.00017 -0.00018 -0.00001 0.00219 D80 -3.13946 0.00000 0.00009 -0.00010 -0.00001 -3.13947 D81 -0.00081 0.00000 0.00004 -0.00001 0.00003 -0.00078 D82 -3.14101 0.00000 -0.00005 0.00007 0.00002 -3.14099 D83 3.13221 -0.00000 -0.00016 0.00016 -0.00000 3.13221 D84 -0.00799 -0.00000 -0.00025 0.00024 -0.00001 -0.00800 D85 0.00117 0.00001 -0.00022 0.00031 0.00009 0.00126 D86 -3.13445 -0.00000 -0.00037 0.00006 -0.00031 -3.13476 D87 3.13863 0.00001 0.00026 -0.00007 0.00019 3.13882 D88 0.00302 -0.00001 0.00011 -0.00032 -0.00020 0.00281 D89 -3.04360 -0.00002 -0.00155 -0.00090 -0.00245 -3.04605 D90 0.09855 -0.00002 -0.00144 -0.00100 -0.00244 0.09611 D91 0.10229 -0.00002 -0.00205 -0.00051 -0.00256 0.09973 D92 -3.03875 -0.00002 -0.00194 -0.00060 -0.00254 -3.04129 D93 -3.14136 -0.00000 0.00014 -0.00015 -0.00001 -3.14137 D94 0.00164 -0.00000 0.00003 -0.00003 -0.00000 0.00164 D95 0.00030 -0.00001 0.00022 -0.00023 -0.00001 0.00029 D96 -3.13988 -0.00001 0.00011 -0.00012 -0.00001 -3.13989 D97 3.14071 0.00000 -0.00024 0.00024 -0.00000 3.14071 D98 -0.00231 0.00000 -0.00013 0.00012 -0.00000 -0.00231 D99 -0.00225 0.00000 -0.00015 0.00016 0.00001 -0.00224 D100 3.13792 0.00000 -0.00004 0.00004 0.00000 3.13792 D101 -3.13635 -0.00000 0.00003 -0.00014 -0.00011 -3.13646 D102 0.01256 -0.00001 -0.00003 -0.00024 -0.00027 0.01229 D103 0.00469 -0.00000 -0.00007 -0.00005 -0.00013 0.00456 D104 -3.12958 -0.00000 -0.00014 -0.00015 -0.00029 -3.12987 D105 3.13741 0.00000 -0.00006 0.00014 0.00007 3.13748 D106 -0.00219 0.00000 -0.00004 0.00010 0.00005 -0.00213 D107 -0.00364 0.00000 0.00004 0.00005 0.00009 -0.00355 D108 3.13995 0.00000 0.00006 0.00001 0.00007 3.14001 D109 -0.00254 0.00000 0.00007 0.00003 0.00009 -0.00245 D110 -3.14057 -0.00000 -0.00001 -0.00000 -0.00002 -3.14059 D111 3.13185 0.00001 0.00013 0.00012 0.00025 3.13211 D112 -0.00617 0.00000 0.00005 0.00009 0.00014 -0.00603 D113 0.00046 -0.00000 0.00000 -0.00002 -0.00002 0.00044 D114 -3.13977 -0.00000 -0.00001 -0.00001 -0.00003 -3.13980 D115 3.14003 0.00000 -0.00002 0.00002 0.00000 3.14003 D116 -0.00021 0.00000 -0.00003 0.00003 -0.00000 -0.00021 D117 -0.00073 -0.00000 -0.00002 0.00000 -0.00002 -0.00075 D118 -3.14093 -0.00000 -0.00007 -0.00002 -0.00009 -3.14102 D119 3.13731 0.00000 0.00006 0.00003 0.00009 3.13740 D120 -0.00289 -0.00000 0.00001 0.00002 0.00002 -0.00287 D121 0.00176 0.00000 -0.00001 -0.00000 -0.00002 0.00174 D122 -3.14123 0.00000 0.00004 0.00001 0.00005 -3.14118 D123 -3.14118 0.00000 0.00000 -0.00001 -0.00001 -3.14119 D124 -0.00098 0.00000 0.00005 0.00000 0.00006 -0.00093 Item Value Threshold Converged? Maximum Force 0.000294 0.000002 NO RMS Force 0.000033 0.000001 NO Maximum Displacement 0.014322 0.000006 NO RMS Displacement 0.002683 0.000004 NO Predicted change in Energy=-1.219830D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751691 -1.704346 2.573503 2 9 0 -3.569021 -1.130934 1.738682 3 9 0 -7.010231 -1.119628 -1.431542 4 8 0 -0.871626 0.276927 -1.262054 5 7 0 -2.126586 2.044564 0.712726 6 7 0 1.549438 -1.019857 0.236855 7 7 0 -1.819029 2.736751 -0.406615 8 7 0 -3.478850 3.766773 0.718204 9 7 0 8.652184 0.951861 -1.667055 10 6 0 -1.560294 -0.213847 -0.138573 11 6 0 -0.887399 -1.563961 0.266711 12 6 0 -1.435836 0.806748 1.017656 13 6 0 -3.037431 -0.462297 -0.474432 14 6 0 -0.806723 -2.524313 -0.923162 15 6 0 0.477768 -1.381820 0.875824 16 6 0 -3.968630 -0.904492 0.467069 17 6 0 -3.518266 -0.256045 -1.769723 18 6 0 2.651924 -0.968668 1.060962 19 6 0 -5.304048 -1.132531 0.177516 20 6 0 -4.850189 -0.471323 -2.111732 21 6 0 -3.117035 2.670300 1.367170 22 6 0 2.404877 -1.308559 2.368915 23 6 0 -5.721936 -0.906419 -1.125683 24 6 0 3.947680 -0.565891 0.495065 25 6 0 -2.660503 3.757483 -0.359803 26 6 0 5.128402 -0.602442 1.253211 27 6 0 4.015149 -0.131355 -0.837395 28 6 0 6.338553 -0.213111 0.703614 29 6 0 5.220366 0.259627 -1.398895 30 6 0 6.391850 0.221935 -0.629439 31 6 0 7.637856 0.623921 -1.201200 32 1 0 -1.528244 -2.007590 1.034646 33 1 0 -0.377508 1.031457 1.172724 34 1 0 -1.857596 0.414546 1.942900 35 1 0 -0.153037 -2.117305 -1.695958 36 1 0 -1.798319 -2.690786 -1.351718 37 1 0 -0.406309 -3.488374 -0.598858 38 1 0 -1.070576 1.231686 -1.326748 39 1 0 -2.814174 0.075900 -2.524267 40 1 0 -5.989357 -1.474109 0.944009 41 1 0 -5.209803 -0.307755 -3.121327 42 1 0 -3.530335 2.302741 2.296152 43 1 0 3.087797 -1.342673 3.205774 44 1 0 -2.674458 4.516931 -1.129672 45 1 0 5.109323 -0.944136 2.282733 46 1 0 3.104578 -0.103800 -1.425104 47 1 0 7.244819 -0.246445 1.298813 48 1 0 5.260691 0.595478 -2.429702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437824 0.000000 3 F 8.753840 4.678928 0.000000 4 O 4.612169 4.273457 6.297743 0.000000 5 N 5.079498 3.635518 6.201612 2.932444 0.000000 6 N 2.562196 5.335395 8.721321 3.128886 4.809395 7 N 5.934058 4.756444 6.547573 2.771296 1.351532 8 N 7.160500 5.003703 6.400702 4.785192 2.189669 9 N 9.351768 12.856708 15.800563 9.556281 11.092306 10 C 3.862929 2.898295 5.673978 1.406178 2.479076 11 C 2.833305 3.089549 6.369503 2.392957 3.841350 12 C 3.675803 2.970684 6.386186 2.407514 1.449934 13 C 5.018968 2.372242 4.138995 2.420231 2.919475 14 C 3.915057 4.081324 6.380839 2.822411 5.029195 15 C 1.749620 4.145355 7.839823 3.023712 4.306898 16 C 5.230512 1.352021 3.591984 3.738590 3.485743 17 C 6.260490 3.616201 3.613027 2.747088 3.659527 18 C 2.537694 6.259856 9.979610 4.400377 5.659946 19 C 6.537561 2.334001 2.345270 4.868810 4.525114 20 C 7.406271 4.111225 2.355577 4.136520 4.661037 21 C 5.963204 3.845997 6.111736 4.205106 1.341950 22 C 1.712170 6.009676 10.154971 5.141321 5.875420 23 C 7.498567 3.590270 1.341161 4.994438 5.001459 24 C 3.978735 7.639807 11.139760 5.198415 6.615025 25 C 7.076647 5.396820 6.622309 4.016019 2.090330 26 C 4.702443 8.726979 12.442741 6.565073 7.741681 27 C 4.975810 8.071862 11.085517 4.922153 6.697642 28 C 6.077277 10.003689 13.548827 7.489370 8.761036 29 C 6.293345 9.435644 12.308165 6.093553 7.850010 30 C 6.766151 10.327498 13.492922 7.291180 8.814031 31 C 8.190756 11.718213 14.753287 8.516771 10.051153 32 H 2.767335 2.330014 6.076409 3.305299 4.108723 33 H 3.274429 3.896409 7.443278 2.596462 2.072983 34 H 3.419904 2.314993 6.347456 3.356011 2.059768 35 H 4.383762 4.943543 6.934434 2.537123 5.197866 36 H 4.783616 3.888328 5.444165 3.110325 5.176218 37 H 3.819372 4.585233 7.065133 3.851473 5.940793 38 H 5.210844 4.606632 6.388988 0.977410 2.436265 39 H 6.470852 4.494327 4.497803 2.325314 3.850525 40 H 6.939019 2.570467 2.609805 5.841577 5.230254 41 H 8.361876 5.195140 2.599241 4.755895 5.453403 42 H 5.871066 3.478850 6.141497 4.881955 2.131760 43 H 2.447032 6.819855 11.114163 6.185598 6.699138 44 H 8.009762 6.397349 7.117644 4.609269 3.131644 45 H 4.432992 8.697387 12.677153 7.058913 7.984712 46 H 4.907819 7.456640 10.165693 3.997716 6.045731 47 H 6.775768 10.858865 14.540418 8.526936 9.665167 48 H 7.117046 9.915631 12.430344 6.250615 8.157608 6 7 8 9 10 6 N 0.000000 7 N 5.086524 0.000000 8 N 6.958966 2.254145 0.000000 9 N 7.613249 10.696768 12.679715 0.000000 10 C 3.234352 2.974024 4.501140 10.391816 0.000000 11 C 2.497021 4.451677 5.944425 10.053480 1.562002 12 C 3.585805 2.429053 3.609062 10.440157 1.547245 13 C 4.675058 3.423888 4.416137 11.835088 1.535077 14 C 3.026635 5.382413 7.029374 10.104854 2.553762 15 C 1.299143 4.886978 6.495204 8.873183 2.558683 16 C 5.524072 4.317726 4.703581 12.933888 2.577571 17 C 5.503762 3.701662 4.730159 12.230676 2.548742 18 C 1.377407 5.989435 7.754242 6.865394 4.444257 19 C 6.854669 5.240030 5.256128 14.231077 3.867763 20 C 6.839004 4.731500 5.277364 13.584450 3.844875 21 C 6.055645 2.198988 1.324507 12.274936 3.606800 22 C 2.315341 6.473754 7.943682 7.773506 4.817518 23 C 7.398801 5.387247 5.501825 14.503848 4.332817 24 C 2.454450 6.706370 8.600879 5.395433 5.555467 25 C 6.395513 1.323694 1.353469 11.728483 4.126847 26 C 3.743822 7.884925 9.667526 4.833306 6.843006 27 C 2.832522 6.515308 8.589255 4.833610 5.619673 28 C 4.878968 8.745309 10.593445 3.511427 7.943618 29 C 4.217639 7.528204 9.615537 3.511192 6.913027 30 C 5.073606 8.590256 10.574154 2.592016 7.979189 31 C 6.468296 9.722556 11.710798 1.163369 9.297150 32 H 3.329296 4.966947 6.103136 10.940688 2.143591 33 H 2.965950 2.735018 4.160152 9.466046 2.160848 34 H 4.071361 3.303687 3.919920 11.125464 2.194492 35 H 2.799746 5.291483 7.177157 9.324835 2.833544 36 H 4.064855 5.509247 6.986332 11.071646 2.768322 37 H 3.258365 6.386307 7.988262 10.144606 3.502296 38 H 3.791935 1.916259 4.050714 9.732737 1.934205 39 H 5.278787 3.543288 4.957616 11.531673 2.710665 40 H 7.585502 6.078418 5.815538 15.069098 4.730416 41 H 7.581017 5.304341 5.860033 13.994864 4.714293 42 H 6.409715 3.228294 2.153128 12.881989 4.017731 43 H 3.359351 7.332667 8.684198 7.744143 5.836408 44 H 7.096810 2.103238 2.150449 11.886602 4.960232 45 H 4.106596 8.293587 9.919532 5.634492 7.133010 46 H 2.453514 5.774769 7.932000 5.652335 4.840280 47 H 5.844937 9.693363 11.464733 3.494709 8.921724 48 H 4.846983 7.668140 9.815600 3.494404 7.240865 11 12 13 14 15 11 C 0.000000 12 C 2.546559 0.000000 13 C 2.526974 2.530199 0.000000 14 C 1.531202 3.906216 3.070721 0.000000 15 C 1.505947 2.910640 3.876254 2.488285 0.000000 16 C 3.157377 3.105886 1.396098 3.814999 4.490587 17 C 3.574797 3.638067 1.396969 3.635130 4.922863 18 C 3.675869 4.456878 5.914610 4.280072 2.220794 19 C 4.438568 4.407914 2.451898 4.834716 5.829167 20 C 4.749164 4.804617 2.442729 4.687973 6.175891 21 C 4.910321 2.534051 3.634693 6.129205 5.439090 22 C 3.914534 4.588192 6.198347 4.757122 2.438942 23 C 5.073842 5.089155 2.797845 5.178601 6.532103 24 C 4.942294 5.580276 7.052832 5.333960 3.584830 25 C 5.643952 3.479087 4.238132 6.573799 6.147191 26 C 6.171512 6.717926 8.347768 6.607261 4.730565 27 C 5.225551 5.833908 7.069664 5.383683 4.124542 28 C 7.364106 7.847284 9.452987 7.683946 5.978657 29 C 6.588210 7.102400 8.340685 6.656008 5.510076 30 C 7.548508 8.020449 9.455345 7.710228 6.309851 31 C 8.923091 9.342839 10.754991 9.016629 7.720355 32 H 1.094173 2.815906 2.634937 2.149560 2.107344 33 H 2.795898 1.092977 3.466932 4.149755 2.577509 34 H 2.768643 1.089853 2.829198 4.237398 3.133609 35 H 2.167382 4.190389 3.542726 1.090951 2.748257 36 H 2.172285 4.240055 2.696515 1.092994 3.443242 37 H 2.164260 4.703309 4.011911 1.093124 2.719165 38 H 3.223089 2.410439 2.732131 3.786822 3.752213 39 H 3.767116 3.870293 2.131038 3.654381 4.952015 40 H 5.147503 5.093357 3.427769 5.607936 6.468143 41 H 5.633830 5.711053 3.427702 5.397423 7.034153 42 H 5.104423 2.873930 3.945189 6.409562 5.626563 43 H 4.948661 5.465448 7.199819 5.797557 3.498921 44 H 6.490047 4.462137 5.035256 7.287674 6.982392 45 H 6.356823 6.892395 8.614158 6.911896 4.860273 46 H 4.574952 5.235603 6.225478 4.626997 3.718567 47 H 8.302653 8.748831 10.436267 8.657551 6.874662 48 H 7.052151 7.534746 8.590740 6.986864 6.141056 16 17 18 19 20 16 C 0.000000 17 C 2.372035 0.000000 18 C 6.647448 6.825823 0.000000 19 C 1.385347 2.783700 8.006549 0.000000 20 C 2.759529 1.391881 8.160579 2.425663 0.000000 21 C 3.783455 4.308663 6.827645 4.545309 4.997637 22 C 6.663473 7.302037 1.373790 8.016281 8.568148 23 C 2.368744 2.386196 8.654873 1.387114 1.386197 24 C 7.923597 7.808049 1.470188 9.274502 9.176429 25 C 4.912121 4.339590 7.250997 5.584737 5.074129 26 C 9.135932 9.166406 2.510782 10.501150 10.531492 27 C 8.126505 7.591912 2.482586 9.427610 8.962909 28 C 10.333053 10.162486 3.780185 11.690692 11.540399 29 C 9.448526 8.761686 3.762513 10.732497 10.122180 30 C 10.479061 9.986948 4.273411 11.801687 11.360513 31 C 11.824960 11.205205 5.702038 13.133121 12.569006 32 H 2.737599 3.859091 4.307419 3.969521 4.826503 33 H 4.140290 4.492218 3.631865 5.472119 5.748990 34 H 2.893856 4.122025 4.798632 4.169900 5.116681 35 H 4.550642 3.846361 4.097290 5.568895 4.994533 36 H 3.347996 3.010135 5.347091 4.129994 3.849357 37 H 4.527999 4.637150 4.296128 5.490046 5.580274 38 H 4.022406 2.898407 4.939607 5.076871 4.219232 39 H 3.352913 1.084098 6.619911 3.867740 2.148254 40 H 2.152969 3.867080 8.656840 1.083436 3.411867 41 H 3.843592 2.165827 8.929452 3.401691 1.084140 42 H 3.718063 4.804047 7.102685 4.408602 5.372791 43 H 7.581930 8.341247 2.220379 8.923989 9.594100 44 H 5.797956 4.889068 7.953679 6.367096 5.530002 45 H 9.257830 9.556734 2.744473 10.625711 10.896181 46 H 7.365575 6.633552 2.670846 8.621582 7.992800 47 H 11.263492 11.191962 4.655412 12.629986 12.568676 48 H 9.788849 8.844816 4.630006 11.018046 10.171975 21 22 23 24 25 21 C 0.000000 22 C 6.879413 0.000000 23 C 5.078656 8.855452 0.000000 24 C 7.819443 2.538328 9.810415 0.000000 25 C 2.091130 7.666079 5.631246 7.942949 0.000000 26 C 8.871925 3.026712 11.112218 1.403648 9.070712 27 C 7.973545 3.776137 9.772136 1.403148 7.740509 28 C 9.907699 4.409880 12.218117 2.425741 9.893406 29 C 9.109046 4.958082 11.007647 2.426581 8.684631 30 C 10.019972 5.218093 12.176340 2.803417 9.722032 31 C 11.245082 6.623011 13.447367 4.232065 10.797378 32 H 4.951513 4.211693 4.844239 5.688179 6.038425 33 H 3.198222 3.827299 6.131962 4.660256 3.871941 34 H 2.646899 4.617278 5.108256 6.062896 4.137914 35 H 6.410085 4.870338 5.727485 4.901362 6.525782 36 H 6.154072 5.781049 4.316228 6.398617 6.580838 37 H 7.010176 4.632715 5.932952 5.356753 7.592167 38 H 3.676248 5.673583 5.123189 5.633220 3.137277 39 H 4.686780 7.286869 3.372842 7.433097 4.273473 40 H 5.060181 8.515922 2.162732 9.988549 6.336462 41 H 5.778849 9.440749 2.145524 9.849083 5.536345 42 H 1.081168 6.947915 5.177913 8.209365 3.150711 43 H 7.614746 1.080683 9.826659 2.948004 8.471593 44 H 3.136899 8.483873 6.220922 8.504561 1.081505 45 H 9.031908 2.730248 11.354950 2.165234 9.458246 46 H 7.362125 4.041734 8.867987 2.147417 7.020010 47 H 10.764762 5.069344 13.207971 3.408693 10.811931 48 H 9.429073 5.899810 11.161284 3.409845 8.776564 26 27 28 29 30 26 C 0.000000 27 C 2.414931 0.000000 28 C 1.384955 2.789193 0.000000 29 C 2.790212 1.385893 2.427831 0.000000 30 C 2.412523 2.411798 1.403258 1.402091 0.000000 31 C 3.718260 3.718441 2.452983 2.452764 1.428648 32 H 6.806846 6.144428 8.075657 7.523705 8.394513 33 H 5.743793 4.968717 6.846495 6.208473 7.051761 34 H 7.093244 6.520520 8.313040 7.828738 8.643344 35 H 6.235865 4.696265 7.178067 5.883156 7.031719 36 H 7.689363 6.372725 8.750540 7.613745 8.722644 37 H 6.510899 5.556597 7.610319 6.807867 7.744824 38 H 6.960427 5.287905 7.816968 6.366008 7.562647 39 H 8.821225 7.037623 9.709539 8.115051 9.400138 40 H 11.156164 10.250196 12.394566 11.582441 12.595499 41 H 11.229511 9.505114 12.165676 10.586649 11.878066 42 H 9.192472 8.525155 10.308280 9.716093 10.551711 43 H 2.919677 4.321399 4.254895 5.321484 5.298454 44 H 9.631757 8.151247 10.342562 8.973593 10.044659 45 H 1.084912 3.404854 2.130498 3.875017 3.389003 46 H 3.393801 1.084113 3.873239 2.146934 3.397844 47 H 2.146633 3.873939 1.084754 3.410593 2.159882 48 H 3.875095 2.148279 3.410758 1.084890 2.158704 31 32 33 34 35 31 C 0.000000 32 H 9.794960 0.000000 33 H 8.369448 3.252548 0.000000 34 H 10.004640 2.607708 1.778879 0.000000 35 H 8.273882 3.059318 4.265493 4.749429 0.000000 36 H 10.002567 2.496884 4.716631 4.527815 1.776044 37 H 9.054413 2.473822 4.854710 4.878479 1.774149 38 H 8.730517 4.034668 2.601499 3.460884 3.491981 39 H 10.549681 4.319769 4.529699 4.580972 3.546533 40 H 13.953659 4.493812 6.150043 4.651479 6.437837 41 H 13.023719 5.806499 6.601776 6.115997 5.556710 42 H 11.822791 4.917186 3.580303 2.547179 6.846889 43 H 6.632642 5.144293 4.666704 5.398109 5.927060 44 H 11.022906 6.969035 4.767131 5.190137 7.119785 45 H 4.581493 6.837101 5.936362 7.106297 6.700652 46 H 4.596773 5.580128 4.490261 6.019577 3.839222 47 H 2.676206 8.951986 7.729735 9.149083 8.197381 48 H 2.675993 8.054025 6.704986 8.355980 6.099675 36 37 38 39 40 36 H 0.000000 37 H 1.772184 0.000000 38 H 3.989488 4.821829 0.000000 39 H 3.171969 4.712650 2.410400 0.000000 40 H 4.931071 6.132546 6.055747 4.951086 0.000000 41 H 4.522010 6.289097 4.766928 2.498542 4.300586 42 H 6.422005 7.188716 4.508101 5.357998 4.705282 43 H 6.816324 5.593571 6.668068 8.347394 9.355618 44 H 7.264166 8.337336 3.661163 4.656949 7.154109 45 H 7.998471 6.723013 7.480220 9.323600 11.191682 46 H 5.544032 4.946146 4.384644 6.022630 9.496847 47 H 9.735424 8.523558 8.844446 10.765835 13.295731 48 H 7.860739 7.221131 6.458034 8.092117 11.925968 41 42 43 44 45 41 H 0.000000 42 H 6.243748 0.000000 43 H 10.485868 7.610265 0.000000 44 H 5.802781 4.167905 9.291643 0.000000 45 H 11.665899 9.229630 2.257742 10.102227 0.000000 46 H 8.488092 7.978800 4.793758 7.405112 4.298049 47 H 13.215863 11.117418 4.703089 11.268511 2.452594 48 H 10.532114 10.125739 6.343224 8.946198 4.959876 46 47 48 46 H 0.000000 47 H 4.957991 0.000000 48 H 2.479321 4.306672 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740634 0.0624233 0.0594803 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.7005406098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000106 0.000112 -0.000161 Rot= 1.000000 -0.000037 -0.000008 0.000017 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3166. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2322 1855. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3146 648. Error on total polarization charges = 0.01052 SCF Done: E(RAPF) = -1794.20956839 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000051838 -0.000047447 0.000125829 2 9 0.000003638 0.000002538 0.000025786 3 9 0.000056679 0.000006961 0.000004956 4 8 -0.000058649 -0.000039221 0.000012868 5 7 0.000062330 -0.000083260 -0.000063871 6 7 -0.000061530 -0.000006792 -0.000034323 7 7 -0.000052401 -0.000039818 0.000033476 8 7 -0.000081927 0.000041840 0.000043792 9 7 0.000082451 0.000013561 -0.000020860 10 6 0.000043749 0.000099166 -0.000110845 11 6 0.000002534 -0.000058269 0.000070045 12 6 0.000002839 0.000010961 0.000077700 13 6 0.000008475 -0.000046274 0.000144652 14 6 0.000004118 0.000009651 0.000004356 15 6 0.000012084 0.000044901 -0.000140291 16 6 -0.000004363 0.000034414 -0.000108358 17 6 -0.000061540 -0.000006903 -0.000066378 18 6 0.000060271 -0.000010642 0.000039457 19 6 0.000038888 -0.000008654 0.000036010 20 6 0.000084308 0.000031681 -0.000011106 21 6 -0.000026310 0.000060341 -0.000002717 22 6 -0.000047300 0.000004975 -0.000046954 23 6 -0.000116617 -0.000016384 0.000006795 24 6 -0.000027046 0.000001769 0.000013806 25 6 0.000062571 0.000006959 0.000022611 26 6 -0.000012524 -0.000018900 0.000052511 27 6 0.000025260 0.000005479 -0.000046338 28 6 0.000068471 0.000000753 0.000017372 29 6 -0.000031402 0.000013381 -0.000055681 30 6 0.000023915 -0.000005426 0.000012749 31 6 -0.000134500 -0.000013220 0.000025384 32 1 -0.000007240 0.000031097 -0.000025648 33 1 -0.000003829 -0.000009883 0.000005561 34 1 0.000004169 0.000002221 -0.000011621 35 1 0.000008380 0.000000528 -0.000018006 36 1 0.000009564 0.000004462 0.000005913 37 1 -0.000003790 0.000009828 0.000001412 38 1 0.000028056 -0.000006215 0.000007334 39 1 -0.000006031 0.000001105 0.000000090 40 1 -0.000006210 -0.000000411 0.000000441 41 1 -0.000009688 0.000003053 -0.000006257 42 1 0.000014199 -0.000021580 -0.000020667 43 1 -0.000007299 -0.000011119 0.000003457 44 1 -0.000001038 -0.000004882 0.000011799 45 1 0.000008431 0.000015743 -0.000025234 46 1 0.000007678 0.000002048 0.000006413 47 1 -0.000010139 -0.000004445 -0.000002190 48 1 -0.000003524 0.000000330 0.000004769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144652 RMS 0.000042802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110145 RMS 0.000020883 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.00D-06 DEPred=-1.22D-06 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 4.2426D-01 3.2370D-02 Trust test= 8.23D-01 RLast= 1.08D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00181 0.00335 0.00382 0.00697 0.00726 Eigenvalues --- 0.00972 0.01162 0.01273 0.01489 0.01604 Eigenvalues --- 0.01688 0.01726 0.01784 0.01797 0.01983 Eigenvalues --- 0.02061 0.02065 0.02128 0.02135 0.02157 Eigenvalues --- 0.02170 0.02171 0.02172 0.02181 0.02203 Eigenvalues --- 0.02208 0.02226 0.02235 0.02261 0.02266 Eigenvalues --- 0.02273 0.02387 0.02501 0.02506 0.02582 Eigenvalues --- 0.02900 0.03558 0.03831 0.04803 0.04945 Eigenvalues --- 0.05251 0.05525 0.05601 0.05678 0.05848 Eigenvalues --- 0.06603 0.07685 0.08357 0.09343 0.12809 Eigenvalues --- 0.14695 0.15979 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16009 Eigenvalues --- 0.16014 0.16058 0.16076 0.16251 0.17092 Eigenvalues --- 0.17177 0.18742 0.19040 0.21969 0.22308 Eigenvalues --- 0.22602 0.23217 0.23425 0.23723 0.24115 Eigenvalues --- 0.24283 0.24598 0.24757 0.24946 0.24998 Eigenvalues --- 0.25004 0.25087 0.25197 0.25698 0.25864 Eigenvalues --- 0.26734 0.27562 0.28866 0.29272 0.30179 Eigenvalues --- 0.31051 0.31706 0.33141 0.33511 0.34415 Eigenvalues --- 0.34449 0.34463 0.34548 0.34789 0.35093 Eigenvalues --- 0.35384 0.35399 0.35436 0.35471 0.35490 Eigenvalues --- 0.35529 0.35608 0.35775 0.35844 0.35966 Eigenvalues --- 0.36258 0.39957 0.41197 0.41587 0.42293 Eigenvalues --- 0.42849 0.43153 0.44760 0.45594 0.46079 Eigenvalues --- 0.46631 0.46708 0.47387 0.47492 0.47554 Eigenvalues --- 0.47981 0.48126 0.48499 0.49445 0.52101 Eigenvalues --- 0.52835 0.53726 0.55362 0.56697 0.60483 Eigenvalues --- 0.62918 0.64989 1.26456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-9.00726635D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91102 0.10142 0.33910 -0.23904 -0.16631 RFO-DIIS coefs: -0.02465 0.06821 -0.00569 0.01595 Iteration 1 RMS(Cart)= 0.00215360 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30630 0.00011 -0.00007 0.00030 0.00022 3.30653 R2 3.23553 -0.00003 0.00013 -0.00015 -0.00002 3.23552 R3 2.55495 0.00002 0.00004 0.00001 0.00005 2.55500 R4 2.53443 -0.00006 -0.00006 -0.00004 -0.00010 2.53432 R5 2.65729 -0.00005 0.00006 -0.00014 -0.00007 2.65722 R6 1.84704 -0.00001 0.00004 -0.00005 -0.00001 1.84703 R7 2.55403 -0.00006 0.00019 -0.00025 -0.00007 2.55396 R8 2.73998 -0.00002 0.00006 -0.00011 -0.00005 2.73993 R9 2.53592 0.00006 -0.00007 0.00015 0.00008 2.53600 R10 2.45503 -0.00002 -0.00006 0.00002 -0.00004 2.45499 R11 2.60292 0.00005 -0.00002 0.00008 0.00006 2.60298 R12 2.50142 0.00002 -0.00002 0.00003 0.00001 2.50142 R13 2.50296 0.00001 0.00005 -0.00008 -0.00003 2.50293 R14 2.55769 0.00004 -0.00005 0.00009 0.00004 2.55772 R15 2.19845 0.00008 -0.00004 0.00007 0.00003 2.19848 R16 2.95176 0.00002 0.00024 -0.00009 0.00015 2.95191 R17 2.92387 0.00002 0.00005 -0.00001 0.00004 2.92391 R18 2.90088 0.00001 -0.00008 0.00015 0.00007 2.90095 R19 2.89355 -0.00002 0.00002 -0.00002 0.00000 2.89355 R20 2.84583 -0.00001 0.00007 -0.00008 -0.00001 2.84582 R21 2.06769 -0.00003 0.00002 -0.00007 -0.00005 2.06764 R22 2.06543 -0.00001 -0.00001 0.00000 -0.00000 2.06543 R23 2.05952 -0.00001 0.00006 -0.00010 -0.00004 2.05949 R24 2.63824 -0.00006 -0.00000 -0.00005 -0.00005 2.63819 R25 2.63989 0.00007 -0.00006 0.00015 0.00009 2.63998 R26 2.06160 0.00002 -0.00005 0.00007 0.00002 2.06162 R27 2.06546 -0.00001 0.00003 -0.00006 -0.00003 2.06543 R28 2.06570 -0.00001 0.00001 -0.00003 -0.00002 2.06568 R29 2.61793 -0.00001 -0.00003 -0.00002 -0.00005 2.61788 R30 2.63027 -0.00004 0.00002 -0.00007 -0.00005 2.63023 R31 2.04865 -0.00000 0.00001 -0.00001 -0.00000 2.04865 R32 2.59609 -0.00001 -0.00002 0.00000 -0.00002 2.59606 R33 2.77825 -0.00000 0.00003 -0.00000 0.00003 2.77828 R34 2.62127 0.00002 0.00003 0.00002 0.00006 2.62132 R35 2.04740 0.00000 -0.00000 0.00001 0.00001 2.04741 R36 2.61953 0.00004 -0.00002 0.00007 0.00005 2.61958 R37 2.04873 0.00001 -0.00000 0.00003 0.00003 2.04875 R38 2.04311 -0.00002 0.00006 -0.00008 -0.00003 2.04308 R39 2.04219 -0.00000 0.00001 -0.00000 0.00000 2.04220 R40 2.65251 0.00003 -0.00005 0.00010 0.00004 2.65255 R41 2.65157 0.00004 0.00001 0.00010 0.00010 2.65167 R42 2.04375 -0.00001 0.00005 -0.00006 -0.00001 2.04374 R43 2.61719 0.00002 -0.00005 0.00004 -0.00000 2.61718 R44 2.05019 -0.00003 0.00005 -0.00009 -0.00004 2.05015 R45 2.61896 -0.00002 -0.00001 -0.00005 -0.00005 2.61890 R46 2.04868 -0.00001 0.00000 -0.00003 -0.00003 2.04864 R47 2.65177 0.00002 0.00000 0.00006 0.00006 2.65183 R48 2.04989 -0.00001 0.00002 -0.00002 -0.00000 2.04988 R49 2.64957 0.00003 -0.00004 0.00008 0.00004 2.64961 R50 2.05014 -0.00001 0.00003 -0.00002 0.00001 2.05015 R51 2.69975 -0.00005 0.00005 -0.00013 -0.00008 2.69967 A1 1.56341 -0.00003 0.00008 -0.00014 -0.00006 1.56335 A2 1.86933 0.00002 0.00023 -0.00025 -0.00002 1.86931 A3 2.09785 0.00004 0.00018 -0.00006 0.00012 2.09797 A4 1.91033 -0.00003 -0.00014 0.00009 -0.00005 1.91028 A5 2.27461 -0.00001 -0.00003 -0.00002 -0.00005 2.27456 A6 1.95664 -0.00002 0.00013 -0.00013 0.00001 1.95665 A7 1.79362 0.00002 0.00045 -0.00043 0.00002 1.79364 A8 1.79200 -0.00007 0.00059 -0.00066 -0.00007 1.79193 A9 1.87339 -0.00001 0.00015 -0.00015 0.00000 1.87339 A10 1.90439 0.00005 0.00009 0.00015 0.00024 1.90463 A11 1.93151 -0.00001 -0.00000 0.00004 0.00004 1.93155 A12 1.91941 -0.00004 0.00024 -0.00041 -0.00017 1.91925 A13 1.90859 0.00002 -0.00025 0.00015 -0.00010 1.90849 A14 1.92587 -0.00001 -0.00022 0.00021 -0.00001 1.92586 A15 1.94248 0.00002 -0.00014 0.00015 0.00001 1.94248 A16 1.97243 0.00001 0.00022 -0.00023 -0.00001 1.97242 A17 1.85484 -0.00002 0.00008 -0.00019 -0.00012 1.85472 A18 1.92027 -0.00003 0.00013 -0.00022 -0.00009 1.92018 A19 1.89859 0.00001 -0.00012 0.00022 0.00009 1.89869 A20 1.87140 0.00002 -0.00018 0.00031 0.00013 1.87153 A21 1.94727 0.00002 0.00019 -0.00017 0.00002 1.94729 A22 1.89191 0.00001 0.00003 0.00009 0.00013 1.89203 A23 1.87696 -0.00001 -0.00008 -0.00003 -0.00011 1.87684 A24 1.89602 0.00000 -0.00006 0.00010 0.00004 1.89607 A25 1.94541 -0.00001 -0.00012 0.00004 -0.00008 1.94532 A26 1.90525 0.00000 0.00005 -0.00004 0.00001 1.90526 A27 2.14783 0.00003 -0.00017 0.00026 0.00009 2.14792 A28 2.10619 -0.00001 0.00010 -0.00013 -0.00003 2.10615 A29 2.02916 -0.00002 0.00007 -0.00013 -0.00006 2.02910 A30 1.92628 0.00002 -0.00019 0.00022 0.00003 1.92631 A31 1.93095 -0.00001 0.00000 -0.00003 -0.00002 1.93092 A32 1.91973 -0.00001 0.00007 -0.00013 -0.00006 1.91967 A33 1.89935 -0.00000 0.00003 -0.00000 0.00003 1.89938 A34 1.89621 -0.00000 0.00006 -0.00004 0.00002 1.89623 A35 1.89053 0.00001 0.00003 -0.00003 -0.00000 1.89053 A36 1.98171 0.00001 -0.00011 0.00010 -0.00001 1.98171 A37 2.10842 0.00000 0.00009 -0.00005 0.00004 2.10846 A38 2.19266 -0.00001 0.00001 -0.00005 -0.00004 2.19262 A39 2.08309 -0.00001 -0.00005 0.00005 -0.00001 2.08308 A40 2.04196 -0.00002 0.00010 -0.00015 -0.00005 2.04191 A41 2.15813 0.00003 -0.00005 0.00011 0.00006 2.15819 A42 2.13456 0.00001 -0.00005 0.00007 0.00002 2.13458 A43 2.05670 0.00000 -0.00007 0.00003 -0.00004 2.05667 A44 2.09189 -0.00001 0.00012 -0.00010 0.00001 2.09191 A45 2.00039 -0.00000 -0.00002 -0.00001 -0.00002 2.00036 A46 2.07753 0.00001 -0.00001 0.00005 0.00003 2.07757 A47 2.20526 -0.00000 0.00003 -0.00004 -0.00001 2.20525 A48 2.04872 -0.00000 0.00002 -0.00001 0.00001 2.04874 A49 2.11036 0.00000 0.00002 0.00002 0.00004 2.11040 A50 2.12410 -0.00000 -0.00003 -0.00002 -0.00005 2.12405 A51 2.06638 0.00000 0.00002 0.00000 0.00002 2.06640 A52 2.12105 0.00001 0.00002 0.00001 0.00004 2.12108 A53 2.09576 -0.00001 -0.00004 -0.00001 -0.00005 2.09570 A54 1.92696 0.00005 -0.00026 0.00033 0.00006 1.92702 A55 2.14439 -0.00005 0.00010 -0.00023 -0.00013 2.14427 A56 2.21181 -0.00000 0.00016 -0.00010 0.00006 2.21187 A57 1.92260 0.00004 -0.00009 0.00017 0.00008 1.92268 A58 2.10637 -0.00003 0.00012 -0.00018 -0.00006 2.10631 A59 2.25420 -0.00001 -0.00003 0.00001 -0.00002 2.25419 A60 2.06887 0.00002 -0.00002 0.00006 0.00004 2.06891 A61 2.08491 0.00000 0.00003 -0.00002 0.00001 2.08492 A62 2.12941 -0.00002 -0.00001 -0.00004 -0.00006 2.12935 A63 2.12509 -0.00001 0.00002 -0.00006 -0.00004 2.12505 A64 2.08604 -0.00000 -0.00002 0.00003 0.00000 2.08604 A65 2.07206 0.00001 0.00001 0.00003 0.00004 2.07210 A66 2.00184 0.00003 -0.00064 0.00067 0.00003 2.00188 A67 2.12295 -0.00001 0.00031 -0.00035 -0.00004 2.12291 A68 2.15838 -0.00001 0.00033 -0.00032 0.00001 2.15838 A69 2.10988 -0.00001 -0.00001 -0.00002 -0.00002 2.10986 A70 2.10129 0.00001 -0.00002 0.00008 0.00006 2.10134 A71 2.07200 -0.00001 0.00003 -0.00006 -0.00003 2.07196 A72 2.11055 0.00001 -0.00004 0.00004 -0.00000 2.11055 A73 2.07406 -0.00001 -0.00005 0.00002 -0.00003 2.07403 A74 2.09857 -0.00000 0.00010 -0.00006 0.00003 2.09861 A75 2.09130 -0.00002 0.00006 -0.00011 -0.00005 2.09126 A76 2.09859 0.00000 0.00003 -0.00002 0.00000 2.09860 A77 2.09329 0.00002 -0.00008 0.00013 0.00004 2.09333 A78 2.09056 -0.00002 0.00007 -0.00013 -0.00006 2.09050 A79 2.09973 0.00001 -0.00000 0.00002 0.00002 2.09975 A80 2.09289 0.00001 -0.00007 0.00011 0.00004 2.09294 A81 2.09201 0.00004 -0.00009 0.00018 0.00009 2.09211 A82 2.09503 -0.00002 0.00003 -0.00010 -0.00006 2.09496 A83 2.09614 -0.00002 0.00005 -0.00008 -0.00003 2.09612 A84 3.14201 -0.00004 -0.00000 -0.00050 -0.00051 3.14150 A85 3.14102 0.00002 0.00011 0.00050 0.00061 3.14164 D1 0.00649 0.00001 0.00019 0.00024 0.00042 0.00692 D2 3.11965 0.00001 -0.00001 0.00010 0.00009 3.11974 D3 -0.00412 -0.00001 0.00003 -0.00041 -0.00038 -0.00450 D4 3.13244 -0.00000 0.00016 -0.00009 0.00007 3.13251 D5 -2.80627 0.00002 -0.00121 0.00091 -0.00029 -2.80656 D6 -0.72692 0.00000 -0.00078 0.00042 -0.00036 -0.72727 D7 1.39539 0.00001 -0.00100 0.00081 -0.00019 1.39520 D8 3.11271 0.00003 0.00067 0.00054 0.00121 3.11392 D9 -0.00148 0.00002 0.00019 0.00027 0.00046 -0.00102 D10 -0.98003 -0.00002 0.00073 -0.00056 0.00017 -0.97986 D11 1.10698 -0.00000 0.00079 -0.00047 0.00032 1.10730 D12 -3.11844 -0.00000 0.00082 -0.00049 0.00034 -3.11810 D13 2.12767 -0.00001 0.00133 -0.00022 0.00110 2.12878 D14 -2.06850 0.00000 0.00139 -0.00014 0.00125 -2.06725 D15 -0.01073 0.00000 0.00142 -0.00015 0.00127 -0.00946 D16 -0.00367 -0.00001 -0.00013 -0.00007 -0.00019 -0.00386 D17 -3.13808 -0.00001 -0.00011 -0.00017 -0.00029 -3.13837 D18 -3.11420 -0.00002 -0.00068 -0.00037 -0.00105 -3.11525 D19 0.03457 -0.00002 -0.00067 -0.00048 -0.00115 0.03343 D20 -0.00691 -0.00001 -0.00034 0.00001 -0.00034 -0.00725 D21 -3.11845 -0.00000 -0.00014 0.00015 0.00001 -3.11844 D22 0.00369 0.00000 0.00037 -0.00034 0.00004 0.00373 D23 -3.13419 0.00000 0.00003 0.00001 0.00004 -3.13415 D24 0.00625 -0.00002 -0.00020 -0.00040 -0.00060 0.00565 D25 -3.14028 -0.00000 -0.00000 0.00003 0.00002 -3.14025 D26 0.00695 -0.00000 0.00001 -0.00017 -0.00016 0.00679 D27 3.14102 -0.00000 -0.00000 -0.00006 -0.00006 3.14096 D28 -0.00839 0.00002 0.00012 0.00037 0.00049 -0.00790 D29 3.13826 -0.00000 -0.00008 -0.00007 -0.00015 3.13811 D30 -0.92398 0.00002 -0.00091 0.00006 -0.00085 -0.92482 D31 1.24704 -0.00000 -0.00068 -0.00030 -0.00097 1.24607 D32 -2.98834 0.00001 -0.00073 -0.00016 -0.00089 -2.98924 D33 -2.99365 -0.00002 -0.00124 0.00020 -0.00104 -2.99469 D34 -0.82263 -0.00004 -0.00101 -0.00016 -0.00117 -0.82380 D35 1.22517 -0.00002 -0.00106 -0.00003 -0.00109 1.22408 D36 1.17220 0.00001 -0.00096 0.00010 -0.00086 1.17134 D37 -2.93997 -0.00001 -0.00073 -0.00025 -0.00099 -2.94096 D38 -0.89217 0.00000 -0.00078 -0.00012 -0.00091 -0.89307 D39 1.15733 0.00002 0.00037 0.00021 0.00058 1.15791 D40 -0.92724 0.00000 0.00025 0.00013 0.00038 -0.92686 D41 -3.02720 0.00001 0.00031 0.00008 0.00039 -3.02681 D42 -3.07535 0.00002 0.00075 -0.00013 0.00062 -3.07473 D43 1.12327 -0.00000 0.00063 -0.00021 0.00042 1.12369 D44 -0.97669 0.00000 0.00069 -0.00025 0.00044 -0.97626 D45 -0.96839 0.00001 0.00046 -0.00007 0.00038 -0.96800 D46 -3.05296 -0.00001 0.00034 -0.00015 0.00019 -3.05277 D47 1.13027 -0.00000 0.00040 -0.00020 0.00020 1.13046 D48 -3.09980 -0.00001 0.00132 -0.00028 0.00104 -3.09875 D49 0.04697 -0.00001 0.00118 -0.00013 0.00104 0.04801 D50 1.12323 0.00000 0.00129 -0.00020 0.00108 1.12431 D51 -2.01320 0.00000 0.00114 -0.00006 0.00108 -2.01211 D52 -0.99019 0.00004 0.00129 0.00007 0.00136 -0.98884 D53 2.15657 0.00004 0.00114 0.00022 0.00136 2.15793 D54 1.12763 0.00000 0.00048 -0.00026 0.00022 1.12785 D55 -0.97556 -0.00000 0.00056 -0.00038 0.00018 -0.97538 D56 -3.06351 0.00001 0.00048 -0.00024 0.00024 -3.06328 D57 -1.07252 0.00001 0.00020 0.00010 0.00030 -1.07222 D58 3.10748 0.00000 0.00029 -0.00003 0.00026 3.10773 D59 1.01953 0.00001 0.00020 0.00011 0.00031 1.01984 D60 -3.11771 -0.00001 0.00041 -0.00028 0.00014 -3.11757 D61 1.06228 -0.00001 0.00050 -0.00040 0.00010 1.06238 D62 -1.02567 -0.00000 0.00042 -0.00026 0.00015 -1.02552 D63 1.93059 0.00000 -0.00033 0.00033 0.00001 1.93060 D64 -1.24307 -0.00000 -0.00055 0.00019 -0.00037 -1.24344 D65 -2.16950 0.00001 -0.00025 0.00019 -0.00006 -2.16956 D66 0.94002 -0.00000 -0.00047 0.00004 -0.00044 0.93958 D67 -0.10745 0.00001 -0.00043 0.00050 0.00007 -0.10737 D68 3.00207 0.00000 -0.00065 0.00035 -0.00030 3.00177 D69 -0.00102 0.00001 0.00015 -0.00011 0.00004 -0.00098 D70 3.14154 0.00000 -0.00009 0.00015 0.00005 -3.14159 D71 3.13561 0.00001 0.00029 -0.00025 0.00004 3.13565 D72 -0.00501 0.00000 0.00005 0.00001 0.00005 -0.00496 D73 3.14100 0.00000 -0.00002 0.00000 -0.00002 3.14098 D74 0.00784 0.00000 0.00006 -0.00011 -0.00005 0.00780 D75 0.00424 -0.00000 -0.00015 0.00014 -0.00002 0.00422 D76 -3.12892 -0.00000 -0.00007 0.00003 -0.00005 -3.12896 D77 -3.13845 -0.00001 -0.00017 0.00013 -0.00004 -3.13849 D78 0.00307 -0.00000 -0.00016 0.00015 -0.00001 0.00306 D79 0.00219 -0.00000 0.00007 -0.00012 -0.00005 0.00214 D80 -3.13947 0.00000 0.00008 -0.00010 -0.00002 -3.13949 D81 -0.00078 -0.00000 0.00014 -0.00017 -0.00003 -0.00081 D82 -3.14099 0.00000 0.00001 0.00001 0.00002 -3.14097 D83 3.13221 -0.00000 0.00006 -0.00005 0.00001 3.13222 D84 -0.00800 0.00000 -0.00007 0.00012 0.00005 -0.00795 D85 0.00126 0.00001 -0.00022 0.00051 0.00028 0.00154 D86 -3.13476 -0.00000 -0.00037 0.00016 -0.00021 -3.13497 D87 3.13882 0.00001 0.00014 0.00013 0.00028 3.13910 D88 0.00281 -0.00000 -0.00000 -0.00022 -0.00022 0.00259 D89 -3.04605 -0.00002 -0.00076 -0.00100 -0.00176 -3.04781 D90 0.09611 -0.00002 -0.00065 -0.00119 -0.00184 0.09427 D91 0.09973 -0.00001 -0.00114 -0.00061 -0.00176 0.09797 D92 -3.04129 -0.00002 -0.00103 -0.00080 -0.00184 -3.04313 D93 -3.14137 -0.00000 0.00013 -0.00019 -0.00006 -3.14143 D94 0.00164 -0.00000 -0.00009 0.00009 0.00000 0.00164 D95 0.00029 -0.00001 0.00012 -0.00021 -0.00009 0.00020 D96 -3.13989 -0.00000 -0.00009 0.00007 -0.00003 -3.13991 D97 3.14071 0.00000 -0.00023 0.00033 0.00010 3.14081 D98 -0.00231 0.00000 -0.00002 0.00005 0.00003 -0.00228 D99 -0.00224 0.00000 -0.00011 0.00016 0.00005 -0.00219 D100 3.13792 -0.00000 0.00011 -0.00012 -0.00001 3.13791 D101 -3.13646 -0.00000 0.00005 -0.00020 -0.00016 -3.13662 D102 0.01229 -0.00001 0.00001 -0.00030 -0.00029 0.01200 D103 0.00456 -0.00000 -0.00006 -0.00001 -0.00008 0.00449 D104 -3.12987 -0.00000 -0.00010 -0.00011 -0.00021 -3.13008 D105 3.13748 0.00000 -0.00006 0.00019 0.00012 3.13761 D106 -0.00213 0.00000 -0.00006 0.00016 0.00010 -0.00204 D107 -0.00355 0.00000 0.00004 0.00000 0.00005 -0.00351 D108 3.14001 -0.00000 0.00005 -0.00003 0.00002 3.14004 D109 -0.00245 0.00000 0.00004 0.00002 0.00006 -0.00238 D110 -3.14059 -0.00000 -0.00001 -0.00000 -0.00001 -3.14060 D111 3.13211 0.00000 0.00008 0.00011 0.00020 3.13230 D112 -0.00603 0.00000 0.00003 0.00009 0.00012 -0.00591 D113 0.00044 0.00000 -0.00001 0.00001 -0.00000 0.00044 D114 -3.13980 -0.00000 0.00000 -0.00002 -0.00002 -3.13982 D115 3.14003 0.00000 -0.00001 0.00004 0.00002 3.14006 D116 -0.00021 0.00000 -0.00000 0.00001 0.00001 -0.00020 D117 -0.00075 -0.00000 -0.00001 -0.00001 -0.00002 -0.00076 D118 -3.14102 -0.00000 -0.00007 0.00002 -0.00005 -3.14107 D119 3.13740 0.00000 0.00005 0.00001 0.00006 3.13746 D120 -0.00287 0.00000 -0.00001 0.00004 0.00002 -0.00284 D121 0.00174 -0.00000 -0.00001 -0.00000 -0.00001 0.00173 D122 -3.14118 -0.00000 0.00005 -0.00003 0.00002 -3.14115 D123 -3.14119 0.00000 -0.00002 0.00002 0.00000 -3.14119 D124 -0.00093 0.00000 0.00004 -0.00000 0.00004 -0.00089 Item Value Threshold Converged? Maximum Force 0.000110 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.010246 0.000006 NO RMS Displacement 0.002154 0.000004 NO Predicted change in Energy=-3.943936D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752313 -1.703434 2.574000 2 9 0 -3.570652 -1.128932 1.738247 3 9 0 -7.008957 -1.120493 -1.435097 4 8 0 -0.870933 0.278096 -1.260832 5 7 0 -2.128326 2.044407 0.714440 6 7 0 1.549611 -1.019635 0.236904 7 7 0 -1.821082 2.737447 -0.404418 8 7 0 -3.480583 3.766707 0.721660 9 7 0 8.652872 0.948844 -1.668744 10 6 0 -1.560221 -0.213143 -0.137983 11 6 0 -0.887265 -1.563297 0.267375 12 6 0 -1.436876 0.806891 1.018889 13 6 0 -3.037093 -0.461977 -0.474894 14 6 0 -0.806667 -2.523744 -0.922427 15 6 0 0.478010 -1.381111 0.876221 16 6 0 -3.969113 -0.903514 0.466064 17 6 0 -3.516836 -0.256742 -1.770802 18 6 0 2.652284 -0.968246 1.060803 19 6 0 -5.304227 -1.131929 0.175524 20 6 0 -4.848411 -0.472384 -2.113830 21 6 0 -3.118698 2.669647 1.369563 22 6 0 2.405402 -1.307529 2.368932 23 6 0 -5.721029 -0.906848 -1.128234 24 6 0 3.948029 -0.565903 0.494527 25 6 0 -2.662202 3.758417 -0.356356 26 6 0 5.128511 -0.600350 1.253188 27 6 0 4.015730 -0.134046 -0.838849 28 6 0 6.338677 -0.211649 0.703183 29 6 0 5.220928 0.256309 -1.400756 30 6 0 6.392160 0.220680 -0.630779 31 6 0 7.638147 0.622048 -1.202907 32 1 0 -1.528100 -2.006734 1.035395 33 1 0 -0.378756 1.032100 1.174647 34 1 0 -1.858898 0.413882 1.943648 35 1 0 -0.152855 -2.116928 -1.695230 36 1 0 -1.798260 -2.690090 -1.350994 37 1 0 -0.406455 -3.487825 -0.597967 38 1 0 -1.070275 1.232769 -1.325522 39 1 0 -2.812096 0.074722 -2.524950 40 1 0 -5.990204 -1.472990 0.941659 41 1 0 -5.207174 -0.309632 -3.123874 42 1 0 -3.531877 2.301156 2.298213 43 1 0 3.088505 -1.341551 3.205647 44 1 0 -2.676245 4.518488 -1.125599 45 1 0 5.109244 -0.939751 2.283444 46 1 0 3.105333 -0.108126 -1.426870 47 1 0 7.244754 -0.243318 1.298758 48 1 0 5.261453 0.590057 -2.432242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440334 0.000000 3 F 8.754998 4.678902 0.000000 4 O 4.611651 4.273487 6.297758 0.000000 5 N 5.079602 3.632984 6.201424 2.933017 0.000000 6 N 2.562280 5.336954 8.720943 3.128315 4.810781 7 N 5.934202 4.754040 6.546758 2.772117 1.351497 8 N 7.160378 5.000884 6.402011 4.786539 2.189742 9 N 9.351699 12.858433 15.799672 9.556105 11.095677 10 C 3.863112 2.898403 5.674020 1.406138 2.479093 11 C 2.833438 3.090745 6.369426 2.392993 3.841306 12 C 3.675956 2.969493 6.386309 2.407705 1.449910 13 C 5.019618 2.372237 4.139002 2.420260 2.919304 14 C 3.915140 4.082194 6.379682 2.822934 5.029326 15 C 1.749738 4.147090 7.839948 3.023180 4.307359 16 C 5.232124 1.352048 3.591956 3.738595 3.484312 17 C 6.260659 3.616219 3.612986 2.747167 3.660557 18 C 2.537746 6.261764 9.979593 4.399593 5.661297 19 C 6.539188 2.333966 2.345279 4.868818 4.523925 20 C 7.406709 4.111231 2.355563 4.136564 4.661782 21 C 5.963156 3.843097 6.112724 4.206061 1.341995 22 C 1.712161 6.011895 10.155578 5.140405 5.876011 23 C 7.499683 3.590287 1.341107 4.994508 5.001287 24 C 3.978791 7.641623 11.139414 5.197693 6.616960 25 C 7.076561 5.394333 6.622819 4.017382 2.090325 26 C 4.702387 8.728695 12.442490 6.563939 7.742524 27 C 4.975982 8.073686 11.084778 4.922134 6.701327 28 C 6.077239 10.005377 13.548342 7.488370 8.762423 29 C 6.293472 9.437379 12.307186 6.093506 7.853845 30 C 6.766143 10.329151 13.492056 7.290595 8.816704 31 C 8.190702 11.719791 14.752220 8.516226 10.054020 32 H 2.767594 2.331643 6.076887 3.305296 4.107923 33 H 3.274240 3.895626 7.443385 2.596597 2.073054 34 H 3.420350 2.313562 6.347703 3.356070 2.059650 35 H 4.383677 4.944314 6.933014 2.537809 5.198625 36 H 4.783774 3.888702 5.442615 3.110980 5.175947 37 H 3.819446 4.586330 7.063857 3.851921 5.940778 38 H 5.210508 4.606105 6.388880 0.977406 2.437145 39 H 6.470405 4.494334 4.497772 2.325397 3.852382 40 H 6.941122 2.570440 2.609805 5.841593 5.228558 41 H 8.362053 5.195159 2.599208 4.755979 5.454673 42 H 5.870868 3.475711 6.142912 4.882643 2.131716 43 H 2.446984 6.822232 11.115040 6.184646 6.699713 44 H 8.009642 6.394915 7.118026 4.610679 3.131619 45 H 4.432886 8.699059 12.677185 7.057448 7.984322 46 H 4.908021 7.458471 10.164832 3.998428 6.050602 47 H 6.775689 10.860500 14.540002 8.525711 9.665906 48 H 7.117225 9.917358 12.429128 6.251054 8.162449 6 7 8 9 10 6 N 0.000000 7 N 5.088077 0.000000 8 N 6.960382 2.254190 0.000000 9 N 7.613325 10.700530 12.683656 0.000000 10 C 3.234506 2.974058 4.501776 10.392340 0.000000 11 C 2.496971 4.451934 5.944797 10.053538 1.562082 12 C 3.587033 2.429087 3.609099 10.442535 1.547268 13 C 4.674986 3.423444 4.417035 11.835159 1.535114 14 C 3.026291 5.383076 7.030123 10.104392 2.553835 15 C 1.299123 4.887575 6.495721 8.873213 2.558740 16 C 5.524700 4.316060 4.702654 12.934571 2.577643 17 C 5.502888 3.702399 4.733057 12.229704 2.548791 18 C 1.377439 5.990829 7.755441 6.865327 4.444376 19 C 6.855033 5.238388 5.255528 14.231358 3.867820 20 C 6.838138 4.731789 5.280232 13.583175 3.844914 21 C 6.056966 2.198958 1.324492 12.278532 3.607219 22 C 2.315341 6.474293 7.943941 7.773348 4.817517 23 C 7.398549 5.386500 5.503074 14.503267 4.332914 24 C 2.454516 6.708417 8.602754 5.395345 5.555657 25 C 6.396961 1.323697 1.353490 11.732305 4.127390 26 C 3.743949 7.885772 9.668000 4.833095 6.842838 27 C 2.832535 6.519399 8.593356 4.833680 5.620382 28 C 4.879078 8.746749 10.594599 3.511165 7.943561 29 C 4.217645 7.532505 9.619971 3.511362 6.913680 30 C 5.073611 8.593177 10.577072 2.591990 7.979437 31 C 6.468265 9.725714 11.714052 1.163386 9.297397 32 H 3.329303 4.966504 6.102725 10.940749 2.143553 33 H 2.967756 2.735317 4.159881 9.469008 2.160900 34 H 4.072577 3.303604 3.919765 11.128022 2.194438 35 H 2.799212 5.292838 7.178599 9.324188 2.833741 36 H 4.064491 5.509508 6.986869 11.071087 2.768270 37 H 3.258092 6.386912 7.988737 10.144062 3.502328 38 H 3.791874 1.917342 4.052330 9.733345 1.934156 39 H 5.277305 3.545260 4.961663 11.530077 2.710657 40 H 7.586239 6.076289 5.813865 15.069810 4.730496 41 H 7.579782 5.305257 5.863939 13.992928 4.714352 42 H 6.410786 3.228217 2.153135 12.885403 4.017982 43 H 3.359354 7.333133 8.684320 7.743886 5.836423 44 H 7.098245 2.103215 2.150465 11.890595 4.960769 45 H 4.106786 8.293118 9.918420 5.634171 7.132534 46 H 2.453419 5.780333 7.937556 5.652511 4.841452 47 H 5.845070 9.694078 11.464999 3.494297 8.921475 48 H 4.846980 7.673699 9.821476 3.494765 7.241822 11 12 13 14 15 11 C 0.000000 12 C 2.546495 0.000000 13 C 2.526980 2.530238 0.000000 14 C 1.531203 3.906277 3.070174 0.000000 15 C 1.505943 2.911099 3.876373 2.488200 0.000000 16 C 3.157938 3.105370 1.396072 3.814986 4.491462 17 C 3.574338 3.638671 1.397016 3.633738 4.922371 18 C 3.675871 4.458038 5.914701 4.279850 2.220810 19 C 4.438926 4.407572 2.451892 4.834325 5.829866 20 C 4.748780 4.805106 2.442764 4.686493 6.175513 21 C 4.910390 2.534040 3.635348 6.129439 5.439517 22 C 3.914539 4.588735 6.198633 4.757059 2.438942 23 C 5.073847 5.089303 2.797906 5.177612 6.532293 24 C 4.942313 5.581820 7.052837 5.333670 3.584869 25 C 5.644474 3.479113 4.238670 6.574877 6.147759 26 C 6.171601 6.718596 8.347605 6.607502 4.730629 27 C 5.225500 5.836734 7.069817 5.382671 4.124572 28 C 7.364178 7.848332 9.452809 7.684031 5.978712 29 C 6.588145 7.105222 8.340747 6.655028 5.510085 30 C 7.548462 8.022397 9.455217 7.709736 6.309829 31 C 8.923011 9.344870 10.754807 9.016072 7.720297 32 H 1.094148 2.815152 2.635206 2.149612 2.107420 33 H 2.796034 1.092977 3.466988 4.150283 2.578118 34 H 2.768248 1.089834 2.829244 4.236888 3.134093 35 H 2.167414 4.190927 3.542162 1.090960 2.748050 36 H 2.172255 4.239790 2.695690 1.092977 3.443156 37 H 2.164210 4.703252 4.011379 1.093113 2.719145 38 H 3.223166 2.410816 2.732052 3.787264 3.751964 39 H 3.766319 3.871188 2.131056 3.652650 4.950981 40 H 5.148087 5.092800 3.427774 5.607848 6.469198 41 H 5.633281 5.711764 3.427763 5.395658 7.033502 42 H 5.104143 2.873765 3.945863 6.409286 5.626753 43 H 4.948673 5.465967 7.200207 5.797494 3.498925 44 H 6.490681 4.462154 5.035739 7.289008 6.982971 45 H 6.357002 6.892137 8.613914 6.912644 4.860391 46 H 4.574804 5.239337 6.225822 4.625302 3.718541 47 H 8.302760 8.749398 10.435997 8.657908 6.874731 48 H 7.052063 7.538231 8.590917 6.985512 6.141071 16 17 18 19 20 16 C 0.000000 17 C 2.372011 0.000000 18 C 6.648368 6.825121 0.000000 19 C 1.385322 2.783685 8.007283 0.000000 20 C 2.759509 1.391856 8.159939 2.425677 0.000000 21 C 3.782459 4.310936 6.828897 4.544695 4.999829 22 C 6.664726 7.301675 1.373778 8.017497 8.567988 23 C 2.368757 2.386210 8.654942 1.387145 1.386225 24 C 7.924388 7.807144 1.470204 9.275041 9.175491 25 C 4.911008 4.341954 7.252134 5.583788 5.076210 26 C 9.136642 9.165403 2.510788 10.501712 10.530535 27 C 8.127274 7.590991 2.482649 9.427954 8.961755 28 C 10.333704 10.161386 3.780188 11.691132 11.539259 29 C 9.449183 8.760632 3.762544 10.732696 10.120823 30 C 10.479639 9.985779 4.273366 11.801913 11.359147 31 C 11.825451 11.203947 5.701951 13.133224 12.567486 32 H 2.738572 3.859053 4.307518 3.970366 4.826626 33 H 4.139970 4.492697 3.633394 5.471886 5.749380 34 H 2.893405 4.122577 4.800048 4.169663 5.117205 35 H 4.550537 3.844785 4.096827 5.568355 4.992795 36 H 3.347559 3.008475 5.346855 4.129156 3.847540 37 H 4.528063 4.635721 4.296008 5.489691 5.578683 38 H 4.022033 2.898721 4.939278 5.076543 4.219395 39 H 3.352879 1.084097 6.618524 3.867723 2.148237 40 H 2.152976 3.867073 8.658035 1.083444 3.411879 41 H 3.843585 2.165836 8.928403 3.401708 1.084153 42 H 3.717237 4.806241 7.103804 4.408299 5.375119 43 H 7.583348 8.341007 2.220361 8.925444 9.594109 44 H 5.796810 4.891391 7.954736 6.366037 5.532062 45 H 9.258550 9.555767 2.744507 10.626413 10.895382 46 H 7.366384 6.632759 2.670876 8.621864 7.991661 47 H 11.264104 11.190808 4.655418 12.630448 12.567532 48 H 9.789498 8.843807 4.630057 11.018134 10.170522 21 22 23 24 25 21 C 0.000000 22 C 6.879851 0.000000 23 C 5.079610 8.856048 0.000000 24 C 7.821323 2.538326 9.810213 0.000000 25 C 2.091078 7.666265 5.631778 7.944740 0.000000 26 C 8.872592 3.026600 11.112049 1.403671 9.071091 27 C 7.977333 3.776252 9.771665 1.403202 7.744601 28 C 9.908979 4.409799 12.217770 2.425744 9.894436 29 C 9.113080 4.958157 11.006980 2.426603 8.689032 30 C 10.022735 5.218039 12.175718 2.803356 9.724832 31 C 11.248110 6.622909 13.446586 4.231960 10.800493 32 H 4.950780 4.211845 4.844760 5.688279 6.038223 33 H 3.197943 3.827756 6.132101 4.662322 3.871809 34 H 2.646724 4.618265 5.108508 6.064678 4.137781 35 H 6.410966 4.870032 5.726284 4.900813 6.527564 36 H 6.154005 5.781012 4.314821 6.398278 6.581713 37 H 7.010129 4.632787 5.931890 5.356556 7.593076 38 H 3.677519 5.672957 5.123124 5.633043 3.138856 39 H 4.689869 7.285807 3.372860 7.431482 4.277252 40 H 5.058665 8.517669 2.162737 9.989555 6.334672 41 H 5.781766 9.440235 2.145528 9.847652 5.539410 42 H 1.081153 6.948302 5.179210 8.211109 3.150663 43 H 7.615135 1.080685 9.827481 2.947979 8.471610 44 H 3.136848 8.483947 6.221334 8.506283 1.081499 45 H 9.031167 2.730079 11.354975 2.165273 9.457098 46 H 7.367131 4.041855 8.867457 2.147432 7.025711 47 H 10.765292 5.069235 13.207652 3.408701 10.812079 48 H 9.434265 5.899927 11.160469 3.409883 8.782489 26 27 28 29 30 26 C 0.000000 27 C 2.415024 0.000000 28 C 1.384954 2.789259 0.000000 29 C 2.790309 1.385864 2.427943 0.000000 30 C 2.412515 2.411751 1.403290 1.402112 0.000000 31 C 3.718190 3.718350 2.452927 2.452725 1.428605 32 H 6.807041 6.144412 8.075820 7.523667 8.394523 33 H 5.744654 4.972481 6.847853 6.212166 7.054308 34 H 7.094313 6.523324 8.314462 7.831590 8.645516 35 H 6.235864 4.694924 7.177915 5.881880 7.030980 36 H 7.689534 6.371667 8.750546 7.612670 8.722057 37 H 6.511538 5.555319 7.610724 6.806647 7.744368 38 H 6.959528 5.288901 7.816301 6.366975 7.562733 39 H 8.819484 7.036031 9.707703 8.113339 9.398272 40 H 11.157257 10.250936 12.395530 11.583042 12.596190 41 H 11.228071 9.503375 12.163990 10.584646 11.876081 42 H 9.193103 8.528642 10.309518 9.719844 10.554330 43 H 2.919434 4.321546 4.254718 5.321591 5.298383 44 H 9.631996 8.155417 10.343474 8.978152 10.047486 45 H 1.084893 3.404945 2.130461 3.875095 3.388978 46 H 3.393855 1.084096 3.873288 2.146913 3.397809 47 H 2.146633 3.874003 1.084752 3.410700 2.159936 48 H 3.875195 2.148267 3.410870 1.084893 2.158751 31 32 33 34 35 31 C 0.000000 32 H 9.794926 0.000000 33 H 8.372075 3.251906 0.000000 34 H 10.006898 2.606479 1.778869 0.000000 35 H 8.273094 3.059371 4.266567 4.749422 0.000000 36 H 10.001898 2.496961 4.716837 4.526918 1.776055 37 H 9.053873 2.473780 4.855167 4.877778 1.774164 38 H 8.730672 4.034591 2.601790 3.461211 3.492680 39 H 10.547746 4.319394 4.530423 4.581701 3.544478 40 H 13.954222 4.494891 6.149643 4.651017 6.437584 41 H 13.021537 5.806485 6.602359 6.116716 5.554591 42 H 11.825679 4.916071 3.579815 2.546837 6.847250 43 H 6.632519 5.144463 4.667021 5.399165 5.926738 44 H 11.026101 6.968979 4.767021 5.190003 7.121848 45 H 4.581399 6.837427 5.935973 7.106531 6.701140 46 H 4.596707 5.579979 4.495206 6.022995 3.837068 47 H 2.676181 8.952204 7.730459 9.150096 8.197499 48 H 2.675998 8.053934 6.709471 8.359357 6.098006 36 37 38 39 40 36 H 0.000000 37 H 1.772161 0.000000 38 H 3.989917 4.822241 0.000000 39 H 3.170208 4.710850 2.411149 0.000000 40 H 4.930516 6.132558 6.055324 4.951077 0.000000 41 H 4.519998 6.287132 4.767285 2.498567 4.300593 42 H 6.421423 7.188075 4.509146 5.360782 4.704018 43 H 6.816305 5.593632 6.667389 8.346416 9.357664 44 H 7.265346 8.338549 3.662657 4.660869 7.152181 45 H 7.999153 6.724444 7.478699 9.321880 11.192966 46 H 5.542339 4.943895 4.386795 6.021227 9.497451 47 H 9.735706 8.524399 8.843381 10.763927 13.296756 48 H 7.859262 7.219339 6.459774 8.090510 11.926406 41 42 43 44 45 41 H 0.000000 42 H 6.246747 0.000000 43 H 10.485514 7.610665 0.000000 44 H 5.805984 4.167872 9.291507 0.000000 45 H 11.664675 9.228905 2.257274 10.100881 0.000000 46 H 8.486354 7.983323 4.793938 7.411003 4.298104 47 H 13.214181 11.117960 4.702844 11.268475 2.452555 48 H 10.529955 10.130534 6.343390 8.952482 4.959958 46 47 48 46 H 0.000000 47 H 4.958037 0.000000 48 H 2.479331 4.306780 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740008 0.0624069 0.0594828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.6076506043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000005 0.000093 -0.000134 Rot= 1.000000 -0.000036 -0.000000 0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3486 3322. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3049 1945. Error on total polarization charges = 0.01052 SCF Done: E(RAPF) = -1794.20956874 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000034710 -0.000002073 0.000085129 2 9 0.000004255 -0.000012339 0.000012319 3 9 0.000021442 0.000004752 -0.000000390 4 8 -0.000062160 0.000012573 0.000013645 5 7 0.000012589 -0.000041992 -0.000058394 6 7 -0.000041185 0.000012043 -0.000014866 7 7 0.000022435 0.000004619 0.000054572 8 7 -0.000035926 0.000043508 0.000047588 9 7 0.000038039 0.000028724 -0.000017259 10 6 0.000024254 0.000044190 -0.000055534 11 6 0.000000400 -0.000017251 0.000028965 12 6 -0.000009076 -0.000008162 0.000033389 13 6 0.000008368 -0.000019371 0.000101816 14 6 0.000002662 0.000011941 0.000014107 15 6 0.000010657 0.000007429 -0.000105938 16 6 0.000019634 0.000025744 -0.000073338 17 6 -0.000031488 -0.000004419 -0.000035545 18 6 0.000050157 0.000011612 0.000024731 19 6 -0.000004268 -0.000005584 0.000000852 20 6 0.000052073 0.000020391 -0.000010531 21 6 0.000000206 0.000024898 0.000008728 22 6 -0.000033909 -0.000026787 -0.000037295 23 6 -0.000052793 -0.000014805 0.000028009 24 6 -0.000029300 0.000000740 -0.000003933 25 6 0.000006746 -0.000046565 -0.000033340 26 6 -0.000021942 -0.000011152 0.000021072 27 6 0.000011055 -0.000014615 0.000008122 28 6 0.000050362 0.000011026 -0.000011445 29 6 -0.000009546 0.000012889 -0.000033208 30 6 0.000001037 0.000009872 0.000013595 31 6 -0.000048945 -0.000043819 0.000020482 32 1 -0.000020417 0.000013933 -0.000010104 33 1 -0.000001910 -0.000001428 0.000000173 34 1 0.000012726 -0.000001676 -0.000005135 35 1 0.000004871 -0.000000018 -0.000012584 36 1 0.000003996 -0.000000719 -0.000000426 37 1 0.000003241 0.000002654 -0.000003064 38 1 0.000020162 -0.000024775 0.000010770 39 1 -0.000004732 0.000005046 -0.000001266 40 1 0.000000577 0.000000914 -0.000000223 41 1 -0.000002908 0.000003287 0.000000744 42 1 0.000007015 -0.000014627 -0.000006571 43 1 -0.000008416 -0.000012348 0.000001093 44 1 -0.000001102 0.000001297 0.000011324 45 1 0.000006231 0.000009497 -0.000014849 46 1 -0.000002106 0.000002416 0.000000945 47 1 -0.000007747 -0.000001905 -0.000005957 48 1 -0.000000022 0.000000437 0.000009025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105938 RMS 0.000026916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069321 RMS 0.000013008 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= -3.54D-07 DEPred=-3.94D-07 R= 8.97D-01 Trust test= 8.97D-01 RLast= 6.65D-03 DXMaxT set to 2.52D-01 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00188 0.00341 0.00396 0.00696 0.00723 Eigenvalues --- 0.00960 0.01076 0.01277 0.01490 0.01620 Eigenvalues --- 0.01688 0.01751 0.01785 0.01866 0.02007 Eigenvalues --- 0.02059 0.02069 0.02128 0.02133 0.02157 Eigenvalues --- 0.02168 0.02171 0.02172 0.02182 0.02203 Eigenvalues --- 0.02208 0.02226 0.02235 0.02261 0.02265 Eigenvalues --- 0.02273 0.02391 0.02498 0.02508 0.02692 Eigenvalues --- 0.02920 0.03809 0.04437 0.04809 0.04981 Eigenvalues --- 0.05403 0.05599 0.05632 0.05687 0.05873 Eigenvalues --- 0.06631 0.07717 0.08237 0.09344 0.12830 Eigenvalues --- 0.14673 0.15932 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16009 0.16036 0.16091 0.16254 0.16916 Eigenvalues --- 0.17138 0.18588 0.19103 0.21969 0.22281 Eigenvalues --- 0.22587 0.23130 0.23358 0.23609 0.24045 Eigenvalues --- 0.24172 0.24611 0.24712 0.24945 0.24996 Eigenvalues --- 0.24998 0.25138 0.25318 0.25726 0.25949 Eigenvalues --- 0.26754 0.27544 0.28529 0.29146 0.30672 Eigenvalues --- 0.31132 0.31741 0.33109 0.33565 0.34425 Eigenvalues --- 0.34448 0.34494 0.34562 0.34791 0.35083 Eigenvalues --- 0.35363 0.35399 0.35421 0.35476 0.35491 Eigenvalues --- 0.35530 0.35609 0.35838 0.35864 0.36011 Eigenvalues --- 0.36214 0.39994 0.41101 0.41575 0.42301 Eigenvalues --- 0.42821 0.42980 0.44600 0.45401 0.46200 Eigenvalues --- 0.46391 0.46641 0.47412 0.47462 0.47528 Eigenvalues --- 0.48026 0.48099 0.48833 0.49853 0.52070 Eigenvalues --- 0.52942 0.53744 0.55269 0.56564 0.60402 Eigenvalues --- 0.62660 0.64969 1.26030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.83482274D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14861 0.22657 -0.19600 -0.25505 -0.04691 RFO-DIIS coefs: 0.03554 0.03993 0.01153 0.01544 0.02035 Iteration 1 RMS(Cart)= 0.00130330 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30653 0.00007 0.00023 0.00006 0.00029 3.30682 R2 3.23552 -0.00003 0.00009 -0.00015 -0.00007 3.23545 R3 2.55500 0.00001 0.00011 -0.00006 0.00006 2.55506 R4 2.53432 -0.00002 -0.00018 0.00008 -0.00009 2.53423 R5 2.65722 -0.00004 -0.00013 0.00002 -0.00011 2.65711 R6 1.84703 -0.00003 -0.00000 -0.00004 -0.00004 1.84699 R7 2.55396 -0.00004 -0.00000 -0.00007 -0.00007 2.55389 R8 2.73993 -0.00002 -0.00012 0.00006 -0.00006 2.73987 R9 2.53600 0.00002 0.00012 -0.00005 0.00007 2.53607 R10 2.45499 -0.00001 -0.00010 0.00005 -0.00005 2.45494 R11 2.60298 0.00003 0.00006 0.00002 0.00008 2.60307 R12 2.50142 -0.00000 -0.00001 0.00001 -0.00000 2.50142 R13 2.50293 0.00001 -0.00011 0.00011 0.00000 2.50293 R14 2.55772 0.00004 0.00004 0.00003 0.00007 2.55780 R15 2.19848 0.00005 0.00001 0.00003 0.00004 2.19852 R16 2.95191 -0.00001 0.00035 -0.00025 0.00009 2.95200 R17 2.92391 -0.00001 0.00006 -0.00006 0.00000 2.92391 R18 2.90095 -0.00001 0.00021 -0.00021 0.00001 2.90095 R19 2.89355 -0.00001 0.00010 -0.00012 -0.00002 2.89353 R20 2.84582 -0.00001 0.00002 -0.00004 -0.00003 2.84579 R21 2.06764 0.00000 -0.00006 0.00004 -0.00003 2.06761 R22 2.06543 -0.00000 0.00001 -0.00001 -0.00001 2.06542 R23 2.05949 -0.00001 -0.00005 0.00001 -0.00004 2.05945 R24 2.63819 -0.00005 0.00001 -0.00011 -0.00010 2.63810 R25 2.63998 0.00003 0.00010 0.00000 0.00010 2.64008 R26 2.06162 0.00001 0.00000 0.00002 0.00002 2.06164 R27 2.06543 -0.00000 -0.00004 0.00002 -0.00003 2.06540 R28 2.06568 0.00000 -0.00003 0.00002 -0.00001 2.06567 R29 2.61788 0.00001 -0.00008 0.00006 -0.00002 2.61786 R30 2.63023 -0.00003 -0.00005 -0.00002 -0.00007 2.63016 R31 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59606 -0.00001 -0.00005 0.00003 -0.00003 2.59604 R33 2.77828 -0.00001 0.00008 -0.00008 -0.00001 2.77828 R34 2.62132 -0.00001 0.00009 -0.00007 0.00003 2.62135 R35 2.04741 -0.00000 0.00002 -0.00002 0.00001 2.04742 R36 2.61958 0.00003 0.00004 0.00003 0.00007 2.61966 R37 2.04875 0.00000 0.00004 -0.00002 0.00002 2.04877 R38 2.04308 -0.00001 -0.00001 -0.00002 -0.00002 2.04306 R39 2.04220 -0.00000 0.00002 -0.00003 -0.00000 2.04220 R40 2.65255 0.00001 0.00002 0.00002 0.00004 2.65259 R41 2.65167 -0.00001 0.00018 -0.00013 0.00005 2.65172 R42 2.04374 -0.00000 -0.00000 -0.00000 -0.00001 2.04373 R43 2.61718 0.00003 -0.00006 0.00010 0.00004 2.61722 R44 2.05015 -0.00002 -0.00000 -0.00005 -0.00005 2.05010 R45 2.61890 0.00000 -0.00010 0.00007 -0.00003 2.61887 R46 2.04864 0.00000 -0.00005 0.00003 -0.00002 2.04863 R47 2.65183 -0.00001 0.00011 -0.00009 0.00002 2.65185 R48 2.04988 -0.00001 0.00002 -0.00004 -0.00002 2.04987 R49 2.64961 0.00001 0.00004 -0.00000 0.00004 2.64964 R50 2.05015 -0.00001 0.00004 -0.00006 -0.00001 2.05014 R51 2.69967 -0.00002 -0.00007 0.00000 -0.00007 2.69960 A1 1.56335 -0.00002 -0.00002 -0.00005 -0.00008 1.56327 A2 1.86931 0.00001 -0.00002 0.00008 0.00005 1.86937 A3 2.09797 -0.00001 0.00001 0.00007 0.00008 2.09805 A4 1.91028 0.00000 0.00006 -0.00010 -0.00005 1.91023 A5 2.27456 0.00001 -0.00004 0.00003 -0.00001 2.27454 A6 1.95665 -0.00001 0.00010 -0.00010 0.00000 1.95666 A7 1.79364 0.00000 -0.00000 0.00005 0.00005 1.79369 A8 1.79193 -0.00004 0.00013 -0.00020 -0.00006 1.79186 A9 1.87339 0.00001 0.00004 0.00004 0.00008 1.87347 A10 1.90463 0.00001 -0.00000 0.00022 0.00022 1.90485 A11 1.93155 -0.00002 0.00003 -0.00004 -0.00001 1.93154 A12 1.91925 -0.00003 -0.00011 -0.00010 -0.00021 1.91903 A13 1.90849 0.00000 -0.00002 -0.00006 -0.00008 1.90841 A14 1.92586 0.00001 0.00006 -0.00006 -0.00001 1.92585 A15 1.94248 0.00003 0.00004 0.00004 0.00008 1.94256 A16 1.97242 -0.00001 -0.00003 -0.00001 -0.00005 1.97238 A17 1.85472 -0.00002 -0.00010 -0.00007 -0.00017 1.85456 A18 1.92018 -0.00002 -0.00003 -0.00010 -0.00013 1.92005 A19 1.89869 0.00000 0.00015 -0.00005 0.00010 1.89878 A20 1.87153 0.00002 -0.00002 0.00020 0.00018 1.87171 A21 1.94729 -0.00003 0.00001 -0.00008 -0.00007 1.94722 A22 1.89203 0.00000 0.00005 0.00000 0.00005 1.89208 A23 1.87684 0.00002 -0.00007 0.00009 0.00002 1.87686 A24 1.89607 0.00001 -0.00001 0.00004 0.00003 1.89610 A25 1.94532 0.00001 -0.00005 0.00001 -0.00003 1.94529 A26 1.90526 -0.00001 0.00007 -0.00007 0.00000 1.90527 A27 2.14792 0.00003 0.00015 -0.00001 0.00014 2.14806 A28 2.10615 -0.00002 -0.00007 0.00000 -0.00007 2.10608 A29 2.02910 -0.00001 -0.00007 0.00000 -0.00007 2.02903 A30 1.92631 0.00001 -0.00008 0.00013 0.00005 1.92636 A31 1.93092 0.00000 0.00001 -0.00001 0.00001 1.93093 A32 1.91967 -0.00001 -0.00002 -0.00005 -0.00006 1.91961 A33 1.89938 -0.00000 0.00004 -0.00002 0.00002 1.89940 A34 1.89623 -0.00000 0.00005 -0.00006 -0.00001 1.89623 A35 1.89053 0.00000 -0.00000 -0.00000 -0.00001 1.89053 A36 1.98171 0.00000 -0.00008 0.00007 -0.00001 1.98170 A37 2.10846 -0.00001 0.00012 -0.00012 -0.00000 2.10846 A38 2.19262 0.00001 -0.00005 0.00005 0.00001 2.19263 A39 2.08308 -0.00001 0.00005 -0.00007 -0.00002 2.08306 A40 2.04191 -0.00001 -0.00011 0.00005 -0.00006 2.04185 A41 2.15819 0.00002 0.00005 0.00003 0.00008 2.15827 A42 2.13458 0.00000 0.00003 -0.00001 0.00002 2.13460 A43 2.05667 0.00000 -0.00015 0.00014 -0.00001 2.05665 A44 2.09191 -0.00001 0.00012 -0.00013 -0.00001 2.09190 A45 2.00036 -0.00001 -0.00003 -0.00000 -0.00003 2.00033 A46 2.07757 -0.00001 0.00006 -0.00006 0.00000 2.07757 A47 2.20525 0.00001 -0.00003 0.00006 0.00003 2.20528 A48 2.04874 -0.00000 0.00003 -0.00003 0.00000 2.04874 A49 2.11040 0.00000 0.00006 -0.00003 0.00003 2.11043 A50 2.12405 0.00000 -0.00009 0.00006 -0.00003 2.12402 A51 2.06640 0.00000 0.00003 -0.00001 0.00003 2.06642 A52 2.12108 0.00000 0.00007 -0.00005 0.00002 2.12111 A53 2.09570 -0.00000 -0.00010 0.00005 -0.00005 2.09565 A54 1.92702 0.00002 -0.00012 0.00018 0.00006 1.92708 A55 2.14427 -0.00002 -0.00001 -0.00014 -0.00015 2.14412 A56 2.21187 0.00001 0.00013 -0.00004 0.00009 2.21197 A57 1.92268 0.00003 0.00003 0.00009 0.00011 1.92279 A58 2.10631 -0.00003 0.00005 -0.00017 -0.00011 2.10619 A59 2.25419 -0.00000 -0.00008 0.00008 0.00000 2.25419 A60 2.06891 0.00001 0.00004 0.00002 0.00006 2.06897 A61 2.08492 -0.00000 0.00004 -0.00003 0.00001 2.08493 A62 2.12935 -0.00001 -0.00008 0.00001 -0.00007 2.12928 A63 2.12505 0.00001 -0.00012 0.00013 0.00001 2.12506 A64 2.08604 -0.00001 0.00003 -0.00005 -0.00002 2.08602 A65 2.07210 -0.00000 0.00009 -0.00008 0.00001 2.07211 A66 2.00188 0.00002 -0.00007 0.00007 0.00000 2.00188 A67 2.12291 -0.00001 -0.00002 0.00001 -0.00000 2.12291 A68 2.15838 -0.00001 0.00008 -0.00008 0.00000 2.15838 A69 2.10986 0.00000 -0.00005 0.00004 -0.00001 2.10985 A70 2.10134 0.00001 0.00003 0.00002 0.00006 2.10140 A71 2.07196 -0.00001 0.00002 -0.00006 -0.00005 2.07192 A72 2.11055 0.00001 -0.00005 0.00007 0.00002 2.11057 A73 2.07403 -0.00001 -0.00004 -0.00001 -0.00005 2.07398 A74 2.09861 -0.00000 0.00010 -0.00007 0.00003 2.09863 A75 2.09126 -0.00001 -0.00003 -0.00001 -0.00005 2.09121 A76 2.09860 0.00000 0.00001 0.00000 0.00001 2.09861 A77 2.09333 0.00001 0.00003 0.00001 0.00004 2.09337 A78 2.09050 -0.00001 -0.00004 -0.00002 -0.00006 2.09044 A79 2.09975 0.00001 0.00002 0.00002 0.00003 2.09978 A80 2.09294 0.00000 0.00002 0.00000 0.00002 2.09296 A81 2.09211 0.00001 0.00009 -0.00001 0.00008 2.09218 A82 2.09496 -0.00001 -0.00008 0.00001 -0.00007 2.09489 A83 2.09612 -0.00000 -0.00001 -0.00000 -0.00001 2.09610 A84 3.14150 0.00000 0.00053 -0.00041 0.00012 3.14162 A85 3.14164 -0.00002 0.00006 -0.00086 -0.00080 3.14084 D1 0.00692 -0.00001 -0.00002 -0.00009 -0.00011 0.00681 D2 3.11974 -0.00000 -0.00024 0.00009 -0.00015 3.11959 D3 -0.00450 0.00001 -0.00003 0.00019 0.00017 -0.00433 D4 3.13251 0.00000 0.00025 0.00001 0.00027 3.13277 D5 -2.80656 0.00002 -0.00018 0.00043 0.00025 -2.80631 D6 -0.72727 -0.00000 -0.00029 0.00046 0.00017 -0.72711 D7 1.39520 0.00001 -0.00020 0.00050 0.00030 1.39549 D8 3.11392 -0.00001 0.00069 -0.00015 0.00054 3.11446 D9 -0.00102 -0.00001 -0.00012 -0.00010 -0.00022 -0.00124 D10 -0.97986 -0.00001 0.00009 -0.00022 -0.00013 -0.97999 D11 1.10730 -0.00001 0.00011 -0.00022 -0.00010 1.10719 D12 -3.11810 -0.00001 0.00019 -0.00025 -0.00006 -3.11816 D13 2.12878 0.00000 0.00109 -0.00029 0.00080 2.12957 D14 -2.06725 -0.00000 0.00112 -0.00029 0.00083 -2.06643 D15 -0.00946 0.00000 0.00119 -0.00032 0.00087 -0.00859 D16 -0.00386 0.00001 0.00014 -0.00004 0.00009 -0.00377 D17 -3.13837 0.00000 -0.00004 -0.00002 -0.00006 -3.13843 D18 -3.11525 -0.00000 -0.00078 0.00002 -0.00076 -3.11601 D19 0.03343 -0.00001 -0.00096 0.00005 -0.00092 0.03251 D20 -0.00725 0.00000 0.00006 -0.00004 0.00002 -0.00723 D21 -3.11844 0.00000 0.00029 -0.00023 0.00006 -3.11838 D22 0.00373 0.00000 -0.00008 0.00020 0.00012 0.00385 D23 -3.13415 -0.00000 -0.00012 0.00006 -0.00006 -3.13421 D24 0.00565 0.00002 0.00007 0.00021 0.00028 0.00593 D25 -3.14025 0.00000 0.00014 -0.00010 0.00004 -3.14021 D26 0.00679 0.00000 -0.00009 0.00016 0.00007 0.00686 D27 3.14096 0.00001 0.00010 0.00013 0.00023 3.14119 D28 -0.00790 -0.00002 0.00001 -0.00023 -0.00022 -0.00812 D29 3.13811 0.00000 -0.00006 0.00008 0.00002 3.13813 D30 -0.92482 0.00001 -0.00015 0.00014 -0.00001 -0.92484 D31 1.24607 -0.00000 -0.00019 0.00003 -0.00016 1.24591 D32 -2.98924 0.00001 -0.00030 0.00023 -0.00007 -2.98931 D33 -2.99469 0.00001 -0.00012 -0.00010 -0.00021 -2.99491 D34 -0.82380 -0.00001 -0.00015 -0.00021 -0.00036 -0.82416 D35 1.22408 0.00000 -0.00026 -0.00001 -0.00027 1.22381 D36 1.17134 0.00000 -0.00011 0.00009 -0.00002 1.17132 D37 -2.94096 -0.00001 -0.00014 -0.00002 -0.00016 -2.94112 D38 -0.89307 -0.00000 -0.00025 0.00017 -0.00008 -0.89315 D39 1.15791 -0.00001 0.00021 -0.00020 0.00000 1.15791 D40 -0.92686 -0.00000 0.00014 -0.00018 -0.00004 -0.92690 D41 -3.02681 -0.00000 0.00009 -0.00014 -0.00004 -3.02685 D42 -3.07473 -0.00000 0.00019 -0.00008 0.00011 -3.07461 D43 1.12369 0.00001 0.00013 -0.00006 0.00007 1.12376 D44 -0.97626 0.00000 0.00008 -0.00001 0.00007 -0.97619 D45 -0.96800 -0.00001 0.00014 -0.00026 -0.00013 -0.96813 D46 -3.05277 0.00000 0.00008 -0.00024 -0.00017 -3.05294 D47 1.13046 -0.00000 0.00002 -0.00020 -0.00017 1.13029 D48 -3.09875 -0.00001 0.00079 -0.00049 0.00031 -3.09845 D49 0.04801 -0.00000 0.00057 -0.00016 0.00041 0.04842 D50 1.12431 -0.00002 0.00073 -0.00048 0.00026 1.12457 D51 -2.01211 -0.00001 0.00051 -0.00015 0.00036 -2.01175 D52 -0.98884 0.00001 0.00085 -0.00027 0.00057 -0.98826 D53 2.15793 0.00001 0.00062 0.00006 0.00068 2.15861 D54 1.12785 0.00000 0.00036 -0.00043 -0.00007 1.12778 D55 -0.97538 -0.00000 0.00035 -0.00049 -0.00014 -0.97552 D56 -3.06328 -0.00000 0.00035 -0.00045 -0.00010 -3.06337 D57 -1.07222 0.00001 0.00039 -0.00037 0.00002 -1.07219 D58 3.10773 0.00000 0.00039 -0.00043 -0.00004 3.10769 D59 1.01984 0.00000 0.00039 -0.00039 0.00000 1.01984 D60 -3.11757 -0.00000 0.00035 -0.00053 -0.00017 -3.11775 D61 1.06238 -0.00001 0.00034 -0.00058 -0.00024 1.06214 D62 -1.02552 -0.00001 0.00035 -0.00054 -0.00020 -1.02571 D63 1.93060 -0.00001 -0.00016 0.00014 -0.00002 1.93059 D64 -1.24344 -0.00001 -0.00041 0.00035 -0.00006 -1.24350 D65 -2.16956 0.00000 -0.00015 0.00011 -0.00005 -2.16961 D66 0.93958 0.00001 -0.00041 0.00031 -0.00010 0.93949 D67 -0.10737 0.00000 -0.00000 0.00011 0.00010 -0.10727 D68 3.00177 0.00001 -0.00026 0.00031 0.00005 3.00183 D69 -0.00098 -0.00000 0.00005 -0.00003 0.00003 -0.00095 D70 -3.14159 0.00000 -0.00005 0.00016 0.00011 -3.14148 D71 3.13565 -0.00001 0.00027 -0.00034 -0.00007 3.13558 D72 -0.00496 -0.00000 0.00017 -0.00016 0.00001 -0.00495 D73 3.14098 -0.00000 0.00003 -0.00010 -0.00007 3.14091 D74 0.00780 -0.00000 -0.00003 -0.00008 -0.00011 0.00769 D75 0.00422 0.00000 -0.00018 0.00021 0.00003 0.00425 D76 -3.12896 0.00000 -0.00024 0.00022 -0.00001 -3.12898 D77 -3.13849 0.00000 -0.00015 0.00020 0.00006 -3.13843 D78 0.00306 0.00000 -0.00010 0.00018 0.00007 0.00314 D79 0.00214 -0.00000 -0.00005 0.00002 -0.00003 0.00212 D80 -3.13949 -0.00000 -0.00001 -0.00000 -0.00001 -3.13950 D81 -0.00081 -0.00000 0.00008 -0.00013 -0.00004 -0.00085 D82 -3.14097 -0.00000 0.00004 -0.00003 0.00001 -3.14096 D83 3.13222 -0.00000 0.00013 -0.00014 -0.00001 3.13221 D84 -0.00795 0.00000 0.00009 -0.00004 0.00005 -0.00790 D85 0.00154 -0.00001 0.00006 -0.00026 -0.00020 0.00134 D86 -3.13497 -0.00000 -0.00025 -0.00006 -0.00031 -3.13528 D87 3.13910 -0.00000 0.00010 -0.00011 -0.00001 3.13909 D88 0.00259 -0.00000 -0.00021 0.00009 -0.00011 0.00248 D89 -3.04781 -0.00001 -0.00116 -0.00070 -0.00187 -3.04968 D90 0.09427 -0.00001 -0.00114 -0.00084 -0.00198 0.09230 D91 0.09797 -0.00001 -0.00121 -0.00086 -0.00207 0.09590 D92 -3.04313 -0.00002 -0.00118 -0.00100 -0.00218 -3.04531 D93 -3.14143 -0.00000 0.00000 -0.00006 -0.00005 -3.14148 D94 0.00164 0.00000 -0.00007 0.00007 0.00001 0.00165 D95 0.00020 -0.00000 -0.00004 -0.00003 -0.00007 0.00013 D96 -3.13991 0.00000 -0.00011 0.00010 -0.00001 -3.13992 D97 3.14081 0.00000 -0.00002 0.00011 0.00009 3.14090 D98 -0.00228 0.00000 0.00005 -0.00002 0.00003 -0.00225 D99 -0.00219 0.00000 0.00003 0.00001 0.00003 -0.00216 D100 3.13791 -0.00000 0.00010 -0.00012 -0.00003 3.13788 D101 -3.13662 -0.00000 -0.00005 -0.00014 -0.00019 -3.13681 D102 0.01200 -0.00001 -0.00014 -0.00021 -0.00035 0.01165 D103 0.00449 -0.00000 -0.00008 -0.00000 -0.00008 0.00441 D104 -3.13008 -0.00000 -0.00016 -0.00008 -0.00024 -3.13032 D105 3.13761 0.00000 0.00003 0.00013 0.00016 3.13777 D106 -0.00204 0.00000 0.00001 0.00013 0.00014 -0.00190 D107 -0.00351 0.00000 0.00006 -0.00000 0.00005 -0.00345 D108 3.14004 0.00000 0.00004 -0.00000 0.00003 3.14007 D109 -0.00238 -0.00000 0.00005 -0.00002 0.00003 -0.00235 D110 -3.14060 0.00000 -0.00001 0.00000 -0.00001 -3.14060 D111 3.13230 0.00000 0.00014 0.00006 0.00019 3.13249 D112 -0.00591 0.00000 0.00008 0.00008 0.00015 -0.00576 D113 0.00044 0.00000 -0.00001 0.00003 0.00002 0.00046 D114 -3.13982 -0.00000 -0.00001 -0.00003 -0.00003 -3.13985 D115 3.14006 0.00000 0.00001 0.00003 0.00004 3.14010 D116 -0.00020 -0.00000 0.00001 -0.00003 -0.00001 -0.00022 D117 -0.00076 0.00000 -0.00001 0.00005 0.00004 -0.00073 D118 -3.14107 0.00000 -0.00006 0.00010 0.00004 -3.14103 D119 3.13746 0.00000 0.00005 0.00003 0.00008 3.13754 D120 -0.00284 0.00000 0.00000 0.00008 0.00008 -0.00276 D121 0.00173 -0.00000 -0.00001 -0.00005 -0.00006 0.00166 D122 -3.14115 -0.00000 0.00004 -0.00011 -0.00007 -3.14122 D123 -3.14119 -0.00000 -0.00002 0.00000 -0.00001 -3.14120 D124 -0.00089 -0.00000 0.00003 -0.00005 -0.00002 -0.00090 Item Value Threshold Converged? Maximum Force 0.000069 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.008183 0.000006 NO RMS Displacement 0.001303 0.000004 NO Predicted change in Energy=-1.735315D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752330 -1.703248 2.574032 2 9 0 -3.571205 -1.128489 1.737981 3 9 0 -7.008638 -1.120984 -1.436289 4 8 0 -0.870993 0.278614 -1.260650 5 7 0 -2.128737 2.044235 0.715183 6 7 0 1.549528 -1.019405 0.236792 7 7 0 -1.821362 2.737829 -0.403248 8 7 0 -3.480355 3.767123 0.723612 9 7 0 8.652800 0.948311 -1.669342 10 6 0 -1.560292 -0.212860 -0.137982 11 6 0 -0.887314 -1.563081 0.267303 12 6 0 -1.437207 0.806724 1.019315 13 6 0 -3.037102 -0.461825 -0.475079 14 6 0 -0.806511 -2.523462 -0.922525 15 6 0 0.477956 -1.380870 0.876117 16 6 0 -3.969341 -0.903260 0.465632 17 6 0 -3.516564 -0.256887 -1.771196 18 6 0 2.652262 -0.968062 1.060686 19 6 0 -5.304351 -1.131890 0.174821 20 6 0 -4.847996 -0.472695 -2.114526 21 6 0 -3.118769 2.669553 1.370819 22 6 0 2.405400 -1.307524 2.368759 23 6 0 -5.720884 -0.907095 -1.129087 24 6 0 3.948013 -0.565803 0.494373 25 6 0 -2.662191 3.759010 -0.354617 26 6 0 5.128173 -0.598203 1.253664 27 6 0 4.016072 -0.136242 -0.839754 28 6 0 6.338391 -0.209817 0.703503 29 6 0 5.221276 0.253799 -1.401827 30 6 0 6.392178 0.220138 -0.631225 31 6 0 7.638195 0.621101 -1.203481 32 1 0 -1.528286 -2.006450 1.035227 33 1 0 -0.379138 1.031954 1.175366 34 1 0 -1.859368 0.413299 1.943812 35 1 0 -0.152679 -2.116579 -1.695293 36 1 0 -1.798042 -2.689950 -1.351144 37 1 0 -0.406200 -3.487478 -0.598014 38 1 0 -1.070195 1.233311 -1.325097 39 1 0 -2.811664 0.074516 -2.525219 40 1 0 -5.990493 -1.472884 0.940843 41 1 0 -5.206528 -0.310186 -3.124702 42 1 0 -3.531939 2.300546 2.299252 43 1 0 3.088560 -1.341872 3.205413 44 1 0 -2.676047 4.519482 -1.123461 45 1 0 5.108648 -0.935576 2.284555 46 1 0 3.105908 -0.111900 -1.428186 47 1 0 7.244206 -0.239878 1.299542 48 1 0 5.262091 0.585726 -2.433882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440978 0.000000 3 F 8.755246 4.678888 0.000000 4 O 4.611696 4.273508 6.297651 0.000000 5 N 5.079320 3.632218 6.201684 2.933130 0.000000 6 N 2.562393 5.337356 8.720764 3.128275 4.810860 7 N 5.933907 4.753444 6.547171 2.772378 1.351458 8 N 7.159933 5.000422 6.403713 4.787041 2.189814 9 N 9.351707 12.858820 15.799270 9.556054 11.096330 10 C 3.863224 2.898515 5.674043 1.406080 2.479011 11 C 2.833563 3.091122 6.369324 2.393062 3.841153 12 C 3.675755 2.969087 6.386462 2.407849 1.449877 13 C 5.019761 2.372202 4.139023 2.420207 2.919278 14 C 3.915181 4.082618 6.379442 2.823139 5.029336 15 C 1.749893 4.147555 7.839889 3.023131 4.307214 16 C 5.232543 1.352077 3.591940 3.738534 3.483938 17 C 6.260704 3.616213 3.612951 2.747082 3.661052 18 C 2.537806 6.262269 9.979542 4.399560 5.661382 19 C 6.539576 2.333940 2.345291 4.868754 4.523747 20 C 7.406787 4.111213 2.355559 4.136438 4.662248 21 C 5.962761 3.842477 6.113846 4.206390 1.342030 22 C 1.712126 6.012466 10.155654 5.140349 5.875968 23 C 7.499963 3.590294 1.341057 4.994462 5.001519 24 C 3.978838 7.642108 11.139295 5.197689 6.617246 25 C 7.076171 5.393785 6.623893 4.017765 2.090335 26 C 4.702394 8.728972 12.442321 6.563580 7.741782 27 C 4.976089 8.074407 11.084665 4.922668 6.703058 28 C 6.077278 10.005709 13.548141 7.488103 8.762029 29 C 6.293566 9.438053 12.306991 6.093955 7.855576 30 C 6.766164 10.329615 13.491798 7.290628 8.817377 31 C 8.190687 11.720235 14.751908 8.516270 10.054827 32 H 2.767862 2.331994 6.076734 3.305238 4.107434 33 H 3.273807 3.895298 7.443532 2.596847 2.073060 34 H 3.420222 2.312978 6.347763 3.356128 2.059621 35 H 4.383722 4.944696 6.932711 2.538078 5.198805 36 H 4.783825 3.889082 5.442354 3.111267 5.176057 37 H 3.819364 4.586825 7.063653 3.852086 5.940662 38 H 5.210392 4.606040 6.389067 0.977385 2.437386 39 H 6.470306 4.494330 4.497731 2.325295 3.853101 40 H 6.941616 2.570407 2.609829 5.841540 5.228212 41 H 8.362067 5.195150 2.599179 4.755863 5.455347 42 H 5.870335 3.474889 6.143987 4.882801 2.131654 43 H 2.446877 6.822856 11.115197 6.184638 6.699787 44 H 8.009220 6.394431 7.119275 4.611074 3.131615 45 H 4.432902 8.699184 12.677053 7.056829 7.982602 46 H 4.908103 7.459350 10.164761 3.999539 6.053466 47 H 6.775710 10.860708 14.539763 8.525250 9.664922 48 H 7.117341 9.918170 12.428952 6.251841 8.165059 6 7 8 9 10 6 N 0.000000 7 N 5.088158 0.000000 8 N 6.960428 2.254222 0.000000 9 N 7.613260 10.701095 12.684060 0.000000 10 C 3.234493 2.974069 4.502138 10.392335 0.000000 11 C 2.496940 4.451956 5.945011 10.053430 1.562131 12 C 3.587154 2.429079 3.609135 10.443044 1.547268 13 C 4.674915 3.423590 4.417842 11.835057 1.535118 14 C 3.026074 5.383378 7.030694 10.103936 2.553933 15 C 1.299099 4.887466 6.495638 8.873134 2.558730 16 C 5.524832 4.315820 4.702992 12.934639 2.577697 17 C 5.502611 3.703149 4.734768 12.229321 2.548789 18 C 1.377483 5.990830 7.755294 6.865275 4.444406 19 C 6.855082 5.238331 5.256278 14.231312 3.867873 20 C 6.837829 4.732489 5.282189 13.582671 3.844898 21 C 6.057014 2.198918 1.324493 12.279051 3.607442 22 C 2.315342 6.474135 7.943593 7.773356 4.817546 23 C 7.398454 5.386890 5.504613 14.503006 4.332987 24 C 2.454554 6.708607 8.602759 5.395297 5.555706 25 C 6.396998 1.323695 1.353527 11.732755 4.127573 26 C 3.744081 7.884828 9.666633 4.833080 6.842568 27 C 2.832449 6.521231 8.595161 4.833603 5.620871 28 C 4.879187 8.746147 10.593594 3.511146 7.943381 29 C 4.217565 7.534343 9.621815 3.511306 6.914097 30 C 5.073577 8.593776 10.577504 2.591975 7.979509 31 C 6.468193 9.726465 11.714662 1.163407 9.297469 32 H 3.329368 4.966215 6.102608 10.940742 2.143457 33 H 2.967952 2.735333 4.159662 9.469702 2.160919 34 H 4.072730 3.303569 3.919773 11.128648 2.194399 35 H 2.798973 5.293313 7.179309 9.323662 2.833856 36 H 4.064294 5.509976 6.987745 11.070605 2.768440 37 H 3.257784 6.387102 7.989140 10.143443 3.502382 38 H 3.791724 1.917716 4.052935 9.733260 1.934127 39 H 5.276871 3.546364 4.963607 11.529527 2.710612 40 H 7.586385 6.076046 5.814262 15.069880 4.730561 41 H 7.579374 5.306228 5.866314 13.992243 4.714340 42 H 6.410703 3.228126 2.153172 12.885889 4.018049 43 H 3.359362 7.333057 8.683998 7.743962 5.836504 44 H 7.098242 2.103208 2.150497 11.890922 4.960962 45 H 4.107030 8.291153 9.915790 5.634124 7.132024 46 H 2.453169 5.783549 7.940775 5.652452 4.842338 47 H 5.845209 9.692820 11.463157 3.494311 8.921121 48 H 4.846862 7.676609 9.824531 3.494696 7.242499 11 12 13 14 15 11 C 0.000000 12 C 2.546347 0.000000 13 C 2.526952 2.530236 0.000000 14 C 1.531192 3.906233 3.070194 0.000000 15 C 1.505928 2.911000 3.876340 2.488069 0.000000 16 C 3.158099 3.105208 1.396020 3.815171 4.491666 17 C 3.574154 3.638948 1.397069 3.633454 4.922173 18 C 3.675881 4.458176 5.914703 4.279662 2.220829 19 C 4.438998 4.407516 2.451892 4.834378 5.829999 20 C 4.748585 4.805347 2.442794 4.686162 6.175314 21 C 4.910431 2.534036 3.635868 6.129712 5.439401 22 C 3.914510 4.588755 6.198665 4.756829 2.438934 23 C 5.073817 5.089469 2.797977 5.177487 6.532299 24 C 4.942318 5.582114 7.052835 5.333435 3.584879 25 C 5.644610 3.479119 4.239164 6.575372 6.147649 26 C 6.171708 6.718107 8.347387 6.607791 4.730711 27 C 5.225384 5.838114 7.070096 5.381726 4.124509 28 C 7.364266 7.848122 9.452642 7.684175 5.978784 29 C 6.588013 7.106550 8.340971 6.654106 5.510013 30 C 7.548392 8.022945 9.455199 7.709301 6.309780 31 C 8.922901 9.345491 10.754779 9.015557 7.720209 32 H 1.094134 2.814693 2.635036 2.149663 2.107529 33 H 2.795895 1.092974 3.467004 4.150274 2.577960 34 H 2.767969 1.089815 2.829122 4.236621 3.134023 35 H 2.167448 4.191040 3.542180 1.090973 2.747930 36 H 2.172241 4.239812 2.695793 1.092963 3.443044 37 H 2.164151 4.703074 4.011401 1.093107 2.718932 38 H 3.223196 2.411004 2.732168 3.787471 3.751807 39 H 3.766036 3.871561 2.131094 3.652227 4.950640 40 H 5.148226 5.092660 3.427768 5.607987 6.469428 41 H 5.633032 5.712105 3.427813 5.395213 7.033226 42 H 5.103967 2.873612 3.946197 6.409279 5.626491 43 H 4.948636 5.466083 7.200294 5.797206 3.498913 44 H 6.490868 4.462151 5.036287 7.289623 6.982851 45 H 6.357250 6.890911 8.613551 6.913454 4.860585 46 H 4.574542 5.241567 6.226350 4.623673 3.718363 47 H 8.302891 8.748762 10.435701 8.658313 6.874830 48 H 7.051875 7.540159 8.591326 6.984209 6.140971 16 17 18 19 20 16 C 0.000000 17 C 2.371962 0.000000 18 C 6.648603 6.824935 0.000000 19 C 1.385314 2.783666 8.007452 0.000000 20 C 2.759463 1.391819 8.159732 2.425677 0.000000 21 C 3.782569 4.312140 6.828852 4.545124 5.001158 22 C 6.665032 7.301556 1.373765 8.017760 8.567878 23 C 2.368764 2.386232 8.654963 1.387158 1.386264 24 C 7.924595 7.806929 1.470202 9.275172 9.175228 25 C 4.911029 4.343279 7.252013 5.584104 5.077632 26 C 9.136675 9.165029 2.510811 10.501728 10.530167 27 C 8.127680 7.590964 2.482654 9.428201 8.961582 28 C 10.333770 10.161028 3.780220 11.691158 11.538876 29 C 9.449531 8.760541 3.762545 10.732883 10.120572 30 C 10.479800 9.985502 4.273331 11.801970 11.358773 31 C 11.825587 11.203651 5.701879 13.133248 12.567075 32 H 2.738652 3.858786 4.307654 3.970368 4.826368 33 H 4.139848 4.492970 3.633538 5.471841 5.749614 34 H 2.893153 4.122709 4.800299 4.169514 5.117323 35 H 4.550676 3.844469 4.096609 5.568364 4.992406 36 H 3.347757 3.008247 5.346684 4.129204 3.847232 37 H 4.528300 4.635454 4.295688 5.489805 5.578376 38 H 4.022027 2.899037 4.939098 5.076615 4.219649 39 H 3.352828 1.084095 6.618170 3.867703 2.148198 40 H 2.152986 3.867057 8.658315 1.083447 3.411885 41 H 3.843548 2.165825 8.928093 3.401708 1.084162 42 H 3.717238 4.807208 7.103674 4.408659 5.376273 43 H 7.583716 8.340952 2.220348 8.925779 9.594068 44 H 5.796893 4.892825 7.954528 6.366438 5.533661 45 H 9.258478 9.555313 2.744584 10.626385 10.894996 46 H 7.366950 6.632933 2.670823 8.622208 7.991610 47 H 11.264064 11.190348 4.655455 12.630399 12.567077 48 H 9.789974 8.843864 4.630061 11.018404 10.170354 21 22 23 24 25 21 C 0.000000 22 C 6.879642 0.000000 23 C 5.080644 8.856170 0.000000 24 C 7.821451 2.538331 9.810182 0.000000 25 C 2.091055 7.665965 5.632756 7.944784 0.000000 26 C 8.871528 3.026560 11.111929 1.403691 9.069821 27 C 7.979040 3.776337 9.771706 1.403229 7.746453 28 C 9.908278 4.409814 12.217639 2.425772 9.893517 29 C 9.114811 4.958246 11.006949 2.426628 8.690926 30 C 10.023269 5.218051 12.175582 2.803323 9.725314 31 C 11.248798 6.622887 13.446409 4.231890 10.801157 32 H 4.950481 4.211970 4.844658 5.688395 6.038041 33 H 3.197736 3.827661 6.132264 4.662704 3.871694 34 H 2.646713 4.618448 5.108567 6.065080 4.137762 35 H 6.411380 4.869790 5.726111 4.900532 6.528216 36 H 6.154484 5.780805 4.314692 6.398054 6.582469 37 H 7.010233 4.632389 5.931803 5.356180 7.593439 38 H 3.677963 5.672757 5.123345 5.632912 3.139337 39 H 4.691231 7.285521 3.372878 7.431096 4.278943 40 H 5.058800 8.518058 2.162734 9.989797 6.334707 41 H 5.783363 9.440033 2.145540 9.847267 5.541243 42 H 1.081140 6.948021 5.180150 8.211165 3.150651 43 H 7.614998 1.080684 9.827676 2.947996 8.471360 44 H 3.136826 8.483555 6.222444 8.506215 1.081495 45 H 9.028967 2.730015 11.354845 2.165307 9.454644 46 H 7.370042 4.041908 8.867584 2.147418 7.029044 47 H 10.763881 5.069235 13.207459 3.408726 10.810368 48 H 9.436996 5.900037 11.160499 3.409912 8.785631 26 27 28 29 30 26 C 0.000000 27 C 2.415072 0.000000 28 C 1.384972 2.789305 0.000000 29 C 2.790377 1.385848 2.428024 0.000000 30 C 2.412508 2.411716 1.403300 1.402132 0.000000 31 C 3.718128 3.718285 2.452856 2.452703 1.428568 32 H 6.807300 6.144358 8.076048 7.523599 8.394553 33 H 5.744042 4.974259 6.847616 6.213862 7.055036 34 H 7.094024 6.524648 8.314439 7.832896 8.646163 35 H 6.236121 4.693843 7.178019 5.880833 7.030479 36 H 7.689792 6.370783 8.750668 7.611771 8.721618 37 H 6.511982 5.553891 7.610947 6.805273 7.743737 38 H 6.958751 5.289739 7.815688 6.367726 7.562737 39 H 8.818930 7.035851 9.707163 8.113093 9.397826 40 H 11.157404 10.251267 12.395687 11.583320 12.596359 41 H 11.227604 9.503030 12.163486 10.584208 11.875549 42 H 9.192037 8.530168 10.308819 9.721416 10.554804 43 H 2.919314 4.321712 4.254704 5.321776 5.298449 44 H 9.630539 8.157249 10.342348 8.980047 10.047853 45 H 1.084868 3.404991 2.130428 3.875140 3.388938 46 H 3.393872 1.084087 3.873324 2.146908 3.397789 47 H 2.146648 3.874039 1.084743 3.410771 2.159960 48 H 3.875257 2.148265 3.410937 1.084886 2.158778 31 32 33 34 35 31 C 0.000000 32 H 9.794908 0.000000 33 H 8.372893 3.251473 0.000000 34 H 10.007614 2.605826 1.778855 0.000000 35 H 8.272514 3.059439 4.266759 4.749333 0.000000 36 H 10.001372 2.496939 4.716896 4.526660 1.776067 37 H 9.053137 2.473863 4.854984 4.877360 1.774164 38 H 8.730730 4.034480 2.602003 3.461355 3.492942 39 H 10.547289 4.319057 4.530806 4.581908 3.543992 40 H 13.954355 4.494985 6.149514 4.650788 6.437673 41 H 13.020956 5.806184 6.602698 6.116922 5.554067 42 H 11.826308 4.915547 3.579470 2.546671 6.847393 43 H 6.632556 5.144574 4.667019 5.399468 5.926442 44 H 11.026666 6.968865 4.766892 5.189978 7.122618 45 H 4.581294 6.837871 5.934413 7.105548 6.701904 46 H 4.596674 5.579738 4.498047 6.024962 3.835162 47 H 2.676124 8.952501 7.729706 9.149688 8.197863 48 H 2.676006 8.053776 6.711873 8.361166 6.096531 36 37 38 39 40 36 H 0.000000 37 H 1.772141 0.000000 38 H 3.990290 4.822384 0.000000 39 H 3.169882 4.710433 2.411600 0.000000 40 H 4.930628 6.132781 6.055354 4.951059 0.000000 41 H 4.519574 6.286691 4.767621 2.498549 4.300595 42 H 6.421592 7.187880 4.509444 5.361859 4.704098 43 H 6.816041 5.593123 6.667258 8.346194 9.358132 44 H 7.266268 8.339048 3.663105 4.662729 7.152297 45 H 7.999907 6.725693 7.477416 9.321242 11.193086 46 H 5.540849 4.941519 4.388628 6.021287 9.497846 47 H 9.736080 8.525042 8.842414 10.763279 13.296851 48 H 7.857980 7.217404 6.461161 8.090439 11.926747 41 42 43 44 45 41 H 0.000000 42 H 6.248156 0.000000 43 H 10.485381 7.610476 0.000000 44 H 5.808098 4.167877 9.291142 0.000000 45 H 11.664219 9.226724 2.256947 10.098203 0.000000 46 H 8.486110 7.985907 4.794098 7.414415 4.298123 47 H 13.213616 11.116586 4.702779 11.266494 2.452521 48 H 10.529571 10.133021 6.343620 8.955761 4.959995 46 47 48 46 H 0.000000 47 H 4.958064 0.000000 48 H 2.479361 4.306839 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739575 0.0624022 0.0594860 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5687097827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000040 0.000042 -0.000029 Rot= 1.000000 -0.000033 -0.000003 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2233 2080. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 115. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3258 559. Error on total polarization charges = 0.01052 SCF Done: E(RAPF) = -1794.20956892 A.U. after 7 cycles NFock= 7 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 0.000016690 -0.000005008 0.000017456 2 9 0.000000874 -0.000013720 0.000004302 3 9 -0.000010506 0.000002042 -0.000004216 4 8 -0.000037862 0.000021385 0.000012377 5 7 -0.000012135 0.000028478 -0.000010446 6 7 -0.000019974 0.000012192 0.000007428 7 7 0.000020198 -0.000005950 0.000006348 8 7 -0.000027289 0.000002820 0.000012796 9 7 0.000004318 -0.000014143 -0.000002855 10 6 0.000006245 -0.000007449 -0.000007580 11 6 0.000002375 0.000018121 -0.000003436 12 6 -0.000006514 -0.000008737 -0.000012547 13 6 0.000004641 -0.000001515 0.000029795 14 6 -0.000000129 0.000010294 0.000013769 15 6 0.000005014 -0.000003392 -0.000042284 16 6 0.000025348 0.000007834 -0.000024708 17 6 -0.000003336 0.000001233 -0.000004843 18 6 0.000033785 0.000005812 0.000005707 19 6 -0.000032880 -0.000001523 -0.000023568 20 6 0.000011168 0.000006509 -0.000005744 21 6 0.000017026 0.000000078 0.000007923 22 6 -0.000018027 -0.000013208 -0.000015811 23 6 0.000010145 -0.000006516 0.000033876 24 6 -0.000016094 -0.000007283 -0.000012037 25 6 0.000022013 -0.000028637 0.000001889 26 6 -0.000017361 0.000005568 -0.000007046 27 6 0.000001756 -0.000017054 0.000032914 28 6 0.000010182 0.000004151 -0.000025835 29 6 0.000007937 0.000004609 -0.000009203 30 6 0.000000295 -0.000018326 0.000015430 31 6 -0.000000082 0.000036326 -0.000003966 32 1 -0.000011149 -0.000003270 0.000001162 33 1 -0.000000134 0.000004473 -0.000001476 34 1 0.000010307 -0.000003651 0.000001683 35 1 -0.000000765 0.000000403 -0.000004237 36 1 -0.000004276 -0.000001733 -0.000006321 37 1 0.000004932 -0.000003120 -0.000006450 38 1 0.000010407 -0.000013657 0.000012697 39 1 -0.000002742 0.000005864 -0.000000292 40 1 0.000005278 0.000000532 0.000000725 41 1 0.000001599 0.000003789 0.000004820 42 1 -0.000000315 -0.000004585 0.000006774 43 1 -0.000004893 -0.000008243 -0.000001394 44 1 -0.000002761 0.000002522 0.000009515 45 1 0.000003363 0.000002951 0.000000387 46 1 -0.000005808 0.000003630 -0.000003700 47 1 -0.000002569 -0.000001843 -0.000005255 48 1 0.000001703 0.000000945 0.000005477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042284 RMS 0.000013097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034365 RMS 0.000008645 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= -1.79D-07 DEPred=-1.74D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.95D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00156 0.00337 0.00399 0.00655 0.00707 Eigenvalues --- 0.00840 0.00995 0.01279 0.01491 0.01645 Eigenvalues --- 0.01704 0.01734 0.01793 0.01968 0.02051 Eigenvalues --- 0.02059 0.02124 0.02132 0.02154 0.02167 Eigenvalues --- 0.02168 0.02172 0.02182 0.02202 0.02206 Eigenvalues --- 0.02212 0.02230 0.02241 0.02262 0.02272 Eigenvalues --- 0.02284 0.02398 0.02503 0.02509 0.02864 Eigenvalues --- 0.03111 0.03877 0.04797 0.04919 0.05202 Eigenvalues --- 0.05457 0.05597 0.05664 0.05705 0.05869 Eigenvalues --- 0.06664 0.07777 0.08412 0.09353 0.12814 Eigenvalues --- 0.14750 0.15851 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16009 Eigenvalues --- 0.16011 0.16068 0.16109 0.16209 0.16954 Eigenvalues --- 0.17351 0.18885 0.19047 0.21987 0.22186 Eigenvalues --- 0.22535 0.22866 0.23413 0.23510 0.24018 Eigenvalues --- 0.24285 0.24615 0.24696 0.24959 0.24984 Eigenvalues --- 0.24999 0.25115 0.25353 0.25740 0.26041 Eigenvalues --- 0.26955 0.27653 0.28707 0.29230 0.30658 Eigenvalues --- 0.31387 0.32104 0.33059 0.33533 0.34424 Eigenvalues --- 0.34453 0.34532 0.34609 0.34786 0.35035 Eigenvalues --- 0.35372 0.35399 0.35406 0.35477 0.35489 Eigenvalues --- 0.35541 0.35612 0.35829 0.35903 0.36082 Eigenvalues --- 0.36185 0.39831 0.41231 0.41582 0.42303 Eigenvalues --- 0.42753 0.43010 0.44260 0.45281 0.46263 Eigenvalues --- 0.46480 0.46651 0.47319 0.47481 0.47525 Eigenvalues --- 0.47937 0.48178 0.48786 0.51128 0.52048 Eigenvalues --- 0.52721 0.53202 0.55545 0.56943 0.60689 Eigenvalues --- 0.62681 0.65095 1.26156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.92266371D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37630 0.14144 -0.21064 -0.20850 -0.32963 RFO-DIIS coefs: 0.09552 0.12189 0.03426 -0.03607 0.01543 Iteration 1 RMS(Cart)= 0.00126139 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000120 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 3.30682 0.00002 0.00036 -0.00015 0.00021 3.30703 R2 3.23545 -0.00002 -0.00006 0.00000 -0.00006 3.23539 R3 2.55506 0.00001 0.00008 -0.00003 0.00004 2.55510 R4 2.53423 0.00001 -0.00014 0.00008 -0.00006 2.53417 R5 2.65711 -0.00003 -0.00017 0.00006 -0.00011 2.65700 R6 1.84699 -0.00002 -0.00004 0.00001 -0.00003 1.84696 R7 2.55389 -0.00002 -0.00016 0.00011 -0.00006 2.55383 R8 2.73987 -0.00001 -0.00014 0.00011 -0.00003 2.73983 R9 2.53607 -0.00001 0.00016 -0.00013 0.00004 2.53611 R10 2.45494 -0.00001 -0.00005 0.00001 -0.00004 2.45490 R11 2.60307 0.00001 0.00010 -0.00004 0.00007 2.60313 R12 2.50142 -0.00001 0.00000 -0.00002 -0.00002 2.50141 R13 2.50293 -0.00000 -0.00010 0.00009 -0.00000 2.50292 R14 2.55780 0.00002 0.00010 -0.00004 0.00006 2.55786 R15 2.19852 0.00000 0.00006 -0.00003 0.00002 2.19854 R16 2.95200 -0.00002 0.00016 -0.00011 0.00005 2.95205 R17 2.92391 -0.00001 0.00002 -0.00004 -0.00002 2.92390 R18 2.90095 -0.00001 0.00020 -0.00021 -0.00000 2.90095 R19 2.89353 -0.00001 0.00004 -0.00007 -0.00002 2.89351 R20 2.84579 -0.00001 -0.00004 0.00002 -0.00003 2.84577 R21 2.06761 0.00001 -0.00008 0.00007 -0.00001 2.06760 R22 2.06542 0.00000 0.00001 -0.00001 -0.00000 2.06542 R23 2.05945 -0.00000 -0.00009 0.00007 -0.00002 2.05943 R24 2.63810 -0.00002 -0.00004 -0.00003 -0.00007 2.63802 R25 2.64008 0.00000 0.00016 -0.00010 0.00007 2.64015 R26 2.06164 0.00000 0.00005 -0.00003 0.00001 2.06165 R27 2.06540 0.00001 -0.00007 0.00006 -0.00001 2.06539 R28 2.06567 0.00000 -0.00003 0.00003 -0.00000 2.06567 R29 2.61786 0.00002 -0.00006 0.00007 0.00001 2.61787 R30 2.63016 -0.00001 -0.00008 0.00003 -0.00005 2.63011 R31 2.04864 0.00000 -0.00001 0.00001 -0.00000 2.04864 R32 2.59604 -0.00000 -0.00003 0.00001 -0.00002 2.59602 R33 2.77828 -0.00001 0.00004 -0.00006 -0.00002 2.77826 R34 2.62135 -0.00002 0.00007 -0.00008 -0.00001 2.62134 R35 2.04742 -0.00000 0.00002 -0.00002 -0.00000 2.04742 R36 2.61966 0.00001 0.00008 -0.00003 0.00005 2.61971 R37 2.04877 -0.00000 0.00004 -0.00004 0.00001 2.04878 R38 2.04306 0.00000 -0.00006 0.00005 -0.00001 2.04305 R39 2.04220 -0.00000 0.00001 -0.00002 -0.00000 2.04219 R40 2.65259 -0.00001 0.00008 -0.00006 0.00002 2.65261 R41 2.65172 -0.00002 0.00017 -0.00016 0.00001 2.65173 R42 2.04373 -0.00000 -0.00004 0.00003 -0.00001 2.04372 R43 2.61722 0.00001 -0.00000 0.00003 0.00003 2.61725 R44 2.05010 0.00000 -0.00006 0.00004 -0.00002 2.05008 R45 2.61887 0.00001 -0.00009 0.00008 -0.00001 2.61886 R46 2.04863 0.00001 -0.00005 0.00005 -0.00000 2.04862 R47 2.65185 -0.00002 0.00010 -0.00011 -0.00001 2.65185 R48 2.04987 -0.00000 -0.00001 -0.00001 -0.00002 2.04985 R49 2.64964 -0.00001 0.00008 -0.00006 0.00002 2.64966 R50 2.05014 -0.00001 0.00001 -0.00002 -0.00002 2.05012 R51 2.69960 0.00001 -0.00014 0.00011 -0.00003 2.69957 A1 1.56327 -0.00000 -0.00011 0.00006 -0.00005 1.56322 A2 1.86937 -0.00001 -0.00016 0.00018 0.00002 1.86939 A3 2.09805 -0.00003 -0.00001 0.00003 0.00002 2.09807 A4 1.91023 0.00002 0.00008 -0.00008 0.00000 1.91023 A5 2.27454 0.00001 -0.00004 0.00004 -0.00000 2.27454 A6 1.95666 0.00000 -0.00002 0.00003 0.00002 1.95667 A7 1.79369 -0.00002 -0.00023 0.00024 0.00001 1.79370 A8 1.79186 -0.00001 -0.00030 0.00026 -0.00004 1.79182 A9 1.87347 0.00002 -0.00002 0.00008 0.00006 1.87353 A10 1.90485 -0.00002 0.00011 -0.00005 0.00007 1.90492 A11 1.93154 -0.00001 0.00002 -0.00004 -0.00002 1.93152 A12 1.91903 0.00000 -0.00035 0.00026 -0.00009 1.91894 A13 1.90841 -0.00001 0.00006 -0.00009 -0.00004 1.90837 A14 1.92585 0.00002 0.00017 -0.00015 0.00002 1.92587 A15 1.94256 0.00001 0.00015 -0.00009 0.00006 1.94262 A16 1.97238 -0.00000 -0.00016 0.00014 -0.00002 1.97236 A17 1.85456 -0.00000 -0.00022 0.00012 -0.00010 1.85445 A18 1.92005 -0.00000 -0.00017 0.00008 -0.00009 1.91996 A19 1.89878 -0.00000 0.00022 -0.00017 0.00005 1.89883 A20 1.87171 0.00000 0.00020 -0.00009 0.00011 1.87182 A21 1.94722 -0.00003 -0.00013 0.00006 -0.00007 1.94716 A22 1.89208 -0.00000 0.00008 -0.00009 -0.00001 1.89207 A23 1.87686 0.00002 -0.00003 0.00009 0.00006 1.87692 A24 1.89610 0.00001 0.00006 -0.00004 0.00002 1.89612 A25 1.94529 0.00001 0.00000 -0.00001 -0.00001 1.94528 A26 1.90527 -0.00001 0.00002 -0.00001 0.00001 1.90528 A27 2.14806 0.00002 0.00026 -0.00014 0.00013 2.14818 A28 2.10608 -0.00002 -0.00013 0.00006 -0.00007 2.10601 A29 2.02903 -0.00001 -0.00013 0.00007 -0.00006 2.02898 A30 1.92636 0.00000 0.00010 -0.00007 0.00003 1.92639 A31 1.93093 0.00000 -0.00000 0.00002 0.00002 1.93095 A32 1.91961 0.00000 -0.00010 0.00007 -0.00003 1.91958 A33 1.89940 -0.00000 0.00003 -0.00002 0.00001 1.89941 A34 1.89623 -0.00000 -0.00000 -0.00002 -0.00002 1.89620 A35 1.89053 -0.00000 -0.00002 0.00002 -0.00001 1.89052 A36 1.98170 -0.00000 0.00001 -0.00003 -0.00002 1.98168 A37 2.10846 -0.00001 0.00003 -0.00005 -0.00002 2.10844 A38 2.19263 0.00001 -0.00005 0.00008 0.00003 2.19266 A39 2.08306 0.00000 0.00005 -0.00006 -0.00001 2.08306 A40 2.04185 -0.00001 -0.00016 0.00011 -0.00006 2.04179 A41 2.15827 0.00000 0.00011 -0.00005 0.00006 2.15834 A42 2.13460 0.00000 0.00006 -0.00005 0.00002 2.13462 A43 2.05665 0.00000 -0.00006 0.00006 -0.00000 2.05665 A44 2.09190 -0.00000 -0.00000 -0.00001 -0.00002 2.09188 A45 2.00033 -0.00001 -0.00003 -0.00001 -0.00004 2.00029 A46 2.07757 -0.00001 0.00007 -0.00008 -0.00001 2.07756 A47 2.20528 0.00001 -0.00004 0.00009 0.00005 2.20533 A48 2.04874 -0.00000 0.00001 -0.00001 0.00000 2.04874 A49 2.11043 -0.00000 0.00005 -0.00004 0.00001 2.11044 A50 2.12402 0.00001 -0.00006 0.00005 -0.00001 2.12401 A51 2.06642 0.00000 0.00002 0.00000 0.00003 2.06645 A52 2.12111 -0.00000 0.00005 -0.00004 0.00001 2.12112 A53 2.09565 -0.00000 -0.00007 0.00004 -0.00004 2.09562 A54 1.92708 -0.00001 0.00012 -0.00010 0.00002 1.92710 A55 2.14412 0.00000 -0.00017 0.00008 -0.00009 2.14403 A56 2.21197 0.00000 0.00005 0.00002 0.00007 2.21204 A57 1.92279 0.00001 0.00014 -0.00005 0.00009 1.92288 A58 2.10619 -0.00001 -0.00011 0.00001 -0.00010 2.10609 A59 2.25419 0.00000 -0.00003 0.00004 0.00001 2.25420 A60 2.06897 0.00000 0.00007 -0.00002 0.00005 2.06902 A61 2.08493 -0.00000 0.00001 -0.00001 0.00000 2.08493 A62 2.12928 -0.00000 -0.00008 0.00003 -0.00005 2.12923 A63 2.12506 0.00002 -0.00010 0.00014 0.00004 2.12510 A64 2.08602 -0.00001 0.00003 -0.00006 -0.00003 2.08599 A65 2.07211 -0.00001 0.00007 -0.00008 -0.00001 2.07209 A66 2.00188 0.00001 0.00033 -0.00032 0.00002 2.00190 A67 2.12291 -0.00000 -0.00020 0.00020 -0.00000 2.12291 A68 2.15838 -0.00001 -0.00013 0.00012 -0.00001 2.15837 A69 2.10985 0.00000 -0.00004 0.00004 0.00000 2.10985 A70 2.10140 0.00000 0.00008 -0.00003 0.00005 2.10145 A71 2.07192 -0.00001 -0.00004 -0.00001 -0.00005 2.07186 A72 2.11057 0.00001 0.00001 0.00002 0.00003 2.11060 A73 2.07398 -0.00000 -0.00002 -0.00002 -0.00004 2.07393 A74 2.09863 -0.00000 0.00001 -0.00000 0.00001 2.09865 A75 2.09121 0.00000 -0.00009 0.00008 -0.00002 2.09119 A76 2.09861 -0.00000 -0.00001 0.00001 0.00000 2.09861 A77 2.09337 -0.00000 0.00010 -0.00009 0.00001 2.09338 A78 2.09044 0.00000 -0.00011 0.00009 -0.00003 2.09041 A79 2.09978 0.00000 0.00003 -0.00000 0.00003 2.09981 A80 2.09296 -0.00000 0.00009 -0.00008 0.00000 2.09296 A81 2.09218 -0.00001 0.00018 -0.00015 0.00003 2.09221 A82 2.09489 0.00001 -0.00012 0.00009 -0.00003 2.09486 A83 2.09610 0.00000 -0.00005 0.00006 0.00000 2.09611 A84 3.14162 -0.00001 0.00030 -0.00030 -0.00000 3.14162 A85 3.14084 0.00003 -0.00004 0.00074 0.00070 3.14153 D1 0.00681 -0.00000 0.00003 -0.00009 -0.00005 0.00675 D2 3.11959 0.00000 -0.00016 0.00013 -0.00002 3.11957 D3 -0.00433 0.00000 -0.00014 0.00021 0.00008 -0.00426 D4 3.13277 0.00000 0.00020 0.00004 0.00024 3.13301 D5 -2.80631 0.00000 0.00037 -0.00003 0.00033 -2.80598 D6 -0.72711 0.00000 0.00000 0.00030 0.00030 -0.72681 D7 1.39549 0.00001 0.00030 0.00005 0.00035 1.39584 D8 3.11446 -0.00001 0.00082 -0.00048 0.00034 3.11480 D9 -0.00124 -0.00001 -0.00005 -0.00021 -0.00026 -0.00149 D10 -0.97999 0.00000 -0.00019 0.00021 0.00003 -0.97997 D11 1.10719 -0.00001 -0.00013 0.00014 0.00001 1.10720 D12 -3.11816 -0.00000 -0.00009 0.00013 0.00004 -3.11812 D13 2.12957 0.00000 0.00089 -0.00013 0.00077 2.13034 D14 -2.06643 -0.00001 0.00095 -0.00020 0.00075 -2.06568 D15 -0.00859 -0.00000 0.00099 -0.00021 0.00078 -0.00781 D16 -0.00377 0.00001 0.00010 0.00016 0.00026 -0.00350 D17 -3.13843 0.00000 -0.00011 0.00006 -0.00005 -3.13849 D18 -3.11601 0.00001 -0.00089 0.00047 -0.00041 -3.11642 D19 0.03251 0.00000 -0.00110 0.00037 -0.00073 0.03178 D20 -0.00723 0.00000 0.00008 -0.00006 0.00002 -0.00722 D21 -3.11838 -0.00000 0.00028 -0.00030 -0.00001 -3.11840 D22 0.00385 -0.00000 -0.00019 0.00024 0.00004 0.00389 D23 -3.13421 -0.00000 -0.00010 0.00001 -0.00009 -3.13429 D24 0.00593 0.00000 -0.00002 0.00019 0.00017 0.00610 D25 -3.14021 0.00000 0.00012 -0.00002 0.00010 -3.14011 D26 0.00686 -0.00001 -0.00011 -0.00004 -0.00015 0.00671 D27 3.14119 0.00000 0.00012 0.00007 0.00019 3.14137 D28 -0.00812 0.00000 0.00008 -0.00010 -0.00002 -0.00814 D29 3.13813 0.00000 -0.00006 0.00011 0.00005 3.13818 D30 -0.92484 -0.00000 0.00005 0.00002 0.00007 -0.92477 D31 1.24591 -0.00000 -0.00019 0.00017 -0.00001 1.24590 D32 -2.98931 -0.00000 -0.00016 0.00021 0.00004 -2.98926 D33 -2.99491 0.00001 0.00012 -0.00011 0.00001 -2.99490 D34 -0.82416 0.00001 -0.00012 0.00004 -0.00008 -0.82424 D35 1.22381 0.00001 -0.00010 0.00008 -0.00002 1.22379 D36 1.17132 -0.00001 0.00010 -0.00003 0.00006 1.17138 D37 -2.94112 -0.00001 -0.00014 0.00012 -0.00002 -2.94114 D38 -0.89315 -0.00000 -0.00012 0.00016 0.00004 -0.89311 D39 1.15791 -0.00002 0.00004 -0.00028 -0.00024 1.15767 D40 -0.92690 -0.00000 -0.00002 -0.00018 -0.00020 -0.92710 D41 -3.02685 -0.00001 -0.00008 -0.00014 -0.00022 -3.02707 D42 -3.07461 -0.00001 -0.00012 -0.00006 -0.00018 -3.07479 D43 1.12376 0.00001 -0.00018 0.00004 -0.00014 1.12362 D44 -0.97619 0.00000 -0.00024 0.00009 -0.00016 -0.97635 D45 -0.96813 -0.00001 -0.00017 -0.00010 -0.00027 -0.96840 D46 -3.05294 0.00001 -0.00023 -0.00000 -0.00023 -3.05317 D47 1.13029 0.00000 -0.00029 0.00004 -0.00025 1.13004 D48 -3.09845 -0.00000 -0.00009 -0.00012 -0.00021 -3.09866 D49 0.04842 0.00000 -0.00007 -0.00004 -0.00011 0.04831 D50 1.12457 -0.00001 -0.00011 -0.00014 -0.00025 1.12431 D51 -2.01175 -0.00001 -0.00010 -0.00006 -0.00016 -2.01191 D52 -0.98826 -0.00002 0.00018 -0.00030 -0.00013 -0.98839 D53 2.15861 -0.00001 0.00020 -0.00023 -0.00003 2.15858 D54 1.12778 0.00000 0.00003 -0.00018 -0.00016 1.12762 D55 -0.97552 -0.00000 -0.00007 -0.00012 -0.00020 -0.97571 D56 -3.06337 -0.00000 0.00002 -0.00021 -0.00018 -3.06355 D57 -1.07219 -0.00000 0.00025 -0.00037 -0.00011 -1.07231 D58 3.10769 -0.00000 0.00016 -0.00031 -0.00015 3.10754 D59 1.01984 -0.00000 0.00025 -0.00039 -0.00014 1.01970 D60 -3.11775 -0.00000 -0.00002 -0.00020 -0.00022 -3.11797 D61 1.06214 -0.00000 -0.00012 -0.00014 -0.00026 1.06188 D62 -1.02571 -0.00000 -0.00003 -0.00022 -0.00025 -1.02596 D63 1.93059 -0.00000 0.00001 0.00004 0.00005 1.93064 D64 -1.24350 0.00000 -0.00020 0.00029 0.00009 -1.24342 D65 -2.16961 0.00000 -0.00005 0.00010 0.00005 -2.16956 D66 0.93949 0.00001 -0.00026 0.00034 0.00008 0.93957 D67 -0.10727 0.00000 0.00024 -0.00012 0.00012 -0.10715 D68 3.00183 0.00000 0.00003 0.00013 0.00015 3.00198 D69 -0.00095 -0.00000 -0.00006 0.00007 0.00002 -0.00093 D70 -3.14148 0.00000 0.00010 -0.00003 0.00007 -3.14141 D71 3.13558 -0.00001 -0.00008 0.00000 -0.00008 3.13551 D72 -0.00495 -0.00000 0.00008 -0.00010 -0.00002 -0.00497 D73 3.14091 -0.00000 -0.00001 -0.00005 -0.00006 3.14085 D74 0.00769 -0.00000 -0.00013 0.00004 -0.00009 0.00760 D75 0.00425 0.00000 0.00001 0.00003 0.00003 0.00428 D76 -3.12898 0.00000 -0.00011 0.00012 0.00000 -3.12897 D77 -3.13843 0.00001 0.00006 -0.00000 0.00006 -3.13837 D78 0.00314 0.00000 0.00009 -0.00002 0.00007 0.00320 D79 0.00212 0.00000 -0.00009 0.00010 0.00001 0.00212 D80 -3.13950 -0.00000 -0.00007 0.00008 0.00001 -3.13948 D81 -0.00085 -0.00000 -0.00007 0.00005 -0.00002 -0.00087 D82 -3.14096 -0.00000 0.00002 -0.00002 -0.00000 -3.14096 D83 3.13221 0.00000 0.00005 -0.00005 0.00001 3.13222 D84 -0.00790 0.00000 0.00014 -0.00011 0.00003 -0.00787 D85 0.00134 0.00000 0.00022 -0.00030 -0.00008 0.00126 D86 -3.13528 -0.00000 -0.00016 -0.00010 -0.00026 -3.13554 D87 3.13909 0.00000 0.00011 -0.00005 0.00006 3.13915 D88 0.00248 -0.00000 -0.00026 0.00014 -0.00012 0.00236 D89 -3.04968 -0.00001 -0.00186 -0.00023 -0.00209 -3.05177 D90 0.09230 -0.00001 -0.00198 -0.00015 -0.00213 0.09016 D91 0.09590 -0.00001 -0.00175 -0.00049 -0.00224 0.09366 D92 -3.04531 -0.00001 -0.00188 -0.00040 -0.00228 -3.04759 D93 -3.14148 0.00000 -0.00012 0.00010 -0.00002 -3.14150 D94 0.00165 0.00000 0.00002 -0.00002 0.00000 0.00165 D95 0.00013 0.00000 -0.00014 0.00012 -0.00002 0.00011 D96 -3.13992 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14090 -0.00000 0.00020 -0.00017 0.00003 3.14092 D98 -0.00225 -0.00000 0.00006 -0.00005 0.00001 -0.00224 D99 -0.00216 -0.00000 0.00011 -0.00011 0.00000 -0.00215 D100 3.13788 -0.00000 -0.00003 0.00001 -0.00002 3.13787 D101 -3.13681 -0.00000 -0.00020 0.00005 -0.00016 -3.13696 D102 0.01165 -0.00000 -0.00036 0.00004 -0.00032 0.01133 D103 0.00441 -0.00000 -0.00008 -0.00004 -0.00012 0.00429 D104 -3.13032 -0.00000 -0.00024 -0.00005 -0.00028 -3.13061 D105 3.13777 0.00000 0.00018 -0.00005 0.00013 3.13790 D106 -0.00190 0.00000 0.00014 -0.00003 0.00011 -0.00179 D107 -0.00345 0.00000 0.00006 0.00003 0.00009 -0.00336 D108 3.14007 0.00000 0.00002 0.00005 0.00007 3.14014 D109 -0.00235 0.00000 0.00005 0.00002 0.00007 -0.00228 D110 -3.14060 -0.00000 -0.00001 -0.00000 -0.00001 -3.14061 D111 3.13249 0.00000 0.00021 0.00003 0.00023 3.13273 D112 -0.00576 0.00000 0.00015 0.00001 0.00015 -0.00561 D113 0.00046 -0.00000 -0.00000 -0.00001 -0.00001 0.00044 D114 -3.13985 -0.00000 -0.00003 -0.00000 -0.00003 -3.13989 D115 3.14010 -0.00000 0.00004 -0.00003 0.00001 3.14010 D116 -0.00022 -0.00000 0.00001 -0.00002 -0.00001 -0.00023 D117 -0.00073 -0.00000 0.00001 0.00000 0.00001 -0.00072 D118 -3.14103 -0.00000 -0.00001 -0.00003 -0.00003 -3.14106 D119 3.13754 0.00000 0.00006 0.00002 0.00009 3.13763 D120 -0.00276 -0.00000 0.00005 -0.00000 0.00005 -0.00272 D121 0.00166 0.00000 -0.00003 -0.00000 -0.00004 0.00163 D122 -3.14122 0.00000 -0.00002 0.00003 0.00001 -3.14122 D123 -3.14120 -0.00000 -0.00000 -0.00001 -0.00002 -3.14122 D124 -0.00090 0.00000 0.00001 0.00002 0.00003 -0.00088 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.008382 0.000006 NO RMS Displacement 0.001261 0.000004 NO Predicted change in Energy=-1.208565D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752274 -1.703673 2.573870 2 9 0 -3.571394 -1.129398 1.737634 3 9 0 -7.008620 -1.121123 -1.436842 4 8 0 -0.871207 0.278916 -1.260522 5 7 0 -2.128687 2.044098 0.715597 6 7 0 1.549396 -1.019281 0.236691 7 7 0 -1.821101 2.737866 -0.402630 8 7 0 -3.479523 3.767632 0.724701 9 7 0 8.652773 0.947506 -1.669811 10 6 0 -1.560414 -0.212799 -0.137974 11 6 0 -0.887405 -1.563100 0.267098 12 6 0 -1.437352 0.806467 1.019594 13 6 0 -3.037213 -0.461782 -0.475102 14 6 0 -0.806467 -2.523303 -0.922849 15 6 0 0.477858 -1.380947 0.875912 16 6 0 -3.969463 -0.903674 0.465326 17 6 0 -3.516654 -0.256456 -1.771204 18 6 0 2.652162 -0.968044 1.060610 19 6 0 -5.304436 -1.132379 0.174382 20 6 0 -4.848014 -0.472297 -2.114684 21 6 0 -3.118243 2.669799 1.371628 22 6 0 2.405290 -1.307867 2.368575 23 6 0 -5.720950 -0.907174 -1.129458 24 6 0 3.947891 -0.565685 0.494342 25 6 0 -2.661521 3.759358 -0.353689 26 6 0 5.127689 -0.595806 1.254307 27 6 0 4.016317 -0.138383 -0.840497 28 6 0 6.337918 -0.207521 0.704055 29 6 0 5.221502 0.251563 -1.402667 30 6 0 6.392041 0.220099 -0.631405 31 6 0 7.638046 0.620974 -1.203711 32 1 0 -1.528459 -2.006534 1.034908 33 1 0 -0.379283 1.031557 1.175842 34 1 0 -1.859674 0.412852 1.943922 35 1 0 -0.152718 -2.116230 -1.695599 36 1 0 -1.797972 -2.689942 -1.351458 37 1 0 -0.405962 -3.487275 -0.598451 38 1 0 -1.070197 1.233663 -1.324607 39 1 0 -2.811765 0.075313 -2.525076 40 1 0 -5.990568 -1.473732 0.940252 41 1 0 -5.206514 -0.309484 -3.124825 42 1 0 -3.531441 2.300630 2.299979 43 1 0 3.088463 -1.342591 3.205200 44 1 0 -2.675170 4.519993 -1.122372 45 1 0 5.107908 -0.931140 2.285845 46 1 0 3.106415 -0.115750 -1.429399 47 1 0 7.243438 -0.235799 1.300615 48 1 0 5.262602 0.581700 -2.435276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441079 0.000000 3 F 8.755378 4.678877 0.000000 4 O 4.611822 4.273557 6.297542 0.000000 5 N 5.079262 3.632773 6.202045 2.932946 0.000000 6 N 2.562460 5.337363 8.720706 3.128302 4.810606 7 N 5.933724 4.753945 6.547652 2.772132 1.351428 8 N 7.159798 5.001538 6.405210 4.787020 2.189843 9 N 9.351763 12.859023 15.799137 9.556188 11.096512 10 C 3.863331 2.898637 5.674069 1.406024 2.478931 11 C 2.833638 3.091014 6.369303 2.393096 3.841069 12 C 3.675736 2.969392 6.386603 2.407853 1.449858 13 C 5.019834 2.372185 4.139052 2.420144 2.919353 14 C 3.915164 4.082396 6.379420 2.823232 5.029306 15 C 1.750004 4.147563 7.839878 3.023155 4.307053 16 C 5.232662 1.352101 3.591936 3.738484 3.484315 17 C 6.260818 3.616209 3.612932 2.746963 3.661036 18 C 2.537849 6.262351 9.979549 4.399623 5.661144 19 C 6.539698 2.333924 2.345296 4.868698 4.524190 20 C 7.406892 4.111192 2.355560 4.136292 4.662346 21 C 5.962679 3.843593 6.115033 4.206389 1.342050 22 C 1.712096 6.012544 10.155677 5.140395 5.875794 23 C 7.500112 3.590291 1.341027 4.994396 5.001858 24 C 3.978872 7.642198 11.139260 5.197750 6.617003 25 C 7.075967 5.394575 6.624921 4.017593 2.090312 26 C 4.702432 8.728824 12.442196 6.563250 7.740432 27 C 4.976145 8.074790 11.084703 4.923256 6.704158 28 C 6.077343 10.005628 13.547996 7.487834 8.760897 29 C 6.293631 9.438408 12.306962 6.094428 7.856558 30 C 6.766214 10.329740 13.491676 7.290680 8.817267 31 C 8.190723 11.720360 14.751748 8.516314 10.054755 32 H 2.768009 2.331689 6.076649 3.305186 4.107292 33 H 3.273589 3.895499 7.443673 2.596984 2.073036 34 H 3.420348 2.313239 6.347778 3.356109 2.059639 35 H 4.383785 4.944519 6.932574 2.538157 5.198716 36 H 4.783794 3.888806 5.442365 3.111475 5.176217 37 H 3.819210 4.586593 7.063758 3.852140 5.940589 38 H 5.210323 4.606231 6.389248 0.977367 2.437138 39 H 6.470426 4.494336 4.497700 2.325149 3.852878 40 H 6.941722 2.570367 2.609854 5.841493 5.228740 41 H 8.362179 5.195131 2.599160 4.755705 5.455384 42 H 5.870236 3.476050 6.145161 4.882759 2.131617 43 H 2.446782 6.822969 11.115246 6.184735 6.699735 44 H 8.008970 6.395192 7.120384 4.610868 3.131587 45 H 4.432980 8.698858 12.676938 7.056257 7.980353 46 H 4.908120 7.459940 10.164879 4.000720 6.055762 47 H 6.775769 10.860483 14.539554 8.524777 9.663173 48 H 7.117410 9.918695 12.428973 6.252626 8.166870 6 7 8 9 10 6 N 0.000000 7 N 5.087743 0.000000 8 N 6.960080 2.254253 0.000000 9 N 7.613210 10.701083 12.683825 0.000000 10 C 3.234456 2.973958 4.502335 10.392403 0.000000 11 C 2.496931 4.451813 5.945181 10.053346 1.562158 12 C 3.587053 2.429051 3.609144 10.443343 1.547259 13 C 4.674872 3.423731 4.418497 11.835083 1.535116 14 C 3.026005 5.383308 7.031039 10.103548 2.553996 15 C 1.299077 4.887177 6.495505 8.873085 2.558728 16 C 5.524802 4.316205 4.704085 12.934702 2.577750 17 C 5.502581 3.703224 4.735421 12.229258 2.548768 18 C 1.377519 5.990402 7.754806 6.865266 4.444412 19 C 6.855048 5.238832 5.257686 14.231326 3.867931 20 C 6.837763 4.732703 5.283169 13.582526 3.844871 21 C 6.056752 2.198909 1.324491 12.278985 3.607644 22 C 2.315333 6.473787 7.943175 7.773437 4.817549 23 C 7.398436 5.387339 5.505970 14.502956 4.333042 24 C 2.454570 6.708150 8.602161 5.395296 5.555698 25 C 6.396542 1.323687 1.353559 11.732516 4.127590 26 C 3.744203 7.883178 9.664583 4.833064 6.842212 27 C 2.832317 6.522269 8.596186 4.833595 5.621300 28 C 4.879275 8.744692 10.591714 3.511109 7.943091 29 C 4.217452 7.535252 9.622696 3.511314 6.914439 30 C 5.073546 8.593439 10.576946 2.591972 7.979500 31 C 6.468141 9.726172 11.714118 1.163420 9.297453 32 H 3.329416 4.966034 6.102776 10.940720 2.143399 33 H 2.967784 2.735307 4.159462 9.470103 2.160927 34 H 4.072763 3.303557 3.919816 11.129082 2.194376 35 H 2.798970 5.293158 7.179507 9.323294 2.833876 36 H 4.064259 5.510164 6.988441 11.070251 2.768612 37 H 3.257589 6.386968 7.989443 10.142770 3.502427 38 H 3.791526 1.917427 4.052841 9.733303 1.934080 39 H 5.276857 3.546179 4.963887 11.529434 2.710562 40 H 7.586342 6.076623 5.815815 15.069913 4.730622 41 H 7.579308 5.306384 5.867216 13.992031 4.714305 42 H 6.410449 3.228085 2.153204 12.885854 4.018194 43 H 3.359361 7.332830 8.683646 7.744148 5.836549 44 H 7.097715 2.103197 2.150515 11.890527 4.960952 45 H 4.107288 8.288587 9.912598 5.634057 7.131440 46 H 2.452862 5.786000 7.943260 5.652468 4.843190 47 H 5.845331 9.690696 11.460412 3.494262 8.920644 48 H 4.846694 7.678512 9.826513 3.494712 7.243091 11 12 13 14 15 11 C 0.000000 12 C 2.546280 0.000000 13 C 2.526942 2.530242 0.000000 14 C 1.531181 3.906209 3.070272 0.000000 15 C 1.505914 2.910919 3.876316 2.487973 0.000000 16 C 3.158040 3.105379 1.395982 3.815072 4.491663 17 C 3.574205 3.638936 1.397106 3.633650 4.922177 18 C 3.675906 4.458104 5.914701 4.279609 2.220855 19 C 4.438950 4.407703 2.451903 4.834285 5.829996 20 C 4.748596 4.805367 2.442814 4.686278 6.175291 21 C 4.910607 2.534034 3.636451 6.130028 5.439321 22 C 3.914485 4.588688 6.198645 4.756695 2.438930 23 C 5.073831 5.089617 2.798035 5.177519 6.532319 24 C 4.942324 5.582072 7.052821 5.333350 3.584882 25 C 5.644593 3.479089 4.239565 6.575484 6.147386 26 C 6.171839 6.717233 8.347121 6.608287 4.730809 27 C 5.225235 5.839108 7.070388 5.380881 4.124406 28 C 7.364362 7.847456 9.452414 7.684523 5.978860 29 C 6.587857 7.107433 8.341199 6.653308 5.509915 30 C 7.548341 8.023031 9.455169 7.709067 6.309748 31 C 8.922823 9.345605 10.754737 9.015273 7.720156 32 H 1.094128 2.814517 2.634905 2.149683 2.107593 33 H 2.795756 1.092973 3.467026 4.150183 2.577756 34 H 2.767929 1.089804 2.829004 4.236582 3.134073 35 H 2.167463 4.191027 3.542191 1.090980 2.747897 36 H 2.172240 4.239906 2.695999 1.092958 3.442971 37 H 2.164119 4.702984 4.011521 1.093107 2.718732 38 H 3.223170 2.410929 2.732279 3.787579 3.751659 39 H 3.766138 3.871470 2.131124 3.652555 4.950660 40 H 5.148145 5.092875 3.427766 5.607820 6.469411 41 H 5.633063 5.712104 3.427841 5.395378 7.033208 42 H 5.104110 2.873520 3.946677 6.409558 5.626406 43 H 4.948596 5.466108 7.200303 5.797013 3.498902 44 H 6.490821 4.462117 5.036678 7.289710 6.982536 45 H 6.357554 6.889347 8.613136 6.914516 4.860823 46 H 4.574224 5.243459 6.226924 4.622072 3.718131 47 H 8.303042 8.747652 10.435326 8.658951 6.874941 48 H 7.051637 7.541619 8.591743 6.982984 6.140824 16 17 18 19 20 16 C 0.000000 17 C 2.371918 0.000000 18 C 6.648640 6.824940 0.000000 19 C 1.385318 2.783651 8.007487 0.000000 20 C 2.759419 1.391792 8.159712 2.425666 0.000000 21 C 3.783605 4.312667 6.828485 4.546360 5.001924 22 C 6.665074 7.301552 1.373754 8.017802 8.567860 23 C 2.368767 2.386251 8.655005 1.387155 1.386292 24 C 7.924618 7.806904 1.470193 9.275186 9.175167 25 C 4.911758 4.343658 7.251469 5.585065 5.078263 26 C 9.136490 9.164799 2.510839 10.501589 10.529957 27 C 8.127948 7.591167 2.482633 9.428385 8.961664 28 C 10.333621 10.160801 3.780255 11.691036 11.538651 29 C 9.449751 8.760666 3.762537 10.733021 10.120577 30 C 10.479812 9.985413 4.273324 11.801951 11.358625 31 C 11.825586 11.203537 5.701856 13.133210 12.566893 32 H 2.738471 3.858750 4.307750 3.970220 4.826309 33 H 4.139969 4.493012 3.633365 5.471990 5.749670 34 H 2.893216 4.122587 4.800393 4.169580 5.117221 35 H 4.550542 3.844546 4.096628 5.568212 4.992390 36 H 3.347661 3.008638 5.346653 4.129101 3.847495 37 H 4.528262 4.635725 4.295478 5.489796 5.578610 38 H 4.022166 2.899148 4.938899 5.076801 4.219766 39 H 3.352788 1.084094 6.618175 3.867687 2.148164 40 H 2.152995 3.867041 8.658348 1.083446 3.411882 41 H 3.843507 2.165809 8.928065 3.401692 1.084165 42 H 3.718249 4.807644 7.103323 4.409901 5.376964 43 H 7.583791 8.340975 2.220341 8.925850 9.594074 44 H 5.797598 4.893215 7.953894 6.367411 5.534338 45 H 9.258170 9.554994 2.744677 10.626179 10.894750 46 H 7.367419 6.633375 2.670748 8.622532 7.991851 47 H 11.263788 11.189999 4.655492 12.630178 12.566758 48 H 9.790345 8.844140 4.630046 11.018651 10.170459 21 22 23 24 25 21 C 0.000000 22 C 6.879327 0.000000 23 C 5.081756 8.856217 0.000000 24 C 7.821012 2.538346 9.810190 0.000000 25 C 2.091041 7.665512 5.633688 7.944148 0.000000 26 C 8.869799 3.026562 11.111807 1.403701 9.067794 27 C 7.980058 3.776407 9.771843 1.403234 7.747444 28 C 9.906745 4.409869 12.217511 2.425797 9.891656 29 C 9.115696 4.958340 11.007023 2.426648 8.691779 30 C 10.022907 5.218117 12.175523 2.803325 9.724735 31 C 11.248457 6.622944 13.446320 4.231877 10.800605 32 H 4.950644 4.212029 4.844590 5.688468 6.038008 33 H 3.197510 3.827449 6.132414 4.662624 3.871560 34 H 2.646758 4.618563 5.108580 6.065198 4.137763 35 H 6.411575 4.869740 5.726041 4.900513 6.528196 36 H 6.155090 5.780674 4.314777 6.397999 6.582912 37 H 7.010510 4.632084 5.931947 5.355924 7.593494 38 H 3.677861 5.672564 5.123551 5.632711 3.139129 39 H 4.691437 7.285512 3.372890 7.431064 4.278981 40 H 5.060157 8.518102 2.162725 9.989813 6.335777 41 H 5.784038 9.440009 2.145546 9.847189 5.541811 42 H 1.081135 6.947714 5.181215 8.210754 3.150651 43 H 7.614753 1.080682 9.827747 2.948042 8.471004 44 H 3.136809 8.483027 6.223421 8.505458 1.081493 45 H 9.026191 2.730002 11.354692 2.165336 9.451558 46 H 7.372340 4.041946 8.867846 2.147394 7.031550 47 H 10.761597 5.069275 13.207247 3.408743 10.807693 48 H 9.438815 5.900142 11.160659 3.409929 8.787618 26 27 28 29 30 26 C 0.000000 27 C 2.415075 0.000000 28 C 1.384990 2.789310 0.000000 29 C 2.790403 1.385843 2.428049 0.000000 30 C 2.412509 2.411699 1.403297 1.402140 0.000000 31 C 3.718104 3.718260 2.452816 2.452699 1.428552 32 H 6.807540 6.144240 8.076249 7.523480 8.394571 33 H 5.742926 4.975508 6.846801 6.214973 7.055171 34 H 7.093391 6.525651 8.314003 7.833819 8.646402 35 H 6.236692 4.692966 7.178430 5.880007 7.030278 36 H 7.690266 6.370047 8.751015 7.611050 8.721418 37 H 6.512649 5.552497 7.611388 6.803971 7.743291 38 H 6.957840 5.290510 7.814899 6.368366 7.562594 39 H 8.818677 7.036063 9.706904 8.113214 9.397713 40 H 11.157285 10.251438 12.395590 11.583454 12.596356 41 H 11.227401 9.503055 12.163249 10.584144 11.875356 42 H 9.190391 8.531121 10.307377 9.722256 10.554483 43 H 2.919266 4.321886 4.254770 5.321994 5.298600 44 H 9.628323 8.158181 10.340260 8.980840 10.047111 45 H 1.084855 3.405004 2.130401 3.875153 3.388908 46 H 3.393859 1.084085 3.873326 2.146910 3.397782 47 H 2.146659 3.874036 1.084735 3.410789 2.159958 48 H 3.875274 2.148270 3.410949 1.084878 2.158782 31 32 33 34 35 31 C 0.000000 32 H 9.794898 0.000000 33 H 8.373076 3.251226 0.000000 34 H 10.007876 2.605655 1.778848 0.000000 35 H 8.272257 3.059471 4.266740 4.749323 0.000000 36 H 10.001121 2.496884 4.716936 4.526662 1.776074 37 H 9.052630 2.473956 4.854758 4.877287 1.774157 38 H 8.730606 4.034377 2.602010 3.461256 3.493019 39 H 10.547146 4.319079 4.530802 4.581742 3.544210 40 H 13.954335 4.494803 6.149675 4.650897 6.437469 41 H 13.020720 5.806155 6.602749 6.116805 5.554086 42 H 11.826010 4.915689 3.579152 2.546623 6.847559 43 H 6.632706 5.144605 4.666920 5.399673 5.926348 44 H 11.025941 6.968813 4.766767 5.189972 7.122556 45 H 4.581228 6.838325 5.932415 7.104254 6.703023 46 H 4.596670 5.579420 4.500409 6.026670 3.833371 47 H 2.676083 8.952781 7.728366 9.148838 8.198563 48 H 2.676010 8.053548 6.713673 8.362577 6.095214 36 37 38 39 40 36 H 0.000000 37 H 1.772133 0.000000 38 H 3.990621 4.822424 0.000000 39 H 3.170456 4.710819 2.411630 0.000000 40 H 4.930412 6.132682 6.055546 4.951043 0.000000 41 H 4.519907 6.286988 4.767726 2.498517 4.300589 42 H 6.422127 7.188140 4.509298 5.362007 4.705526 43 H 6.815845 5.592713 6.667136 8.346210 9.358205 44 H 7.266713 8.339074 3.662895 4.662769 7.153393 45 H 8.000909 6.727240 7.476009 9.320898 11.192909 46 H 5.539454 4.939074 4.390442 6.021783 9.498129 47 H 9.736704 8.525953 8.841246 10.762891 13.296664 48 H 7.856844 7.215476 6.462428 8.090729 11.926979 41 42 43 44 45 41 H 0.000000 42 H 6.248765 0.000000 43 H 10.485379 7.610231 0.000000 44 H 5.808733 4.167885 9.290708 0.000000 45 H 11.664009 9.224038 2.256693 10.094905 0.000000 46 H 8.486271 7.988008 4.794264 7.416947 4.298124 47 H 13.213298 11.114415 4.702792 11.263534 2.452482 48 H 10.529581 10.134719 6.343875 8.957795 4.960000 46 47 48 46 H 0.000000 47 H 4.958059 0.000000 48 H 2.479388 4.306843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739175 0.0624018 0.0594885 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5434568095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000015 -0.000095 -0.000029 Rot= 1.000000 -0.000037 -0.000003 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3278 569. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3179. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1622 757. Error on total polarization charges = 0.01053 SCF Done: E(RAPF) = -1794.20956904 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000015 -0.000004146 -0.000028271 2 9 0.000000615 -0.000006377 -0.000003628 3 9 -0.000029637 -0.000000750 -0.000006492 4 8 -0.000011270 0.000007862 -0.000000920 5 7 -0.000013930 0.000062134 0.000042880 6 7 -0.000000927 0.000009273 0.000016958 7 7 0.000003929 -0.000005743 -0.000016004 8 7 -0.000000850 -0.000007169 -0.000005800 9 7 -0.000024493 0.000002226 0.000016088 10 6 -0.000000009 -0.000039548 0.000021469 11 6 0.000000888 0.000035506 -0.000016246 12 6 -0.000004031 -0.000011043 -0.000033218 13 6 -0.000000639 0.000005778 -0.000020558 14 6 -0.000003014 0.000006913 0.000008097 15 6 0.000001426 -0.000008093 0.000007566 16 6 0.000023240 -0.000004817 0.000015317 17 6 0.000013772 0.000005423 0.000014044 18 6 0.000012463 0.000005417 -0.000006807 19 6 -0.000041247 0.000000608 -0.000032064 20 6 -0.000017958 -0.000002183 -0.000001693 21 6 0.000009628 -0.000031568 -0.000012393 22 6 -0.000003212 -0.000008063 0.000000098 23 6 0.000049017 0.000002838 0.000029329 24 6 -0.000005024 -0.000008836 -0.000012932 25 6 0.000013595 -0.000006792 0.000017233 26 6 -0.000006563 0.000011124 -0.000021768 27 6 -0.000002562 -0.000017832 0.000032091 28 6 -0.000017813 0.000001646 -0.000023569 29 6 0.000013778 0.000003565 0.000008046 30 6 -0.000006232 0.000001881 0.000018458 31 6 0.000041861 0.000001054 -0.000036588 32 1 -0.000000348 -0.000012661 0.000006463 33 1 0.000001704 0.000003194 -0.000000893 34 1 0.000003765 -0.000004372 0.000008297 35 1 -0.000003777 0.000001174 -0.000000052 36 1 -0.000007981 -0.000000970 -0.000008744 37 1 0.000003836 -0.000004879 -0.000007815 38 1 0.000005712 0.000006133 0.000006270 39 1 -0.000001306 0.000004571 0.000000698 40 1 0.000007318 -0.000000499 0.000002113 41 1 0.000003584 0.000004381 0.000005557 42 1 -0.000002605 0.000002471 0.000013274 43 1 -0.000000943 -0.000006674 -0.000003407 44 1 -0.000002894 0.000003939 0.000008481 45 1 0.000002147 -0.000001854 0.000008603 46 1 -0.000004932 0.000003707 -0.000006193 47 1 0.000001113 -0.000001025 -0.000002404 48 1 0.000000822 0.000003078 0.000001027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062134 RMS 0.000015104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030127 RMS 0.000007570 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.19D-07 DEPred=-1.21D-07 R= 9.86D-01 Trust test= 9.86D-01 RLast= 4.96D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00113 0.00332 0.00400 0.00496 0.00710 Eigenvalues --- 0.00796 0.00987 0.01277 0.01491 0.01680 Eigenvalues --- 0.01718 0.01758 0.01797 0.02002 0.02050 Eigenvalues --- 0.02062 0.02125 0.02131 0.02160 0.02167 Eigenvalues --- 0.02171 0.02172 0.02183 0.02202 0.02206 Eigenvalues --- 0.02227 0.02236 0.02261 0.02270 0.02275 Eigenvalues --- 0.02395 0.02498 0.02502 0.02645 0.02918 Eigenvalues --- 0.03853 0.04157 0.04816 0.04971 0.05240 Eigenvalues --- 0.05495 0.05599 0.05675 0.05737 0.05942 Eigenvalues --- 0.06631 0.07819 0.08370 0.09361 0.12796 Eigenvalues --- 0.14846 0.15886 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16009 Eigenvalues --- 0.16034 0.16091 0.16141 0.16179 0.17099 Eigenvalues --- 0.17379 0.18898 0.19329 0.21986 0.22292 Eigenvalues --- 0.22662 0.23039 0.23492 0.23830 0.24109 Eigenvalues --- 0.24455 0.24681 0.24717 0.24954 0.24989 Eigenvalues --- 0.25006 0.25189 0.25585 0.25866 0.26014 Eigenvalues --- 0.27199 0.27634 0.29080 0.29769 0.30560 Eigenvalues --- 0.31614 0.31947 0.32964 0.33366 0.34431 Eigenvalues --- 0.34463 0.34497 0.34579 0.34791 0.35085 Eigenvalues --- 0.35397 0.35400 0.35463 0.35475 0.35512 Eigenvalues --- 0.35566 0.35618 0.35808 0.35883 0.36002 Eigenvalues --- 0.36346 0.40154 0.41436 0.41628 0.42306 Eigenvalues --- 0.42832 0.43472 0.44709 0.45462 0.46240 Eigenvalues --- 0.46614 0.46811 0.47272 0.47506 0.47563 Eigenvalues --- 0.47794 0.48345 0.48749 0.50583 0.52121 Eigenvalues --- 0.52991 0.53679 0.55793 0.57768 0.61408 Eigenvalues --- 0.63358 0.66105 1.27336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.21878985D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.89596 -0.33278 -0.54419 -0.15718 0.10187 RFO-DIIS coefs: 0.04473 -0.00842 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00161512 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30703 -0.00002 0.00037 -0.00021 0.00016 3.30718 R2 3.23539 -0.00000 -0.00010 0.00004 -0.00006 3.23533 R3 2.55510 -0.00000 0.00007 -0.00003 0.00004 2.55514 R4 2.53417 0.00003 -0.00010 0.00008 -0.00002 2.53415 R5 2.65700 -0.00000 -0.00016 0.00006 -0.00010 2.65690 R6 1.84696 0.00000 -0.00006 0.00004 -0.00002 1.84694 R7 2.55383 0.00001 -0.00009 0.00004 -0.00005 2.55378 R8 2.73983 0.00001 -0.00008 0.00008 0.00000 2.73984 R9 2.53611 -0.00002 0.00007 -0.00006 0.00001 2.53612 R10 2.45490 -0.00000 -0.00007 0.00002 -0.00005 2.45485 R11 2.60313 -0.00000 0.00011 -0.00004 0.00007 2.60320 R12 2.50141 -0.00001 -0.00001 -0.00001 -0.00002 2.50138 R13 2.50292 -0.00000 0.00000 -0.00001 -0.00001 2.50291 R14 2.55786 -0.00000 0.00010 -0.00005 0.00005 2.55790 R15 2.19854 -0.00003 0.00004 -0.00004 0.00001 2.19855 R16 2.95205 -0.00002 0.00008 -0.00007 0.00001 2.95206 R17 2.92390 -0.00000 -0.00002 0.00002 -0.00000 2.92389 R18 2.90095 -0.00001 -0.00002 0.00002 0.00000 2.90095 R19 2.89351 -0.00000 -0.00004 0.00002 -0.00002 2.89349 R20 2.84577 -0.00000 -0.00004 0.00002 -0.00003 2.84574 R21 2.06760 0.00001 -0.00002 0.00002 -0.00000 2.06760 R22 2.06542 0.00000 -0.00001 0.00001 0.00000 2.06542 R23 2.05943 0.00001 -0.00004 0.00003 -0.00001 2.05942 R24 2.63802 0.00000 -0.00014 0.00008 -0.00006 2.63796 R25 2.64015 -0.00002 0.00012 -0.00007 0.00005 2.64020 R26 2.06165 -0.00000 0.00003 -0.00002 0.00001 2.06166 R27 2.06539 0.00001 -0.00002 0.00003 0.00001 2.06540 R28 2.06567 0.00001 -0.00000 0.00001 0.00001 2.06568 R29 2.61787 0.00002 0.00001 0.00003 0.00004 2.61791 R30 2.63011 0.00001 -0.00009 0.00005 -0.00004 2.63007 R31 2.04864 0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59602 0.00000 -0.00003 0.00001 -0.00002 2.59600 R33 2.77826 -0.00001 -0.00003 0.00000 -0.00003 2.77824 R34 2.62134 -0.00003 -0.00000 -0.00004 -0.00004 2.62130 R35 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61971 -0.00000 0.00010 -0.00005 0.00005 2.61976 R37 2.04878 -0.00001 0.00001 -0.00001 -0.00000 2.04877 R38 2.04305 0.00001 -0.00002 0.00002 0.00000 2.04305 R39 2.04219 -0.00000 -0.00001 -0.00000 -0.00001 2.04219 R40 2.65261 -0.00001 0.00003 -0.00003 0.00000 2.65262 R41 2.65173 -0.00003 0.00002 -0.00004 -0.00001 2.65171 R42 2.04372 0.00000 -0.00001 0.00000 -0.00001 2.04372 R43 2.61725 0.00000 0.00006 -0.00003 0.00003 2.61728 R44 2.05008 0.00001 -0.00005 0.00005 -0.00000 2.05007 R45 2.61886 0.00001 -0.00002 0.00002 0.00000 2.61887 R46 2.04862 0.00001 -0.00001 0.00001 0.00001 2.04863 R47 2.65185 -0.00002 -0.00001 -0.00002 -0.00003 2.65182 R48 2.04985 0.00000 -0.00003 0.00001 -0.00001 2.04984 R49 2.64966 -0.00001 0.00003 -0.00003 0.00000 2.64966 R50 2.05012 -0.00000 -0.00003 0.00001 -0.00001 2.05011 R51 2.69957 0.00002 -0.00006 0.00006 0.00000 2.69958 A1 1.56322 0.00001 -0.00009 0.00006 -0.00003 1.56318 A2 1.86939 0.00000 0.00010 -0.00006 0.00004 1.86943 A3 2.09807 -0.00003 0.00003 -0.00007 -0.00004 2.09803 A4 1.91023 0.00002 -0.00003 0.00007 0.00003 1.91027 A5 2.27454 0.00001 0.00002 -0.00000 0.00001 2.27455 A6 1.95667 0.00001 0.00001 0.00003 0.00004 1.95671 A7 1.79370 -0.00001 0.00005 -0.00008 -0.00003 1.79367 A8 1.79182 0.00001 -0.00008 0.00003 -0.00005 1.79177 A9 1.87353 0.00001 0.00013 -0.00010 0.00003 1.87357 A10 1.90492 -0.00002 0.00020 -0.00019 0.00001 1.90493 A11 1.93152 0.00000 -0.00004 0.00003 -0.00002 1.93150 A12 1.91894 0.00001 -0.00022 0.00020 -0.00002 1.91892 A13 1.90837 -0.00001 -0.00008 0.00005 -0.00003 1.90835 A14 1.92587 0.00001 0.00000 0.00001 0.00002 1.92589 A15 1.94262 -0.00001 0.00010 -0.00008 0.00002 1.94263 A16 1.97236 0.00000 -0.00004 0.00007 0.00002 1.97239 A17 1.85445 0.00001 -0.00019 0.00015 -0.00004 1.85442 A18 1.91996 0.00001 -0.00016 0.00012 -0.00004 1.91992 A19 1.89883 -0.00000 0.00009 -0.00010 -0.00000 1.89882 A20 1.87182 -0.00001 0.00021 -0.00017 0.00004 1.87186 A21 1.94716 -0.00000 -0.00012 0.00011 -0.00001 1.94715 A22 1.89207 -0.00001 0.00000 -0.00005 -0.00005 1.89202 A23 1.87692 0.00001 0.00010 -0.00004 0.00006 1.87698 A24 1.89612 0.00000 0.00002 0.00001 0.00004 1.89615 A25 1.94528 -0.00000 -0.00001 -0.00001 -0.00003 1.94525 A26 1.90528 -0.00000 0.00001 -0.00001 -0.00001 1.90527 A27 2.14818 -0.00000 0.00020 -0.00009 0.00011 2.14829 A28 2.10601 -0.00000 -0.00011 0.00005 -0.00006 2.10596 A29 2.02898 0.00000 -0.00009 0.00004 -0.00005 2.02893 A30 1.92639 -0.00000 0.00005 -0.00003 0.00002 1.92640 A31 1.93095 0.00000 0.00003 -0.00000 0.00003 1.93098 A32 1.91958 0.00001 -0.00006 0.00006 0.00000 1.91958 A33 1.89941 -0.00000 0.00002 -0.00003 -0.00001 1.89940 A34 1.89620 -0.00000 -0.00003 -0.00000 -0.00003 1.89617 A35 1.89052 -0.00000 -0.00001 0.00000 -0.00001 1.89051 A36 1.98168 -0.00000 -0.00002 -0.00001 -0.00003 1.98165 A37 2.10844 -0.00001 -0.00003 -0.00002 -0.00005 2.10840 A38 2.19266 0.00002 0.00004 0.00003 0.00007 2.19273 A39 2.08306 0.00000 -0.00002 0.00003 0.00000 2.08306 A40 2.04179 0.00000 -0.00008 0.00003 -0.00006 2.04174 A41 2.15834 -0.00001 0.00011 -0.00005 0.00005 2.15839 A42 2.13462 -0.00000 0.00003 -0.00001 0.00001 2.13463 A43 2.05665 0.00000 -0.00001 0.00002 0.00000 2.05666 A44 2.09188 0.00000 -0.00001 -0.00000 -0.00002 2.09187 A45 2.00029 -0.00001 -0.00005 -0.00001 -0.00006 2.00023 A46 2.07756 -0.00001 -0.00002 -0.00000 -0.00002 2.07754 A47 2.20533 0.00001 0.00007 0.00000 0.00008 2.20541 A48 2.04874 -0.00000 0.00000 -0.00001 -0.00000 2.04874 A49 2.11044 -0.00001 0.00002 -0.00004 -0.00002 2.11042 A50 2.12401 0.00001 -0.00002 0.00004 0.00002 2.12403 A51 2.06645 0.00000 0.00004 -0.00002 0.00003 2.06648 A52 2.12112 -0.00000 0.00002 -0.00002 -0.00000 2.12112 A53 2.09562 0.00000 -0.00006 0.00004 -0.00002 2.09559 A54 1.92710 -0.00001 0.00005 -0.00005 0.00000 1.92710 A55 2.14403 0.00001 -0.00017 0.00012 -0.00005 2.14398 A56 2.21204 -0.00000 0.00011 -0.00007 0.00005 2.21208 A57 1.92288 -0.00000 0.00015 -0.00007 0.00008 1.92296 A58 2.10609 0.00000 -0.00016 0.00006 -0.00010 2.10600 A59 2.25420 0.00000 0.00001 0.00001 0.00002 2.25421 A60 2.06902 -0.00000 0.00008 -0.00004 0.00004 2.06906 A61 2.08493 -0.00000 0.00000 -0.00001 -0.00001 2.08492 A62 2.12923 0.00001 -0.00009 0.00005 -0.00003 2.12920 A63 2.12510 0.00001 0.00005 0.00001 0.00006 2.12516 A64 2.08599 -0.00000 -0.00004 0.00002 -0.00002 2.08597 A65 2.07209 -0.00001 -0.00001 -0.00003 -0.00004 2.07205 A66 2.00190 0.00000 0.00001 0.00003 0.00004 2.00194 A67 2.12291 0.00000 0.00001 -0.00001 -0.00000 2.12291 A68 2.15837 -0.00000 -0.00002 -0.00002 -0.00004 2.15833 A69 2.10985 0.00000 -0.00000 0.00001 0.00001 2.10986 A70 2.10145 0.00000 0.00007 -0.00001 0.00006 2.10151 A71 2.07186 -0.00000 -0.00007 -0.00000 -0.00007 2.07180 A72 2.11060 0.00000 0.00004 -0.00000 0.00004 2.11064 A73 2.07393 0.00000 -0.00007 0.00003 -0.00003 2.07390 A74 2.09865 -0.00000 0.00003 -0.00003 -0.00001 2.09864 A75 2.09119 0.00001 -0.00004 0.00005 0.00001 2.09120 A76 2.09861 -0.00000 0.00001 -0.00002 -0.00001 2.09859 A77 2.09338 -0.00001 0.00003 -0.00003 0.00000 2.09338 A78 2.09041 0.00001 -0.00005 0.00004 -0.00001 2.09040 A79 2.09981 -0.00000 0.00004 -0.00002 0.00002 2.09983 A80 2.09296 -0.00001 0.00001 -0.00002 -0.00001 2.09296 A81 2.09221 -0.00002 0.00007 -0.00007 -0.00001 2.09221 A82 2.09486 0.00001 -0.00006 0.00006 -0.00000 2.09486 A83 2.09611 0.00000 -0.00001 0.00002 0.00001 2.09612 A84 3.14162 -0.00001 -0.00030 0.00027 -0.00003 3.14159 A85 3.14153 -0.00002 0.00017 -0.00050 -0.00033 3.14120 D1 0.00675 0.00000 -0.00008 0.00018 0.00010 0.00685 D2 3.11957 0.00000 -0.00010 0.00022 0.00012 3.11969 D3 -0.00426 -0.00000 0.00014 -0.00024 -0.00010 -0.00435 D4 3.13301 0.00000 0.00030 -0.00006 0.00023 3.13325 D5 -2.80598 -0.00000 0.00075 -0.00014 0.00062 -2.80536 D6 -0.72681 0.00001 0.00068 -0.00007 0.00062 -0.72619 D7 1.39584 0.00001 0.00079 -0.00016 0.00064 1.39648 D8 3.11480 -0.00000 0.00045 -0.00012 0.00032 3.11512 D9 -0.00149 0.00000 -0.00023 0.00024 0.00001 -0.00149 D10 -0.97997 0.00000 -0.00033 0.00022 -0.00011 -0.98007 D11 1.10720 0.00000 -0.00037 0.00027 -0.00010 1.10710 D12 -3.11812 -0.00000 -0.00030 0.00020 -0.00011 -3.11823 D13 2.13034 -0.00001 0.00051 -0.00022 0.00028 2.13062 D14 -2.06568 -0.00001 0.00047 -0.00018 0.00029 -2.06539 D15 -0.00781 -0.00001 0.00053 -0.00025 0.00028 -0.00753 D16 -0.00350 -0.00000 0.00017 -0.00004 0.00013 -0.00337 D17 -3.13849 -0.00000 -0.00011 -0.00002 -0.00012 -3.13861 D18 -3.11642 0.00001 -0.00060 0.00037 -0.00023 -3.11665 D19 0.03178 0.00001 -0.00087 0.00039 -0.00048 0.03130 D20 -0.00722 -0.00000 -0.00001 -0.00006 -0.00006 -0.00728 D21 -3.11840 -0.00000 0.00002 -0.00010 -0.00009 -3.11848 D22 0.00389 -0.00000 0.00012 -0.00014 -0.00001 0.00388 D23 -3.13429 -0.00000 -0.00007 -0.00004 -0.00011 -3.13440 D24 0.00610 -0.00001 0.00022 -0.00037 -0.00014 0.00596 D25 -3.14011 -0.00000 0.00006 0.00001 0.00006 -3.14005 D26 0.00671 -0.00000 -0.00003 -0.00017 -0.00020 0.00651 D27 3.14137 -0.00000 0.00026 -0.00019 0.00006 3.14144 D28 -0.00814 0.00001 -0.00012 0.00034 0.00022 -0.00792 D29 3.13818 -0.00000 0.00004 -0.00004 0.00001 3.13819 D30 -0.92477 -0.00001 0.00019 -0.00030 -0.00011 -0.92487 D31 1.24590 0.00000 0.00002 -0.00015 -0.00013 1.24577 D32 -2.98926 -0.00000 0.00014 -0.00023 -0.00009 -2.98935 D33 -2.99490 0.00000 -0.00001 -0.00012 -0.00013 -2.99503 D34 -0.82424 0.00001 -0.00018 0.00003 -0.00015 -0.82439 D35 1.22379 0.00001 -0.00006 -0.00005 -0.00011 1.22368 D36 1.17138 -0.00001 0.00017 -0.00029 -0.00012 1.17126 D37 -2.94114 0.00000 0.00000 -0.00014 -0.00014 -2.94128 D38 -0.89311 -0.00000 0.00012 -0.00022 -0.00010 -0.89322 D39 1.15767 -0.00001 -0.00034 -0.00007 -0.00041 1.15726 D40 -0.92710 -0.00000 -0.00029 -0.00008 -0.00036 -0.92746 D41 -3.02707 -0.00000 -0.00030 -0.00006 -0.00036 -3.02743 D42 -3.07479 -0.00001 -0.00018 -0.00019 -0.00037 -3.07516 D43 1.12362 0.00000 -0.00013 -0.00020 -0.00033 1.12330 D44 -0.97635 0.00000 -0.00014 -0.00018 -0.00033 -0.97667 D45 -0.96840 -0.00001 -0.00042 0.00001 -0.00041 -0.96881 D46 -3.05317 0.00000 -0.00037 0.00000 -0.00036 -3.05353 D47 1.13004 0.00000 -0.00038 0.00002 -0.00036 1.12968 D48 -3.09866 -0.00000 -0.00016 -0.00035 -0.00051 -3.09917 D49 0.04831 0.00000 0.00001 -0.00048 -0.00047 0.04784 D50 1.12431 -0.00000 -0.00025 -0.00028 -0.00053 1.12378 D51 -2.01191 -0.00000 -0.00008 -0.00040 -0.00048 -2.01239 D52 -0.98839 -0.00002 0.00007 -0.00057 -0.00050 -0.98889 D53 2.15858 -0.00001 0.00024 -0.00069 -0.00045 2.15813 D54 1.12762 -0.00000 -0.00026 0.00003 -0.00022 1.12740 D55 -0.97571 0.00000 -0.00033 0.00009 -0.00024 -0.97595 D56 -3.06355 -0.00000 -0.00030 0.00005 -0.00025 -3.06380 D57 -1.07231 -0.00000 -0.00016 -0.00008 -0.00024 -1.07254 D58 3.10754 -0.00000 -0.00023 -0.00003 -0.00026 3.10729 D59 1.01970 -0.00000 -0.00020 -0.00007 -0.00026 1.01944 D60 -3.11797 0.00000 -0.00038 0.00011 -0.00026 -3.11823 D61 1.06188 0.00000 -0.00045 0.00017 -0.00028 1.06160 D62 -1.02596 0.00000 -0.00042 0.00013 -0.00029 -1.02625 D63 1.93064 0.00000 0.00022 0.00013 0.00036 1.93100 D64 -1.24342 0.00001 0.00020 0.00018 0.00038 -1.24303 D65 -2.16956 0.00000 0.00020 0.00017 0.00037 -2.16919 D66 0.93957 0.00000 0.00018 0.00022 0.00039 0.93996 D67 -0.10715 -0.00000 0.00035 0.00002 0.00036 -0.10679 D68 3.00198 -0.00000 0.00032 0.00007 0.00039 3.00237 D69 -0.00093 -0.00000 0.00003 -0.00002 0.00002 -0.00092 D70 -3.14141 -0.00000 0.00014 -0.00013 0.00002 -3.14139 D71 3.13551 -0.00000 -0.00013 0.00010 -0.00003 3.13548 D72 -0.00497 -0.00000 -0.00002 -0.00001 -0.00003 -0.00500 D73 3.14085 -0.00000 -0.00011 0.00008 -0.00002 3.14083 D74 0.00760 -0.00000 -0.00016 0.00011 -0.00005 0.00755 D75 0.00428 0.00000 0.00005 -0.00003 0.00002 0.00430 D76 -3.12897 0.00000 -0.00000 -0.00001 -0.00001 -3.12898 D77 -3.13837 0.00000 0.00010 -0.00008 0.00002 -3.13835 D78 0.00320 0.00000 0.00011 -0.00008 0.00003 0.00323 D79 0.00212 0.00000 -0.00001 0.00003 0.00002 0.00215 D80 -3.13948 0.00000 0.00001 0.00002 0.00003 -3.13945 D81 -0.00087 0.00000 -0.00005 0.00005 -0.00000 -0.00088 D82 -3.14096 -0.00000 0.00000 -0.00001 -0.00000 -3.14097 D83 3.13222 0.00000 -0.00000 0.00003 0.00002 3.13224 D84 -0.00787 0.00000 0.00005 -0.00003 0.00002 -0.00785 D85 0.00126 0.00000 -0.00018 0.00027 0.00008 0.00134 D86 -3.13554 -0.00000 -0.00035 0.00007 -0.00028 -3.13582 D87 3.13915 0.00000 0.00003 0.00016 0.00019 3.13934 D88 0.00236 -0.00000 -0.00014 -0.00004 -0.00018 0.00217 D89 -3.05177 -0.00001 -0.00249 -0.00031 -0.00280 -3.05457 D90 0.09016 -0.00001 -0.00259 -0.00018 -0.00277 0.08739 D91 0.09366 -0.00001 -0.00270 -0.00020 -0.00290 0.09076 D92 -3.04759 -0.00001 -0.00281 -0.00007 -0.00288 -3.05046 D93 -3.14150 0.00000 -0.00005 0.00005 0.00000 -3.14150 D94 0.00165 0.00000 0.00001 -0.00001 -0.00000 0.00165 D95 0.00011 0.00000 -0.00006 0.00006 -0.00001 0.00010 D96 -3.13993 0.00000 -0.00001 -0.00000 -0.00001 -3.13994 D97 3.14092 -0.00000 0.00008 -0.00009 -0.00001 3.14091 D98 -0.00224 -0.00000 0.00002 -0.00003 -0.00000 -0.00225 D99 -0.00215 -0.00000 0.00002 -0.00004 -0.00001 -0.00217 D100 3.13787 0.00000 -0.00003 0.00003 -0.00000 3.13786 D101 -3.13696 -0.00000 -0.00023 0.00008 -0.00015 -3.13712 D102 0.01133 -0.00000 -0.00044 0.00008 -0.00036 0.01096 D103 0.00429 -0.00000 -0.00013 -0.00005 -0.00018 0.00411 D104 -3.13061 -0.00000 -0.00034 -0.00005 -0.00039 -3.13100 D105 3.13790 -0.00000 0.00019 -0.00008 0.00011 3.13801 D106 -0.00179 -0.00000 0.00017 -0.00008 0.00009 -0.00170 D107 -0.00336 0.00000 0.00009 0.00005 0.00014 -0.00322 D108 3.14014 0.00000 0.00007 0.00005 0.00012 3.14026 D109 -0.00228 0.00000 0.00007 0.00002 0.00009 -0.00219 D110 -3.14061 0.00000 -0.00001 0.00000 -0.00001 -3.14062 D111 3.13273 0.00000 0.00027 0.00002 0.00029 3.13302 D112 -0.00561 0.00000 0.00020 -0.00000 0.00020 -0.00541 D113 0.00044 0.00000 0.00000 -0.00001 -0.00001 0.00043 D114 -3.13989 -0.00000 -0.00004 -0.00001 -0.00005 -3.13994 D115 3.14010 0.00000 0.00003 -0.00002 0.00001 3.14011 D116 -0.00023 -0.00000 -0.00002 -0.00001 -0.00003 -0.00026 D117 -0.00072 0.00000 0.00003 0.00002 0.00005 -0.00067 D118 -3.14106 0.00000 0.00001 -0.00000 0.00000 -3.14106 D119 3.13763 0.00000 0.00011 0.00003 0.00014 3.13777 D120 -0.00272 0.00000 0.00008 0.00001 0.00009 -0.00262 D121 0.00163 -0.00000 -0.00006 -0.00002 -0.00008 0.00155 D122 -3.14122 -0.00000 -0.00004 0.00000 -0.00004 -3.14125 D123 -3.14122 -0.00000 -0.00002 -0.00002 -0.00004 -3.14126 D124 -0.00088 -0.00000 0.00001 -0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.010410 0.000006 NO RMS Displacement 0.001615 0.000004 NO Predicted change in Energy=-1.008883D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752339 -1.704866 2.573590 2 9 0 -3.571529 -1.131038 1.737185 3 9 0 -7.008655 -1.120918 -1.437390 4 8 0 -0.871338 0.279055 -1.260217 5 7 0 -2.128356 2.044033 0.715998 6 7 0 1.549208 -1.019278 0.236642 7 7 0 -1.820121 2.737922 -0.401944 8 7 0 -3.478369 3.768214 0.725247 9 7 0 8.652347 0.948012 -1.670150 10 6 0 -1.560532 -0.212873 -0.137823 11 6 0 -0.887566 -1.563276 0.267011 12 6 0 -1.437484 0.806136 1.019970 13 6 0 -3.037319 -0.461796 -0.475046 14 6 0 -0.806751 -2.523322 -0.923056 15 6 0 0.477750 -1.381325 0.875731 16 6 0 -3.969554 -0.904445 0.464995 17 6 0 -3.516775 -0.255647 -1.771041 18 6 0 2.652056 -0.968272 1.060524 19 6 0 -5.304517 -1.133103 0.173880 20 6 0 -4.848082 -0.471404 -2.114695 21 6 0 -3.117719 2.670080 1.372002 22 6 0 2.405237 -1.308676 2.368337 23 6 0 -5.721033 -0.907060 -1.129792 24 6 0 3.947705 -0.565660 0.494287 25 6 0 -2.659980 3.759853 -0.352881 26 6 0 5.127063 -0.592806 1.255050 27 6 0 4.016524 -0.141095 -0.841398 28 6 0 6.337239 -0.204479 0.704675 29 6 0 5.221636 0.248904 -1.403692 30 6 0 6.391747 0.220274 -0.631670 31 6 0 7.637698 0.621173 -1.204081 32 1 0 -1.528628 -2.006761 1.034783 33 1 0 -0.379401 1.030932 1.176558 34 1 0 -1.860152 0.412438 1.944099 35 1 0 -0.153209 -2.116092 -1.695902 36 1 0 -1.798318 -2.690065 -1.351495 37 1 0 -0.406036 -3.487281 -0.598858 38 1 0 -1.069840 1.233927 -1.323801 39 1 0 -2.811925 0.076739 -2.524675 40 1 0 -5.990603 -1.475043 0.939526 41 1 0 -5.206574 -0.307944 -3.124733 42 1 0 -3.531363 2.300758 2.300094 43 1 0 3.088459 -1.343930 3.204896 44 1 0 -2.673081 4.520691 -1.121368 45 1 0 5.107028 -0.925631 2.287392 46 1 0 3.106946 -0.120656 -1.430885 47 1 0 7.242399 -0.230444 1.301875 48 1 0 5.263025 0.576861 -2.436975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441248 0.000000 3 F 8.755683 4.678875 0.000000 4 O 4.611978 4.273618 6.297458 0.000000 5 N 5.079694 3.634095 6.202525 2.932689 0.000000 6 N 2.562490 5.337234 8.720650 3.128146 4.810211 7 N 5.933778 4.755224 6.548564 2.771796 1.351402 8 N 7.160298 5.003535 6.406523 4.786744 2.189846 9 N 9.351856 12.859064 15.798786 9.555947 11.095878 10 C 3.863570 2.898757 5.674105 1.405970 2.478923 11 C 2.833663 3.090614 6.369332 2.393088 3.841070 12 C 3.676166 2.970049 6.386713 2.407818 1.449859 13 C 5.020051 2.372179 4.139090 2.420088 2.919585 14 C 3.914992 4.081585 6.379255 2.823325 5.029301 15 C 1.750087 4.147457 7.839936 3.023106 4.307014 16 C 5.232888 1.352123 3.591945 3.738445 3.485187 17 C 6.261102 3.616208 3.612927 2.746850 3.660820 18 C 2.537886 6.262377 9.979590 4.399542 5.660832 19 C 6.539956 2.333919 2.345299 4.868665 4.525051 20 C 7.407169 4.111166 2.355565 4.136159 4.662312 21 C 5.963331 3.845490 6.115859 4.206163 1.342057 22 C 1.712065 6.012623 10.155795 5.140354 5.875742 23 C 7.500405 3.590278 1.341016 4.994339 5.002322 24 C 3.978901 7.642207 11.139188 5.197596 6.616507 25 C 7.076108 5.396305 6.626392 4.017270 2.090255 26 C 4.702493 8.728554 12.442018 6.562585 7.738514 27 C 4.976185 8.075123 11.084667 4.923731 6.705207 28 C 6.077426 10.005412 13.547737 7.487201 8.759122 29 C 6.293695 9.438702 12.306810 6.094737 7.857350 30 C 6.766297 10.329782 13.491433 7.290469 8.816715 31 C 8.190814 11.720412 14.751440 8.516096 10.054205 32 H 2.768010 2.331030 6.076763 3.305148 4.107338 33 H 3.273702 3.895908 7.443803 2.597152 2.073000 34 H 3.421161 2.313859 6.347656 3.356067 2.059677 35 H 4.383798 4.943817 6.932124 2.538161 5.198568 36 H 4.783593 3.887774 5.442170 3.111799 5.176401 37 H 3.818803 4.585774 7.063808 3.852166 5.940594 38 H 5.210230 4.606641 6.389657 0.977357 2.436700 39 H 6.470734 4.494349 4.497678 2.325008 3.852204 40 H 6.941920 2.570315 2.609898 5.841455 5.229801 41 H 8.362471 5.195104 2.599144 4.755550 5.455129 42 H 5.871110 3.477888 6.145585 4.882503 2.131595 43 H 2.446687 6.823118 11.115407 6.184764 6.699855 44 H 8.008981 6.396919 7.122136 4.610536 3.131529 45 H 4.433106 8.698406 12.676826 7.055328 7.977403 46 H 4.908127 7.460534 10.164937 4.001954 6.058330 47 H 6.775843 10.860091 14.539225 8.523886 9.660617 48 H 7.117467 9.919167 12.428828 6.253308 8.168619 6 7 8 9 10 6 N 0.000000 7 N 5.086917 0.000000 8 N 6.959551 2.254295 0.000000 9 N 7.613190 10.699753 12.682497 0.000000 10 C 3.234346 2.973944 4.502449 10.392236 0.000000 11 C 2.496944 4.451681 5.945336 10.053313 1.562165 12 C 3.586931 2.429001 3.609152 10.443254 1.547257 13 C 4.674774 3.424195 4.419074 11.834868 1.535116 14 C 3.026152 5.383231 7.031207 10.103606 2.554007 15 C 1.299052 4.886805 6.495481 8.873069 2.558742 16 C 5.524678 4.317231 4.705606 12.934559 2.577799 17 C 5.502555 3.703312 4.735439 12.228921 2.548749 18 C 1.377554 5.989579 7.754278 6.865290 4.444385 19 C 6.854958 5.239983 5.259442 14.231147 3.867998 20 C 6.837710 4.733058 5.283535 13.582118 3.844847 21 C 6.056452 2.198920 1.324485 12.278219 3.607744 22 C 2.315310 6.473258 7.943008 7.773571 4.817566 23 C 7.398388 5.388207 5.507168 14.502666 4.333090 24 C 2.454575 6.707064 8.601301 5.395335 5.555600 25 C 6.395694 1.323674 1.353584 11.730745 4.127661 26 C 3.744340 7.880530 9.661918 4.833067 6.841664 27 C 2.832141 6.522905 8.597121 4.833616 5.621719 28 C 4.879363 8.742131 10.589092 3.511090 7.942585 29 C 4.217310 7.535586 9.623306 3.511343 6.914728 30 C 5.073523 8.592212 10.575836 2.591978 7.979364 31 C 6.468112 9.724937 11.712947 1.163424 9.297310 32 H 3.329449 4.966001 6.103084 10.940731 2.143374 33 H 2.967548 2.735171 4.159327 9.470116 2.160953 34 H 4.072954 3.303544 3.919881 11.129342 2.194353 35 H 2.799277 5.292861 7.179395 9.323477 2.833798 36 H 4.064436 5.510460 6.988905 11.070390 2.768758 37 H 3.257619 6.386827 7.989661 10.142672 3.502450 38 H 3.790954 1.916962 4.052434 9.732555 1.934051 39 H 5.276894 3.545639 4.963177 11.529045 2.710521 40 H 7.586206 6.077955 5.817988 15.069757 4.730675 41 H 7.579277 5.306500 5.867205 13.991531 4.714265 42 H 6.410358 3.228076 2.153225 12.885478 4.018203 43 H 3.359349 7.332460 8.683657 7.744412 5.836623 44 H 7.096702 2.103182 2.150511 11.888251 4.961024 45 H 4.107606 8.284899 9.908659 5.634001 7.130641 46 H 2.452491 5.788452 7.945979 5.652501 4.844157 47 H 5.845459 9.687284 11.456729 3.494230 8.919900 48 H 4.846476 7.680006 9.828345 3.494750 7.243667 11 12 13 14 15 11 C 0.000000 12 C 2.546266 0.000000 13 C 2.526923 2.530256 0.000000 14 C 1.531170 3.906209 3.070185 0.000000 15 C 1.505900 2.910998 3.876317 2.487918 0.000000 16 C 3.157832 3.105714 1.395951 3.814548 4.491618 17 C 3.574393 3.638761 1.397132 3.633959 4.922274 18 C 3.675952 4.458083 5.914683 4.279734 2.220894 19 C 4.438826 4.408000 2.451927 4.833826 5.829993 20 C 4.748725 4.805248 2.442827 4.686440 6.175361 21 C 4.910792 2.534048 3.636853 6.130195 5.439445 22 C 3.914454 4.588794 6.198665 4.756627 2.438926 23 C 5.073862 5.089726 2.798084 5.177375 6.532378 24 C 4.942342 5.581973 7.052726 5.333494 3.584885 25 C 5.644591 3.479031 4.240240 6.575549 6.147076 26 C 6.172018 6.716069 8.346708 6.609175 4.730937 27 C 5.225062 5.840217 7.070626 5.380117 4.124272 28 C 7.364488 7.846468 9.451999 7.685255 5.978950 29 C 6.587685 7.108341 8.341331 6.652646 5.509797 30 C 7.548317 8.022968 9.455000 7.709125 6.309734 31 C 8.922784 9.345563 10.754548 9.015295 7.720135 32 H 1.094126 2.814412 2.634890 2.149669 2.107610 33 H 2.795608 1.092974 3.467068 4.150149 2.577632 34 H 2.768030 1.089799 2.828829 4.236616 3.134450 35 H 2.167467 4.191031 3.541930 1.090983 2.747961 36 H 2.172253 4.239984 2.696009 1.092963 3.442937 37 H 2.164115 4.702969 4.011550 1.093111 2.718555 38 H 3.223080 2.410690 2.732550 3.787708 3.751335 39 H 3.766472 3.871126 2.131150 3.653248 4.950825 40 H 5.147916 5.093245 3.427765 5.607176 6.469346 41 H 5.633259 5.711898 3.427853 5.395713 7.033306 42 H 5.104297 2.873490 3.946795 6.409677 5.626681 43 H 4.948541 5.466338 7.200367 5.796863 3.498887 44 H 6.490787 4.462056 5.037418 7.289763 6.982115 45 H 6.357963 6.887381 8.612583 6.916096 4.861138 46 H 4.573853 5.245710 6.227519 4.620359 3.717853 47 H 8.303235 8.746104 10.434728 8.660047 6.875071 48 H 7.051348 7.543200 8.592071 6.981782 6.140633 16 17 18 19 20 16 C 0.000000 17 C 2.371878 0.000000 18 C 6.648643 6.824960 0.000000 19 C 1.385337 2.783643 8.007519 0.000000 20 C 2.759372 1.391771 8.159716 2.425645 0.000000 21 C 3.784905 4.312522 6.828245 4.547722 5.002013 22 C 6.665139 7.301613 1.373743 8.017903 8.567919 23 C 2.368762 2.386272 8.655048 1.387135 1.386317 24 C 7.924558 7.806810 1.470179 9.275142 9.175050 25 C 4.913204 4.343906 7.250559 5.586777 5.078909 26 C 9.136178 9.164434 2.510872 10.501367 10.529646 27 C 8.128149 7.591308 2.482599 9.428503 8.961675 28 C 10.333314 10.160383 3.780288 11.690790 11.538262 29 C 9.449877 8.760670 3.762528 10.733059 10.120453 30 C 10.479706 9.985163 4.273342 11.801828 11.358325 31 C 11.825465 11.203238 5.701877 13.133057 12.566529 32 H 2.738225 3.858986 4.307812 3.970109 4.826521 33 H 4.140194 4.492966 3.633182 5.472219 5.749650 34 H 2.893355 4.122257 4.800738 4.169655 5.116905 35 H 4.549951 3.844539 4.096937 5.567614 4.992215 36 H 3.346990 3.009237 5.346797 4.128478 3.847855 37 H 4.527856 4.636180 4.295449 5.489480 5.578982 38 H 4.022532 2.899370 4.938340 5.077240 4.220045 39 H 3.352753 1.084093 6.618216 3.867677 2.148133 40 H 2.152998 3.867031 8.658349 1.083444 3.411878 41 H 3.843459 2.165788 8.928072 3.401665 1.084164 42 H 3.719264 4.807241 7.103363 4.410926 5.376709 43 H 7.583914 8.341069 2.220337 8.926004 9.594166 44 H 5.799093 4.893598 7.952764 6.369263 5.535191 45 H 9.257749 9.554567 2.744797 10.625923 10.894444 46 H 7.367872 6.633823 2.670673 8.622820 7.992064 47 H 11.263326 11.189427 4.655522 12.629816 12.566254 48 H 9.790619 8.844288 4.630021 11.018779 10.170409 21 22 23 24 25 21 C 0.000000 22 C 6.879405 0.000000 23 C 5.082534 8.856324 0.000000 24 C 7.820525 2.538374 9.810132 0.000000 25 C 2.091017 7.664948 5.635044 7.942874 0.000000 26 C 8.867725 3.026585 11.111590 1.403703 9.064719 27 C 7.981182 3.776491 9.771893 1.403226 7.748015 28 C 9.904779 4.409950 12.217234 2.425817 9.888594 29 C 9.116546 4.958463 11.006965 2.426672 8.691998 30 C 10.022285 5.218237 12.175322 2.803358 9.723173 31 C 11.247810 6.623076 13.446067 4.231912 10.798983 32 H 4.950935 4.212005 4.844686 5.688509 6.038162 33 H 3.197403 3.827311 6.132544 4.662451 3.871335 34 H 2.646832 4.619064 5.108452 6.065462 4.137757 35 H 6.411536 4.869868 5.725635 4.900843 6.527966 36 H 6.155437 5.780594 4.314621 6.398186 6.583398 37 H 7.010749 4.631827 5.931999 5.355922 7.593531 38 H 3.677458 5.672114 5.123969 5.632026 3.138715 39 H 4.690737 7.285583 3.372902 7.430976 4.278447 40 H 5.061871 8.518175 2.162719 9.989754 6.337784 41 H 5.783819 9.440071 2.145552 9.847058 5.542137 42 H 1.081136 6.948086 5.181590 8.210588 3.150642 43 H 7.615013 1.080678 9.827895 2.948120 8.470592 44 H 3.136775 8.482268 6.224995 8.503889 1.081489 45 H 9.022945 2.730009 11.354488 2.165372 9.447286 46 H 7.375014 4.042014 8.868049 2.147368 7.034051 47 H 10.758717 5.069325 13.206868 3.408750 10.803600 48 H 9.440696 5.900274 11.160658 3.409944 8.789135 26 27 28 29 30 26 C 0.000000 27 C 2.415043 0.000000 28 C 1.385004 2.789279 0.000000 29 C 2.790399 1.385846 2.428031 0.000000 30 C 2.412517 2.411692 1.403283 1.402141 0.000000 31 C 3.718112 3.718265 2.452803 2.452710 1.428555 32 H 6.807791 6.144060 8.076451 7.523313 8.394587 33 H 5.741414 4.976942 6.845594 6.216178 7.055162 34 H 7.092706 6.526922 8.313481 7.834932 8.646696 35 H 6.237772 4.692277 7.179342 5.879418 7.030480 36 H 7.691130 6.369445 8.751757 7.610519 8.721547 37 H 6.513843 5.551110 7.612342 6.802758 7.743184 38 H 6.956223 5.290983 7.813357 6.368620 7.561867 39 H 8.818285 7.036234 9.706440 8.113220 9.397428 40 H 11.157078 10.251521 12.395369 11.583478 12.596244 41 H 11.227097 9.502999 12.162840 10.583932 11.874992 42 H 9.188753 8.532422 10.305866 9.723329 10.554230 43 H 2.919246 4.322107 4.254883 5.322278 5.298838 44 H 9.624836 8.158520 10.336708 8.980781 10.045124 45 H 1.084853 3.405000 2.130370 3.875148 3.388883 46 H 3.393825 1.084087 3.873297 2.146911 3.397778 47 H 2.146658 3.873999 1.084729 3.410770 2.159943 48 H 3.875262 2.148277 3.410923 1.084871 2.158772 31 32 33 34 35 31 C 0.000000 32 H 9.794901 0.000000 33 H 8.373125 3.250908 0.000000 34 H 10.008185 2.605626 1.778842 0.000000 35 H 8.272409 3.059472 4.266844 4.749392 0.000000 36 H 10.001221 2.496790 4.717012 4.526620 1.776075 37 H 9.052478 2.474052 4.854592 4.877385 1.774143 38 H 8.729893 4.034285 2.601866 3.461012 3.493036 39 H 10.546801 4.319439 4.530650 4.581321 3.544593 40 H 13.954202 4.494554 6.149934 4.651062 6.436737 41 H 13.020273 5.806448 6.602673 6.116416 5.554049 42 H 11.825743 4.915962 3.579058 2.546652 6.847516 43 H 6.632970 5.144534 4.666924 5.400295 5.926421 44 H 11.023850 6.968959 4.766535 5.189960 7.122271 45 H 4.581188 6.838845 5.929839 7.102807 6.704769 46 H 4.596680 5.579019 4.503280 6.028828 3.831529 47 H 2.676066 8.953075 7.726487 9.147796 8.199839 48 H 2.676017 8.053245 6.715711 8.364239 6.093996 36 37 38 39 40 36 H 0.000000 37 H 1.772135 0.000000 38 H 3.991135 4.822445 0.000000 39 H 3.171585 4.711614 2.411647 0.000000 40 H 4.929534 6.132137 6.055995 4.951031 0.000000 41 H 4.520518 6.287558 4.767944 2.498478 4.300584 42 H 6.422294 7.188392 4.508862 5.361180 4.706982 43 H 6.815671 5.592316 6.666775 8.346305 9.358336 44 H 7.267267 8.339072 3.662537 4.662324 7.155562 45 H 8.002408 6.729515 7.473828 9.320437 11.192676 46 H 5.538030 4.936342 4.392255 6.022323 9.498347 47 H 9.737795 8.527504 8.839223 10.762262 13.296340 48 H 7.855803 7.213472 6.463442 8.090899 11.927079 41 42 43 44 45 41 H 0.000000 42 H 6.248232 0.000000 43 H 10.485468 7.610812 0.000000 44 H 5.809283 4.167871 9.290085 0.000000 45 H 11.663748 9.221256 2.256415 10.090202 0.000000 46 H 8.486390 7.990657 4.794497 7.419341 4.298127 47 H 13.212789 11.112037 4.702824 11.258869 2.452414 48 H 10.529406 10.136711 6.344201 8.959152 4.959987 46 47 48 46 H 0.000000 47 H 4.958024 0.000000 48 H 2.479400 4.306816 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738550 0.0624054 0.0594912 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5152176306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000029 -0.000154 -0.000056 Rot= 1.000000 -0.000061 -0.000004 0.000001 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1324 378. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3538 231. Error on total polarization charges = 0.01053 SCF Done: E(RAPF) = -1794.20956915 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000018368 0.000010206 -0.000055348 2 9 0.000000812 0.000003427 -0.000012759 3 9 -0.000036353 -0.000002905 -0.000006205 4 8 0.000011513 -0.000001709 -0.000020598 5 7 -0.000012080 0.000043096 0.000077015 6 7 0.000020675 0.000008008 0.000015195 7 7 0.000004152 0.000019441 -0.000004042 8 7 0.000041083 -0.000000618 -0.000012687 9 7 -0.000031375 -0.000012456 0.000015381 10 6 -0.000002855 -0.000054683 0.000043372 11 6 -0.000004243 0.000035914 -0.000017164 12 6 -0.000007308 -0.000017107 -0.000035502 13 6 -0.000006785 0.000012628 -0.000055923 14 6 -0.000004169 -0.000000397 -0.000002750 15 6 0.000000402 -0.000014305 0.000047310 16 6 0.000012652 -0.000012654 0.000049799 17 6 0.000024066 0.000008308 0.000026891 18 6 -0.000018421 0.000011628 -0.000016425 19 6 -0.000029565 0.000001557 -0.000024816 20 6 -0.000038348 -0.000007535 0.000002825 21 6 -0.000001209 -0.000056495 -0.000023326 22 6 0.000015009 -0.000017867 0.000012649 23 6 0.000066452 0.000012175 0.000011715 24 6 0.000004410 -0.000004849 -0.000009378 25 6 -0.000028901 0.000008413 -0.000003452 26 6 0.000006250 0.000014088 -0.000022750 27 6 -0.000006098 -0.000011274 0.000015652 28 6 -0.000032588 -0.000006471 -0.000012104 29 6 0.000014016 -0.000001672 0.000017388 30 6 -0.000002873 -0.000004383 0.000004658 31 6 0.000044911 0.000026974 -0.000031126 32 1 0.000007620 -0.000015836 0.000007447 33 1 0.000002367 -0.000000608 -0.000000711 34 1 -0.000002647 -0.000005254 0.000013174 35 1 -0.000004043 0.000002550 0.000000880 36 1 -0.000005901 0.000000797 -0.000007440 37 1 0.000001133 -0.000003238 -0.000007640 38 1 0.000003275 0.000020190 -0.000003851 39 1 0.000000702 0.000002417 0.000001136 40 1 0.000006525 -0.000001930 0.000002812 41 1 0.000003524 0.000004998 0.000004098 42 1 -0.000001566 0.000006723 0.000015053 43 1 0.000002840 -0.000007893 -0.000005557 44 1 -0.000001238 0.000006172 0.000006671 45 1 0.000001509 -0.000003809 0.000010020 46 1 -0.000001742 0.000003937 -0.000005678 47 1 0.000004047 -0.000001549 0.000000047 48 1 -0.000001268 0.000003850 -0.000003952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077015 RMS 0.000020172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046938 RMS 0.000009588 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.16D-07 DEPred=-1.01D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 6.29D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00086 0.00316 0.00361 0.00419 0.00713 Eigenvalues --- 0.00780 0.00981 0.01276 0.01496 0.01642 Eigenvalues --- 0.01754 0.01793 0.01868 0.02005 0.02049 Eigenvalues --- 0.02062 0.02125 0.02131 0.02158 0.02167 Eigenvalues --- 0.02171 0.02172 0.02182 0.02202 0.02206 Eigenvalues --- 0.02227 0.02236 0.02261 0.02269 0.02276 Eigenvalues --- 0.02401 0.02501 0.02537 0.02922 0.03098 Eigenvalues --- 0.03854 0.04490 0.04819 0.05004 0.05255 Eigenvalues --- 0.05513 0.05602 0.05681 0.05785 0.05946 Eigenvalues --- 0.06631 0.07840 0.08407 0.09355 0.12798 Eigenvalues --- 0.14803 0.15893 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16010 Eigenvalues --- 0.16053 0.16084 0.16141 0.16195 0.17163 Eigenvalues --- 0.17406 0.18958 0.19415 0.21980 0.22332 Eigenvalues --- 0.22677 0.23265 0.23496 0.23907 0.24207 Eigenvalues --- 0.24486 0.24652 0.24794 0.24979 0.24991 Eigenvalues --- 0.25015 0.25234 0.25669 0.25907 0.26158 Eigenvalues --- 0.27132 0.27919 0.29116 0.29533 0.30857 Eigenvalues --- 0.31616 0.31999 0.33293 0.33998 0.34432 Eigenvalues --- 0.34466 0.34475 0.34571 0.34792 0.35220 Eigenvalues --- 0.35396 0.35400 0.35473 0.35481 0.35528 Eigenvalues --- 0.35606 0.35668 0.35855 0.35884 0.35999 Eigenvalues --- 0.36634 0.40465 0.41443 0.41618 0.42310 Eigenvalues --- 0.42855 0.43540 0.45164 0.46093 0.46218 Eigenvalues --- 0.46632 0.47061 0.47381 0.47507 0.47636 Eigenvalues --- 0.47990 0.48598 0.49368 0.49857 0.52136 Eigenvalues --- 0.53020 0.54839 0.56164 0.58992 0.61447 Eigenvalues --- 0.64430 0.73005 1.28636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.15304089D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.48097 0.15553 -0.30208 -0.40710 -0.05119 RFO-DIIS coefs: 0.12386 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00170933 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30718 -0.00005 0.00029 -0.00019 0.00010 3.30729 R2 3.23533 0.00001 -0.00009 0.00003 -0.00006 3.23527 R3 2.55514 -0.00001 0.00006 -0.00004 0.00002 2.55517 R4 2.53415 0.00004 -0.00007 0.00007 0.00001 2.53416 R5 2.65690 0.00003 -0.00015 0.00009 -0.00006 2.65684 R6 1.84694 0.00002 -0.00005 0.00004 -0.00001 1.84693 R7 2.55378 0.00003 -0.00008 0.00004 -0.00004 2.55374 R8 2.73984 0.00002 -0.00005 0.00007 0.00002 2.73986 R9 2.53612 -0.00003 0.00004 -0.00005 -0.00000 2.53611 R10 2.45485 0.00001 -0.00006 0.00003 -0.00003 2.45482 R11 2.60320 -0.00002 0.00010 -0.00005 0.00005 2.60325 R12 2.50138 -0.00000 -0.00002 0.00001 -0.00002 2.50136 R13 2.50291 0.00001 -0.00000 0.00001 0.00001 2.50292 R14 2.55790 -0.00003 0.00008 -0.00005 0.00003 2.55793 R15 2.19855 -0.00004 0.00003 -0.00003 0.00000 2.19856 R16 2.95206 -0.00002 0.00004 -0.00008 -0.00003 2.95203 R17 2.92389 0.00000 -0.00002 0.00002 -0.00000 2.92389 R18 2.90095 -0.00001 -0.00002 0.00000 -0.00002 2.90093 R19 2.89349 0.00001 -0.00003 0.00002 -0.00002 2.89347 R20 2.84574 0.00000 -0.00004 0.00001 -0.00003 2.84571 R21 2.06760 0.00001 -0.00001 0.00001 0.00000 2.06760 R22 2.06542 0.00000 -0.00000 0.00001 0.00000 2.06542 R23 2.05942 0.00001 -0.00003 0.00003 0.00000 2.05942 R24 2.63796 0.00002 -0.00011 0.00006 -0.00005 2.63791 R25 2.64020 -0.00003 0.00010 -0.00006 0.00003 2.64023 R26 2.06166 -0.00000 0.00002 -0.00001 0.00001 2.06167 R27 2.06540 0.00001 -0.00001 0.00002 0.00001 2.06541 R28 2.06568 0.00000 0.00000 0.00000 0.00001 2.06569 R29 2.61791 0.00001 0.00003 0.00001 0.00004 2.61794 R30 2.63007 0.00002 -0.00007 0.00004 -0.00003 2.63004 R31 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59600 0.00001 -0.00003 0.00002 -0.00001 2.59599 R33 2.77824 0.00000 -0.00003 0.00001 -0.00002 2.77821 R34 2.62130 -0.00001 -0.00002 -0.00002 -0.00004 2.62126 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61976 -0.00002 0.00008 -0.00004 0.00004 2.61979 R37 2.04877 -0.00000 0.00000 -0.00001 -0.00000 2.04877 R38 2.04305 0.00001 -0.00001 0.00001 -0.00000 2.04305 R39 2.04219 -0.00000 -0.00001 -0.00000 -0.00001 2.04218 R40 2.65262 -0.00001 0.00002 -0.00001 0.00001 2.65262 R41 2.65171 -0.00001 -0.00000 -0.00002 -0.00002 2.65170 R42 2.04372 0.00000 -0.00001 0.00000 -0.00000 2.04371 R43 2.61728 -0.00001 0.00005 -0.00003 0.00002 2.61730 R44 2.05007 0.00001 -0.00003 0.00003 -0.00000 2.05007 R45 2.61887 0.00001 -0.00001 0.00001 0.00001 2.61888 R46 2.04863 0.00000 -0.00000 0.00000 0.00000 2.04863 R47 2.65182 -0.00001 -0.00002 -0.00000 -0.00002 2.65180 R48 2.04984 0.00000 -0.00002 0.00001 -0.00001 2.04983 R49 2.64966 -0.00001 0.00002 -0.00002 -0.00000 2.64966 R50 2.05011 0.00000 -0.00002 0.00001 -0.00001 2.05010 R51 2.69958 0.00002 -0.00003 0.00004 0.00001 2.69958 A1 1.56318 0.00001 -0.00007 0.00004 -0.00003 1.56316 A2 1.86943 0.00002 0.00008 -0.00000 0.00008 1.86950 A3 2.09803 -0.00001 -0.00001 -0.00001 -0.00002 2.09801 A4 1.91027 -0.00000 0.00000 -0.00000 0.00000 1.91027 A5 2.27455 0.00001 0.00002 0.00001 0.00003 2.27458 A6 1.95671 0.00001 0.00003 -0.00000 0.00002 1.95674 A7 1.79367 0.00001 0.00001 -0.00001 -0.00000 1.79366 A8 1.79177 0.00003 -0.00007 0.00002 -0.00005 1.79173 A9 1.87357 -0.00001 0.00010 -0.00007 0.00003 1.87360 A10 1.90493 0.00000 0.00011 -0.00002 0.00009 1.90501 A11 1.93150 0.00000 -0.00004 0.00003 -0.00001 1.93149 A12 1.91892 0.00001 -0.00013 0.00008 -0.00005 1.91887 A13 1.90835 0.00000 -0.00005 0.00002 -0.00003 1.90831 A14 1.92589 -0.00001 0.00002 -0.00004 -0.00002 1.92586 A15 1.94263 -0.00002 0.00008 -0.00007 0.00001 1.94264 A16 1.97239 0.00000 -0.00001 0.00003 0.00002 1.97241 A17 1.85442 0.00001 -0.00013 0.00012 -0.00002 1.85440 A18 1.91992 0.00002 -0.00011 0.00010 -0.00001 1.91991 A19 1.89882 -0.00000 0.00005 -0.00007 -0.00002 1.89881 A20 1.87186 -0.00001 0.00014 -0.00013 0.00002 1.87188 A21 1.94715 0.00002 -0.00009 0.00011 0.00003 1.94717 A22 1.89202 -0.00001 -0.00004 0.00000 -0.00003 1.89199 A23 1.87698 -0.00001 0.00010 -0.00008 0.00003 1.87700 A24 1.89615 -0.00000 0.00003 0.00001 0.00004 1.89620 A25 1.94525 -0.00001 -0.00001 -0.00003 -0.00004 1.94521 A26 1.90527 0.00000 0.00000 -0.00002 -0.00002 1.90525 A27 2.14829 -0.00003 0.00018 -0.00012 0.00005 2.14835 A28 2.10596 0.00002 -0.00010 0.00007 -0.00003 2.10593 A29 2.02893 0.00001 -0.00008 0.00005 -0.00003 2.02890 A30 1.92640 -0.00000 0.00004 -0.00001 0.00003 1.92643 A31 1.93098 0.00000 0.00003 -0.00001 0.00002 1.93100 A32 1.91958 0.00001 -0.00003 0.00004 0.00001 1.91959 A33 1.89940 -0.00000 0.00000 -0.00002 -0.00001 1.89939 A34 1.89617 -0.00000 -0.00004 0.00001 -0.00003 1.89614 A35 1.89051 -0.00000 -0.00001 0.00000 -0.00001 1.89050 A36 1.98165 -0.00000 -0.00003 0.00001 -0.00001 1.98164 A37 2.10840 -0.00001 -0.00004 -0.00003 -0.00007 2.10833 A38 2.19273 0.00001 0.00007 0.00002 0.00009 2.19282 A39 2.08306 0.00000 -0.00001 0.00001 -0.00001 2.08305 A40 2.04174 0.00001 -0.00008 0.00005 -0.00003 2.04171 A41 2.15839 -0.00001 0.00009 -0.00005 0.00004 2.15843 A42 2.13463 -0.00001 0.00002 -0.00002 0.00000 2.13464 A43 2.05666 0.00000 -0.00000 0.00002 0.00002 2.05667 A44 2.09187 0.00000 -0.00002 0.00000 -0.00002 2.09185 A45 2.00023 -0.00000 -0.00006 0.00001 -0.00005 2.00018 A46 2.07754 -0.00000 -0.00002 0.00000 -0.00002 2.07752 A47 2.20541 0.00001 0.00008 -0.00001 0.00007 2.20548 A48 2.04874 -0.00000 -0.00000 -0.00001 -0.00001 2.04873 A49 2.11042 -0.00001 -0.00000 -0.00003 -0.00003 2.11039 A50 2.12403 0.00001 0.00001 0.00004 0.00004 2.12407 A51 2.06648 -0.00000 0.00004 -0.00002 0.00001 2.06649 A52 2.12112 -0.00000 0.00001 -0.00002 -0.00001 2.12111 A53 2.09559 0.00000 -0.00005 0.00004 -0.00001 2.09558 A54 1.92710 -0.00001 0.00003 -0.00001 0.00002 1.92712 A55 2.14398 0.00001 -0.00012 0.00007 -0.00004 2.14394 A56 2.21208 -0.00001 0.00009 -0.00007 0.00002 2.21211 A57 1.92296 -0.00001 0.00013 -0.00006 0.00007 1.92304 A58 2.10600 0.00001 -0.00015 0.00005 -0.00010 2.10590 A59 2.25421 0.00000 0.00002 0.00001 0.00003 2.25424 A60 2.06906 -0.00001 0.00007 -0.00004 0.00003 2.06910 A61 2.08492 -0.00000 -0.00000 -0.00001 -0.00002 2.08491 A62 2.12920 0.00001 -0.00007 0.00005 -0.00002 2.12918 A63 2.12516 0.00001 0.00007 -0.00000 0.00006 2.12522 A64 2.08597 0.00000 -0.00004 0.00002 -0.00002 2.08596 A65 2.07205 -0.00001 -0.00003 -0.00002 -0.00004 2.07201 A66 2.00194 -0.00002 0.00003 -0.00000 0.00002 2.00196 A67 2.12291 0.00001 0.00001 0.00001 0.00001 2.12292 A68 2.15833 0.00001 -0.00003 -0.00001 -0.00004 2.15829 A69 2.10986 0.00000 0.00000 0.00001 0.00001 2.10987 A70 2.10151 -0.00000 0.00007 -0.00000 0.00007 2.10158 A71 2.07180 -0.00000 -0.00007 -0.00000 -0.00008 2.07172 A72 2.11064 -0.00000 0.00005 -0.00001 0.00004 2.11069 A73 2.07390 0.00000 -0.00006 0.00004 -0.00002 2.07388 A74 2.09864 -0.00000 0.00001 -0.00003 -0.00002 2.09862 A75 2.09120 0.00001 -0.00002 0.00003 0.00001 2.09122 A76 2.09859 -0.00001 -0.00000 -0.00002 -0.00002 2.09857 A77 2.09338 -0.00001 0.00002 -0.00001 0.00001 2.09339 A78 2.09040 0.00001 -0.00004 0.00003 -0.00001 2.09039 A79 2.09983 -0.00000 0.00004 -0.00003 0.00001 2.09983 A80 2.09296 -0.00000 0.00000 0.00000 0.00000 2.09296 A81 2.09221 -0.00002 0.00003 -0.00004 -0.00001 2.09219 A82 2.09486 0.00001 -0.00003 0.00004 0.00001 2.09486 A83 2.09612 0.00000 0.00000 0.00001 0.00001 2.09613 A84 3.14159 -0.00001 -0.00041 0.00036 -0.00005 3.14155 A85 3.14120 0.00001 -0.00008 0.00023 0.00015 3.14135 D1 0.00685 -0.00000 -0.00006 0.00000 -0.00006 0.00679 D2 3.11969 -0.00000 -0.00002 0.00003 0.00001 3.11969 D3 -0.00435 0.00000 0.00009 0.00000 0.00010 -0.00426 D4 3.13325 0.00000 0.00031 0.00002 0.00033 3.13358 D5 -2.80536 -0.00000 0.00080 -0.00024 0.00057 -2.80480 D6 -0.72619 0.00001 0.00076 -0.00019 0.00057 -0.72562 D7 1.39648 -0.00000 0.00083 -0.00023 0.00059 1.39707 D8 3.11512 -0.00001 0.00033 -0.00015 0.00018 3.11530 D9 -0.00149 0.00000 -0.00022 0.00018 -0.00004 -0.00152 D10 -0.98007 -0.00000 -0.00026 0.00003 -0.00023 -0.98030 D11 1.10710 0.00000 -0.00030 0.00012 -0.00018 1.10692 D12 -3.11823 -0.00000 -0.00026 0.00005 -0.00021 -3.11844 D13 2.13062 -0.00001 0.00042 -0.00038 0.00003 2.13066 D14 -2.06539 -0.00001 0.00038 -0.00030 0.00008 -2.06531 D15 -0.00753 -0.00001 0.00042 -0.00036 0.00005 -0.00748 D16 -0.00337 -0.00001 0.00022 -0.00024 -0.00002 -0.00339 D17 -3.13861 0.00000 -0.00009 0.00004 -0.00005 -3.13866 D18 -3.11665 0.00000 -0.00040 0.00014 -0.00026 -3.11691 D19 0.03130 0.00001 -0.00071 0.00042 -0.00029 0.03101 D20 -0.00728 0.00000 0.00001 -0.00001 0.00000 -0.00728 D21 -3.11848 0.00000 -0.00003 -0.00003 -0.00006 -3.11855 D22 0.00388 0.00000 0.00007 0.00001 0.00008 0.00396 D23 -3.13440 -0.00000 -0.00011 -0.00001 -0.00012 -3.13452 D24 0.00596 0.00001 0.00016 -0.00007 0.00009 0.00605 D25 -3.14005 -0.00000 0.00008 -0.00009 -0.00001 -3.14006 D26 0.00651 0.00001 -0.00011 0.00018 0.00007 0.00658 D27 3.14144 -0.00000 0.00021 -0.00011 0.00010 3.14154 D28 -0.00792 -0.00001 -0.00003 -0.00007 -0.00010 -0.00802 D29 3.13819 -0.00000 0.00005 -0.00005 0.00000 3.13819 D30 -0.92487 -0.00000 0.00015 -0.00003 0.00012 -0.92475 D31 1.24577 0.00001 0.00005 0.00008 0.00013 1.24590 D32 -2.98935 0.00000 0.00013 0.00002 0.00015 -2.98920 D33 -2.99503 -0.00001 0.00004 -0.00001 0.00003 -2.99500 D34 -0.82439 0.00000 -0.00006 0.00010 0.00004 -0.82435 D35 1.22368 -0.00000 0.00002 0.00004 0.00006 1.22374 D36 1.17126 -0.00000 0.00014 -0.00002 0.00012 1.17137 D37 -2.94128 0.00001 0.00003 0.00009 0.00012 -2.94116 D38 -0.89322 0.00000 0.00012 0.00002 0.00014 -0.89308 D39 1.15726 0.00000 -0.00050 0.00012 -0.00039 1.15688 D40 -0.92746 -0.00000 -0.00042 0.00003 -0.00039 -0.92785 D41 -3.02743 0.00000 -0.00044 0.00007 -0.00037 -3.02780 D42 -3.07516 -0.00000 -0.00039 0.00006 -0.00033 -3.07549 D43 1.12330 -0.00000 -0.00031 -0.00002 -0.00033 1.12296 D44 -0.97667 0.00000 -0.00033 0.00002 -0.00031 -0.97698 D45 -0.96881 0.00000 -0.00053 0.00011 -0.00042 -0.96923 D46 -3.05353 -0.00000 -0.00045 0.00003 -0.00042 -3.05396 D47 1.12968 0.00000 -0.00047 0.00007 -0.00040 1.12928 D48 -3.09917 0.00000 -0.00049 0.00007 -0.00042 -3.09959 D49 0.04784 -0.00000 -0.00036 -0.00004 -0.00040 0.04744 D50 1.12378 0.00000 -0.00056 0.00013 -0.00044 1.12335 D51 -2.01239 0.00000 -0.00043 0.00002 -0.00041 -2.01280 D52 -0.98889 -0.00000 -0.00038 0.00004 -0.00034 -0.98922 D53 2.15813 -0.00000 -0.00025 -0.00007 -0.00031 2.15781 D54 1.12740 -0.00000 -0.00030 0.00008 -0.00022 1.12718 D55 -0.97595 0.00000 -0.00035 0.00012 -0.00023 -0.97619 D56 -3.06380 -0.00000 -0.00034 0.00010 -0.00024 -3.06404 D57 -1.07254 -0.00000 -0.00025 0.00001 -0.00024 -1.07279 D58 3.10729 -0.00000 -0.00030 0.00005 -0.00026 3.10703 D59 1.01944 -0.00000 -0.00029 0.00003 -0.00026 1.01918 D60 -3.11823 0.00000 -0.00039 0.00014 -0.00025 -3.11848 D61 1.06160 0.00001 -0.00044 0.00018 -0.00026 1.06134 D62 -1.02625 0.00000 -0.00043 0.00016 -0.00026 -1.02651 D63 1.93100 0.00001 0.00030 0.00006 0.00036 1.93136 D64 -1.24303 0.00001 0.00034 0.00009 0.00043 -1.24260 D65 -2.16919 -0.00000 0.00030 0.00008 0.00038 -2.16881 D66 0.93996 0.00000 0.00034 0.00010 0.00045 0.94041 D67 -0.10679 -0.00000 0.00038 -0.00002 0.00036 -0.10643 D68 3.00237 -0.00000 0.00042 0.00001 0.00043 3.00280 D69 -0.00092 0.00000 0.00002 -0.00003 -0.00001 -0.00092 D70 -3.14139 -0.00000 0.00009 -0.00008 0.00001 -3.14138 D71 3.13548 0.00000 -0.00010 0.00007 -0.00003 3.13545 D72 -0.00500 0.00000 -0.00003 0.00002 -0.00001 -0.00501 D73 3.14083 0.00000 -0.00008 0.00008 -0.00000 3.14083 D74 0.00755 0.00000 -0.00012 0.00010 -0.00002 0.00753 D75 0.00430 -0.00000 0.00004 -0.00002 0.00002 0.00432 D76 -3.12898 -0.00000 -0.00000 0.00000 -0.00000 -3.12898 D77 -3.13835 -0.00000 0.00008 -0.00006 0.00002 -3.13834 D78 0.00323 -0.00000 0.00009 -0.00007 0.00003 0.00326 D79 0.00215 0.00000 0.00001 -0.00001 0.00000 0.00215 D80 -3.13945 0.00000 0.00002 -0.00001 0.00001 -3.13944 D81 -0.00088 0.00000 -0.00003 0.00002 -0.00001 -0.00089 D82 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D83 3.13224 -0.00000 0.00001 -0.00000 0.00001 3.13225 D84 -0.00785 -0.00000 0.00004 -0.00002 0.00002 -0.00783 D85 0.00134 -0.00000 -0.00011 -0.00001 -0.00012 0.00122 D86 -3.13582 -0.00000 -0.00035 -0.00003 -0.00038 -3.13620 D87 3.13934 -0.00000 0.00008 0.00001 0.00009 3.13943 D88 0.00217 -0.00000 -0.00016 -0.00000 -0.00017 0.00201 D89 -3.05457 -0.00001 -0.00287 -0.00017 -0.00304 -3.05761 D90 0.08739 -0.00001 -0.00292 -0.00012 -0.00303 0.08436 D91 0.09076 -0.00001 -0.00307 -0.00019 -0.00326 0.08750 D92 -3.05046 -0.00001 -0.00311 -0.00014 -0.00325 -3.05372 D93 -3.14150 0.00000 -0.00002 0.00002 -0.00001 -3.14150 D94 0.00165 -0.00000 0.00000 0.00000 0.00000 0.00165 D95 0.00010 0.00000 -0.00003 0.00002 -0.00001 0.00009 D96 -3.13994 -0.00000 -0.00001 0.00001 -0.00000 -3.13995 D97 3.14091 -0.00000 0.00003 -0.00002 0.00001 3.14092 D98 -0.00225 -0.00000 0.00001 -0.00001 0.00000 -0.00225 D99 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D100 3.13786 0.00000 -0.00002 0.00001 -0.00001 3.13785 D101 -3.13712 -0.00000 -0.00021 0.00004 -0.00018 -3.13729 D102 0.01096 -0.00000 -0.00044 0.00004 -0.00040 0.01056 D103 0.00411 -0.00000 -0.00017 -0.00002 -0.00018 0.00393 D104 -3.13100 -0.00000 -0.00040 -0.00001 -0.00041 -3.13141 D105 3.13801 -0.00000 0.00017 -0.00003 0.00014 3.13815 D106 -0.00170 -0.00000 0.00015 -0.00003 0.00011 -0.00158 D107 -0.00322 0.00000 0.00013 0.00002 0.00014 -0.00308 D108 3.14026 0.00000 0.00010 0.00002 0.00012 3.14037 D109 -0.00219 0.00000 0.00008 0.00001 0.00010 -0.00209 D110 -3.14062 -0.00000 -0.00001 -0.00001 -0.00002 -3.14064 D111 3.13302 0.00000 0.00031 0.00001 0.00032 3.13334 D112 -0.00541 0.00000 0.00022 -0.00001 0.00021 -0.00520 D113 0.00043 -0.00000 -0.00001 -0.00001 -0.00002 0.00041 D114 -3.13994 -0.00000 -0.00005 -0.00000 -0.00005 -3.13999 D115 3.14011 -0.00000 0.00002 -0.00001 0.00001 3.14012 D116 -0.00026 -0.00000 -0.00003 0.00000 -0.00003 -0.00029 D117 -0.00067 -0.00000 0.00004 -0.00001 0.00003 -0.00064 D118 -3.14106 -0.00000 0.00001 -0.00003 -0.00002 -3.14108 D119 3.13777 0.00000 0.00013 0.00001 0.00014 3.13791 D120 -0.00262 0.00000 0.00010 -0.00001 0.00009 -0.00253 D121 0.00155 0.00000 -0.00008 0.00001 -0.00007 0.00148 D122 -3.14125 0.00000 -0.00004 0.00003 -0.00002 -3.14127 D123 -3.14126 -0.00000 -0.00003 -0.00000 -0.00003 -3.14130 D124 -0.00087 0.00000 0.00000 0.00001 0.00002 -0.00086 Item Value Threshold Converged? Maximum Force 0.000047 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.011138 0.000006 NO RMS Displacement 0.001709 0.000004 NO Predicted change in Energy=-8.283964D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752227 -1.706229 2.573023 2 9 0 -3.571275 -1.132327 1.736891 3 9 0 -7.008954 -1.120596 -1.437099 4 8 0 -0.871594 0.279054 -1.260373 5 7 0 -2.127844 2.043941 0.716244 6 7 0 1.549018 -1.019225 0.236436 7 7 0 -1.819025 2.738080 -0.401360 8 7 0 -3.477046 3.768778 0.725840 9 7 0 8.652120 0.948399 -1.670051 10 6 0 -1.560631 -0.213001 -0.137976 11 6 0 -0.887725 -1.563499 0.266570 12 6 0 -1.437420 0.805738 1.020037 13 6 0 -3.037466 -0.461810 -0.475032 14 6 0 -0.806985 -2.523321 -0.923670 15 6 0 0.477605 -1.381762 0.875288 16 6 0 -3.969520 -0.905020 0.464884 17 6 0 -3.517167 -0.254978 -1.770847 18 6 0 2.651881 -0.968535 1.060363 19 6 0 -5.304544 -1.133590 0.173888 20 6 0 -4.848510 -0.470603 -2.114382 21 6 0 -3.117061 2.670215 1.372246 22 6 0 2.405058 -1.309805 2.367945 23 6 0 -5.721295 -0.906850 -1.129566 24 6 0 3.947485 -0.565583 0.494297 25 6 0 -2.658439 3.760357 -0.352143 26 6 0 5.126302 -0.589556 1.256014 27 6 0 4.016848 -0.143896 -0.842262 28 6 0 6.336461 -0.201137 0.705641 29 6 0 5.221931 0.246205 -1.404558 30 6 0 6.391506 0.220614 -0.631619 31 6 0 7.637439 0.621616 -1.204008 32 1 0 -1.528812 -2.007101 1.034257 33 1 0 -0.379297 1.030191 1.176858 34 1 0 -1.860338 0.411942 1.944011 35 1 0 -0.153625 -2.115896 -1.696572 36 1 0 -1.798599 -2.690137 -1.351983 37 1 0 -0.406078 -3.487285 -0.599714 38 1 0 -1.069585 1.234057 -1.323529 39 1 0 -2.812482 0.077863 -2.524432 40 1 0 -5.990446 -1.475980 0.939495 41 1 0 -5.207178 -0.306608 -3.124268 42 1 0 -3.531094 2.300690 2.300083 43 1 0 3.088287 -1.345785 3.204461 44 1 0 -2.671016 4.521486 -1.120348 45 1 0 5.105905 -0.919737 2.289197 46 1 0 3.107687 -0.125796 -1.432472 47 1 0 7.241171 -0.224632 1.303615 48 1 0 5.263714 0.571870 -2.438543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440850 0.000000 3 F 8.755568 4.678888 0.000000 4 O 4.612273 4.273624 6.297415 0.000000 5 N 5.079981 3.635092 6.202936 2.932576 0.000000 6 N 2.562515 5.336812 8.720659 3.128151 4.809627 7 N 5.933815 4.756316 6.549618 2.771703 1.351383 8 N 7.160624 5.005191 6.407703 4.786606 2.189863 9 N 9.351953 12.858774 15.798869 9.555992 11.095145 10 C 3.863749 2.898788 5.674123 1.405940 2.478953 11 C 2.833644 3.090176 6.369309 2.393076 3.841057 12 C 3.676451 2.970406 6.386726 2.407867 1.449870 13 C 5.020059 2.372161 4.139117 2.420050 2.919818 14 C 3.914798 4.081023 6.379316 2.823269 5.029300 15 C 1.750142 4.147048 7.839892 3.023193 4.306866 16 C 5.232693 1.352136 3.591959 3.738407 3.485875 17 C 6.261235 3.616199 3.612929 2.746786 3.660720 18 C 2.537916 6.261964 9.979588 4.399679 5.660318 19 C 6.539743 2.333925 2.345306 4.868646 4.525735 20 C 7.407212 4.111145 2.355572 4.136083 4.662338 21 C 5.963767 3.846895 6.116331 4.206003 1.342054 22 C 1.712033 6.012177 10.155677 5.140584 5.875621 23 C 7.500310 3.590265 1.341018 4.994305 5.002706 24 C 3.978925 7.641793 11.139205 5.197673 6.615776 25 C 7.076213 5.397749 6.627806 4.017110 2.090231 26 C 4.702553 8.727754 12.441837 6.562122 7.736233 27 C 4.976224 8.075187 11.084949 4.924487 6.706177 28 C 6.077506 10.004690 13.547577 7.486778 8.756994 29 C 6.293758 9.438725 12.307061 6.095319 7.858043 30 C 6.766382 10.329439 13.491478 7.290499 8.815928 31 C 8.190907 11.720088 14.751490 8.516112 10.053413 32 H 2.767935 2.330361 6.076632 3.305112 4.107422 33 H 3.273777 3.896003 7.443857 2.597433 2.072986 34 H 3.421666 2.314081 6.347348 3.356092 2.059707 35 H 4.383815 4.943319 6.932062 2.538017 5.198409 36 H 4.783352 3.887196 5.442288 3.111885 5.176626 37 H 3.818389 4.585196 7.064022 3.852075 5.940596 38 H 5.210316 4.606994 6.390101 0.977353 2.436492 39 H 6.471025 4.494352 4.497664 2.324945 3.851775 40 H 6.941546 2.570277 2.609953 5.841421 5.230619 41 H 8.362569 5.195080 2.599137 4.755460 5.454989 42 H 5.871689 3.479138 6.145505 4.882294 2.131567 43 H 2.446592 6.822690 11.115263 6.185103 6.699962 44 H 8.008995 6.398428 7.123982 4.610397 3.131506 45 H 4.433242 8.697338 12.676570 7.054576 7.974001 46 H 4.908151 7.460999 10.165436 4.003523 6.060984 47 H 6.775907 10.859127 14.538925 8.523186 9.657633 48 H 7.117516 9.919454 12.429228 6.254265 8.170361 6 7 8 9 10 6 N 0.000000 7 N 5.086044 0.000000 8 N 6.958866 2.254318 0.000000 9 N 7.613166 10.698477 12.681147 0.000000 10 C 3.234208 2.974057 4.502598 10.392131 0.000000 11 C 2.496970 4.451632 5.945476 10.053297 1.562147 12 C 3.586549 2.428979 3.609187 10.442976 1.547257 13 C 4.674691 3.424809 4.419638 11.834830 1.535107 14 C 3.026368 5.383249 7.031402 10.103692 2.553992 15 C 1.299035 4.886454 6.495357 8.873055 2.558733 16 C 5.524445 4.318238 4.706912 12.934408 2.577804 17 C 5.502681 3.703725 4.735575 12.229057 2.548738 18 C 1.377582 5.988709 7.753567 6.865323 4.444335 19 C 6.854802 5.241143 5.260953 14.231067 3.868026 20 C 6.837814 4.733695 5.283950 13.582268 3.844826 21 C 6.055933 2.198905 1.324489 12.277371 3.607794 22 C 2.315290 6.472812 7.942774 7.773718 4.817604 23 C 7.398381 5.389202 5.508238 14.502728 4.333105 24 C 2.454573 6.705895 8.600230 5.395381 5.555487 25 C 6.394805 1.323665 1.353601 11.729140 4.127786 26 C 3.744478 7.877666 9.658869 4.833069 6.841059 27 C 2.831956 6.523619 8.598047 4.833641 5.622195 28 C 4.879449 8.739359 10.586102 3.511071 7.942033 29 C 4.217163 7.535974 9.623893 3.511376 6.915074 30 C 5.073501 8.590895 10.574520 2.591985 7.979236 31 C 6.468083 9.723599 11.711563 1.163427 9.297177 32 H 3.329482 4.966081 6.103403 10.940733 2.143347 33 H 2.966968 2.735045 4.159246 9.469851 2.160987 34 H 4.072808 3.303542 3.919953 11.129286 2.194321 35 H 2.799679 5.292656 7.179317 9.323720 2.833708 36 H 4.064673 5.510866 6.989429 11.070576 2.768871 37 H 3.257740 6.386778 7.989893 10.142577 3.502447 38 H 3.790495 1.916805 4.052233 9.732072 1.934073 39 H 5.277185 3.545581 4.962738 11.529306 2.710517 40 H 7.585937 6.079222 5.819821 15.069574 4.730678 41 H 7.579469 5.306970 5.867322 13.991781 4.714235 42 H 6.409993 3.228047 2.153241 12.884928 4.018145 43 H 3.359340 7.332231 8.683658 7.744700 5.836740 44 H 7.095705 2.103181 2.150502 11.886233 4.961186 45 H 4.107939 8.280904 9.904206 5.633935 7.129751 46 H 2.452126 5.791154 7.948882 5.652528 4.845258 47 H 5.845584 9.683582 11.452569 3.494205 8.919084 48 H 4.846242 7.681651 9.830280 3.494803 7.244330 11 12 13 14 15 11 C 0.000000 12 C 2.546205 0.000000 13 C 2.526871 2.530229 0.000000 14 C 1.531160 3.906159 3.070203 0.000000 15 C 1.505886 2.910915 3.876261 2.487887 0.000000 16 C 3.157591 3.105868 1.395923 3.814264 4.491396 17 C 3.574530 3.638613 1.397151 3.634305 4.922386 18 C 3.675990 4.457809 5.914633 4.279895 2.220920 19 C 4.438660 4.408130 2.451944 4.833634 5.829820 20 C 4.748807 4.805118 2.442831 4.686722 6.175422 21 C 4.910885 2.534072 3.637080 6.130293 5.439403 22 C 3.914404 4.588792 6.198603 4.756529 2.438909 23 C 5.073833 5.089728 2.798109 5.177433 6.532331 24 C 4.942363 5.581588 7.052653 5.333700 3.584881 25 C 5.644614 3.479014 4.240926 6.575647 6.146767 26 C 6.172203 6.714535 8.346254 6.610172 4.731060 27 C 5.224904 5.841148 7.071017 5.379374 4.124140 28 C 7.364623 7.845117 9.451584 7.686092 5.979034 29 C 6.587533 7.109057 8.341639 6.652019 5.509683 30 C 7.548312 8.022620 9.454933 7.709264 6.309723 31 C 8.922766 9.345231 10.754479 9.015404 7.720117 32 H 1.094128 2.814360 2.634752 2.149649 2.107612 33 H 2.795415 1.092976 3.467084 4.150009 2.577352 34 H 2.768059 1.089799 2.828576 4.236616 3.134569 35 H 2.167481 4.190947 3.541850 1.090987 2.748067 36 H 2.172262 4.240056 2.696160 1.092968 3.442919 37 H 2.164114 4.702904 4.011639 1.093115 2.718411 38 H 3.223012 2.410614 2.732850 3.787708 3.751147 39 H 3.766756 3.870899 2.131175 3.653849 4.951088 40 H 5.147644 5.093404 3.427756 5.606832 6.469056 41 H 5.633403 5.711712 3.427855 5.396123 7.033432 42 H 5.104363 2.873477 3.946686 6.409714 5.626736 43 H 4.948462 5.466515 7.200343 5.796655 3.498857 44 H 6.490817 4.462039 5.038249 7.289896 6.981741 45 H 6.358384 6.884993 8.611919 6.917822 4.861457 46 H 4.573517 5.247910 6.228363 4.618622 3.717599 47 H 8.303432 8.744142 10.434090 8.661270 6.875190 48 H 7.051074 7.544645 8.592640 6.980575 6.140439 16 17 18 19 20 16 C 0.000000 17 C 2.371850 0.000000 18 C 6.648427 6.825106 0.000000 19 C 1.385357 2.783643 8.007359 0.000000 20 C 2.759339 1.391756 8.159829 2.425633 0.000000 21 C 3.785802 4.312294 6.827772 4.548635 5.001923 22 C 6.664888 7.301713 1.373738 8.017662 8.567949 23 C 2.368753 2.386285 8.655038 1.387114 1.386335 24 C 7.924333 7.806945 1.470167 9.274985 9.175171 25 C 4.914489 4.344313 7.249627 5.588318 5.079658 26 C 9.135611 9.164246 2.510909 10.500930 10.529511 27 C 8.128347 7.591838 2.482569 9.428702 8.962121 28 C 10.332795 10.160210 3.780325 11.690390 11.538142 29 C 9.450021 8.761118 3.762524 10.733220 10.120842 30 C 10.479515 9.985281 4.273368 11.801708 11.358448 31 C 11.825282 11.203346 5.701907 13.132946 12.566648 32 H 2.737851 3.859029 4.307841 3.969813 4.826505 33 H 4.140247 4.492978 3.632702 5.472290 5.749653 34 H 2.893243 4.121897 4.800695 4.169480 5.116504 35 H 4.549634 3.844730 4.097316 5.567361 4.992344 36 H 3.346721 3.009804 5.346972 4.128289 3.848316 37 H 4.527646 4.636619 4.295472 5.489381 5.579407 38 H 4.022895 2.899651 4.937982 5.077685 4.220377 39 H 3.352731 1.084091 6.618532 3.867677 2.148108 40 H 2.152996 3.867028 8.658056 1.083442 3.411885 41 H 3.843424 2.165768 8.928276 3.401648 1.084162 42 H 3.719777 4.806673 7.103093 4.411361 5.376165 43 H 7.583680 8.341198 2.220343 8.925751 9.594206 44 H 5.800520 4.894254 7.951671 6.371059 5.536293 45 H 9.256980 9.554226 2.744931 10.625334 10.894200 46 H 7.368447 6.634748 2.670618 8.623322 7.992807 47 H 11.262593 11.189061 4.655550 12.629231 12.565970 48 H 9.791001 8.844963 4.629996 11.019141 10.170983 21 22 23 24 25 21 C 0.000000 22 C 6.879373 0.000000 23 C 5.082961 8.856216 0.000000 24 C 7.819782 2.538407 9.810133 0.000000 25 C 2.090995 7.664490 5.636337 7.941565 0.000000 26 C 8.865250 3.026602 11.111347 1.403709 9.061463 27 C 7.982226 3.776591 9.772210 1.403218 7.748733 28 C 9.902429 4.410026 12.217016 2.425838 9.885371 29 C 9.117305 4.958601 11.007241 2.426697 8.692357 30 C 10.021421 5.218366 12.175347 2.803397 9.721594 31 C 11.246916 6.623220 13.446097 4.231954 10.797336 32 H 4.951168 4.211921 4.844543 5.688529 6.038355 33 H 3.197375 3.827127 6.132590 4.661913 3.871193 34 H 2.646897 4.619278 5.108138 6.065314 4.137773 35 H 6.411432 4.870004 5.725577 4.901274 6.527781 36 H 6.155741 5.780477 4.314757 6.398435 6.583911 37 H 7.010911 4.631513 5.932193 5.355998 7.593598 38 H 3.677215 5.671980 5.124403 5.631535 3.138509 39 H 4.690113 7.285855 3.372907 7.431278 4.278239 40 H 5.063057 8.517779 2.162721 9.989469 6.339544 41 H 5.783486 9.440177 2.145563 9.847281 5.542649 42 H 1.081135 6.948250 5.181484 8.210087 3.150628 43 H 7.615223 1.080674 9.827777 2.948208 8.470359 44 H 3.136747 8.481666 6.226645 8.502347 1.081487 45 H 9.019186 2.730005 11.354134 2.165417 9.442721 46 H 7.377778 4.042121 8.868637 2.147350 7.036867 47 H 10.755363 5.069358 13.206488 3.408755 10.799257 48 H 9.442592 5.900419 11.161113 3.409957 8.790905 26 27 28 29 30 26 C 0.000000 27 C 2.415008 0.000000 28 C 1.385014 2.789244 0.000000 29 C 2.790391 1.385850 2.428009 0.000000 30 C 2.412525 2.411688 1.403270 1.402140 0.000000 31 C 3.718125 3.718271 2.452799 2.452719 1.428558 32 H 6.808021 6.143875 8.076633 7.523146 8.394599 33 H 5.739466 4.978094 6.843948 6.217081 7.054770 34 H 7.091508 6.527909 8.312457 7.835746 8.646584 35 H 6.238999 4.691639 7.180400 5.878894 7.030800 36 H 7.692097 6.368877 8.752608 7.610041 8.721768 37 H 6.515198 5.549717 7.613446 6.801559 7.743171 38 H 6.954756 5.291709 7.811967 6.369113 7.561329 39 H 8.818249 7.036947 9.706408 8.113830 9.397687 40 H 11.156524 10.251587 12.394859 11.583518 12.596014 41 H 11.227099 9.503510 12.162850 10.584391 11.875216 42 H 9.186627 8.533567 10.303884 9.724234 10.553653 43 H 2.919218 4.322352 4.254992 5.322586 5.299092 44 H 9.621227 8.159084 10.333056 8.980947 10.043190 45 H 1.084852 3.404998 2.130330 3.875140 3.388855 46 H 3.393794 1.084090 3.873265 2.146903 3.397769 47 H 2.146650 3.873960 1.084724 3.410750 2.159932 48 H 3.875248 2.148280 3.410897 1.084864 2.158766 31 32 33 34 35 31 C 0.000000 32 H 9.794903 0.000000 33 H 8.372784 3.250671 0.000000 34 H 10.008084 2.605635 1.778830 0.000000 35 H 8.272682 3.059477 4.266777 4.749387 0.000000 36 H 10.001421 2.496690 4.717022 4.526619 1.776073 37 H 9.052425 2.474133 4.854330 4.877436 1.774130 38 H 8.729355 4.034247 2.601921 3.460922 3.492896 39 H 10.547038 4.319624 4.530658 4.580957 3.545060 40 H 13.953987 4.494135 6.149977 4.650924 6.436366 41 H 13.020491 5.806495 6.602662 6.115971 5.554299 42 H 11.825146 4.916148 3.579054 2.546680 6.847392 43 H 6.633253 5.144388 4.666967 5.400670 5.926483 44 H 11.021807 6.969175 4.766369 5.189975 7.122087 45 H 4.581148 6.839349 5.926800 7.100779 6.706699 46 H 4.596680 5.578636 4.505993 6.030844 3.829674 47 H 2.676068 8.953343 7.724130 9.146191 8.201282 48 H 2.676027 8.052939 6.717496 8.365672 6.092796 36 37 38 39 40 36 H 0.000000 37 H 1.772137 0.000000 38 H 3.991437 4.822366 0.000000 39 H 3.172447 4.712281 2.411771 0.000000 40 H 4.929160 6.131857 6.056438 4.951027 0.000000 41 H 4.521130 6.288135 4.768226 2.498438 4.300594 42 H 6.422420 7.188547 4.508580 5.360345 4.707743 43 H 6.815433 5.591813 6.666797 8.346620 9.357907 44 H 7.267893 8.339149 3.662384 4.662322 7.157594 45 H 8.004042 6.732018 7.471767 9.320251 11.191966 46 H 5.536603 4.933523 4.394391 6.023475 9.498697 47 H 9.739013 8.529244 8.837326 10.762034 13.295644 48 H 7.854780 7.211420 6.464706 8.091746 11.927319 41 42 43 44 45 41 H 0.000000 42 H 6.247467 0.000000 43 H 10.485583 7.611234 0.000000 44 H 5.810189 4.167855 9.289694 0.000000 45 H 11.663671 9.217864 2.256104 10.085257 0.000000 46 H 8.487158 7.993323 4.794779 7.422133 4.298144 47 H 13.212656 11.109091 4.702834 11.254008 2.452327 48 H 10.530029 10.138641 6.344555 8.960862 4.959972 46 47 48 46 H 0.000000 47 H 4.957987 0.000000 48 H 2.479388 4.306797 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738156 0.0624092 0.0594936 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5002012713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000027 -0.000133 -0.000002 Rot= 1.000000 -0.000062 -0.000006 0.000004 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3537 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2405 720. Error on total polarization charges = 0.01053 SCF Done: E(RAPF) = -1794.20956924 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000029779 0.000007618 -0.000077796 2 9 -0.000003363 0.000008720 -0.000015015 3 9 -0.000034082 -0.000002775 -0.000003362 4 8 0.000025445 0.000000817 -0.000025634 5 7 -0.000009820 0.000029199 0.000091338 6 7 0.000033897 0.000004936 0.000015490 7 7 0.000001060 0.000023233 -0.000017390 8 7 0.000049297 -0.000023907 -0.000029916 9 7 -0.000038320 -0.000008827 0.000017626 10 6 -0.000010435 -0.000058219 0.000057534 11 6 -0.000004226 0.000030212 -0.000018622 12 6 -0.000010694 -0.000011656 -0.000039473 13 6 -0.000010174 0.000019396 -0.000086403 14 6 -0.000003300 -0.000009073 -0.000013051 15 6 -0.000001281 -0.000014693 0.000077576 16 6 -0.000003076 -0.000020255 0.000070185 17 6 0.000029309 0.000010891 0.000035246 18 6 -0.000040425 0.000005975 -0.000023872 19 6 -0.000013251 0.000003150 -0.000012971 20 6 -0.000050958 -0.000012099 0.000008159 21 6 -0.000002561 -0.000056169 -0.000010837 22 6 0.000029841 -0.000010767 0.000024381 23 6 0.000068836 0.000017390 -0.000008900 24 6 0.000015717 -0.000003776 -0.000005008 25 6 -0.000033549 0.000033937 0.000003541 26 6 0.000016185 0.000015265 -0.000023324 27 6 -0.000008508 -0.000004988 -0.000002611 28 6 -0.000044016 -0.000011555 -0.000000060 29 6 0.000012286 -0.000004226 0.000027244 30 6 -0.000002013 0.000003402 -0.000006733 31 6 0.000050589 0.000017797 -0.000031500 32 1 0.000016394 -0.000016550 0.000006277 33 1 0.000001392 -0.000000210 -0.000002765 34 1 -0.000005320 -0.000005207 0.000013520 35 1 -0.000004558 0.000004120 0.000003356 36 1 -0.000004284 0.000002843 -0.000005934 37 1 -0.000001768 -0.000001879 -0.000007108 38 1 0.000000318 0.000024011 -0.000004714 39 1 0.000003193 0.000001232 0.000002309 40 1 0.000004203 -0.000003088 0.000002353 41 1 0.000002260 0.000005263 0.000002814 42 1 -0.000001549 0.000010101 0.000017289 43 1 0.000006126 -0.000007334 -0.000007314 44 1 -0.000000156 0.000005806 0.000003709 45 1 0.000000392 -0.000004983 0.000010890 46 1 0.000000734 0.000003271 -0.000003990 47 1 0.000006526 -0.000001336 0.000001467 48 1 -0.000002534 0.000004987 -0.000008003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091338 RMS 0.000024669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063696 RMS 0.000011920 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -8.91D-08 DEPred=-8.28D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 6.78D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00070 0.00283 0.00348 0.00417 0.00736 Eigenvalues --- 0.00776 0.00979 0.01279 0.01498 0.01630 Eigenvalues --- 0.01760 0.01791 0.01885 0.02006 0.02049 Eigenvalues --- 0.02062 0.02125 0.02131 0.02158 0.02168 Eigenvalues --- 0.02171 0.02172 0.02184 0.02203 0.02206 Eigenvalues --- 0.02228 0.02236 0.02261 0.02269 0.02277 Eigenvalues --- 0.02407 0.02502 0.02537 0.02909 0.03284 Eigenvalues --- 0.03844 0.04508 0.04836 0.05038 0.05338 Eigenvalues --- 0.05535 0.05603 0.05683 0.05801 0.05944 Eigenvalues --- 0.06642 0.07914 0.08454 0.09346 0.12821 Eigenvalues --- 0.14695 0.15933 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16010 Eigenvalues --- 0.16057 0.16069 0.16128 0.16301 0.17123 Eigenvalues --- 0.17483 0.18877 0.19531 0.21984 0.22338 Eigenvalues --- 0.22651 0.23339 0.23581 0.23903 0.24222 Eigenvalues --- 0.24410 0.24605 0.24799 0.24989 0.25001 Eigenvalues --- 0.25075 0.25228 0.25537 0.25809 0.26215 Eigenvalues --- 0.26888 0.27862 0.28893 0.29336 0.30896 Eigenvalues --- 0.31643 0.32044 0.33374 0.34270 0.34440 Eigenvalues --- 0.34473 0.34508 0.34566 0.34801 0.35227 Eigenvalues --- 0.35392 0.35400 0.35469 0.35487 0.35527 Eigenvalues --- 0.35603 0.35608 0.35864 0.35947 0.36077 Eigenvalues --- 0.37107 0.40222 0.41292 0.41585 0.42320 Eigenvalues --- 0.42858 0.43437 0.45105 0.45796 0.46269 Eigenvalues --- 0.46635 0.46934 0.47457 0.47487 0.47544 Eigenvalues --- 0.48094 0.48357 0.49416 0.50573 0.52257 Eigenvalues --- 0.53040 0.55262 0.56373 0.59449 0.61517 Eigenvalues --- 0.64744 0.71955 1.28048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.22289432D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.51741 -1.57628 0.31900 -0.26013 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00282082 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000606 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30729 -0.00006 0.00020 -0.00017 0.00003 3.30732 R2 3.23527 0.00002 -0.00010 0.00003 -0.00007 3.23520 R3 2.55517 -0.00002 0.00005 -0.00004 0.00000 2.55517 R4 2.53416 0.00003 -0.00001 0.00006 0.00005 2.53421 R5 2.65684 0.00005 -0.00011 0.00009 -0.00002 2.65682 R6 1.84693 0.00002 -0.00002 0.00002 -0.00000 1.84693 R7 2.55374 0.00005 -0.00007 0.00006 -0.00000 2.55374 R8 2.73986 0.00002 0.00002 0.00001 0.00003 2.73989 R9 2.53611 -0.00003 0.00000 -0.00004 -0.00004 2.53608 R10 2.45482 0.00001 -0.00006 0.00003 -0.00002 2.45480 R11 2.60325 -0.00003 0.00009 -0.00005 0.00005 2.60330 R12 2.50136 0.00000 -0.00003 0.00001 -0.00001 2.50135 R13 2.50292 0.00001 0.00001 0.00002 0.00003 2.50295 R14 2.55793 -0.00003 0.00006 -0.00004 0.00002 2.55795 R15 2.19856 -0.00004 0.00001 -0.00002 -0.00000 2.19855 R16 2.95203 -0.00000 -0.00004 -0.00004 -0.00007 2.95196 R17 2.92389 0.00000 -0.00000 -0.00002 -0.00003 2.92386 R18 2.90093 0.00000 -0.00003 0.00000 -0.00003 2.90091 R19 2.89347 0.00001 -0.00003 0.00002 -0.00002 2.89346 R20 2.84571 0.00001 -0.00004 0.00002 -0.00002 2.84569 R21 2.06760 0.00000 0.00000 0.00001 0.00001 2.06761 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05942 0.00001 -0.00000 0.00002 0.00001 2.05944 R24 2.63791 0.00003 -0.00010 0.00006 -0.00004 2.63788 R25 2.64023 -0.00003 0.00007 -0.00006 0.00001 2.64024 R26 2.06167 -0.00001 0.00001 -0.00001 0.00001 2.06167 R27 2.06541 0.00000 0.00001 0.00001 0.00002 2.06543 R28 2.06569 0.00000 0.00001 -0.00000 0.00001 2.06570 R29 2.61794 -0.00000 0.00006 -0.00000 0.00005 2.61800 R30 2.63004 0.00002 -0.00005 0.00004 -0.00001 2.63002 R31 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59599 0.00001 -0.00002 0.00002 0.00001 2.59599 R33 2.77821 0.00001 -0.00004 0.00002 -0.00002 2.77819 R34 2.62126 -0.00000 -0.00006 0.00000 -0.00006 2.62121 R35 2.04741 -0.00000 -0.00001 -0.00000 -0.00001 2.04740 R36 2.61979 -0.00003 0.00007 -0.00005 0.00002 2.61981 R37 2.04877 -0.00000 -0.00000 -0.00001 -0.00001 2.04876 R38 2.04305 0.00001 -0.00000 0.00001 0.00000 2.04305 R39 2.04218 -0.00000 -0.00001 -0.00000 -0.00002 2.04216 R40 2.65262 -0.00001 0.00002 -0.00000 0.00002 2.65264 R41 2.65170 -0.00000 -0.00002 -0.00001 -0.00003 2.65167 R42 2.04371 0.00001 -0.00001 0.00001 0.00000 2.04372 R43 2.61730 -0.00002 0.00004 -0.00003 0.00001 2.61731 R44 2.05007 0.00001 -0.00001 0.00002 0.00001 2.05008 R45 2.61888 0.00000 0.00001 0.00001 0.00002 2.61889 R46 2.04863 0.00000 0.00001 0.00000 0.00001 2.04864 R47 2.65180 0.00000 -0.00004 0.00000 -0.00003 2.65176 R48 2.04983 0.00001 -0.00002 0.00001 -0.00001 2.04983 R49 2.64966 -0.00001 0.00000 -0.00001 -0.00001 2.64965 R50 2.05010 0.00001 -0.00002 0.00001 -0.00001 2.05008 R51 2.69958 0.00002 0.00000 0.00002 0.00002 2.69960 A1 1.56316 0.00001 -0.00005 0.00004 -0.00001 1.56314 A2 1.86950 0.00001 0.00012 -0.00000 0.00011 1.86962 A3 2.09801 0.00000 -0.00003 -0.00002 -0.00005 2.09796 A4 1.91027 -0.00001 0.00000 -0.00000 -0.00000 1.91027 A5 2.27458 0.00001 0.00004 0.00002 0.00005 2.27463 A6 1.95674 0.00001 0.00004 -0.00002 0.00002 1.95676 A7 1.79366 0.00001 -0.00000 0.00001 0.00001 1.79368 A8 1.79173 0.00004 -0.00008 0.00006 -0.00002 1.79171 A9 1.87360 -0.00001 0.00006 -0.00002 0.00004 1.87364 A10 1.90501 0.00000 0.00015 -0.00008 0.00007 1.90508 A11 1.93149 0.00001 -0.00001 -0.00003 -0.00004 1.93145 A12 1.91887 0.00002 -0.00010 0.00010 -0.00000 1.91887 A13 1.90831 0.00001 -0.00006 0.00008 0.00002 1.90833 A14 1.92586 -0.00002 -0.00003 -0.00005 -0.00008 1.92579 A15 1.94264 -0.00002 0.00003 -0.00004 -0.00001 1.94263 A16 1.97241 0.00000 0.00002 0.00004 0.00007 1.97247 A17 1.85440 0.00002 -0.00005 0.00009 0.00004 1.85444 A18 1.91991 0.00002 -0.00004 0.00005 0.00001 1.91992 A19 1.89881 -0.00000 -0.00001 -0.00005 -0.00007 1.89874 A20 1.87188 -0.00002 0.00005 -0.00010 -0.00005 1.87183 A21 1.94717 0.00002 0.00002 -0.00002 0.00000 1.94718 A22 1.89199 -0.00000 -0.00005 -0.00001 -0.00006 1.89192 A23 1.87700 -0.00001 0.00005 -0.00001 0.00005 1.87705 A24 1.89620 -0.00000 0.00007 0.00000 0.00007 1.89627 A25 1.94521 -0.00001 -0.00007 0.00002 -0.00004 1.94517 A26 1.90525 0.00000 -0.00003 0.00001 -0.00002 1.90523 A27 2.14835 -0.00003 0.00011 -0.00008 0.00003 2.14837 A28 2.10593 0.00002 -0.00005 0.00004 -0.00002 2.10591 A29 2.02890 0.00001 -0.00005 0.00005 -0.00001 2.02889 A30 1.92643 -0.00001 0.00005 -0.00001 0.00004 1.92647 A31 1.93100 -0.00000 0.00003 -0.00002 0.00001 1.93100 A32 1.91959 0.00001 0.00000 0.00002 0.00002 1.91961 A33 1.89939 0.00000 -0.00002 -0.00001 -0.00003 1.89936 A34 1.89614 0.00000 -0.00005 0.00002 -0.00003 1.89611 A35 1.89050 -0.00000 -0.00002 0.00000 -0.00001 1.89049 A36 1.98164 -0.00000 -0.00002 0.00002 -0.00001 1.98163 A37 2.10833 -0.00001 -0.00011 -0.00002 -0.00013 2.10819 A38 2.19282 0.00001 0.00013 0.00001 0.00014 2.19296 A39 2.08305 0.00001 -0.00001 0.00002 0.00001 2.08306 A40 2.04171 0.00001 -0.00006 0.00003 -0.00002 2.04168 A41 2.15843 -0.00002 0.00007 -0.00005 0.00002 2.15844 A42 2.13464 -0.00001 0.00001 -0.00001 -0.00000 2.13463 A43 2.05667 -0.00000 0.00002 0.00000 0.00003 2.05670 A44 2.09185 0.00001 -0.00003 0.00001 -0.00002 2.09183 A45 2.00018 0.00000 -0.00009 0.00002 -0.00006 2.00012 A46 2.07752 -0.00000 -0.00003 -0.00000 -0.00004 2.07749 A47 2.20548 -0.00000 0.00012 -0.00002 0.00010 2.20558 A48 2.04873 -0.00000 -0.00002 -0.00000 -0.00002 2.04871 A49 2.11039 -0.00000 -0.00004 -0.00002 -0.00006 2.11033 A50 2.12407 0.00001 0.00006 0.00002 0.00008 2.12415 A51 2.06649 -0.00000 0.00003 -0.00003 0.00000 2.06649 A52 2.12111 -0.00000 -0.00001 -0.00001 -0.00002 2.12109 A53 2.09558 0.00000 -0.00002 0.00003 0.00001 2.09560 A54 1.92712 -0.00002 0.00004 -0.00003 0.00001 1.92713 A55 2.14394 0.00002 -0.00009 0.00008 -0.00001 2.14393 A56 2.21211 -0.00000 0.00005 -0.00005 0.00000 2.21211 A57 1.92304 -0.00002 0.00013 -0.00006 0.00006 1.92310 A58 2.10590 0.00002 -0.00017 0.00005 -0.00012 2.10578 A59 2.25424 0.00001 0.00004 0.00001 0.00006 2.25430 A60 2.06910 -0.00001 0.00006 -0.00004 0.00002 2.06912 A61 2.08491 -0.00000 -0.00003 -0.00001 -0.00003 2.08487 A62 2.12918 0.00001 -0.00003 0.00005 0.00001 2.12919 A63 2.12522 0.00000 0.00010 -0.00000 0.00010 2.12532 A64 2.08596 0.00000 -0.00003 0.00001 -0.00002 2.08593 A65 2.07201 -0.00000 -0.00007 -0.00001 -0.00008 2.07193 A66 2.00196 -0.00003 0.00004 -0.00004 -0.00001 2.00196 A67 2.12292 0.00002 0.00002 0.00002 0.00004 2.12296 A68 2.15829 0.00002 -0.00006 0.00003 -0.00003 2.15826 A69 2.10987 0.00000 0.00002 0.00001 0.00002 2.10989 A70 2.10158 -0.00000 0.00011 -0.00000 0.00011 2.10169 A71 2.07172 -0.00000 -0.00013 -0.00000 -0.00013 2.07159 A72 2.11069 -0.00000 0.00007 -0.00001 0.00006 2.11075 A73 2.07388 0.00001 -0.00004 0.00003 -0.00001 2.07387 A74 2.09862 -0.00000 -0.00003 -0.00002 -0.00005 2.09857 A75 2.09122 0.00001 0.00002 0.00002 0.00004 2.09125 A76 2.09857 -0.00001 -0.00003 -0.00001 -0.00004 2.09853 A77 2.09339 -0.00001 0.00001 -0.00001 0.00001 2.09340 A78 2.09039 0.00001 -0.00002 0.00002 0.00000 2.09039 A79 2.09983 -0.00001 0.00002 -0.00003 -0.00001 2.09982 A80 2.09296 -0.00000 0.00000 0.00001 0.00001 2.09297 A81 2.09219 -0.00001 -0.00001 -0.00003 -0.00004 2.09215 A82 2.09486 0.00001 -0.00000 0.00003 0.00003 2.09489 A83 2.09613 0.00000 0.00001 -0.00000 0.00001 2.09614 A84 3.14155 -0.00000 -0.00007 0.00000 -0.00007 3.14148 A85 3.14135 -0.00000 0.00043 -0.00051 -0.00009 3.14126 D1 0.00679 -0.00000 -0.00011 0.00013 0.00002 0.00681 D2 3.11969 -0.00000 -0.00001 0.00003 0.00003 3.11972 D3 -0.00426 0.00000 0.00017 -0.00008 0.00009 -0.00417 D4 3.13358 0.00000 0.00055 -0.00001 0.00054 3.13412 D5 -2.80480 -0.00000 0.00091 -0.00004 0.00087 -2.80392 D6 -0.72562 0.00001 0.00090 0.00002 0.00093 -0.72470 D7 1.39707 -0.00001 0.00095 -0.00010 0.00085 1.39792 D8 3.11530 -0.00001 0.00034 -0.00038 -0.00004 3.11526 D9 -0.00152 0.00000 -0.00012 0.00007 -0.00005 -0.00157 D10 -0.98030 -0.00000 -0.00034 -0.00002 -0.00035 -0.98065 D11 1.10692 0.00000 -0.00027 -0.00003 -0.00030 1.10662 D12 -3.11844 0.00000 -0.00030 -0.00003 -0.00033 -3.11877 D13 2.13066 -0.00001 0.00023 -0.00058 -0.00034 2.13031 D14 -2.06531 -0.00001 0.00030 -0.00060 -0.00029 -2.06560 D15 -0.00748 -0.00001 0.00027 -0.00059 -0.00032 -0.00780 D16 -0.00339 -0.00000 0.00003 0.00006 0.00008 -0.00331 D17 -3.13866 0.00000 -0.00008 0.00005 -0.00003 -3.13869 D18 -3.11691 0.00001 -0.00049 0.00057 0.00008 -3.11683 D19 0.03101 0.00001 -0.00061 0.00057 -0.00004 0.03097 D20 -0.00728 -0.00000 0.00001 -0.00013 -0.00012 -0.00740 D21 -3.11855 -0.00000 -0.00009 -0.00003 -0.00012 -3.11867 D22 0.00396 0.00000 0.00013 0.00006 0.00019 0.00415 D23 -3.13452 0.00000 -0.00020 0.00006 -0.00014 -3.13466 D24 0.00605 0.00000 0.00018 -0.00018 -0.00000 0.00605 D25 -3.14006 -0.00000 0.00000 0.00001 0.00001 -3.14005 D26 0.00658 0.00000 0.00008 -0.00016 -0.00008 0.00650 D27 3.14154 -0.00000 0.00019 -0.00015 0.00004 3.14158 D28 -0.00802 -0.00000 -0.00017 0.00022 0.00005 -0.00797 D29 3.13819 -0.00000 0.00002 0.00002 0.00003 3.13822 D30 -0.92475 -0.00001 0.00021 0.00007 0.00029 -0.92446 D31 1.24590 0.00001 0.00020 0.00015 0.00035 1.24625 D32 -2.98920 -0.00000 0.00024 0.00011 0.00035 -2.98885 D33 -2.99500 -0.00001 0.00006 0.00012 0.00018 -2.99482 D34 -0.82435 0.00000 0.00005 0.00020 0.00024 -0.82411 D35 1.22374 -0.00000 0.00009 0.00016 0.00025 1.22398 D36 1.17137 0.00000 0.00020 0.00007 0.00027 1.17165 D37 -2.94116 0.00001 0.00019 0.00014 0.00033 -2.94083 D38 -0.89308 0.00001 0.00023 0.00011 0.00034 -0.89274 D39 1.15688 0.00000 -0.00063 0.00026 -0.00037 1.15651 D40 -0.92785 0.00000 -0.00062 0.00029 -0.00033 -0.92819 D41 -3.02780 0.00000 -0.00059 0.00026 -0.00033 -3.02813 D42 -3.07549 0.00000 -0.00053 0.00025 -0.00028 -3.07577 D43 1.12296 -0.00000 -0.00052 0.00027 -0.00025 1.12272 D44 -0.97698 -0.00000 -0.00049 0.00024 -0.00025 -0.97723 D45 -0.96923 0.00001 -0.00069 0.00038 -0.00031 -0.96954 D46 -3.05396 0.00000 -0.00068 0.00040 -0.00028 -3.05423 D47 1.12928 0.00000 -0.00065 0.00037 -0.00028 1.12901 D48 -3.09959 0.00001 -0.00067 0.00041 -0.00025 -3.09985 D49 0.04744 0.00000 -0.00061 0.00029 -0.00032 0.04713 D50 1.12335 0.00001 -0.00070 0.00041 -0.00029 1.12306 D51 -2.01280 0.00001 -0.00064 0.00029 -0.00035 -2.01315 D52 -0.98922 -0.00000 -0.00051 0.00027 -0.00025 -0.98947 D53 2.15781 -0.00000 -0.00046 0.00015 -0.00031 2.15751 D54 1.12718 -0.00000 -0.00036 0.00014 -0.00023 1.12695 D55 -0.97619 0.00000 -0.00039 0.00017 -0.00022 -0.97641 D56 -3.06404 -0.00000 -0.00039 0.00016 -0.00023 -3.06427 D57 -1.07279 -0.00001 -0.00038 0.00007 -0.00032 -1.07310 D58 3.10703 -0.00000 -0.00041 0.00010 -0.00031 3.10672 D59 1.01918 -0.00000 -0.00041 0.00010 -0.00032 1.01886 D60 -3.11848 0.00000 -0.00042 0.00019 -0.00023 -3.11871 D61 1.06134 0.00001 -0.00044 0.00022 -0.00023 1.06112 D62 -1.02651 0.00001 -0.00045 0.00021 -0.00023 -1.02674 D63 1.93136 0.00001 0.00054 0.00019 0.00073 1.93209 D64 -1.24260 0.00001 0.00066 0.00008 0.00074 -1.24186 D65 -2.16881 -0.00000 0.00057 0.00021 0.00078 -2.16804 D66 0.94041 -0.00000 0.00068 0.00010 0.00078 0.94120 D67 -0.10643 -0.00000 0.00056 0.00012 0.00068 -0.10575 D68 3.00280 -0.00000 0.00067 0.00001 0.00069 3.00349 D69 -0.00092 0.00000 -0.00001 -0.00003 -0.00004 -0.00096 D70 -3.14138 -0.00000 0.00003 -0.00007 -0.00004 -3.14143 D71 3.13545 0.00001 -0.00006 0.00008 0.00002 3.13547 D72 -0.00501 0.00000 -0.00003 0.00004 0.00002 -0.00500 D73 3.14083 0.00000 -0.00002 0.00007 0.00005 3.14087 D74 0.00753 0.00000 -0.00005 0.00011 0.00005 0.00758 D75 0.00432 -0.00000 0.00004 -0.00004 -0.00001 0.00431 D76 -3.12898 -0.00000 -0.00000 -0.00001 -0.00001 -3.12899 D77 -3.13834 -0.00000 0.00004 -0.00006 -0.00002 -3.13835 D78 0.00326 -0.00000 0.00006 -0.00006 -0.00000 0.00326 D79 0.00215 -0.00000 0.00001 -0.00002 -0.00001 0.00214 D80 -3.13944 0.00000 0.00002 -0.00002 -0.00000 -3.13944 D81 -0.00089 0.00000 -0.00002 0.00002 -0.00000 -0.00089 D82 -3.14097 0.00000 -0.00000 0.00001 0.00000 -3.14096 D83 3.13225 -0.00000 0.00001 -0.00002 -0.00001 3.13224 D84 -0.00783 -0.00000 0.00003 -0.00003 0.00000 -0.00783 D85 0.00122 -0.00000 -0.00021 0.00003 -0.00018 0.00105 D86 -3.13620 -0.00000 -0.00063 -0.00005 -0.00067 -3.13687 D87 3.13943 -0.00000 0.00014 0.00004 0.00018 3.13961 D88 0.00201 -0.00000 -0.00027 -0.00004 -0.00032 0.00169 D89 -3.05761 -0.00001 -0.00499 -0.00020 -0.00520 -3.06281 D90 0.08436 -0.00001 -0.00500 -0.00018 -0.00518 0.07918 D91 0.08750 -0.00001 -0.00536 -0.00021 -0.00557 0.08193 D92 -3.05372 -0.00001 -0.00536 -0.00019 -0.00555 -3.05927 D93 -3.14150 0.00000 -0.00001 0.00002 0.00000 -3.14150 D94 0.00165 -0.00000 0.00001 -0.00001 0.00000 0.00165 D95 0.00009 0.00000 -0.00003 0.00002 -0.00001 0.00008 D96 -3.13995 -0.00000 -0.00001 -0.00000 -0.00001 -3.13996 D97 3.14092 -0.00000 0.00002 -0.00002 0.00001 3.14092 D98 -0.00225 0.00000 0.00000 0.00000 0.00001 -0.00224 D99 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D100 3.13785 0.00000 -0.00002 0.00002 -0.00000 3.13785 D101 -3.13729 0.00000 -0.00030 0.00001 -0.00029 -3.13758 D102 0.01056 -0.00000 -0.00068 0.00000 -0.00067 0.00989 D103 0.00393 -0.00000 -0.00030 -0.00001 -0.00031 0.00362 D104 -3.13141 -0.00000 -0.00067 -0.00002 -0.00069 -3.13210 D105 3.13815 -0.00000 0.00024 -0.00001 0.00022 3.13837 D106 -0.00158 -0.00000 0.00019 -0.00002 0.00017 -0.00141 D107 -0.00308 0.00000 0.00023 0.00001 0.00024 -0.00283 D108 3.14037 0.00000 0.00019 0.00000 0.00019 3.14057 D109 -0.00209 0.00000 0.00016 -0.00000 0.00016 -0.00194 D110 -3.14064 -0.00000 -0.00003 -0.00001 -0.00004 -3.14067 D111 3.13334 0.00000 0.00053 0.00001 0.00054 3.13388 D112 -0.00520 0.00000 0.00034 0.00000 0.00035 -0.00485 D113 0.00041 -0.00000 -0.00003 -0.00000 -0.00003 0.00038 D114 -3.13999 -0.00000 -0.00009 -0.00001 -0.00010 -3.14009 D115 3.14012 -0.00000 0.00001 0.00001 0.00002 3.14014 D116 -0.00029 -0.00000 -0.00004 -0.00000 -0.00004 -0.00033 D117 -0.00064 0.00000 0.00004 0.00001 0.00006 -0.00058 D118 -3.14108 -0.00000 -0.00004 0.00001 -0.00003 -3.14111 D119 3.13791 0.00000 0.00023 0.00002 0.00025 3.13816 D120 -0.00253 0.00000 0.00014 0.00002 0.00016 -0.00237 D121 0.00148 -0.00000 -0.00011 -0.00001 -0.00012 0.00136 D122 -3.14127 0.00000 -0.00002 -0.00001 -0.00003 -3.14130 D123 -3.14130 -0.00000 -0.00005 -0.00000 -0.00006 -3.14135 D124 -0.00086 0.00000 0.00003 -0.00000 0.00003 -0.00082 Item Value Threshold Converged? Maximum Force 0.000064 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.018399 0.000006 NO RMS Displacement 0.002821 0.000004 NO Predicted change in Energy=-1.095570D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752130 -1.709023 2.571792 2 9 0 -3.570780 -1.133407 1.736741 3 9 0 -7.009596 -1.119263 -1.436036 4 8 0 -0.871956 0.279027 -1.260796 5 7 0 -2.127034 2.043658 0.716587 6 7 0 1.548854 -1.019262 0.235995 7 7 0 -1.817701 2.738171 -0.400639 8 7 0 -3.475763 3.768870 0.726492 9 7 0 8.651867 0.949584 -1.669419 10 6 0 -1.560667 -0.213244 -0.138308 11 6 0 -0.887878 -1.563931 0.265649 12 6 0 -1.437026 0.805104 1.019982 13 6 0 -3.037641 -0.461682 -0.474967 14 6 0 -0.807340 -2.523282 -0.924975 15 6 0 0.477486 -1.382662 0.874406 16 6 0 -3.969423 -0.905291 0.465000 17 6 0 -3.517776 -0.253996 -1.770492 18 6 0 2.651700 -0.969211 1.060024 19 6 0 -5.304615 -1.133491 0.174351 20 6 0 -4.849271 -0.469203 -2.113668 21 6 0 -3.116212 2.669958 1.372583 22 6 0 2.404865 -1.312125 2.367176 23 6 0 -5.721775 -0.905907 -1.128792 24 6 0 3.947247 -0.565588 0.494333 25 6 0 -2.656836 3.760660 -0.351260 26 6 0 5.125102 -0.584224 1.257706 27 6 0 4.017593 -0.148638 -0.843642 28 6 0 6.335237 -0.195556 0.707442 29 6 0 5.222651 0.241730 -1.405828 30 6 0 6.391272 0.221248 -0.631308 31 6 0 7.637186 0.622520 -1.203574 32 1 0 -1.528958 -2.007834 1.033173 33 1 0 -0.378836 1.029209 1.176844 34 1 0 -1.860016 0.411136 1.943858 35 1 0 -0.154193 -2.115542 -1.697896 36 1 0 -1.799044 -2.690011 -1.353137 37 1 0 -0.406286 -3.487356 -0.601508 38 1 0 -1.069117 1.234249 -1.323230 39 1 0 -2.813330 0.079183 -2.524149 40 1 0 -5.990240 -1.476222 0.940047 41 1 0 -5.208263 -0.304546 -3.123327 42 1 0 -3.530619 2.300145 2.300140 43 1 0 3.088099 -1.349467 3.203617 44 1 0 -2.669011 4.522116 -1.119148 45 1 0 5.104037 -0.910035 2.292265 46 1 0 3.109190 -0.134467 -1.435132 47 1 0 7.239149 -0.214896 1.306766 48 1 0 5.265134 0.563612 -2.440962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440292 0.000000 3 F 8.755278 4.678907 0.000000 4 O 4.612888 4.273622 6.297345 0.000000 5 N 5.080747 3.635774 6.203004 2.932437 0.000000 6 N 2.562516 5.336283 8.720823 3.128299 4.808804 7 N 5.934384 4.757183 6.550391 2.771586 1.351380 8 N 7.161530 5.006190 6.407679 4.786243 2.189868 9 N 9.352107 12.858221 15.799241 9.556140 11.093905 10 C 3.864069 2.898803 5.674134 1.405928 2.478956 11 C 2.833544 3.089891 6.369372 2.393070 3.841036 12 C 3.677140 2.970601 6.386607 2.407905 1.449888 13 C 5.020056 2.372151 4.139142 2.419993 2.919886 14 C 3.914377 4.080819 6.379689 2.823099 5.029240 15 C 1.750160 4.146589 7.839893 3.023457 4.306750 16 C 5.232363 1.352138 3.591988 3.738353 3.486257 17 C 6.261361 3.616193 3.612942 2.746683 3.660455 18 C 2.537938 6.261322 9.979653 4.400051 5.659649 19 C 6.539352 2.333933 2.345317 4.868606 4.526070 20 C 7.407185 4.111126 2.355582 4.135974 4.662122 21 C 5.964700 3.847703 6.115960 4.205701 1.342034 22 C 1.711995 6.011465 10.155476 5.141157 5.875699 23 C 7.500051 3.590239 1.341045 4.994221 5.002751 24 C 3.978951 7.641121 11.139358 5.197939 6.614715 25 C 7.076914 5.398789 6.628492 4.016817 2.090235 26 C 4.702646 8.726365 12.441600 6.561460 7.732532 27 C 4.976267 8.075366 11.085664 4.925911 6.707974 28 C 6.077620 10.003409 13.547410 7.486176 8.753525 29 C 6.293843 9.438811 12.307765 6.096446 7.859355 30 C 6.766515 10.328854 13.491769 7.290684 8.814734 31 C 8.191061 11.719524 14.751816 8.516265 10.052197 32 H 2.767670 2.329950 6.076508 3.305099 4.107616 33 H 3.274581 3.896010 7.443793 2.597697 2.072955 34 H 3.422380 2.314136 6.346967 3.356117 2.059762 35 H 4.383710 4.943114 6.932366 2.537755 5.198150 36 H 4.782875 3.887082 5.442791 3.111785 5.176770 37 H 3.817621 4.585030 7.064560 3.851902 5.940578 38 H 5.210661 4.607334 6.390699 0.977353 2.436223 39 H 6.471384 4.494362 4.497657 2.324851 3.851303 40 H 6.940918 2.570220 2.610034 5.841357 5.231047 41 H 8.362609 5.195057 2.599137 4.755327 5.454628 42 H 5.872748 3.479699 6.144480 4.881974 2.131544 43 H 2.446474 6.821955 11.114982 6.185872 6.700465 44 H 8.009640 6.399548 7.125044 4.610127 3.131519 45 H 4.433465 8.695456 12.676124 7.053411 7.968404 46 H 4.908197 7.461946 10.166595 4.006356 6.065654 47 H 6.775996 10.857399 14.538486 8.522110 9.652708 48 H 7.117568 9.920002 12.430243 6.256009 8.173420 6 7 8 9 10 6 N 0.000000 7 N 5.085007 0.000000 8 N 6.957985 2.254314 0.000000 9 N 7.613130 10.696761 12.679438 0.000000 10 C 3.234020 2.974178 4.502522 10.391935 0.000000 11 C 2.497039 4.451583 5.945443 10.053306 1.562108 12 C 3.585865 2.428955 3.609223 10.442198 1.547241 13 C 4.674644 3.425323 4.419618 11.834820 1.535093 14 C 3.026809 5.383182 7.031287 10.104038 2.553942 15 C 1.299022 4.886193 6.495254 8.873045 2.558749 16 C 5.524202 4.319034 4.707425 12.934190 2.577793 17 C 5.502941 3.704027 4.734991 12.229433 2.548717 18 C 1.377606 5.987801 7.752835 6.865394 4.444268 19 C 6.854697 5.242037 5.261435 14.231025 3.868043 20 C 6.838091 4.734145 5.283398 13.582748 3.844799 21 C 6.055164 2.198886 1.324506 12.276039 3.607682 22 C 2.315266 6.472693 7.942930 7.773960 4.817721 23 C 7.398482 5.389927 5.508193 14.502990 4.333089 24 C 2.454557 6.704508 8.598983 5.395462 5.555313 25 C 6.393774 1.323657 1.353609 11.727167 4.127814 26 C 3.744690 7.873432 9.654351 4.833083 6.840029 27 C 2.831656 6.525379 8.600149 4.833683 5.623047 28 C 4.879572 8.735273 10.581718 3.511066 7.941090 29 C 4.216926 7.537186 9.625482 3.511418 6.915707 30 C 5.073470 8.589258 10.572966 2.591994 7.979046 31 C 6.468045 9.721912 11.709924 1.163425 9.296978 32 H 3.329518 4.966262 6.103639 10.940727 2.143345 33 H 2.966044 2.734837 4.159268 9.468957 2.161028 34 H 4.072251 3.303566 3.920075 11.128583 2.194283 35 H 2.800380 5.292321 7.178912 9.324296 2.833587 36 H 4.065115 5.511149 6.989519 11.071053 2.768936 37 H 3.258139 6.386676 7.989874 10.142830 3.502421 38 H 3.789889 1.916594 4.051865 9.731310 1.934139 39 H 5.277653 3.545531 4.961782 11.529913 2.710519 40 H 7.585673 6.080184 5.820583 15.069344 4.730654 41 H 7.579874 5.307265 5.866462 13.992494 4.714194 42 H 6.409384 3.228028 2.153260 12.883880 4.017943 43 H 3.359330 7.332552 8.684342 7.745168 5.836994 44 H 7.094622 2.103198 2.150492 11.883941 4.961260 45 H 4.108468 8.274757 9.897311 5.633845 7.128218 46 H 2.451566 5.796247 7.954260 5.652550 4.847218 47 H 5.845770 9.677932 11.446241 3.494203 8.917680 48 H 4.845857 7.684932 9.834110 3.494884 7.245501 11 12 13 14 15 11 C 0.000000 12 C 2.546156 0.000000 13 C 2.526845 2.530136 0.000000 14 C 1.531152 3.906087 3.070333 0.000000 15 C 1.505876 2.910819 3.876226 2.487884 0.000000 16 C 3.157447 3.105880 1.395903 3.814275 4.491157 17 C 3.574656 3.638400 1.397157 3.634697 4.922549 18 C 3.676048 4.457295 5.914590 4.280223 2.220946 19 C 4.438601 4.408116 2.451961 4.833789 5.829652 20 C 4.748918 4.804897 2.442827 4.687157 6.175543 21 C 4.910865 2.534102 3.636864 6.130204 5.439354 22 C 3.914329 4.588869 6.198540 4.756408 2.438878 23 C 5.073857 5.089584 2.798107 5.177752 6.532299 24 C 4.942410 5.580816 7.052588 5.334145 3.584873 25 C 5.644560 3.479015 4.241283 6.575538 6.146542 26 C 6.172514 6.711801 8.345510 6.611952 4.731254 27 C 5.224674 5.842567 7.071792 5.378246 4.123938 28 C 7.364850 7.842645 9.450913 7.687620 5.979160 29 C 6.587321 7.110080 8.342284 6.651113 5.509511 30 C 7.548339 8.021839 9.454905 7.709650 6.309721 31 C 8.922774 9.344457 10.754455 9.015748 7.720108 32 H 1.094133 2.814471 2.634616 2.149596 2.107573 33 H 2.795313 1.092975 3.467056 4.149873 2.577184 34 H 2.768092 1.089807 2.828309 4.236643 3.134542 35 H 2.167504 4.190786 3.541903 1.090990 2.748248 36 H 2.172268 4.240115 2.696433 1.092977 3.442920 37 H 2.164129 4.702857 4.011825 1.093121 2.718292 38 H 3.222917 2.410428 2.733279 3.787634 3.750974 39 H 3.766984 3.870664 2.131196 3.654337 4.951428 40 H 5.147486 5.093388 3.427740 5.606879 6.468736 41 H 5.633555 5.711441 3.427842 5.396634 7.033629 42 H 5.104344 2.873514 3.946129 6.409607 5.626783 43 H 4.948337 5.466919 7.200336 5.796340 3.498804 44 H 6.490767 4.462044 5.038759 7.289797 6.981482 45 H 6.359072 6.880837 8.610779 6.920808 4.861963 46 H 4.573026 5.251519 6.229969 4.615832 3.717233 47 H 8.303758 8.740633 10.433019 8.663447 6.875370 48 H 7.050655 7.546880 8.593744 6.978687 6.140132 16 17 18 19 20 16 C 0.000000 17 C 2.371834 0.000000 18 C 6.648113 6.825378 0.000000 19 C 1.385384 2.783652 8.007143 0.000000 20 C 2.759318 1.391748 8.160079 2.425623 0.000000 21 C 3.786037 4.311574 6.827155 4.548746 5.001176 22 C 6.664483 7.301891 1.373741 8.017260 8.568020 23 C 2.368736 2.386290 8.655057 1.387083 1.386346 24 C 7.924010 7.807247 1.470157 9.274797 9.175495 25 C 4.915309 4.344294 7.248721 5.589249 5.079822 26 C 9.134651 9.163972 2.510978 10.500207 10.529365 27 C 8.128806 7.592887 2.482528 9.429199 8.963091 28 C 10.331918 10.159993 3.780384 11.689742 11.538058 29 C 9.450390 8.762065 3.762525 10.733663 10.121763 30 C 10.479265 9.985631 4.273429 11.801617 11.358870 31 C 11.825047 11.203699 5.701979 13.132877 12.567090 32 H 2.737571 3.859001 4.307825 3.969589 4.826436 33 H 4.140208 4.492922 3.632007 5.472253 5.749565 34 H 2.893026 4.121525 4.800219 4.169208 5.116069 35 H 4.549594 3.845038 4.097954 5.567457 4.992700 36 H 3.346848 3.010381 5.347300 4.128559 3.848933 37 H 4.527742 4.637080 4.295697 5.489651 5.579964 38 H 4.023328 2.900146 4.937571 5.078226 4.220913 39 H 3.352724 1.084091 6.619061 3.867685 2.148088 40 H 2.152983 3.867032 8.657632 1.083438 3.411902 41 H 3.843398 2.165748 8.928674 3.401634 1.084158 42 H 3.719557 4.805605 7.102651 4.410884 5.374926 43 H 7.583267 8.341427 2.220368 8.925287 9.594281 44 H 5.801494 4.894475 7.950687 6.372239 5.536774 45 H 9.255625 9.553641 2.745156 10.624290 10.893802 46 H 7.369629 6.636523 2.670561 8.624418 7.994346 47 H 11.261319 11.188498 4.655595 12.628230 12.565586 48 H 9.791799 8.846328 4.629955 11.019964 10.172267 21 22 23 24 25 21 C 0.000000 22 C 6.879570 0.000000 23 C 5.082582 8.856019 0.000000 24 C 7.818730 2.538464 9.810217 0.000000 25 C 2.091002 7.664454 5.636955 7.940111 0.000000 26 C 8.861273 3.026625 11.110968 1.403719 9.056784 27 C 7.984191 3.776764 9.772925 1.403201 7.750681 28 C 9.898661 4.410133 12.216706 2.425868 9.880783 29 C 9.118799 4.958825 11.007919 2.426732 8.693750 30 C 10.020181 5.218581 12.175545 2.803469 9.719780 31 C 11.245629 6.623466 13.446321 4.232037 10.795427 32 H 4.951395 4.211714 4.844384 5.688519 6.038566 33 H 3.197436 3.827235 6.132506 4.660922 3.871073 34 H 2.647009 4.619311 5.107736 6.064604 4.137849 35 H 6.411115 4.870222 5.725825 4.902044 6.527357 36 H 6.155789 5.780324 4.315226 6.398921 6.584126 37 H 7.010937 4.631121 5.932650 5.356384 7.593506 38 H 3.676855 5.672007 5.124969 5.630885 3.138205 39 H 4.689176 7.286313 3.372904 7.431848 4.277757 40 H 5.063391 8.517125 2.162736 9.989073 6.340662 41 H 5.782521 9.440368 2.145577 9.847791 5.542565 42 H 1.081137 6.948594 5.180493 8.209254 3.150638 43 H 7.615901 1.080665 9.827533 2.948359 8.470822 44 H 3.136750 8.481570 6.227592 8.500760 1.081487 45 H 9.013028 2.729986 11.353496 2.165494 9.435823 46 H 7.382661 4.042338 8.869888 2.147334 7.042289 47 H 10.749894 5.069388 13.205870 3.408761 10.792804 48 H 9.445993 5.900655 11.162144 3.409968 8.794633 26 27 28 29 30 26 C 0.000000 27 C 2.414948 0.000000 28 C 1.385020 2.789183 0.000000 29 C 2.790363 1.385859 2.427958 0.000000 30 C 2.412539 2.411691 1.403253 1.402133 0.000000 31 C 3.718158 3.718292 2.452816 2.452731 1.428569 32 H 6.808347 6.143555 8.076882 7.522864 8.394602 33 H 5.736117 4.979787 6.840992 6.218277 7.053834 34 H 7.088965 6.529149 8.310173 7.836661 8.645883 35 H 6.241111 4.690656 7.182249 5.878136 7.031451 36 H 7.693805 6.368000 8.754132 7.609341 8.722256 37 H 6.517753 5.547645 7.615604 6.799848 7.743476 38 H 6.952440 5.293109 7.809765 6.370107 7.560577 39 H 8.818233 7.038289 9.706438 8.115050 9.398283 40 H 11.155600 10.251866 12.394015 11.583757 12.595730 41 H 11.227204 9.504614 12.163021 10.585470 11.875851 42 H 9.183015 8.535538 10.300502 9.725791 10.552684 43 H 2.919169 4.322760 4.255151 5.323082 5.299505 44 H 9.616253 8.161036 10.328085 8.982328 10.041124 45 H 1.084855 3.404996 2.130257 3.875116 3.388813 46 H 3.393753 1.084093 3.873208 2.146882 3.397754 47 H 2.146627 3.873896 1.084721 3.410709 2.159919 48 H 3.875214 2.148276 3.410852 1.084858 2.158761 31 32 33 34 35 31 C 0.000000 32 H 9.794897 0.000000 33 H 8.371882 3.250700 0.000000 34 H 10.007390 2.605833 1.778825 0.000000 35 H 8.273266 3.059464 4.266620 4.749348 0.000000 36 H 10.001884 2.496555 4.717032 4.526699 1.776065 37 H 9.052680 2.474179 4.854137 4.877547 1.774117 38 H 8.728588 4.034252 2.601710 3.460765 3.492643 39 H 10.547626 4.319699 4.530636 4.580621 3.545493 40 H 13.953730 4.493810 6.149887 4.650647 6.436375 41 H 13.021155 5.806459 6.602555 6.115499 5.554744 42 H 11.824142 4.916354 3.579219 2.546803 6.847104 43 H 6.633722 5.144073 4.667499 5.400977 5.926564 44 H 11.019604 6.969394 4.766222 5.190051 7.121639 45 H 4.581098 6.840109 5.921717 7.096824 6.709964 46 H 4.596673 5.578032 4.510308 6.033925 3.826665 47 H 2.676099 8.953725 7.719999 9.142899 8.203777 48 H 2.676048 8.052430 6.720097 8.367655 6.090904 36 37 38 39 40 36 H 0.000000 37 H 1.772140 0.000000 38 H 3.991679 4.822217 0.000000 39 H 3.173087 4.712813 2.412190 0.000000 40 H 4.929311 6.132014 6.056940 4.951031 0.000000 41 H 4.521813 6.288786 4.768728 2.498393 4.300619 42 H 6.422339 7.188615 4.508208 5.359193 4.707498 43 H 6.815074 5.591089 6.667111 8.347168 9.357140 44 H 7.268174 8.339035 3.662155 4.662028 7.158974 45 H 8.006860 6.736480 7.468439 9.319930 11.190713 46 H 5.534283 4.929032 4.398199 6.025599 9.499548 47 H 9.741161 8.532478 8.834262 10.761725 13.294442 48 H 7.853154 7.208254 6.466979 8.093402 11.927933 41 42 43 44 45 41 H 0.000000 42 H 6.246030 0.000000 43 H 10.485786 7.612054 0.000000 44 H 5.810438 4.167859 9.290107 0.000000 45 H 11.663567 9.212091 2.255586 10.078009 0.000000 46 H 8.488754 7.997916 4.795275 7.427732 4.298187 47 H 13.212563 11.104060 4.702820 11.247043 2.452169 48 H 10.531446 10.141936 6.345127 8.964797 4.959942 46 47 48 46 H 0.000000 47 H 4.957927 0.000000 48 H 2.479336 4.306771 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738016 0.0624140 0.0594954 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5018206893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000028 -0.000184 0.000044 Rot= 1.000000 -0.000113 -0.000011 0.000009 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3172. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3450 3154. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3172. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3314 2935. Error on total polarization charges = 0.01053 SCF Done: E(RAPF) = -1794.20956940 A.U. after 7 cycles NFock= 7 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 -0.000039977 0.000009228 -0.000084947 2 9 -0.000004517 0.000010066 -0.000013847 3 9 -0.000016798 -0.000000564 0.000003478 4 8 0.000045654 -0.000002313 -0.000024172 5 7 0.000007835 0.000018305 0.000090910 6 7 0.000038654 0.000008240 0.000015033 7 7 0.000006289 0.000021594 -0.000026868 8 7 0.000065991 -0.000032872 -0.000022013 9 7 -0.000035626 -0.000010778 0.000012452 10 6 -0.000017201 -0.000043122 0.000056313 11 6 -0.000003452 0.000013829 -0.000019881 12 6 -0.000009415 0.000002797 -0.000028788 13 6 -0.000013228 0.000019377 -0.000101774 14 6 -0.000001532 -0.000019864 -0.000026318 15 6 -0.000002398 -0.000019001 0.000094740 16 6 -0.000026354 -0.000026910 0.000074564 17 6 0.000026286 0.000009851 0.000033318 18 6 -0.000059825 -0.000003863 -0.000027190 19 6 0.000016725 0.000004904 0.000009595 20 6 -0.000052318 -0.000014853 0.000015167 21 6 -0.000029238 -0.000048368 -0.000012364 22 6 0.000045003 -0.000003905 0.000029905 23 6 0.000044376 0.000019402 -0.000038711 24 6 0.000029943 -0.000002733 0.000003254 25 6 -0.000048259 0.000038005 0.000011873 26 6 0.000023995 0.000014757 -0.000018540 27 6 -0.000008319 0.000005824 -0.000030758 28 6 -0.000048121 -0.000017751 0.000016778 29 6 0.000005712 -0.000007928 0.000034068 30 6 0.000001220 0.000005787 -0.000025491 31 6 0.000040973 0.000020223 -0.000017174 32 1 0.000019935 -0.000011316 0.000004506 33 1 0.000002511 -0.000003909 -0.000004439 34 1 -0.000006349 -0.000001464 0.000009041 35 1 -0.000004251 0.000006341 0.000006033 36 1 -0.000001221 0.000005266 -0.000003426 37 1 -0.000005377 0.000000894 -0.000005433 38 1 -0.000010182 0.000023387 -0.000005943 39 1 0.000006296 0.000001650 0.000006027 40 1 -0.000001266 -0.000004009 0.000000214 41 1 -0.000000987 0.000005224 0.000000584 42 1 -0.000000698 0.000012494 0.000017049 43 1 0.000009563 -0.000007454 -0.000008764 44 1 0.000002805 0.000003465 0.000002300 45 1 -0.000001598 -0.000004790 0.000009266 46 1 0.000003491 0.000002241 0.000000294 47 1 0.000008455 -0.000001266 0.000001893 48 1 -0.000003205 0.000005883 -0.000011815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101774 RMS 0.000026807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068688 RMS 0.000012841 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.58D-07 DEPred=-1.10D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.13D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00037 0.00277 0.00348 0.00416 0.00736 Eigenvalues --- 0.00770 0.00979 0.01284 0.01499 0.01564 Eigenvalues --- 0.01765 0.01791 0.01938 0.02006 0.02048 Eigenvalues --- 0.02063 0.02125 0.02132 0.02158 0.02169 Eigenvalues --- 0.02172 0.02177 0.02186 0.02203 0.02206 Eigenvalues --- 0.02228 0.02236 0.02261 0.02268 0.02278 Eigenvalues --- 0.02407 0.02501 0.02531 0.02938 0.03400 Eigenvalues --- 0.03837 0.04608 0.04823 0.05004 0.05346 Eigenvalues --- 0.05581 0.05605 0.05680 0.05767 0.05939 Eigenvalues --- 0.06717 0.07840 0.08538 0.09359 0.12900 Eigenvalues --- 0.14741 0.15957 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16016 Eigenvalues --- 0.16038 0.16077 0.16132 0.16524 0.17099 Eigenvalues --- 0.17540 0.18920 0.19272 0.21996 0.22316 Eigenvalues --- 0.22632 0.23267 0.23640 0.23915 0.24094 Eigenvalues --- 0.24282 0.24664 0.24848 0.25000 0.25010 Eigenvalues --- 0.25093 0.25308 0.25490 0.25817 0.26354 Eigenvalues --- 0.26730 0.27812 0.28691 0.29279 0.31314 Eigenvalues --- 0.31559 0.32137 0.33488 0.34204 0.34440 Eigenvalues --- 0.34479 0.34539 0.34636 0.34835 0.35150 Eigenvalues --- 0.35386 0.35400 0.35457 0.35487 0.35509 Eigenvalues --- 0.35555 0.35609 0.35864 0.35953 0.36226 Eigenvalues --- 0.37193 0.40136 0.41212 0.41583 0.42320 Eigenvalues --- 0.42855 0.43145 0.44884 0.45495 0.46288 Eigenvalues --- 0.46620 0.46740 0.47436 0.47501 0.47530 Eigenvalues --- 0.48094 0.48309 0.49263 0.51434 0.52439 Eigenvalues --- 0.53000 0.55259 0.56574 0.60787 0.62719 Eigenvalues --- 0.65164 0.69910 1.26963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.91608205D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.00864 0.20621 -1.21485 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00498642 RMS(Int)= 0.00001152 Iteration 2 RMS(Cart)= 0.00001945 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30732 -0.00007 0.00016 -0.00019 -0.00003 3.30730 R2 3.23520 0.00003 -0.00015 0.00006 -0.00009 3.23512 R3 2.55517 -0.00002 0.00003 -0.00004 -0.00001 2.55516 R4 2.53421 0.00002 0.00006 0.00003 0.00009 2.53429 R5 2.65682 0.00005 -0.00009 0.00009 -0.00000 2.65682 R6 1.84693 0.00002 -0.00001 0.00002 0.00001 1.84694 R7 2.55374 0.00006 -0.00005 0.00007 0.00002 2.55376 R8 2.73989 0.00001 0.00006 0.00000 0.00006 2.73995 R9 2.53608 -0.00002 -0.00004 -0.00002 -0.00007 2.53601 R10 2.45480 0.00002 -0.00006 0.00004 -0.00002 2.45477 R11 2.60330 -0.00003 0.00011 -0.00006 0.00005 2.60335 R12 2.50135 0.00001 -0.00003 0.00002 -0.00002 2.50133 R13 2.50295 -0.00000 0.00004 0.00000 0.00005 2.50300 R14 2.55795 -0.00004 0.00005 -0.00005 0.00001 2.55796 R15 2.19855 -0.00004 0.00000 -0.00001 -0.00001 2.19854 R16 2.95196 0.00001 -0.00011 0.00001 -0.00011 2.95185 R17 2.92386 0.00001 -0.00003 -0.00000 -0.00003 2.92383 R18 2.90091 0.00002 -0.00005 0.00003 -0.00002 2.90089 R19 2.89346 0.00002 -0.00004 0.00003 -0.00001 2.89345 R20 2.84569 0.00002 -0.00005 0.00004 -0.00001 2.84568 R21 2.06761 -0.00000 0.00001 -0.00000 0.00001 2.06762 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05944 0.00001 0.00001 0.00001 0.00002 2.05946 R24 2.63788 0.00005 -0.00010 0.00008 -0.00002 2.63785 R25 2.64024 -0.00003 0.00005 -0.00006 -0.00001 2.64024 R26 2.06167 -0.00001 0.00002 -0.00001 0.00000 2.06167 R27 2.06543 0.00000 0.00003 -0.00000 0.00003 2.06545 R28 2.06570 -0.00000 0.00002 -0.00001 0.00001 2.06571 R29 2.61800 -0.00002 0.00010 -0.00003 0.00007 2.61806 R30 2.63002 0.00003 -0.00005 0.00005 -0.00000 2.63002 R31 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04863 R32 2.59599 0.00001 -0.00001 0.00002 0.00002 2.59601 R33 2.77819 0.00002 -0.00005 0.00004 -0.00001 2.77819 R34 2.62121 0.00002 -0.00011 0.00003 -0.00008 2.62113 R35 2.04740 0.00000 -0.00001 0.00000 -0.00001 2.04739 R36 2.61981 -0.00003 0.00006 -0.00006 0.00001 2.61982 R37 2.04876 0.00000 -0.00001 -0.00000 -0.00001 2.04875 R38 2.04305 0.00001 0.00000 0.00001 0.00001 2.04306 R39 2.04216 0.00000 -0.00003 -0.00000 -0.00003 2.04213 R40 2.65264 -0.00000 0.00003 -0.00000 0.00003 2.65267 R41 2.65167 0.00001 -0.00005 0.00001 -0.00004 2.65163 R42 2.04372 0.00000 -0.00000 0.00001 0.00000 2.04372 R43 2.61731 -0.00003 0.00003 -0.00003 0.00000 2.61731 R44 2.05008 0.00001 0.00000 0.00001 0.00001 2.05009 R45 2.61889 -0.00001 0.00003 -0.00000 0.00003 2.61892 R46 2.04864 -0.00000 0.00001 -0.00001 0.00000 2.04864 R47 2.65176 0.00002 -0.00006 0.00002 -0.00004 2.65173 R48 2.04983 0.00001 -0.00002 0.00001 -0.00000 2.04982 R49 2.64965 -0.00001 -0.00002 -0.00001 -0.00003 2.64962 R50 2.05008 0.00001 -0.00003 0.00002 -0.00001 2.05007 R51 2.69960 0.00001 0.00003 0.00000 0.00003 2.69964 A1 1.56314 0.00001 -0.00005 0.00005 0.00000 1.56315 A2 1.86962 0.00000 0.00021 -0.00008 0.00012 1.86974 A3 2.09796 0.00001 -0.00008 0.00002 -0.00007 2.09789 A4 1.91027 -0.00001 0.00000 0.00000 0.00001 1.91027 A5 2.27463 -0.00000 0.00009 -0.00003 0.00006 2.27469 A6 1.95676 0.00001 0.00005 -0.00001 0.00004 1.95680 A7 1.79368 0.00000 0.00001 0.00001 0.00002 1.79370 A8 1.79171 0.00005 -0.00007 0.00009 0.00001 1.79173 A9 1.87364 -0.00001 0.00008 -0.00006 0.00002 1.87366 A10 1.90508 0.00000 0.00018 -0.00010 0.00007 1.90516 A11 1.93145 0.00001 -0.00005 0.00000 -0.00005 1.93140 A12 1.91887 0.00001 -0.00007 0.00009 0.00002 1.91889 A13 1.90833 0.00001 -0.00002 0.00007 0.00005 1.90838 A14 1.92579 -0.00002 -0.00011 -0.00000 -0.00011 1.92568 A15 1.94263 -0.00002 -0.00000 -0.00003 -0.00003 1.94260 A16 1.97247 0.00000 0.00009 0.00002 0.00011 1.97259 A17 1.85444 0.00001 0.00002 0.00006 0.00007 1.85451 A18 1.91992 0.00002 -0.00000 0.00005 0.00005 1.91997 A19 1.89874 -0.00000 -0.00009 -0.00003 -0.00011 1.89863 A20 1.87183 -0.00001 -0.00003 -0.00008 -0.00011 1.87172 A21 1.94718 0.00003 0.00003 0.00001 0.00004 1.94722 A22 1.89192 -0.00000 -0.00011 0.00003 -0.00008 1.89184 A23 1.87705 -0.00002 0.00008 -0.00005 0.00003 1.87708 A24 1.89627 -0.00001 0.00013 -0.00002 0.00011 1.89638 A25 1.94517 -0.00001 -0.00010 0.00002 -0.00008 1.94509 A26 1.90523 0.00001 -0.00004 0.00002 -0.00003 1.90521 A27 2.14837 -0.00003 0.00009 -0.00009 0.00001 2.14838 A28 2.10591 0.00002 -0.00005 0.00004 -0.00001 2.10590 A29 2.02889 0.00001 -0.00004 0.00004 0.00000 2.02890 A30 1.92647 -0.00001 0.00007 -0.00003 0.00004 1.92651 A31 1.93100 -0.00000 0.00003 -0.00003 0.00000 1.93100 A32 1.91961 0.00000 0.00003 0.00001 0.00004 1.91966 A33 1.89936 0.00000 -0.00005 0.00000 -0.00004 1.89932 A34 1.89611 0.00000 -0.00007 0.00004 -0.00003 1.89608 A35 1.89049 -0.00000 -0.00002 0.00001 -0.00002 1.89048 A36 1.98163 -0.00000 -0.00002 0.00001 -0.00001 1.98162 A37 2.10819 0.00000 -0.00022 0.00003 -0.00020 2.10800 A38 2.19296 -0.00000 0.00024 -0.00003 0.00021 2.19317 A39 2.08306 0.00001 -0.00000 0.00002 0.00002 2.08308 A40 2.04168 0.00001 -0.00006 0.00004 -0.00002 2.04166 A41 2.15844 -0.00002 0.00006 -0.00006 0.00000 2.15844 A42 2.13463 -0.00000 -0.00000 -0.00001 -0.00001 2.13462 A43 2.05670 -0.00001 0.00005 -0.00001 0.00003 2.05673 A44 2.09183 0.00001 -0.00004 0.00002 -0.00002 2.09180 A45 2.00012 0.00001 -0.00013 0.00004 -0.00009 2.00002 A46 2.07749 0.00000 -0.00006 0.00001 -0.00005 2.07743 A47 2.20558 -0.00001 0.00019 -0.00004 0.00015 2.20573 A48 2.04871 0.00000 -0.00003 0.00001 -0.00002 2.04868 A49 2.11033 -0.00000 -0.00010 0.00001 -0.00008 2.11025 A50 2.12415 -0.00000 0.00013 -0.00002 0.00010 2.12425 A51 2.06649 -0.00000 0.00002 -0.00003 -0.00000 2.06649 A52 2.12109 0.00000 -0.00002 0.00000 -0.00002 2.12107 A53 2.09560 0.00000 0.00000 0.00002 0.00003 2.09562 A54 1.92713 -0.00002 0.00004 -0.00005 -0.00001 1.92712 A55 2.14393 0.00002 -0.00007 0.00009 0.00002 2.14395 A56 2.21211 -0.00000 0.00003 -0.00004 -0.00001 2.21210 A57 1.92310 -0.00003 0.00015 -0.00008 0.00006 1.92316 A58 2.10578 0.00002 -0.00023 0.00007 -0.00016 2.10562 A59 2.25430 0.00000 0.00009 0.00001 0.00010 2.25440 A60 2.06912 -0.00001 0.00006 -0.00005 0.00001 2.06913 A61 2.08487 0.00000 -0.00005 0.00001 -0.00004 2.08483 A62 2.12919 0.00001 -0.00001 0.00004 0.00003 2.12922 A63 2.12532 -0.00001 0.00018 -0.00002 0.00016 2.12548 A64 2.08593 0.00000 -0.00005 0.00001 -0.00004 2.08589 A65 2.07193 0.00000 -0.00013 0.00001 -0.00012 2.07181 A66 2.00196 -0.00003 0.00002 -0.00005 -0.00003 2.00192 A67 2.12296 0.00001 0.00006 0.00000 0.00006 2.12302 A68 2.15826 0.00002 -0.00008 0.00005 -0.00003 2.15823 A69 2.10989 -0.00000 0.00004 -0.00000 0.00004 2.10993 A70 2.10169 -0.00000 0.00019 -0.00001 0.00018 2.10187 A71 2.07159 0.00000 -0.00023 0.00001 -0.00021 2.07138 A72 2.11075 -0.00001 0.00011 -0.00003 0.00009 2.11083 A73 2.07387 0.00001 -0.00003 0.00002 -0.00001 2.07386 A74 2.09857 0.00000 -0.00008 0.00000 -0.00008 2.09849 A75 2.09125 0.00001 0.00005 0.00001 0.00006 2.09132 A76 2.09853 -0.00000 -0.00007 0.00000 -0.00007 2.09846 A77 2.09340 -0.00001 0.00002 -0.00001 0.00000 2.09340 A78 2.09039 0.00001 -0.00001 0.00003 0.00002 2.09041 A79 2.09982 -0.00001 -0.00000 -0.00003 -0.00003 2.09979 A80 2.09297 -0.00000 0.00001 0.00000 0.00002 2.09299 A81 2.09215 -0.00001 -0.00006 -0.00002 -0.00008 2.09207 A82 2.09489 0.00001 0.00004 0.00002 0.00006 2.09495 A83 2.09614 0.00000 0.00002 0.00000 0.00002 2.09617 A84 3.14148 0.00000 -0.00013 0.00004 -0.00009 3.14139 A85 3.14126 0.00000 0.00009 -0.00004 0.00005 3.14131 D1 0.00681 -0.00000 -0.00006 0.00003 -0.00002 0.00679 D2 3.11972 -0.00000 0.00003 0.00004 0.00008 3.11980 D3 -0.00417 0.00000 0.00021 -0.00004 0.00017 -0.00400 D4 3.13412 0.00000 0.00094 0.00005 0.00099 3.13511 D5 -2.80392 -0.00001 0.00157 -0.00055 0.00101 -2.80291 D6 -0.72470 0.00000 0.00163 -0.00053 0.00110 -0.72360 D7 1.39792 -0.00001 0.00158 -0.00060 0.00098 1.39890 D8 3.11526 -0.00001 0.00017 -0.00020 -0.00003 3.11523 D9 -0.00157 0.00000 -0.00009 0.00009 -0.00000 -0.00157 D10 -0.98065 0.00000 -0.00063 0.00027 -0.00036 -0.98101 D11 1.10662 0.00000 -0.00053 0.00027 -0.00026 1.10636 D12 -3.11877 0.00000 -0.00059 0.00028 -0.00031 -3.11908 D13 2.13031 -0.00001 -0.00031 -0.00009 -0.00039 2.12992 D14 -2.06560 -0.00001 -0.00020 -0.00009 -0.00029 -2.06589 D15 -0.00780 -0.00001 -0.00026 -0.00008 -0.00035 -0.00815 D16 -0.00331 -0.00001 0.00006 -0.00009 -0.00003 -0.00334 D17 -3.13869 0.00000 -0.00009 0.00007 -0.00002 -3.13871 D18 -3.11683 0.00000 -0.00024 0.00024 -0.00000 -3.11684 D19 0.03097 0.00001 -0.00039 0.00040 0.00001 0.03098 D20 -0.00740 0.00000 -0.00012 -0.00002 -0.00014 -0.00753 D21 -3.11867 0.00000 -0.00020 -0.00003 -0.00023 -3.11890 D22 0.00415 0.00000 0.00029 -0.00001 0.00028 0.00443 D23 -3.13466 -0.00000 -0.00028 0.00001 -0.00028 -3.13493 D24 0.00605 0.00000 0.00010 -0.00007 0.00004 0.00608 D25 -3.14005 -0.00000 -0.00000 -0.00003 -0.00003 -3.14007 D26 0.00650 0.00001 0.00000 0.00005 0.00005 0.00655 D27 3.14158 -0.00000 0.00016 -0.00013 0.00004 -3.14157 D28 -0.00797 -0.00001 -0.00007 0.00001 -0.00006 -0.00803 D29 3.13822 -0.00000 0.00004 -0.00003 0.00001 3.13823 D30 -0.92446 -0.00001 0.00044 -0.00010 0.00034 -0.92412 D31 1.24625 0.00000 0.00051 -0.00003 0.00048 1.24672 D32 -2.98885 -0.00000 0.00054 -0.00008 0.00045 -2.98839 D33 -2.99482 -0.00001 0.00022 0.00001 0.00023 -2.99458 D34 -0.82411 0.00000 0.00029 0.00007 0.00036 -0.82374 D35 1.22398 -0.00000 0.00032 0.00002 0.00034 1.22432 D36 1.17165 0.00000 0.00041 -0.00009 0.00032 1.17197 D37 -2.94083 0.00001 0.00048 -0.00003 0.00045 -2.94038 D38 -0.89274 0.00000 0.00051 -0.00008 0.00043 -0.89231 D39 1.15651 0.00001 -0.00084 0.00045 -0.00039 1.15612 D40 -0.92819 0.00000 -0.00081 0.00042 -0.00039 -0.92857 D41 -3.02813 0.00000 -0.00078 0.00041 -0.00038 -3.02851 D42 -3.07577 0.00000 -0.00068 0.00037 -0.00031 -3.07608 D43 1.12272 -0.00001 -0.00065 0.00035 -0.00031 1.12241 D44 -0.97723 -0.00000 -0.00062 0.00033 -0.00029 -0.97752 D45 -0.96954 0.00001 -0.00082 0.00051 -0.00031 -0.96985 D46 -3.05423 0.00000 -0.00079 0.00049 -0.00030 -3.05454 D47 1.12901 0.00000 -0.00076 0.00047 -0.00029 1.12872 D48 -3.09985 0.00001 -0.00077 0.00059 -0.00018 -3.10003 D49 0.04713 0.00000 -0.00080 0.00049 -0.00032 0.04681 D50 1.12306 0.00001 -0.00082 0.00062 -0.00020 1.12286 D51 -2.01315 0.00001 -0.00085 0.00052 -0.00034 -2.01349 D52 -0.98947 0.00000 -0.00066 0.00047 -0.00019 -0.98966 D53 2.15751 -0.00000 -0.00069 0.00036 -0.00033 2.15718 D54 1.12695 -0.00000 -0.00050 0.00031 -0.00019 1.12676 D55 -0.97641 0.00000 -0.00051 0.00034 -0.00016 -0.97657 D56 -3.06427 0.00000 -0.00052 0.00034 -0.00017 -3.06444 D57 -1.07310 -0.00000 -0.00061 0.00026 -0.00035 -1.07346 D58 3.10672 -0.00000 -0.00063 0.00030 -0.00033 3.10639 D59 1.01886 -0.00000 -0.00064 0.00030 -0.00034 1.01852 D60 -3.11871 0.00000 -0.00053 0.00035 -0.00018 -3.11889 D61 1.06112 0.00001 -0.00054 0.00038 -0.00016 1.06096 D62 -1.02674 0.00001 -0.00055 0.00038 -0.00017 -1.02691 D63 1.93209 0.00001 0.00118 -0.00017 0.00101 1.93310 D64 -1.24186 0.00001 0.00127 -0.00016 0.00111 -1.24075 D65 -2.16804 -0.00000 0.00124 -0.00015 0.00109 -2.16694 D66 0.94120 -0.00000 0.00134 -0.00014 0.00120 0.94240 D67 -0.10575 -0.00000 0.00112 -0.00020 0.00092 -0.10483 D68 3.00349 -0.00000 0.00122 -0.00019 0.00103 3.00451 D69 -0.00096 0.00000 -0.00004 -0.00001 -0.00005 -0.00101 D70 -3.14143 -0.00000 -0.00003 -0.00008 -0.00011 -3.14154 D71 3.13547 0.00001 -0.00001 0.00009 0.00008 3.13555 D72 -0.00500 0.00000 -0.00000 0.00002 0.00002 -0.00498 D73 3.14087 0.00000 0.00005 0.00006 0.00010 3.14098 D74 0.00758 0.00000 0.00002 0.00009 0.00012 0.00769 D75 0.00431 -0.00000 0.00002 -0.00004 -0.00003 0.00428 D76 -3.12899 -0.00000 -0.00001 -0.00001 -0.00001 -3.12900 D77 -3.13835 -0.00001 0.00000 -0.00006 -0.00006 -3.13841 D78 0.00326 -0.00001 0.00003 -0.00007 -0.00004 0.00321 D79 0.00214 -0.00000 -0.00001 0.00001 -0.00000 0.00213 D80 -3.13944 0.00000 0.00001 -0.00000 0.00001 -3.13943 D81 -0.00089 0.00000 -0.00002 0.00004 0.00002 -0.00088 D82 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D83 3.13224 -0.00000 0.00000 -0.00000 0.00000 3.13225 D84 -0.00783 -0.00000 0.00003 -0.00004 -0.00001 -0.00784 D85 0.00105 -0.00000 -0.00032 0.00004 -0.00029 0.00076 D86 -3.13687 -0.00000 -0.00114 -0.00006 -0.00120 -3.13807 D87 3.13961 -0.00000 0.00030 0.00002 0.00031 3.13993 D88 0.00169 -0.00000 -0.00052 -0.00008 -0.00060 0.00109 D89 -3.06281 -0.00001 -0.00894 -0.00027 -0.00921 -3.07202 D90 0.07918 -0.00001 -0.00891 -0.00024 -0.00914 0.07004 D91 0.08193 -0.00001 -0.00958 -0.00025 -0.00983 0.07210 D92 -3.05927 -0.00001 -0.00955 -0.00022 -0.00977 -3.06903 D93 -3.14150 0.00000 -0.00000 0.00003 0.00002 -3.14148 D94 0.00165 -0.00000 0.00001 -0.00001 -0.00001 0.00164 D95 0.00008 0.00000 -0.00003 0.00003 0.00001 0.00008 D96 -3.13996 -0.00000 -0.00002 -0.00001 -0.00002 -3.13998 D97 3.14092 -0.00000 0.00002 -0.00005 -0.00003 3.14089 D98 -0.00224 0.00000 0.00001 -0.00001 0.00000 -0.00224 D99 -0.00217 -0.00000 -0.00000 -0.00001 -0.00002 -0.00219 D100 3.13785 0.00000 -0.00001 0.00003 0.00001 3.13786 D101 -3.13758 0.00000 -0.00050 0.00002 -0.00049 -3.13807 D102 0.00989 -0.00000 -0.00117 -0.00000 -0.00117 0.00871 D103 0.00362 -0.00000 -0.00053 -0.00002 -0.00055 0.00307 D104 -3.13210 -0.00000 -0.00120 -0.00004 -0.00124 -3.13334 D105 3.13837 -0.00000 0.00039 -0.00001 0.00038 3.13875 D106 -0.00141 -0.00000 0.00031 -0.00003 0.00028 -0.00113 D107 -0.00283 0.00000 0.00042 0.00002 0.00044 -0.00239 D108 3.14057 0.00000 0.00034 0.00001 0.00034 3.14091 D109 -0.00194 0.00000 0.00028 0.00001 0.00028 -0.00165 D110 -3.14067 -0.00000 -0.00006 -0.00001 -0.00006 -3.14074 D111 3.13388 0.00000 0.00093 0.00002 0.00096 3.13484 D112 -0.00485 0.00000 0.00060 0.00001 0.00061 -0.00424 D113 0.00038 -0.00000 -0.00006 -0.00001 -0.00007 0.00031 D114 -3.14009 -0.00000 -0.00016 -0.00001 -0.00017 -3.14026 D115 3.14014 -0.00000 0.00003 0.00000 0.00003 3.14017 D116 -0.00033 0.00000 -0.00008 0.00000 -0.00008 -0.00041 D117 -0.00058 -0.00000 0.00010 0.00000 0.00010 -0.00049 D118 -3.14111 -0.00000 -0.00006 -0.00002 -0.00008 -3.14119 D119 3.13816 0.00000 0.00043 0.00002 0.00045 3.13861 D120 -0.00237 -0.00000 0.00027 -0.00000 0.00027 -0.00210 D121 0.00136 0.00000 -0.00020 -0.00000 -0.00021 0.00115 D122 -3.14130 0.00000 -0.00005 0.00002 -0.00003 -3.14133 D123 -3.14135 -0.00000 -0.00010 -0.00000 -0.00010 -3.14145 D124 -0.00082 0.00000 0.00005 0.00002 0.00007 -0.00075 Item Value Threshold Converged? Maximum Force 0.000069 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.032905 0.000006 NO RMS Displacement 0.004987 0.000004 NO Predicted change in Energy=-1.720942D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752013 -1.713431 2.569711 2 9 0 -3.570155 -1.134788 1.736443 3 9 0 -7.010538 -1.116923 -1.434648 4 8 0 -0.872406 0.279204 -1.261331 5 7 0 -2.125971 2.043139 0.717491 6 7 0 1.548663 -1.019307 0.235217 7 7 0 -1.816159 2.738347 -0.399181 8 7 0 -3.473989 3.768876 0.728387 9 7 0 8.651664 0.950952 -1.668580 10 6 0 -1.560698 -0.213562 -0.138804 11 6 0 -0.888063 -1.564584 0.264067 12 6 0 -1.436449 0.804066 1.020031 13 6 0 -3.037877 -0.461400 -0.474966 14 6 0 -0.807876 -2.523067 -0.927274 15 6 0 0.477360 -1.384104 0.872913 16 6 0 -3.969320 -0.905525 0.465078 17 6 0 -3.518592 -0.252438 -1.770066 18 6 0 2.651472 -0.970282 1.059404 19 6 0 -5.304758 -1.133079 0.174894 20 6 0 -4.850322 -0.466957 -2.112760 21 6 0 -3.115007 2.669318 1.373743 22 6 0 2.404623 -1.315810 2.365874 23 6 0 -5.722459 -0.904252 -1.127815 24 6 0 3.946957 -0.565636 0.494313 25 6 0 -2.654896 3.761123 -0.349246 26 6 0 5.123047 -0.574734 1.260604 27 6 0 4.019112 -0.157303 -0.846200 28 6 0 6.333166 -0.185773 0.710510 29 6 0 5.224163 0.233386 -1.408211 30 6 0 6.391041 0.222042 -0.630907 31 6 0 7.636950 0.623668 -1.202977 32 1 0 -1.529096 -2.009060 1.031308 33 1 0 -0.378167 1.027705 1.176943 34 1 0 -1.859478 0.409674 1.943722 35 1 0 -0.154958 -2.114805 -1.700114 36 1 0 -1.799714 -2.689463 -1.355289 37 1 0 -0.406747 -3.487406 -0.604663 38 1 0 -1.068563 1.234707 -1.322677 39 1 0 -2.814443 0.081183 -2.523806 40 1 0 -5.990040 -1.476243 0.940698 41 1 0 -5.209749 -0.301311 -3.122094 42 1 0 -3.529754 2.298993 2.300950 43 1 0 3.087880 -1.355425 3.202172 44 1 0 -2.666648 4.523172 -1.116555 45 1 0 5.100708 -0.892622 2.297606 46 1 0 3.112091 -0.150157 -1.439936 47 1 0 7.235627 -0.197678 1.312204 48 1 0 5.267952 0.548391 -2.445399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439628 0.000000 3 F 8.754879 4.678928 0.000000 4 O 4.613698 4.273626 6.297292 0.000000 5 N 5.081862 3.636365 6.202958 2.932342 0.000000 6 N 2.562484 5.335665 8.721118 3.128476 4.807713 7 N 5.935331 4.758001 6.551097 2.771526 1.351390 8 N 7.162769 5.007130 6.407569 4.785920 2.189850 9 N 9.352355 12.857580 15.799854 9.556411 11.092503 10 C 3.864491 2.898815 5.674155 1.405927 2.479006 11 C 2.833372 3.089698 6.369516 2.393040 3.841051 12 C 3.678133 2.970708 6.386401 2.407953 1.449921 13 C 5.020050 2.372151 4.139171 2.419944 2.919973 14 C 3.913779 4.080795 6.380258 2.822850 5.029201 15 C 1.750146 4.146109 7.839951 3.023815 4.306678 16 C 5.231937 1.352132 3.592027 3.738308 3.486584 17 C 6.261488 3.616187 3.612966 2.746590 3.660192 18 C 2.537961 6.260519 9.979791 4.400539 5.658761 19 C 6.538840 2.333942 2.345329 4.868577 4.526308 20 C 7.407117 4.111105 2.355595 4.135880 4.661866 21 C 5.965960 3.848368 6.115378 4.205416 1.341999 22 C 1.711950 6.010568 10.155234 5.141945 5.875881 23 C 7.499684 3.590200 1.341090 4.994138 5.002698 24 C 3.978992 7.640275 11.139637 5.198297 6.613317 25 C 7.077999 5.399791 6.629106 4.016582 2.090253 26 C 4.702801 8.724211 12.441151 6.560093 7.726350 27 C 4.976336 8.076045 11.086944 4.928470 6.711864 28 C 6.077799 10.001447 13.547072 7.484959 8.747862 29 C 6.293972 9.439321 12.309019 6.098510 7.862460 30 C 6.766731 10.328154 13.492262 7.290977 8.813289 31 C 8.191310 11.718855 14.752363 8.516524 10.050757 32 H 2.767225 2.329698 6.076435 3.305085 4.107926 33 H 3.275811 3.895922 7.443667 2.598019 2.072925 34 H 3.423349 2.314032 6.346440 3.356143 2.059823 35 H 4.383504 4.943069 6.932908 2.537428 5.197904 36 H 4.782214 3.887195 5.443516 3.111545 5.176908 37 H 3.816591 4.585056 7.065275 3.851675 5.940601 38 H 5.211208 4.607677 6.391383 0.977357 2.435971 39 H 6.471798 4.494375 4.497659 2.324773 3.850879 40 H 6.940116 2.570144 2.610134 5.841293 5.231338 41 H 8.362615 5.195030 2.599142 4.755206 5.454223 42 H 5.874121 3.480108 6.143210 4.881690 2.131528 43 H 2.446314 6.821032 11.114631 6.186981 6.701352 44 H 8.010681 6.400659 7.126096 4.609938 3.131552 45 H 4.433838 8.692377 12.675264 7.051049 7.958665 46 H 4.908264 7.464000 10.168691 4.011541 6.074729 47 H 6.776141 10.854634 14.537655 8.520017 9.644400 48 H 7.117645 9.921342 12.432063 6.259270 8.179745 6 7 8 9 10 6 N 0.000000 7 N 5.083744 0.000000 8 N 6.956793 2.254285 0.000000 9 N 7.613079 10.694927 12.677445 0.000000 10 C 3.233766 2.974361 4.502501 10.391758 0.000000 11 C 2.497157 4.451570 5.945453 10.053329 1.562052 12 C 3.584901 2.428947 3.609256 10.441275 1.547224 13 C 4.674609 3.425890 4.419671 11.834898 1.535085 14 C 3.027533 5.383122 7.031211 10.104515 2.553868 15 C 1.299010 4.886006 6.495172 8.873045 2.558793 16 C 5.523940 4.319821 4.707942 12.933995 2.577780 17 C 5.503302 3.704376 4.734472 12.230028 2.548701 18 C 1.377634 5.986746 7.751805 6.865518 4.444176 19 C 6.854632 5.242884 5.261866 14.231068 3.868063 20 C 6.838501 4.734604 5.282868 13.583496 3.844781 21 C 6.054092 2.198871 1.324530 12.274488 3.607586 22 C 2.315228 6.472767 7.943140 7.774352 4.817897 23 C 7.398670 5.390604 5.508106 14.503435 4.333065 24 C 2.454539 6.702846 8.597281 5.395592 5.555092 25 C 6.392497 1.323648 1.353612 11.725016 4.127914 26 C 3.745034 7.866637 9.646722 4.833112 6.838218 27 C 2.831189 6.529549 8.604695 4.833743 5.624753 28 C 4.879769 8.728882 10.574491 3.511075 7.939470 29 C 4.216562 7.540498 9.629258 3.511475 6.917043 30 C 5.073434 8.587410 10.571023 2.592005 7.978851 31 C 6.467998 9.720042 11.707923 1.163420 9.296781 32 H 3.329560 4.966546 6.104009 10.940700 2.143356 33 H 2.964757 2.734645 4.159247 9.467879 2.161090 34 H 4.071413 3.303603 3.920195 11.127705 2.194221 35 H 2.801419 5.291985 7.178530 9.325044 2.833464 36 H 4.065804 5.511401 6.989639 11.071679 2.768944 37 H 3.258917 6.386601 7.989908 10.143261 3.502383 38 H 3.789127 1.916423 4.051537 9.730518 1.934226 39 H 5.278256 3.545579 4.960932 11.530808 2.710533 40 H 7.585416 6.081063 5.821242 15.069143 4.730619 41 H 7.580448 5.307564 5.865620 13.993557 4.714159 42 H 6.408486 3.228026 2.153282 12.882598 4.017775 43 H 3.359314 7.333370 8.685402 7.745921 5.837401 44 H 7.093322 2.103225 2.150482 11.881484 4.961428 45 H 4.109321 8.264360 9.885214 5.633710 7.125415 46 H 2.450686 5.806400 7.964729 5.652573 4.850971 47 H 5.846070 9.668707 11.435483 3.494222 8.915212 48 H 4.845253 7.692044 9.842052 3.494998 7.247855 11 12 13 14 15 11 C 0.000000 12 C 2.546117 0.000000 13 C 2.526833 2.530019 0.000000 14 C 1.531147 3.906010 3.070498 0.000000 15 C 1.505870 2.910738 3.876216 2.487919 0.000000 16 C 3.157358 3.105819 1.395892 3.814421 4.490915 17 C 3.574788 3.638154 1.397153 3.635112 4.922768 18 C 3.676148 4.456564 5.914554 4.280784 2.220989 19 C 4.438620 4.408017 2.451983 4.834128 5.829505 20 C 4.749062 4.804624 2.442817 4.687679 6.175726 21 C 4.910865 2.534134 3.636630 6.130122 5.439317 22 C 3.914238 4.589008 6.198483 4.756305 2.438840 23 C 5.073930 5.089350 2.798091 5.178215 6.532299 24 C 4.942502 5.579742 7.052536 5.334874 3.584876 25 C 5.644556 3.479039 4.241719 6.575457 6.146386 26 C 6.173032 6.707157 8.344203 6.615032 4.731574 27 C 5.224318 5.845527 7.073287 5.376172 4.123640 28 C 7.365227 7.838526 9.449749 7.690237 5.979367 29 C 6.586996 7.112368 8.343559 6.649423 5.509260 30 C 7.548401 8.020844 9.454940 7.710244 6.309739 31 C 8.922808 9.343493 10.754501 9.016265 7.720117 32 H 1.094139 2.814674 2.634489 2.149512 2.107492 33 H 2.795228 1.092975 3.467030 4.149742 2.577050 34 H 2.768137 1.089819 2.827975 4.236679 3.134498 35 H 2.167532 4.190611 3.542027 1.090991 2.748494 36 H 2.172274 4.240148 2.696716 1.092990 3.442951 37 H 2.164163 4.702834 4.012029 1.093129 2.718227 38 H 3.222789 2.410201 2.733787 3.787501 3.750822 39 H 3.767191 3.870428 2.131212 3.654770 4.951842 40 H 5.147407 5.093260 3.427722 5.607137 6.468411 41 H 5.633730 5.711117 3.427819 5.397214 7.033899 42 H 5.104376 2.873584 3.945557 6.409548 5.626851 43 H 4.948164 5.467604 7.200384 5.795914 3.498726 44 H 6.490783 4.462077 5.039386 7.289743 6.981309 45 H 6.360203 6.873526 8.608697 6.926006 4.862782 46 H 4.572249 5.258440 6.232988 4.610820 3.716679 47 H 8.304297 8.734629 10.431127 8.667216 6.875664 48 H 7.049991 7.551394 8.595875 6.975259 6.139666 16 17 18 19 20 16 C 0.000000 17 C 2.371824 0.000000 18 C 6.647729 6.825752 0.000000 19 C 1.385419 2.783665 8.006901 0.000000 20 C 2.759304 1.391748 8.160446 2.425612 0.000000 21 C 3.786163 4.310809 6.826257 4.548679 5.000325 22 C 6.663970 7.302139 1.373750 8.016754 8.568135 23 C 2.368715 2.386289 8.655115 1.387043 1.386350 24 C 7.923624 7.807684 1.470152 9.274603 9.175984 25 C 4.916140 4.344349 7.247623 5.590143 5.080013 26 C 9.133094 9.163338 2.511100 10.499031 10.528974 27 C 8.129842 7.594707 2.482479 9.430235 8.964760 28 C 10.330512 10.159470 3.780483 11.688693 11.537777 29 C 9.451267 8.763717 3.762536 10.734600 10.123345 30 C 10.479010 9.986172 4.273542 11.801584 11.359526 31 C 11.824818 11.204252 5.702108 13.132878 12.567781 32 H 2.737352 3.858952 4.307783 3.969435 4.826364 33 H 4.140110 4.492872 3.631045 5.472147 5.749463 34 H 2.892675 4.121077 4.799476 4.168789 5.115533 35 H 4.549700 3.845431 4.098893 5.567754 4.993207 36 H 3.347142 3.010926 5.347839 4.129059 3.849610 37 H 4.527955 4.637538 4.296247 5.490089 5.580575 38 H 4.023811 2.900759 4.937099 5.078827 4.221563 39 H 3.352725 1.084090 6.619759 3.867697 2.148073 40 H 2.152961 3.867039 8.657125 1.083433 3.411924 41 H 3.843377 2.165728 8.929235 3.401617 1.084150 42 H 3.719217 4.804487 7.101912 4.410201 5.373567 43 H 7.582754 8.341775 2.220415 8.924698 9.594422 44 H 5.802523 4.894828 7.949543 6.373433 5.537350 45 H 9.253309 9.552389 2.745529 10.622498 10.892911 46 H 7.371976 6.639684 2.670482 8.626538 7.997066 47 H 11.259196 11.187342 4.655674 12.626548 12.564754 48 H 9.793463 8.848771 4.629900 11.021591 10.174529 21 22 23 24 25 21 C 0.000000 22 C 6.879817 0.000000 23 C 5.082027 8.855772 0.000000 24 C 7.817267 2.538562 9.810381 0.000000 25 C 2.091035 7.664584 5.637537 7.938318 0.000000 26 C 8.854503 3.026656 11.110272 1.403735 9.049181 27 C 7.988341 3.777053 9.774224 1.403181 7.755218 28 C 9.892391 4.410291 12.216126 2.425908 9.873516 29 C 9.122215 4.959187 11.009150 2.426786 8.697466 30 C 10.018619 5.218928 12.175892 2.803587 9.717685 31 C 11.244054 6.623860 13.446709 4.232173 10.793265 32 H 4.951727 4.211390 4.844245 5.688496 6.038904 33 H 3.197486 3.827472 6.132359 4.659551 3.870958 34 H 2.647116 4.619314 5.107188 6.063555 4.137946 35 H 6.410798 4.870535 5.726259 4.903177 6.526949 36 H 6.155823 5.780175 4.315861 6.399680 6.584339 37 H 7.010993 4.630737 5.933226 5.357166 7.593456 38 H 3.676510 5.672174 5.125609 5.630109 3.137961 39 H 4.688249 7.286921 3.372896 7.432628 4.277397 40 H 5.063498 8.516291 2.162758 9.988612 6.341698 41 H 5.781448 9.440639 2.145590 9.848529 5.542502 42 H 1.081142 6.948945 5.179301 8.207999 3.150673 43 H 7.616924 1.080650 9.827229 2.948607 8.471783 44 H 3.136779 8.481675 6.228566 8.498861 1.081490 45 H 9.002162 2.729949 11.352294 2.165624 9.424042 46 H 7.392089 4.042703 8.872167 2.147310 7.053074 47 H 10.740534 5.069422 13.204732 3.408766 10.782159 48 H 9.452946 5.901037 11.164019 3.409983 8.802671 26 27 28 29 30 26 C 0.000000 27 C 2.414859 0.000000 28 C 1.385020 2.789085 0.000000 29 C 2.790315 1.385872 2.427871 0.000000 30 C 2.412566 2.411700 1.403233 1.402118 0.000000 31 C 3.718213 3.718327 2.452852 2.452749 1.428586 32 H 6.808882 6.143016 8.077279 7.522388 8.394601 33 H 5.730460 4.983314 6.836086 6.220938 7.052630 34 H 7.084586 6.531688 8.306309 7.838654 8.644939 35 H 6.244598 4.688694 7.185264 5.876576 7.032365 36 H 7.696726 6.366298 8.756696 7.607936 8.722961 37 H 6.522385 5.544020 7.619507 6.796847 7.744070 38 H 6.948629 5.296146 7.806228 6.372469 7.559743 39 H 8.817922 7.040506 9.706226 8.117075 9.399141 40 H 11.154181 10.252596 12.392727 11.584410 12.595446 41 H 11.227176 9.506435 12.163103 10.587248 11.876794 42 H 9.176687 8.539515 10.294695 9.729115 10.551383 43 H 2.919088 4.323426 4.255391 5.323877 5.300167 44 H 9.608271 8.165741 10.320319 8.986224 10.038790 45 H 1.084862 3.405005 2.130132 3.875076 3.388750 46 H 3.393689 1.084094 3.873113 2.146849 3.397730 47 H 2.146585 3.873797 1.084718 3.410639 2.159901 48 H 3.875160 2.148264 3.410782 1.084852 2.158752 31 32 33 34 35 31 C 0.000000 32 H 9.794880 0.000000 33 H 8.370744 3.250814 0.000000 34 H 10.006480 2.606132 1.778818 0.000000 35 H 8.274068 3.059429 4.266457 4.749308 0.000000 36 H 10.002533 2.496403 4.717026 4.526775 1.776052 37 H 9.053175 2.474182 4.853985 4.877697 1.774104 38 H 8.727751 4.034273 2.601460 3.460576 3.492329 39 H 10.548483 4.319730 4.530661 4.580248 3.545941 40 H 13.953487 4.493565 6.149689 4.650191 6.436601 41 H 13.022145 5.806407 6.602438 6.114925 5.555331 42 H 11.822838 4.916700 3.579394 2.546951 6.846852 43 H 6.634470 5.143574 4.668442 5.401446 5.926641 44 H 11.017156 6.969748 4.766085 5.190153 7.121227 45 H 4.581020 6.841362 5.912835 7.089809 6.715469 46 H 4.596662 5.577022 4.518552 6.039789 3.821144 47 H 2.676155 8.954349 7.712958 9.137211 8.207934 48 H 2.676084 8.051577 6.725307 8.371611 6.087365 36 37 38 39 40 36 H 0.000000 37 H 1.772148 0.000000 38 H 3.991836 4.822022 0.000000 39 H 3.173576 4.713272 2.412764 0.000000 40 H 4.929735 6.132379 6.057479 4.951038 0.000000 41 H 4.522522 6.289474 4.769348 2.498347 4.300651 42 H 6.422290 7.188753 4.507864 5.358043 4.706983 43 H 6.814594 5.590148 6.667763 8.347940 9.356147 44 H 7.268471 8.338977 3.662017 4.661917 7.160321 45 H 8.011748 6.744489 7.462699 9.319009 11.188677 46 H 5.530015 4.921091 4.405618 6.029271 9.501300 47 H 9.744840 8.538301 8.829150 10.760885 13.292517 48 H 7.850091 7.202650 6.471704 8.096267 11.929256 41 42 43 44 45 41 H 0.000000 42 H 6.244467 0.000000 43 H 10.486093 7.613150 0.000000 44 H 5.810782 4.167885 9.291066 0.000000 45 H 11.663118 9.201700 2.254751 10.065741 0.000000 46 H 8.491497 8.006664 4.796084 7.438979 4.298263 47 H 13.212158 11.095242 4.702783 11.235672 2.451906 48 H 10.533856 10.148500 6.346045 8.973438 4.959897 46 47 48 46 H 0.000000 47 H 4.957830 0.000000 48 H 2.479246 4.306732 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2737837 0.0624179 0.0594985 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.4929496603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000041 -0.000280 0.000076 Rot= 1.000000 -0.000197 -0.000019 0.000020 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41895507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1085. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2422 916. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2423 659. Error on total polarization charges = 0.01053 SCF Done: E(RAPF) = -1794.20956960 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000047818 0.000005773 -0.000079230 2 9 -0.000003124 0.000007229 -0.000010642 3 9 0.000012521 0.000002371 0.000012847 4 8 0.000062652 0.000000520 -0.000019781 5 7 0.000034687 -0.000010337 0.000069588 6 7 0.000041838 0.000006192 0.000007868 7 7 0.000017215 0.000011013 -0.000033827 8 7 0.000059593 -0.000046557 -0.000014664 9 7 -0.000026442 -0.000005429 0.000004418 10 6 -0.000023901 -0.000013916 0.000045925 11 6 -0.000003244 -0.000011962 -0.000017845 12 6 -0.000011468 0.000018985 -0.000008729 13 6 -0.000014125 0.000017535 -0.000103605 14 6 0.000001312 -0.000031387 -0.000040732 15 6 -0.000003926 -0.000014640 0.000105412 16 6 -0.000055798 -0.000029110 0.000068253 17 6 0.000017369 0.000005430 0.000023848 18 6 -0.000081111 -0.000014813 -0.000028239 19 6 0.000058846 0.000005515 0.000041053 20 6 -0.000044391 -0.000014941 0.000022758 21 6 -0.000051177 -0.000015738 -0.000008338 22 6 0.000059924 0.000005487 0.000031927 23 6 -0.000000983 0.000020120 -0.000075237 24 6 0.000045428 0.000000892 0.000014411 25 6 -0.000054929 0.000040177 0.000033758 26 6 0.000030857 0.000010071 -0.000007857 27 6 -0.000006204 0.000018412 -0.000067058 28 6 -0.000044729 -0.000022872 0.000037463 29 6 -0.000005854 -0.000010641 0.000037204 30 6 0.000004511 0.000013104 -0.000045755 31 6 0.000021884 0.000008969 0.000002631 32 1 0.000018984 -0.000002484 0.000002505 33 1 0.000003608 -0.000008987 -0.000008230 34 1 -0.000004926 0.000004574 0.000002590 35 1 -0.000002273 0.000009094 0.000007238 36 1 0.000004403 0.000008060 0.000000738 37 1 -0.000009423 0.000005397 -0.000002773 38 1 -0.000022787 0.000016308 -0.000007399 39 1 0.000010061 0.000003193 0.000010180 40 1 -0.000009044 -0.000004832 -0.000003073 41 1 -0.000005474 0.000005047 -0.000002794 42 1 0.000001948 0.000014176 0.000013878 43 1 0.000012398 -0.000007509 -0.000008622 44 1 0.000005766 -0.000000723 0.000001494 45 1 -0.000005328 -0.000003655 0.000003937 46 1 0.000006969 0.000001168 0.000005488 47 1 0.000009675 -0.000000899 0.000002225 48 1 -0.000003966 0.000006617 -0.000015207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105412 RMS 0.000029252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062937 RMS 0.000013929 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= -2.01D-07 DEPred=-1.72D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.96D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00029 0.00236 0.00349 0.00417 0.00736 Eigenvalues --- 0.00768 0.00979 0.01284 0.01494 0.01525 Eigenvalues --- 0.01766 0.01790 0.01974 0.02006 0.02049 Eigenvalues --- 0.02063 0.02125 0.02132 0.02160 0.02169 Eigenvalues --- 0.02172 0.02179 0.02193 0.02203 0.02207 Eigenvalues --- 0.02228 0.02236 0.02261 0.02268 0.02279 Eigenvalues --- 0.02406 0.02497 0.02512 0.02906 0.03379 Eigenvalues --- 0.03849 0.04652 0.04828 0.04980 0.05337 Eigenvalues --- 0.05584 0.05603 0.05676 0.05788 0.05973 Eigenvalues --- 0.06698 0.07819 0.08623 0.09381 0.12951 Eigenvalues --- 0.14880 0.15966 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16006 0.16008 Eigenvalues --- 0.16044 0.16092 0.16127 0.16633 0.17043 Eigenvalues --- 0.17507 0.18891 0.19144 0.22012 0.22266 Eigenvalues --- 0.22620 0.23148 0.23642 0.23757 0.24040 Eigenvalues --- 0.24292 0.24690 0.24854 0.25001 0.25015 Eigenvalues --- 0.25051 0.25371 0.25533 0.25851 0.26580 Eigenvalues --- 0.26803 0.27787 0.28540 0.29228 0.31253 Eigenvalues --- 0.31479 0.32110 0.33590 0.33942 0.34441 Eigenvalues --- 0.34483 0.34519 0.34648 0.34820 0.35071 Eigenvalues --- 0.35386 0.35400 0.35445 0.35484 0.35498 Eigenvalues --- 0.35545 0.35610 0.35863 0.35946 0.36269 Eigenvalues --- 0.36804 0.40267 0.41308 0.41590 0.42319 Eigenvalues --- 0.42769 0.42920 0.44727 0.45402 0.46295 Eigenvalues --- 0.46564 0.46675 0.47422 0.47510 0.47539 Eigenvalues --- 0.48052 0.48323 0.49221 0.51763 0.52651 Eigenvalues --- 0.52893 0.55016 0.56385 0.60604 0.62688 Eigenvalues --- 0.63979 0.72016 1.26376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.76362774D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.03308 -1.03308 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00537281 RMS(Int)= 0.00001362 Iteration 2 RMS(Cart)= 0.00002281 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30730 -0.00006 -0.00003 -0.00013 -0.00016 3.30714 R2 3.23512 0.00005 -0.00009 0.00008 -0.00001 3.23510 R3 2.55516 -0.00001 -0.00001 -0.00002 -0.00004 2.55512 R4 2.53429 -0.00002 0.00009 -0.00002 0.00007 2.53436 R5 2.65682 0.00005 -0.00000 0.00007 0.00007 2.65688 R6 1.84694 0.00002 0.00001 0.00002 0.00002 1.84696 R7 2.55376 0.00005 0.00002 0.00004 0.00006 2.55381 R8 2.73995 -0.00001 0.00006 -0.00002 0.00004 2.74000 R9 2.53601 0.00001 -0.00007 0.00001 -0.00005 2.53596 R10 2.45477 0.00002 -0.00002 0.00003 0.00000 2.45478 R11 2.60335 -0.00004 0.00005 -0.00006 -0.00000 2.60335 R12 2.50133 0.00002 -0.00002 0.00002 0.00000 2.50133 R13 2.50300 -0.00003 0.00005 -0.00003 0.00002 2.50302 R14 2.55796 -0.00004 0.00001 -0.00004 -0.00004 2.55792 R15 2.19854 -0.00003 -0.00001 -0.00001 -0.00002 2.19853 R16 2.95185 0.00003 -0.00011 0.00004 -0.00007 2.95178 R17 2.92383 0.00002 -0.00003 0.00003 -0.00000 2.92383 R18 2.90089 0.00003 -0.00002 0.00004 0.00002 2.90091 R19 2.89345 0.00003 -0.00001 0.00004 0.00003 2.89348 R20 2.84568 0.00002 -0.00001 0.00003 0.00002 2.84570 R21 2.06762 -0.00001 0.00001 -0.00000 0.00001 2.06763 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00002 -0.00000 0.00002 2.05948 R24 2.63785 0.00005 -0.00002 0.00006 0.00004 2.63790 R25 2.64024 -0.00003 -0.00001 -0.00004 -0.00005 2.64019 R26 2.06167 -0.00001 0.00000 -0.00001 -0.00001 2.06167 R27 2.06545 -0.00001 0.00003 -0.00001 0.00001 2.06547 R28 2.06571 -0.00001 0.00002 -0.00001 0.00000 2.06572 R29 2.61806 -0.00004 0.00007 -0.00005 0.00002 2.61808 R30 2.63002 0.00003 -0.00000 0.00004 0.00004 2.63006 R31 2.04863 0.00000 -0.00000 0.00000 0.00000 2.04863 R32 2.59601 0.00001 0.00002 0.00001 0.00003 2.59604 R33 2.77819 0.00003 -0.00001 0.00005 0.00004 2.77822 R34 2.62113 0.00004 -0.00008 0.00006 -0.00002 2.62111 R35 2.04739 0.00001 -0.00001 0.00001 -0.00000 2.04739 R36 2.61982 -0.00003 0.00001 -0.00004 -0.00004 2.61979 R37 2.04875 0.00001 -0.00001 0.00001 -0.00001 2.04874 R38 2.04306 0.00000 0.00001 0.00000 0.00001 2.04307 R39 2.04213 0.00000 -0.00003 0.00000 -0.00003 2.04211 R40 2.65267 -0.00000 0.00003 -0.00001 0.00002 2.65270 R41 2.65163 0.00004 -0.00004 0.00004 -0.00000 2.65163 R42 2.04372 0.00000 0.00000 0.00000 0.00001 2.04373 R43 2.61731 -0.00004 0.00000 -0.00003 -0.00003 2.61728 R44 2.05009 0.00001 0.00001 0.00000 0.00002 2.05011 R45 2.61892 -0.00002 0.00003 -0.00002 0.00001 2.61893 R46 2.04864 -0.00001 0.00000 -0.00001 -0.00001 2.04863 R47 2.65173 0.00003 -0.00004 0.00004 -0.00000 2.65172 R48 2.04982 0.00001 -0.00000 0.00001 0.00001 2.04983 R49 2.64962 -0.00000 -0.00003 -0.00000 -0.00003 2.64959 R50 2.05007 0.00001 -0.00001 0.00002 0.00001 2.05008 R51 2.69964 -0.00001 0.00003 -0.00001 0.00002 2.69966 A1 1.56315 0.00001 0.00000 0.00003 0.00004 1.56318 A2 1.86974 -0.00001 0.00013 -0.00008 0.00005 1.86979 A3 2.09789 0.00001 -0.00007 0.00004 -0.00003 2.09786 A4 1.91027 -0.00001 0.00001 -0.00000 0.00000 1.91028 A5 2.27469 -0.00001 0.00006 -0.00004 0.00002 2.27471 A6 1.95680 0.00001 0.00004 -0.00001 0.00003 1.95683 A7 1.79370 -0.00001 0.00002 -0.00001 0.00001 1.79371 A8 1.79173 0.00004 0.00002 0.00005 0.00006 1.79179 A9 1.87366 -0.00001 0.00002 -0.00004 -0.00002 1.87364 A10 1.90516 0.00000 0.00008 -0.00005 0.00003 1.90518 A11 1.93140 0.00001 -0.00005 0.00004 -0.00001 1.93139 A12 1.91889 0.00000 0.00003 0.00000 0.00003 1.91892 A13 1.90838 0.00001 0.00005 0.00001 0.00005 1.90843 A14 1.92568 -0.00001 -0.00011 0.00004 -0.00008 1.92560 A15 1.94260 -0.00001 -0.00003 0.00001 -0.00002 1.94258 A16 1.97259 -0.00000 0.00012 -0.00004 0.00008 1.97267 A17 1.85451 0.00001 0.00008 -0.00000 0.00008 1.85458 A18 1.91997 0.00001 0.00005 0.00003 0.00008 1.92006 A19 1.89863 0.00000 -0.00012 0.00004 -0.00008 1.89854 A20 1.87172 -0.00001 -0.00011 -0.00004 -0.00015 1.87157 A21 1.94722 0.00003 0.00005 0.00005 0.00009 1.94731 A22 1.89184 0.00000 -0.00008 0.00005 -0.00003 1.89181 A23 1.87708 -0.00002 0.00003 -0.00007 -0.00004 1.87705 A24 1.89638 -0.00001 0.00011 -0.00007 0.00004 1.89642 A25 1.94509 -0.00000 -0.00008 0.00002 -0.00006 1.94503 A26 1.90521 0.00001 -0.00003 0.00002 -0.00001 1.90520 A27 2.14838 -0.00003 0.00001 -0.00008 -0.00007 2.14830 A28 2.10590 0.00002 -0.00001 0.00005 0.00004 2.10594 A29 2.02890 0.00001 0.00000 0.00003 0.00004 2.02893 A30 1.92651 -0.00001 0.00004 -0.00005 -0.00000 1.92651 A31 1.93100 -0.00000 0.00000 -0.00002 -0.00002 1.93098 A32 1.91966 0.00000 0.00005 -0.00000 0.00004 1.91970 A33 1.89932 0.00001 -0.00004 0.00002 -0.00003 1.89929 A34 1.89608 0.00001 -0.00003 0.00004 0.00001 1.89609 A35 1.89048 0.00000 -0.00002 0.00001 -0.00000 1.89047 A36 1.98162 0.00000 -0.00001 0.00001 -0.00001 1.98162 A37 2.10800 0.00002 -0.00020 0.00007 -0.00013 2.10787 A38 2.19317 -0.00002 0.00022 -0.00008 0.00014 2.19331 A39 2.08308 0.00001 0.00002 -0.00000 0.00002 2.08310 A40 2.04166 0.00001 -0.00002 0.00004 0.00002 2.04168 A41 2.15844 -0.00002 0.00000 -0.00004 -0.00004 2.15840 A42 2.13462 -0.00000 -0.00001 -0.00000 -0.00001 2.13461 A43 2.05673 -0.00001 0.00003 -0.00004 -0.00000 2.05673 A44 2.09180 0.00002 -0.00002 0.00004 0.00002 2.09182 A45 2.00002 0.00001 -0.00010 0.00004 -0.00005 1.99997 A46 2.07743 0.00001 -0.00005 0.00002 -0.00004 2.07740 A47 2.20573 -0.00002 0.00015 -0.00006 0.00009 2.20582 A48 2.04868 0.00001 -0.00002 0.00002 -0.00001 2.04868 A49 2.11025 0.00001 -0.00008 0.00004 -0.00004 2.11021 A50 2.12425 -0.00001 0.00011 -0.00006 0.00005 2.12430 A51 2.06649 -0.00000 -0.00000 -0.00002 -0.00002 2.06647 A52 2.12107 0.00001 -0.00002 0.00001 -0.00001 2.12106 A53 2.09562 -0.00000 0.00003 0.00000 0.00003 2.09565 A54 1.92712 -0.00001 -0.00001 -0.00002 -0.00003 1.92708 A55 2.14395 0.00002 0.00002 0.00006 0.00008 2.14402 A56 2.21210 -0.00001 -0.00001 -0.00004 -0.00004 2.21206 A57 1.92316 -0.00003 0.00006 -0.00008 -0.00001 1.92315 A58 2.10562 0.00003 -0.00017 0.00007 -0.00010 2.10552 A59 2.25440 0.00000 0.00011 0.00001 0.00012 2.25452 A60 2.06913 -0.00002 0.00001 -0.00004 -0.00003 2.06910 A61 2.08483 0.00001 -0.00004 0.00003 -0.00002 2.08482 A62 2.12922 0.00001 0.00003 0.00001 0.00004 2.12927 A63 2.12548 -0.00002 0.00016 -0.00005 0.00011 2.12559 A64 2.08589 0.00001 -0.00004 0.00002 -0.00002 2.08587 A65 2.07181 0.00001 -0.00012 0.00003 -0.00009 2.07172 A66 2.00192 -0.00001 -0.00003 -0.00001 -0.00005 2.00188 A67 2.12302 -0.00000 0.00006 -0.00003 0.00003 2.12305 A68 2.15823 0.00001 -0.00003 0.00004 0.00002 2.15825 A69 2.10993 -0.00000 0.00004 -0.00001 0.00003 2.10996 A70 2.10187 -0.00000 0.00019 -0.00003 0.00015 2.10202 A71 2.07138 0.00001 -0.00022 0.00004 -0.00018 2.07120 A72 2.11083 -0.00002 0.00009 -0.00004 0.00005 2.11088 A73 2.07386 0.00001 -0.00001 0.00001 0.00000 2.07386 A74 2.09849 0.00001 -0.00008 0.00003 -0.00005 2.09844 A75 2.09132 0.00000 0.00006 -0.00000 0.00006 2.09138 A76 2.09846 0.00000 -0.00007 0.00002 -0.00005 2.09841 A77 2.09340 -0.00000 0.00000 -0.00001 -0.00001 2.09339 A78 2.09041 0.00001 0.00002 0.00002 0.00003 2.09044 A79 2.09979 -0.00001 -0.00003 -0.00002 -0.00005 2.09974 A80 2.09299 0.00000 0.00002 0.00000 0.00002 2.09300 A81 2.09207 0.00000 -0.00008 0.00000 -0.00008 2.09199 A82 2.09495 -0.00000 0.00006 -0.00000 0.00006 2.09500 A83 2.09617 0.00000 0.00002 0.00000 0.00003 2.09619 A84 3.14139 0.00001 -0.00009 0.00006 -0.00003 3.14136 A85 3.14131 0.00000 0.00006 0.00003 0.00008 3.14140 D1 0.00679 -0.00000 -0.00002 0.00002 0.00000 0.00679 D2 3.11980 -0.00000 0.00008 0.00001 0.00009 3.11989 D3 -0.00400 0.00000 0.00018 -0.00002 0.00016 -0.00384 D4 3.13511 0.00000 0.00103 0.00006 0.00109 3.13619 D5 -2.80291 -0.00001 0.00105 -0.00079 0.00026 -2.80265 D6 -0.72360 -0.00001 0.00113 -0.00083 0.00030 -0.72330 D7 1.39890 -0.00002 0.00101 -0.00079 0.00021 1.39911 D8 3.11523 -0.00000 -0.00003 -0.00015 -0.00017 3.11506 D9 -0.00157 0.00000 -0.00000 0.00002 0.00002 -0.00156 D10 -0.98101 0.00000 -0.00037 0.00017 -0.00021 -0.98122 D11 1.10636 0.00000 -0.00027 0.00015 -0.00012 1.10624 D12 -3.11908 0.00000 -0.00032 0.00016 -0.00016 -3.11924 D13 2.12992 -0.00001 -0.00041 -0.00004 -0.00045 2.12947 D14 -2.06589 -0.00001 -0.00030 -0.00006 -0.00035 -2.06625 D15 -0.00815 -0.00001 -0.00036 -0.00005 -0.00040 -0.00855 D16 -0.00334 -0.00001 -0.00004 0.00001 -0.00003 -0.00337 D17 -3.13871 0.00001 -0.00002 0.00010 0.00008 -3.13863 D18 -3.11684 0.00000 -0.00000 0.00020 0.00019 -3.11664 D19 0.03098 0.00001 0.00001 0.00029 0.00030 0.03128 D20 -0.00753 -0.00000 -0.00014 -0.00003 -0.00017 -0.00770 D21 -3.11890 0.00000 -0.00024 -0.00002 -0.00026 -3.11916 D22 0.00443 -0.00000 0.00029 0.00001 0.00030 0.00473 D23 -3.13493 -0.00000 -0.00028 -0.00000 -0.00028 -3.13522 D24 0.00608 -0.00000 0.00004 -0.00004 -0.00000 0.00608 D25 -3.14007 -0.00000 -0.00003 0.00001 -0.00002 -3.14009 D26 0.00655 0.00001 0.00005 -0.00003 0.00002 0.00657 D27 -3.14157 -0.00001 0.00004 -0.00012 -0.00009 3.14153 D28 -0.00803 -0.00000 -0.00006 0.00005 -0.00001 -0.00804 D29 3.13823 -0.00000 0.00001 -0.00000 0.00000 3.13823 D30 -0.92412 -0.00000 0.00036 0.00006 0.00041 -0.92370 D31 1.24672 0.00000 0.00049 0.00008 0.00057 1.24729 D32 -2.98839 -0.00001 0.00047 0.00001 0.00048 -2.98792 D33 -2.99458 -0.00000 0.00024 0.00014 0.00038 -2.99421 D34 -0.82374 0.00001 0.00037 0.00016 0.00053 -0.82321 D35 1.22432 -0.00000 0.00035 0.00009 0.00044 1.22476 D36 1.17197 0.00000 0.00033 0.00009 0.00042 1.17239 D37 -2.94038 0.00001 0.00047 0.00011 0.00058 -2.93980 D38 -0.89231 -0.00000 0.00045 0.00004 0.00048 -0.89183 D39 1.15612 0.00001 -0.00040 0.00034 -0.00007 1.15605 D40 -0.92857 0.00000 -0.00040 0.00029 -0.00011 -0.92869 D41 -3.02851 0.00001 -0.00039 0.00030 -0.00009 -3.02860 D42 -3.07608 0.00000 -0.00032 0.00027 -0.00005 -3.07614 D43 1.12241 -0.00001 -0.00032 0.00021 -0.00010 1.12231 D44 -0.97752 -0.00000 -0.00030 0.00022 -0.00008 -0.97760 D45 -0.96985 0.00001 -0.00032 0.00030 -0.00002 -0.96986 D46 -3.05454 -0.00000 -0.00031 0.00025 -0.00007 -3.05460 D47 1.12872 0.00000 -0.00030 0.00026 -0.00004 1.12867 D48 -3.10003 0.00001 -0.00018 0.00028 0.00009 -3.09994 D49 0.04681 0.00000 -0.00033 0.00024 -0.00009 0.04672 D50 1.12286 0.00001 -0.00021 0.00029 0.00009 1.12294 D51 -2.01349 0.00001 -0.00035 0.00026 -0.00009 -2.01358 D52 -0.98966 0.00001 -0.00020 0.00026 0.00007 -0.98959 D53 2.15718 0.00000 -0.00034 0.00023 -0.00011 2.15707 D54 1.12676 -0.00000 -0.00019 0.00033 0.00013 1.12690 D55 -0.97657 0.00000 -0.00017 0.00035 0.00018 -0.97639 D56 -3.06444 0.00000 -0.00018 0.00035 0.00017 -3.06427 D57 -1.07346 -0.00000 -0.00036 0.00034 -0.00002 -1.07348 D58 3.10639 0.00000 -0.00034 0.00037 0.00003 3.10642 D59 1.01852 0.00000 -0.00035 0.00037 0.00002 1.01854 D60 -3.11889 0.00000 -0.00019 0.00036 0.00017 -3.11872 D61 1.06096 0.00001 -0.00017 0.00038 0.00021 1.06117 D62 -1.02691 0.00001 -0.00017 0.00038 0.00020 -1.02671 D63 1.93310 0.00000 0.00104 -0.00044 0.00061 1.93370 D64 -1.24075 -0.00000 0.00115 -0.00045 0.00070 -1.24005 D65 -2.16694 -0.00000 0.00113 -0.00043 0.00071 -2.16624 D66 0.94240 -0.00001 0.00124 -0.00044 0.00080 0.94320 D67 -0.10483 -0.00000 0.00095 -0.00039 0.00056 -0.10426 D68 3.00451 -0.00000 0.00106 -0.00040 0.00066 3.00517 D69 -0.00101 0.00000 -0.00005 -0.00002 -0.00007 -0.00108 D70 -3.14154 -0.00000 -0.00011 -0.00003 -0.00015 3.14150 D71 3.13555 0.00001 0.00008 0.00002 0.00010 3.13565 D72 -0.00498 0.00000 0.00002 0.00000 0.00002 -0.00495 D73 3.14098 0.00000 0.00010 0.00002 0.00012 3.14110 D74 0.00769 0.00000 0.00012 0.00002 0.00014 0.00783 D75 0.00428 -0.00000 -0.00003 -0.00002 -0.00004 0.00424 D76 -3.12900 -0.00000 -0.00001 -0.00001 -0.00003 -3.12903 D77 -3.13841 -0.00000 -0.00006 -0.00001 -0.00007 -3.13849 D78 0.00321 -0.00000 -0.00005 -0.00002 -0.00007 0.00314 D79 0.00213 -0.00000 -0.00000 0.00001 0.00000 0.00213 D80 -3.13943 0.00000 0.00001 -0.00001 0.00001 -3.13942 D81 -0.00088 0.00000 0.00002 0.00002 0.00004 -0.00084 D82 -3.14096 0.00000 0.00000 -0.00001 -0.00000 -3.14096 D83 3.13225 0.00000 0.00000 0.00002 0.00002 3.13227 D84 -0.00784 -0.00000 -0.00001 -0.00001 -0.00002 -0.00786 D85 0.00076 -0.00000 -0.00030 0.00000 -0.00029 0.00047 D86 -3.13807 -0.00000 -0.00124 -0.00008 -0.00132 -3.13939 D87 3.13993 0.00000 0.00032 0.00002 0.00034 3.14027 D88 0.00109 -0.00000 -0.00062 -0.00006 -0.00068 0.00041 D89 -3.07202 -0.00001 -0.00951 -0.00018 -0.00969 -3.08170 D90 0.07004 -0.00001 -0.00945 -0.00017 -0.00961 0.06042 D91 0.07210 -0.00001 -0.01016 -0.00019 -0.01035 0.06175 D92 -3.06903 -0.00001 -0.01009 -0.00018 -0.01027 -3.07931 D93 -3.14148 0.00000 0.00002 0.00001 0.00003 -3.14145 D94 0.00164 -0.00000 -0.00001 -0.00000 -0.00001 0.00163 D95 0.00008 0.00000 0.00001 0.00002 0.00003 0.00011 D96 -3.13998 -0.00000 -0.00002 0.00001 -0.00001 -3.13999 D97 3.14089 -0.00000 -0.00003 -0.00002 -0.00005 3.14084 D98 -0.00224 0.00000 0.00000 -0.00001 -0.00001 -0.00225 D99 -0.00219 0.00000 -0.00002 0.00000 -0.00001 -0.00220 D100 3.13786 0.00000 0.00001 0.00001 0.00003 3.13789 D101 -3.13807 0.00000 -0.00050 -0.00000 -0.00051 -3.13858 D102 0.00871 -0.00000 -0.00121 -0.00003 -0.00124 0.00747 D103 0.00307 -0.00000 -0.00057 -0.00001 -0.00058 0.00249 D104 -3.13334 -0.00000 -0.00128 -0.00004 -0.00131 -3.13465 D105 3.13875 0.00000 0.00039 0.00001 0.00040 3.13916 D106 -0.00113 -0.00000 0.00029 -0.00000 0.00029 -0.00084 D107 -0.00239 0.00000 0.00046 0.00002 0.00048 -0.00192 D108 3.14091 0.00000 0.00036 0.00000 0.00036 3.14127 D109 -0.00165 0.00000 0.00029 -0.00000 0.00029 -0.00136 D110 -3.14074 -0.00000 -0.00007 -0.00001 -0.00008 -3.14082 D111 3.13484 0.00000 0.00099 0.00003 0.00102 3.13586 D112 -0.00424 0.00000 0.00063 0.00001 0.00064 -0.00360 D113 0.00031 -0.00000 -0.00007 -0.00002 -0.00009 0.00022 D114 -3.14026 -0.00000 -0.00018 -0.00002 -0.00020 -3.14046 D115 3.14017 0.00000 0.00003 -0.00000 0.00003 3.14020 D116 -0.00041 0.00000 -0.00008 -0.00000 -0.00008 -0.00049 D117 -0.00049 -0.00000 0.00010 0.00000 0.00011 -0.00038 D118 -3.14119 -0.00000 -0.00008 -0.00001 -0.00009 -3.14128 D119 3.13861 0.00000 0.00046 0.00002 0.00048 3.13909 D120 -0.00210 -0.00000 0.00028 0.00000 0.00028 -0.00181 D121 0.00115 0.00000 -0.00021 0.00000 -0.00021 0.00094 D122 -3.14133 0.00000 -0.00003 0.00002 -0.00001 -3.14134 D123 -3.14145 0.00000 -0.00010 0.00000 -0.00010 -3.14155 D124 -0.00075 0.00000 0.00008 0.00002 0.00009 -0.00066 Item Value Threshold Converged? Maximum Force 0.000063 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.035560 0.000006 NO RMS Displacement 0.005373 0.000004 NO Predicted change in Energy=-1.382012D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751805 -1.717280 2.567504 2 9 0 -3.569431 -1.135687 1.736143 3 9 0 -7.011480 -1.114468 -1.433131 4 8 0 -0.872787 0.279694 -1.261956 5 7 0 -2.125170 2.042569 0.718729 6 7 0 1.548606 -1.019358 0.234278 7 7 0 -1.815449 2.738662 -0.397453 8 7 0 -3.473037 3.768365 0.731128 9 7 0 8.651940 0.951404 -1.667629 10 6 0 -1.560689 -0.213725 -0.139433 11 6 0 -0.888128 -1.565111 0.262184 12 6 0 -1.435805 0.803085 1.020048 13 6 0 -3.038088 -0.460990 -0.475109 14 6 0 -0.808133 -2.522549 -0.930029 15 6 0 0.477295 -1.385366 0.871275 16 6 0 -3.969173 -0.905477 0.465151 17 6 0 -3.519400 -0.250917 -1.769781 18 6 0 2.651289 -0.971191 1.058683 19 6 0 -5.304846 -1.132373 0.175489 20 6 0 -4.851395 -0.464771 -2.111933 21 6 0 -3.114078 2.668259 1.375585 22 6 0 2.404363 -1.319022 2.364545 23 6 0 -5.723124 -0.902474 -1.126835 24 6 0 3.946804 -0.565708 0.494209 25 6 0 -2.654109 3.761458 -0.346611 26 6 0 5.120866 -0.564596 1.263678 27 6 0 4.021092 -0.166872 -0.849042 28 6 0 6.331059 -0.175577 0.713829 29 6 0 5.226247 0.223887 -1.410794 30 6 0 6.391132 0.222345 -0.630458 31 6 0 7.637137 0.624098 -1.202259 32 1 0 -1.529106 -2.010311 1.029059 33 1 0 -0.377429 1.026401 1.176783 34 1 0 -1.858608 0.408094 1.943600 35 1 0 -0.155157 -2.113712 -1.702510 36 1 0 -1.800018 -2.688334 -1.358193 37 1 0 -0.407209 -3.487279 -0.608324 38 1 0 -1.068573 1.235340 -1.322461 39 1 0 -2.815530 0.083028 -2.523638 40 1 0 -5.989817 -1.475845 0.941430 41 1 0 -5.211296 -0.298262 -3.120951 42 1 0 -3.528738 2.297315 2.302591 43 1 0 3.087617 -1.360819 3.200723 44 1 0 -2.665912 4.524139 -1.113296 45 1 0 5.096919 -0.873805 2.303275 46 1 0 3.115645 -0.167264 -1.445209 47 1 0 7.231880 -0.179497 1.318086 48 1 0 5.271614 0.531313 -2.450190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438749 0.000000 3 F 8.754260 4.678937 0.000000 4 O 4.614323 4.273616 6.297344 0.000000 5 N 5.082462 3.636252 6.202693 2.932457 0.000000 6 N 2.562407 5.335113 8.721489 3.128801 4.806945 7 N 5.936092 4.758074 6.551181 2.771732 1.351420 8 N 7.163370 5.006902 6.406766 4.785865 2.189811 9 N 9.352559 12.857042 15.800808 9.556997 11.091954 10 C 3.864689 2.898766 5.674162 1.405962 2.479101 11 C 2.833203 3.089716 6.369664 2.393020 3.841102 12 C 3.678655 2.970520 6.386176 2.408002 1.449943 13 C 5.019866 2.372167 4.139165 2.419973 2.920012 14 C 3.913388 4.081253 6.381013 2.822574 5.029244 15 C 1.750062 4.145640 7.839989 3.024206 4.306603 16 C 5.231305 1.352113 3.592045 3.738333 3.486491 17 C 6.261426 3.616189 3.612987 2.746633 3.660141 18 C 2.537958 6.259662 9.979918 4.401044 5.657992 19 C 6.538110 2.333949 2.345331 4.868606 4.526113 20 C 7.406873 4.111113 2.355598 4.135941 4.661727 21 C 5.966463 3.848032 6.114544 4.205383 1.341971 22 C 1.711943 6.009552 10.154915 5.142676 5.875856 23 C 7.499117 3.590184 1.341127 4.994151 5.002464 24 C 3.979031 7.639442 11.140008 5.198777 6.612291 25 C 7.078764 5.399787 6.628865 4.016671 2.090288 26 C 4.702908 8.721848 12.440618 6.558623 7.720060 27 C 4.976424 8.076994 11.088586 4.931529 6.716850 28 C 6.077913 9.999332 13.546744 7.483742 8.742311 29 C 6.294094 9.440107 12.310713 6.101106 7.866754 30 C 6.766914 10.327530 13.493012 7.291544 8.812544 31 C 8.191518 11.718285 14.753233 8.517100 10.050119 32 H 2.766810 2.329777 6.076294 3.305091 4.108215 33 H 3.276746 3.895688 7.443494 2.598153 2.072923 34 H 3.423555 2.313701 6.346069 3.356177 2.059824 35 H 4.383237 4.943494 6.933990 2.537217 5.197886 36 H 4.781825 3.887988 5.444447 3.110982 5.176946 37 H 3.816031 4.585429 7.065899 3.851504 5.940679 38 H 5.211869 4.607724 6.391556 0.977370 2.436077 39 H 6.471996 4.494371 4.497688 2.324816 3.850888 40 H 6.939156 2.570126 2.610159 5.841304 5.231093 41 H 8.362459 5.195033 2.599152 4.755266 5.454063 42 H 5.874538 3.479658 6.142098 4.881686 2.131552 43 H 2.446231 6.819968 11.114182 6.188019 6.701976 44 H 8.011517 6.400725 7.126019 4.610067 3.131599 45 H 4.434104 8.688834 12.674067 7.048321 7.948245 46 H 4.908376 7.466531 10.171332 4.017579 6.085403 47 H 6.776223 10.851608 14.536735 8.517811 9.635933 48 H 7.117731 9.923122 12.434525 6.263296 8.187696 6 7 8 9 10 6 N 0.000000 7 N 5.083175 0.000000 8 N 6.956008 2.254236 0.000000 9 N 7.613049 10.694572 12.676922 0.000000 10 C 3.233639 2.974570 4.502442 10.391858 0.000000 11 C 2.497258 4.451686 5.945387 10.053354 1.562012 12 C 3.584054 2.428970 3.609248 10.440700 1.547222 13 C 4.674694 3.426171 4.419460 11.835274 1.535098 14 C 3.028103 5.383184 7.031128 10.104721 2.553831 15 C 1.299012 4.886098 6.495052 8.873068 2.558839 16 C 5.523781 4.319996 4.707621 12.934034 2.577758 17 C 5.503766 3.704634 4.734059 12.231007 2.548718 18 C 1.377633 5.986242 7.751003 6.865636 4.444097 19 C 6.854636 5.243001 5.261320 14.231342 3.868048 20 C 6.839027 4.734806 5.282263 13.584661 3.844805 21 C 6.053240 2.198876 1.324541 12.273871 3.607509 22 C 2.315201 6.473041 7.943135 7.774669 4.818011 23 C 7.398942 5.390713 5.507418 14.504198 4.333035 24 C 2.454530 6.702051 8.596183 5.395690 5.554987 25 C 6.391905 1.323649 1.353591 11.724685 4.128022 26 C 3.745333 7.860238 9.639156 4.833146 6.836302 27 C 2.830814 6.535386 8.610749 4.833774 5.626902 28 C 4.879937 8.723149 10.567652 3.511113 7.937833 29 C 4.216274 7.545624 9.634765 3.511497 6.918842 30 C 5.073427 8.586858 10.570242 2.592007 7.978893 31 C 6.467983 9.719592 11.707278 1.163410 9.296857 32 H 3.329560 4.966857 6.104156 10.940638 2.143384 33 H 2.963622 2.734586 4.159298 9.467091 2.161120 34 H 4.070443 3.303626 3.920190 11.126895 2.194184 35 H 2.802065 5.292001 7.178422 9.325294 2.833493 36 H 4.066291 5.511401 6.989507 11.071895 2.768816 37 H 3.259728 6.386701 7.989856 10.143580 3.502361 38 H 3.789027 1.916622 4.051529 9.730782 1.934301 39 H 5.278924 3.545873 4.960597 11.532116 2.710558 40 H 7.585267 6.081121 5.820666 15.069167 4.730580 41 H 7.581149 5.307742 5.864939 13.995110 4.714183 42 H 6.407624 3.228062 2.153274 12.881887 4.017712 43 H 3.359307 7.334349 8.686173 7.746542 5.837741 44 H 7.092847 2.103247 2.150475 11.881308 4.961580 45 H 4.110044 8.253768 9.872463 5.633617 7.122238 46 H 2.449970 5.818753 7.977239 5.652562 4.855441 47 H 5.846333 9.659860 11.424771 3.494281 8.912621 48 H 4.844764 7.701466 9.852320 3.495065 7.250865 11 12 13 14 15 11 C 0.000000 12 C 2.546108 0.000000 13 C 2.526859 2.529959 0.000000 14 C 1.531163 3.905972 3.070779 0.000000 15 C 1.505882 2.910568 3.876228 2.488012 0.000000 16 C 3.157396 3.105648 1.395915 3.814921 4.490691 17 C 3.574854 3.638053 1.397128 3.635446 4.922979 18 C 3.676224 4.455770 5.914544 4.281271 2.221015 19 C 4.438714 4.407806 2.451984 4.834790 5.829347 20 C 4.749176 4.804479 2.442804 4.688211 6.175918 21 C 4.910798 2.534142 3.636349 6.130067 5.439132 22 C 3.914202 4.588890 6.198397 4.756346 2.438821 23 C 5.074017 5.089120 2.798048 5.178852 6.532291 24 C 4.942592 5.578762 7.052607 5.335458 3.584900 25 C 5.644614 3.479079 4.241817 6.575466 6.146441 26 C 6.173494 6.702227 8.342820 6.618078 4.731849 27 C 5.224016 5.849106 7.075193 5.373750 4.123435 28 C 7.365558 7.834266 9.448595 7.692763 5.979542 29 C 6.586726 7.115294 8.345286 6.647390 5.509091 30 C 7.548473 8.020124 9.455225 7.710616 6.309786 31 C 8.922857 9.342856 10.754840 9.016544 7.720156 32 H 1.094144 2.814957 2.634378 2.149469 2.107391 33 H 2.795217 1.092975 3.467013 4.149603 2.576918 34 H 2.768127 1.089830 2.827832 4.236734 3.134139 35 H 2.167541 4.190476 3.542498 1.090987 2.748609 36 H 2.172279 4.240129 2.696983 1.092998 3.443023 37 H 2.164208 4.702853 4.012193 1.093131 2.718382 38 H 3.222761 2.410198 2.733959 3.787290 3.751038 39 H 3.767234 3.870379 2.131187 3.654897 4.952203 40 H 5.147483 5.093008 3.427714 5.607834 6.468126 41 H 5.633853 5.710970 3.427797 5.397726 7.034183 42 H 5.104352 2.873674 3.945199 6.409572 5.626642 43 H 4.948059 5.468013 7.200395 5.795653 3.498672 44 H 6.490873 4.462125 5.039574 7.289770 6.981441 45 H 6.361190 6.865502 8.606287 6.931251 4.863460 46 H 4.571582 5.266381 6.236649 4.605302 3.716283 47 H 8.304781 8.728291 10.429143 8.670970 6.875913 48 H 7.049425 7.556844 8.598649 6.971390 6.139322 16 17 18 19 20 16 C 0.000000 17 C 2.371849 0.000000 18 C 6.647339 6.826156 0.000000 19 C 1.385427 2.783677 8.006628 0.000000 20 C 2.759330 1.391766 8.160854 2.425615 0.000000 21 C 3.785719 4.310359 6.825355 4.548021 4.999692 22 C 6.663384 7.302361 1.373767 8.016153 8.568234 23 C 2.368707 2.386274 8.655171 1.387031 1.386331 24 C 7.923319 7.808261 1.470173 9.274466 9.176627 25 C 4.916161 4.344340 7.247073 5.590042 5.079905 26 C 9.131411 9.162667 2.511206 10.497714 10.528567 27 C 8.131235 7.596963 2.482480 9.431595 8.966865 28 C 10.329054 10.159012 3.780560 11.687581 11.537583 29 C 9.452534 8.765880 3.762571 10.735905 10.125449 30 C 10.478944 9.987026 4.273658 11.801725 11.360516 31 C 11.824816 11.205179 5.702235 13.133099 12.568873 32 H 2.737257 3.858788 4.307708 3.969329 4.826192 33 H 4.139951 4.492856 3.630076 5.471959 5.749401 34 H 2.892363 4.120888 4.798404 4.168430 5.115272 35 H 4.550308 3.846123 4.099473 5.568591 4.994125 36 H 3.347894 3.011093 5.348271 4.130014 3.850099 37 H 4.528314 4.637753 4.296978 5.490609 5.580966 38 H 4.023946 2.900967 4.937205 5.078969 4.221775 39 H 3.352745 1.084091 6.620462 3.867710 2.148099 40 H 2.152943 3.867050 8.656624 1.083432 3.411935 41 H 3.843399 2.165737 8.929861 3.401619 1.084146 42 H 3.718608 4.803934 7.100927 4.409294 5.372760 43 H 7.582148 8.342089 2.220479 8.923993 9.594536 44 H 5.802648 4.894954 7.949136 6.373466 5.537403 45 H 9.250607 9.550849 2.745833 10.620313 10.891755 46 H 7.374895 6.643505 2.670468 8.629181 8.000422 47 H 11.256915 11.186154 4.655737 12.624698 12.563915 48 H 9.795699 8.851936 4.629882 11.023772 10.177520 21 22 23 24 25 21 C 0.000000 22 C 6.879655 0.000000 23 C 5.081275 8.855467 0.000000 24 C 7.816100 2.538654 9.810642 0.000000 25 C 2.091079 7.664841 5.637363 7.937468 0.000000 26 C 8.847496 3.026624 11.109493 1.403747 9.042014 27 C 7.993596 3.777354 9.775890 1.403180 7.761606 28 C 9.886148 4.410359 12.215553 2.425923 9.867017 29 C 9.126877 4.959515 11.010815 2.426824 8.703270 30 C 10.017771 5.219213 12.176486 2.803684 9.717113 31 C 11.243331 6.624177 13.447404 4.232280 10.792818 32 H 4.951891 4.211126 4.844065 5.688456 6.039157 33 H 3.197572 3.827553 6.132182 4.658295 3.870987 34 H 2.647110 4.618772 5.106823 6.062329 4.137987 35 H 6.410704 4.870689 5.727194 4.903874 6.526932 36 H 6.155760 5.780192 4.316663 6.400227 6.584268 37 H 7.010968 4.630791 5.933718 5.358040 7.593500 38 H 3.676520 5.672748 5.125755 5.630104 3.138070 39 H 4.687908 7.287481 3.372888 7.433534 4.277423 40 H 5.062802 8.515405 2.162776 9.988233 6.341557 41 H 5.780779 9.440916 2.145586 9.849452 5.542337 42 H 1.081149 6.948627 5.178314 8.206757 3.150707 43 H 7.617454 1.080636 9.826850 2.948834 8.472822 44 H 3.136825 8.482076 6.228552 8.498154 1.081494 45 H 8.990400 2.729804 11.350762 2.165735 9.412013 46 H 7.403142 4.043105 8.875005 2.147307 7.066247 47 H 10.730884 5.069370 13.203502 3.408762 10.771960 48 H 9.461655 5.901401 11.166525 3.409994 8.813398 26 27 28 29 30 26 C 0.000000 27 C 2.414803 0.000000 28 C 1.385004 2.789012 0.000000 29 C 2.790271 1.385878 2.427798 0.000000 30 C 2.412592 2.411713 1.403231 1.402100 0.000000 31 C 3.718260 3.718356 2.452899 2.452762 1.428597 32 H 6.809351 6.142494 8.077611 7.521923 8.394577 33 H 5.724515 4.987470 6.831024 6.224209 7.051670 34 H 7.079653 6.534548 8.302027 7.840987 8.643986 35 H 6.247756 4.686113 7.187910 5.874434 7.032806 36 H 7.699553 6.364144 8.759088 7.606063 8.723336 37 H 6.527334 5.540118 7.623628 6.793567 7.744627 38 H 6.945289 5.300473 7.803314 6.376174 7.559909 39 H 8.817572 7.043162 9.706089 8.119634 9.400329 40 H 11.152646 10.253659 12.391388 11.585429 12.595340 41 H 11.227176 9.508724 12.163328 10.589598 11.878128 42 H 9.169816 8.544293 10.288583 9.733349 10.550455 43 H 2.918941 4.324059 4.255509 5.324578 5.300714 44 H 9.600997 8.172603 10.313642 8.992600 10.038358 45 H 1.084871 3.405034 2.130014 3.875044 3.388705 46 H 3.393650 1.084090 3.873035 2.146818 3.397710 47 H 2.146541 3.873727 1.084722 3.410582 2.159897 48 H 3.875120 2.148241 3.410737 1.084855 2.158751 31 32 33 34 35 31 C 0.000000 32 H 9.794840 0.000000 33 H 8.369884 3.251122 0.000000 34 H 10.005612 2.606460 1.778821 0.000000 35 H 8.274400 3.059395 4.266150 4.749249 0.000000 36 H 10.002820 2.496414 4.716897 4.526934 1.776038 37 H 9.053601 2.474088 4.853946 4.877787 1.774109 38 H 8.727969 4.034351 2.601452 3.460585 3.492121 39 H 10.549742 4.319562 4.530718 4.580129 3.546478 40 H 13.953460 4.493471 6.149433 4.649781 6.437434 41 H 13.023607 5.806223 6.602387 6.114666 5.556291 42 H 11.822029 4.916914 3.579582 2.547030 6.846826 43 H 6.635080 5.143159 4.669228 5.401347 5.926561 44 H 11.016853 6.970011 4.766108 5.190201 7.121245 45 H 4.580959 6.842476 5.903241 7.081807 6.720713 46 H 4.596648 5.576068 4.527830 6.046343 3.814840 47 H 2.676217 8.954903 7.705566 9.130910 8.211791 48 H 2.676123 8.050765 6.731399 8.376195 6.083175 36 37 38 39 40 36 H 0.000000 37 H 1.772155 0.000000 38 H 3.991429 4.821879 0.000000 39 H 3.173322 4.713335 2.412988 0.000000 40 H 4.930803 6.132953 6.057589 4.951049 0.000000 41 H 4.522895 6.289863 4.769555 2.498371 4.300668 42 H 6.422344 7.188803 4.507904 5.357631 4.705997 43 H 6.814322 5.589676 6.668819 8.348661 9.355076 44 H 7.268391 8.339038 3.662164 4.662072 7.160312 45 H 8.016645 6.753005 7.457060 9.317804 11.186277 46 H 5.525134 4.912573 4.414753 6.033614 9.503572 47 H 9.748431 8.544482 8.824498 10.760029 13.290436 48 H 7.846436 7.196567 6.478070 8.099893 11.931119 41 42 43 44 45 41 H 0.000000 42 H 6.243623 0.000000 43 H 10.486398 7.613457 0.000000 44 H 5.810784 4.167913 9.292286 0.000000 45 H 11.662451 9.190101 2.253861 10.053472 0.000000 46 H 8.494893 8.016731 4.796878 7.452908 4.298346 47 H 13.211805 11.085790 4.702634 11.225066 2.451677 48 H 10.537055 10.156470 6.346875 8.985225 4.959869 46 47 48 46 H 0.000000 47 H 4.957756 0.000000 48 H 2.479153 4.306715 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738021 0.0624158 0.0595008 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.4834468407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000021 -0.000247 0.000127 Rot= 1.000000 -0.000199 -0.000020 0.000026 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 1535 417. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3536 230. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20956983 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000038123 -0.000000603 -0.000046326 2 9 -0.000001355 -0.000000344 -0.000004131 3 9 0.000036134 0.000004605 0.000017435 4 8 0.000052153 0.000011409 -0.000005111 5 7 0.000061190 -0.000030522 0.000029578 6 7 0.000032151 0.000006489 -0.000005354 7 7 0.000024005 -0.000009078 -0.000031008 8 7 0.000035412 -0.000034539 0.000006883 9 7 -0.000007519 0.000003181 -0.000005239 10 6 -0.000028597 0.000018472 0.000022531 11 6 -0.000000110 -0.000032987 -0.000011883 12 6 -0.000012126 0.000029095 0.000013292 13 6 -0.000006285 0.000012549 -0.000071862 14 6 0.000003467 -0.000027422 -0.000039362 15 6 -0.000003148 -0.000011394 0.000081741 16 6 -0.000065402 -0.000020645 0.000038691 17 6 0.000004512 -0.000000642 0.000008895 18 6 -0.000073484 -0.000020939 -0.000022333 19 6 0.000079238 0.000003453 0.000057147 20 6 -0.000021540 -0.000008350 0.000021830 21 6 -0.000064723 0.000012937 -0.000010324 22 6 0.000053127 0.000010190 0.000021299 23 6 -0.000044103 0.000014653 -0.000083214 24 6 0.000042826 0.000004599 0.000016661 25 6 -0.000046844 0.000021376 0.000043682 26 6 0.000026240 0.000002442 0.000005574 27 6 -0.000002787 0.000020648 -0.000074891 28 6 -0.000022967 -0.000018935 0.000041112 29 6 -0.000014162 -0.000008124 0.000025693 30 6 0.000005684 0.000015534 -0.000046877 31 6 -0.000005076 -0.000005524 0.000020091 32 1 0.000011591 0.000006165 -0.000001805 33 1 0.000002935 -0.000010790 -0.000011224 34 1 0.000000912 0.000007889 -0.000003195 35 1 0.000000336 0.000008998 0.000004538 36 1 0.000007370 0.000009174 0.000003512 37 1 -0.000009947 0.000008240 -0.000000306 38 1 -0.000025044 -0.000000209 -0.000001662 39 1 0.000009709 0.000004574 0.000009587 40 1 -0.000013519 -0.000004368 -0.000005686 41 1 -0.000007716 0.000004586 -0.000004456 42 1 0.000005059 0.000010020 0.000007422 43 1 0.000010654 -0.000006754 -0.000007379 44 1 0.000006651 -0.000003487 0.000003241 45 1 -0.000008424 -0.000001481 -0.000002798 46 1 0.000007725 0.000000563 0.000007889 47 1 0.000007285 -0.000000595 0.000000611 48 1 -0.000003366 0.000005893 -0.000012510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083214 RMS 0.000026430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051277 RMS 0.000012671 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= -2.27D-07 DEPred=-1.38D-07 R= 1.64D+00 Trust test= 1.64D+00 RLast= 2.04D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00011 0.00241 0.00348 0.00429 0.00714 Eigenvalues --- 0.00752 0.00977 0.01281 0.01461 0.01502 Eigenvalues --- 0.01771 0.01783 0.01855 0.02008 0.02049 Eigenvalues --- 0.02062 0.02125 0.02131 0.02160 0.02169 Eigenvalues --- 0.02172 0.02177 0.02188 0.02203 0.02206 Eigenvalues --- 0.02228 0.02236 0.02261 0.02269 0.02281 Eigenvalues --- 0.02405 0.02469 0.02505 0.02924 0.03353 Eigenvalues --- 0.03870 0.04746 0.04820 0.04980 0.05342 Eigenvalues --- 0.05595 0.05618 0.05678 0.05854 0.06016 Eigenvalues --- 0.06727 0.07816 0.08693 0.09408 0.12928 Eigenvalues --- 0.15059 0.15871 0.15990 0.15994 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16009 Eigenvalues --- 0.16059 0.16119 0.16162 0.16410 0.17043 Eigenvalues --- 0.17587 0.18931 0.19234 0.22033 0.22190 Eigenvalues --- 0.22619 0.22912 0.23520 0.24005 0.24062 Eigenvalues --- 0.24338 0.24712 0.24832 0.24991 0.25014 Eigenvalues --- 0.25018 0.25326 0.25799 0.26031 0.26503 Eigenvalues --- 0.27484 0.28293 0.28500 0.29228 0.31254 Eigenvalues --- 0.31659 0.32203 0.33315 0.33817 0.34439 Eigenvalues --- 0.34490 0.34501 0.34638 0.34794 0.35143 Eigenvalues --- 0.35397 0.35400 0.35453 0.35481 0.35519 Eigenvalues --- 0.35544 0.35610 0.35860 0.35926 0.36177 Eigenvalues --- 0.36662 0.40726 0.41571 0.42087 0.42324 Eigenvalues --- 0.42775 0.43185 0.44728 0.45337 0.46292 Eigenvalues --- 0.46502 0.46673 0.47383 0.47515 0.47584 Eigenvalues --- 0.48084 0.48433 0.49122 0.51963 0.52614 Eigenvalues --- 0.53461 0.54357 0.56131 0.59244 0.61873 Eigenvalues --- 0.64033 0.80625 1.27138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-7.02507164D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.25974 1.15556 -1.41531 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00875053 RMS(Int)= 0.00003653 Iteration 2 RMS(Cart)= 0.00006102 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30714 -0.00004 -0.00008 -0.00014 -0.00022 3.30692 R2 3.23510 0.00004 -0.00012 0.00010 -0.00002 3.23508 R3 2.55512 -0.00000 -0.00002 -0.00002 -0.00005 2.55508 R4 2.53436 -0.00004 0.00014 -0.00005 0.00009 2.53445 R5 2.65688 0.00002 0.00001 0.00006 0.00008 2.65696 R6 1.84696 0.00000 0.00002 0.00001 0.00003 1.84699 R7 2.55381 0.00002 0.00004 0.00003 0.00007 2.55389 R8 2.74000 -0.00004 0.00010 -0.00004 0.00006 2.74006 R9 2.53596 0.00003 -0.00011 0.00003 -0.00007 2.53588 R10 2.45478 0.00002 -0.00003 0.00003 -0.00000 2.45478 R11 2.60335 -0.00003 0.00007 -0.00007 0.00000 2.60335 R12 2.50133 0.00002 -0.00002 0.00003 0.00000 2.50134 R13 2.50302 -0.00004 0.00007 -0.00004 0.00002 2.50304 R14 2.55792 -0.00002 -0.00000 -0.00005 -0.00006 2.55786 R15 2.19853 -0.00000 -0.00002 -0.00001 -0.00003 2.19850 R16 2.95178 0.00003 -0.00017 0.00007 -0.00010 2.95168 R17 2.92383 0.00001 -0.00005 0.00002 -0.00003 2.92380 R18 2.90091 0.00003 -0.00002 0.00004 0.00003 2.90094 R19 2.89348 0.00002 -0.00000 0.00004 0.00003 2.89351 R20 2.84570 0.00001 -0.00001 0.00004 0.00003 2.84574 R21 2.06763 -0.00001 0.00002 -0.00000 0.00002 2.06765 R22 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05948 -0.00001 0.00004 -0.00001 0.00003 2.05951 R24 2.63790 0.00004 -0.00002 0.00008 0.00006 2.63796 R25 2.64019 -0.00001 -0.00002 -0.00005 -0.00007 2.64012 R26 2.06167 -0.00000 0.00000 -0.00001 -0.00001 2.06165 R27 2.06547 -0.00001 0.00004 -0.00002 0.00002 2.06549 R28 2.06572 -0.00001 0.00002 -0.00002 0.00001 2.06573 R29 2.61808 -0.00005 0.00010 -0.00008 0.00002 2.61810 R30 2.63006 0.00002 0.00001 0.00004 0.00005 2.63011 R31 2.04863 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59604 0.00000 0.00003 0.00001 0.00005 2.59609 R33 2.77822 0.00003 -0.00000 0.00006 0.00006 2.77828 R34 2.62111 0.00005 -0.00011 0.00008 -0.00003 2.62108 R35 2.04739 0.00001 -0.00001 0.00001 -0.00000 2.04739 R36 2.61979 -0.00002 0.00000 -0.00005 -0.00005 2.61973 R37 2.04874 0.00001 -0.00002 0.00001 -0.00001 2.04873 R38 2.04307 -0.00000 0.00002 0.00000 0.00002 2.04309 R39 2.04211 0.00000 -0.00005 0.00000 -0.00004 2.04206 R40 2.65270 0.00000 0.00005 -0.00001 0.00004 2.65273 R41 2.65163 0.00004 -0.00006 0.00005 -0.00001 2.65162 R42 2.04373 -0.00000 0.00001 0.00000 0.00001 2.04374 R43 2.61728 -0.00003 -0.00001 -0.00004 -0.00004 2.61723 R44 2.05011 -0.00000 0.00002 0.00000 0.00003 2.05014 R45 2.61893 -0.00002 0.00004 -0.00002 0.00002 2.61894 R46 2.04863 -0.00001 0.00000 -0.00002 -0.00001 2.04862 R47 2.65172 0.00004 -0.00006 0.00005 -0.00001 2.65171 R48 2.04983 0.00001 -0.00001 0.00001 0.00001 2.04984 R49 2.64959 0.00001 -0.00005 -0.00000 -0.00005 2.64953 R50 2.05008 0.00001 -0.00001 0.00002 0.00001 2.05009 R51 2.69966 -0.00002 0.00005 -0.00002 0.00003 2.69969 A1 1.56318 0.00000 0.00001 0.00003 0.00005 1.56323 A2 1.86979 -0.00002 0.00019 -0.00015 0.00004 1.86983 A3 2.09786 0.00001 -0.00010 0.00007 -0.00003 2.09783 A4 1.91028 -0.00000 0.00001 -0.00000 0.00001 1.91029 A5 2.27471 -0.00000 0.00009 -0.00007 0.00002 2.27473 A6 1.95683 -0.00000 0.00006 -0.00001 0.00006 1.95689 A7 1.79371 -0.00002 0.00003 -0.00001 0.00002 1.79373 A8 1.79179 0.00002 0.00004 0.00005 0.00009 1.79188 A9 1.87364 -0.00000 0.00002 -0.00005 -0.00002 1.87362 A10 1.90518 -0.00001 0.00011 -0.00012 -0.00001 1.90518 A11 1.93139 0.00000 -0.00007 0.00005 -0.00002 1.93137 A12 1.91892 0.00000 0.00004 0.00004 0.00008 1.91900 A13 1.90843 -0.00000 0.00008 -0.00001 0.00007 1.90850 A14 1.92560 0.00001 -0.00018 0.00007 -0.00010 1.92550 A15 1.94258 -0.00000 -0.00004 0.00000 -0.00004 1.94254 A16 1.97267 -0.00000 0.00018 -0.00005 0.00013 1.97280 A17 1.85458 -0.00000 0.00012 -0.00002 0.00011 1.85469 A18 1.92006 0.00000 0.00009 0.00003 0.00012 1.92017 A19 1.89854 0.00000 -0.00018 0.00007 -0.00012 1.89843 A20 1.87157 -0.00000 -0.00019 -0.00003 -0.00022 1.87135 A21 1.94731 -0.00000 0.00009 0.00000 0.00009 1.94740 A22 1.89181 0.00001 -0.00012 0.00009 -0.00004 1.89178 A23 1.87705 -0.00001 0.00003 -0.00007 -0.00004 1.87701 A24 1.89642 -0.00001 0.00016 -0.00010 0.00006 1.89648 A25 1.94503 0.00001 -0.00013 0.00005 -0.00008 1.94495 A26 1.90520 0.00000 -0.00004 0.00004 -0.00000 1.90519 A27 2.14830 -0.00001 -0.00001 -0.00009 -0.00010 2.14820 A28 2.10594 0.00001 -0.00000 0.00005 0.00005 2.10599 A29 2.02893 0.00001 0.00001 0.00004 0.00005 2.02898 A30 1.92651 -0.00001 0.00006 -0.00006 -0.00000 1.92651 A31 1.93098 -0.00001 -0.00001 -0.00003 -0.00004 1.93095 A32 1.91970 -0.00000 0.00007 -0.00002 0.00006 1.91975 A33 1.89929 0.00001 -0.00006 0.00003 -0.00004 1.89926 A34 1.89609 0.00001 -0.00004 0.00006 0.00002 1.89611 A35 1.89047 0.00000 -0.00002 0.00002 0.00000 1.89047 A36 1.98162 0.00001 -0.00002 0.00001 -0.00001 1.98161 A37 2.10787 0.00003 -0.00031 0.00012 -0.00019 2.10767 A38 2.19331 -0.00003 0.00033 -0.00013 0.00020 2.19351 A39 2.08310 0.00001 0.00003 -0.00000 0.00003 2.08313 A40 2.04168 0.00001 -0.00003 0.00005 0.00003 2.04171 A41 2.15840 -0.00001 -0.00001 -0.00005 -0.00006 2.15835 A42 2.13461 0.00000 -0.00001 -0.00000 -0.00002 2.13459 A43 2.05673 -0.00001 0.00004 -0.00005 -0.00000 2.05672 A44 2.09182 0.00001 -0.00003 0.00005 0.00002 2.09184 A45 1.99997 0.00001 -0.00014 0.00005 -0.00009 1.99988 A46 2.07740 0.00001 -0.00008 0.00003 -0.00005 2.07734 A47 2.20582 -0.00003 0.00023 -0.00009 0.00015 2.20596 A48 2.04868 0.00001 -0.00004 0.00003 -0.00001 2.04867 A49 2.11021 0.00001 -0.00013 0.00007 -0.00005 2.11015 A50 2.12430 -0.00002 0.00016 -0.00010 0.00006 2.12437 A51 2.06647 -0.00000 -0.00001 -0.00001 -0.00003 2.06644 A52 2.12106 0.00001 -0.00003 0.00002 -0.00001 2.12105 A53 2.09565 -0.00000 0.00004 -0.00001 0.00004 2.09569 A54 1.92708 -0.00000 -0.00002 -0.00002 -0.00005 1.92704 A55 2.14402 0.00001 0.00005 0.00005 0.00010 2.14413 A56 2.21206 -0.00001 -0.00002 -0.00003 -0.00006 2.21200 A57 1.92315 -0.00002 0.00009 -0.00009 -0.00000 1.92314 A58 2.10552 0.00002 -0.00026 0.00009 -0.00017 2.10535 A59 2.25452 0.00000 0.00018 0.00000 0.00018 2.25469 A60 2.06910 -0.00001 0.00001 -0.00005 -0.00004 2.06906 A61 2.08482 0.00001 -0.00006 0.00005 -0.00002 2.08480 A62 2.12927 0.00000 0.00005 0.00000 0.00006 2.12933 A63 2.12559 -0.00003 0.00025 -0.00007 0.00018 2.12577 A64 2.08587 0.00001 -0.00006 0.00002 -0.00004 2.08583 A65 2.07172 0.00002 -0.00019 0.00005 -0.00014 2.07158 A66 2.00188 0.00001 -0.00006 -0.00001 -0.00007 2.00181 A67 2.12305 -0.00001 0.00009 -0.00005 0.00004 2.12309 A68 2.15825 0.00000 -0.00003 0.00006 0.00002 2.15827 A69 2.10996 -0.00001 0.00006 -0.00001 0.00005 2.11000 A70 2.10202 -0.00001 0.00029 -0.00005 0.00024 2.10226 A71 2.07120 0.00001 -0.00035 0.00007 -0.00028 2.07092 A72 2.11088 -0.00002 0.00014 -0.00006 0.00008 2.11096 A73 2.07386 0.00001 -0.00001 0.00000 -0.00001 2.07386 A74 2.09844 0.00001 -0.00012 0.00005 -0.00007 2.09837 A75 2.09138 -0.00001 0.00010 -0.00001 0.00009 2.09147 A76 2.09841 0.00001 -0.00011 0.00003 -0.00007 2.09834 A77 2.09339 0.00000 0.00000 -0.00002 -0.00002 2.09338 A78 2.09044 0.00000 0.00003 0.00002 0.00005 2.09049 A79 2.09974 -0.00000 -0.00006 -0.00002 -0.00008 2.09966 A80 2.09300 0.00000 0.00003 -0.00001 0.00002 2.09303 A81 2.09199 0.00001 -0.00013 0.00001 -0.00013 2.09186 A82 2.09500 -0.00001 0.00009 -0.00001 0.00008 2.09509 A83 2.09619 0.00000 0.00004 0.00001 0.00005 2.09624 A84 3.14136 0.00002 -0.00013 0.00011 -0.00002 3.14134 A85 3.14140 -0.00000 0.00010 -0.00002 0.00008 3.14148 D1 0.00679 0.00000 -0.00003 0.00004 0.00001 0.00680 D2 3.11989 -0.00000 0.00013 0.00007 0.00020 3.12009 D3 -0.00384 -0.00000 0.00028 -0.00005 0.00024 -0.00360 D4 3.13619 0.00000 0.00169 0.00006 0.00174 3.13794 D5 -2.80265 -0.00001 0.00150 -0.00131 0.00019 -2.80245 D6 -0.72330 -0.00002 0.00163 -0.00135 0.00028 -0.72302 D7 1.39911 -0.00001 0.00144 -0.00130 0.00013 1.39925 D8 3.11506 -0.00000 -0.00008 0.00004 -0.00004 3.11502 D9 -0.00156 0.00000 0.00000 0.00004 0.00004 -0.00152 D10 -0.98122 0.00001 -0.00057 0.00065 0.00008 -0.98114 D11 1.10624 -0.00000 -0.00039 0.00058 0.00019 1.10643 D12 -3.11924 0.00000 -0.00049 0.00063 0.00015 -3.11910 D13 2.12947 -0.00000 -0.00067 0.00065 -0.00002 2.12945 D14 -2.06625 -0.00001 -0.00050 0.00059 0.00009 -2.06616 D15 -0.00855 -0.00001 -0.00059 0.00064 0.00005 -0.00850 D16 -0.00337 -0.00001 -0.00006 -0.00004 -0.00009 -0.00346 D17 -3.13863 0.00000 -0.00001 0.00006 0.00005 -3.13858 D18 -3.11664 0.00000 0.00005 -0.00005 -0.00000 -3.11664 D19 0.03128 0.00001 0.00009 0.00005 0.00014 0.03143 D20 -0.00770 -0.00000 -0.00024 -0.00003 -0.00026 -0.00796 D21 -3.11916 -0.00000 -0.00039 -0.00006 -0.00045 -3.11961 D22 0.00473 -0.00000 0.00047 -0.00001 0.00046 0.00519 D23 -3.13522 -0.00000 -0.00046 -0.00002 -0.00048 -3.13570 D24 0.00608 -0.00000 0.00005 -0.00002 0.00003 0.00610 D25 -3.14009 -0.00000 -0.00004 0.00001 -0.00003 -3.14013 D26 0.00657 0.00001 0.00008 0.00002 0.00010 0.00668 D27 3.14153 -0.00000 0.00003 -0.00008 -0.00005 3.14148 D28 -0.00804 -0.00000 -0.00008 0.00000 -0.00008 -0.00812 D29 3.13823 -0.00000 0.00001 -0.00003 -0.00002 3.13822 D30 -0.92370 -0.00000 0.00060 -0.00015 0.00044 -0.92326 D31 1.24729 -0.00000 0.00082 -0.00016 0.00067 1.24796 D32 -2.98792 -0.00001 0.00077 -0.00022 0.00054 -2.98738 D33 -2.99421 0.00001 0.00043 -0.00001 0.00041 -2.99379 D34 -0.82321 0.00001 0.00065 -0.00001 0.00064 -0.82257 D35 1.22476 0.00000 0.00059 -0.00008 0.00052 1.22528 D36 1.17239 -0.00000 0.00057 -0.00012 0.00044 1.17283 D37 -2.93980 -0.00000 0.00079 -0.00012 0.00067 -2.93913 D38 -0.89183 -0.00001 0.00074 -0.00019 0.00054 -0.89128 D39 1.15605 0.00001 -0.00057 0.00045 -0.00012 1.15593 D40 -0.92869 0.00000 -0.00058 0.00041 -0.00017 -0.92886 D41 -3.02860 0.00000 -0.00056 0.00039 -0.00016 -3.02876 D42 -3.07614 0.00000 -0.00045 0.00035 -0.00010 -3.07624 D43 1.12231 -0.00000 -0.00046 0.00030 -0.00015 1.12215 D44 -0.97760 -0.00000 -0.00044 0.00029 -0.00014 -0.97774 D45 -0.96986 0.00001 -0.00044 0.00041 -0.00003 -0.96989 D46 -3.05460 0.00000 -0.00045 0.00037 -0.00008 -3.05468 D47 1.12867 -0.00000 -0.00042 0.00036 -0.00007 1.12860 D48 -3.09994 0.00000 -0.00023 0.00027 0.00004 -3.09990 D49 0.04672 0.00000 -0.00047 0.00029 -0.00018 0.04654 D50 1.12294 0.00000 -0.00026 0.00030 0.00003 1.12298 D51 -2.01358 0.00000 -0.00050 0.00032 -0.00019 -2.01377 D52 -0.98959 0.00000 -0.00025 0.00021 -0.00005 -0.98964 D53 2.15707 -0.00000 -0.00049 0.00022 -0.00027 2.15680 D54 1.12690 -0.00000 -0.00023 0.00047 0.00023 1.12713 D55 -0.97639 0.00000 -0.00019 0.00049 0.00031 -0.97609 D56 -3.06427 0.00000 -0.00020 0.00049 0.00029 -3.06398 D57 -1.07348 0.00000 -0.00050 0.00051 0.00000 -1.07347 D58 3.10642 0.00000 -0.00046 0.00053 0.00007 3.10649 D59 1.01854 0.00001 -0.00047 0.00053 0.00006 1.01860 D60 -3.11872 0.00000 -0.00022 0.00049 0.00027 -3.11845 D61 1.06117 0.00000 -0.00017 0.00051 0.00034 1.06151 D62 -1.02671 0.00000 -0.00019 0.00051 0.00032 -1.02638 D63 1.93370 -0.00000 0.00158 -0.00086 0.00073 1.93443 D64 -1.24005 -0.00000 0.00175 -0.00083 0.00093 -1.23912 D65 -2.16624 -0.00001 0.00173 -0.00087 0.00086 -2.16538 D66 0.94320 -0.00001 0.00190 -0.00084 0.00106 0.94426 D67 -0.10426 0.00000 0.00145 -0.00080 0.00066 -0.10361 D68 3.00517 -0.00000 0.00162 -0.00076 0.00086 3.00603 D69 -0.00108 0.00000 -0.00009 -0.00003 -0.00012 -0.00121 D70 3.14150 -0.00000 -0.00020 -0.00001 -0.00020 3.14130 D71 3.13565 0.00000 0.00014 -0.00005 0.00009 3.13574 D72 -0.00495 0.00000 0.00003 -0.00002 0.00001 -0.00494 D73 3.14110 0.00000 0.00017 -0.00001 0.00017 3.14127 D74 0.00783 0.00000 0.00020 -0.00001 0.00019 0.00802 D75 0.00424 -0.00000 -0.00005 0.00001 -0.00004 0.00420 D76 -3.12903 -0.00000 -0.00002 0.00001 -0.00001 -3.12904 D77 -3.13849 -0.00000 -0.00011 0.00004 -0.00007 -3.13856 D78 0.00314 -0.00000 -0.00008 0.00001 -0.00007 0.00307 D79 0.00213 -0.00000 -0.00000 0.00001 0.00001 0.00214 D80 -3.13942 -0.00000 0.00002 -0.00001 0.00001 -3.13942 D81 -0.00084 0.00000 0.00003 0.00001 0.00004 -0.00079 D82 -3.14096 -0.00000 0.00001 -0.00001 -0.00001 -3.14097 D83 3.13227 0.00000 0.00001 0.00001 0.00002 3.13229 D84 -0.00786 0.00000 -0.00002 -0.00001 -0.00003 -0.00789 D85 0.00047 0.00000 -0.00048 0.00004 -0.00044 0.00003 D86 -3.13939 -0.00000 -0.00204 -0.00007 -0.00211 -3.14150 D87 3.14027 0.00000 0.00053 0.00005 0.00058 3.14085 D88 0.00041 -0.00000 -0.00103 -0.00007 -0.00109 -0.00068 D89 -3.08170 -0.00001 -0.01555 -0.00013 -0.01568 -3.09738 D90 0.06042 -0.00001 -0.01544 -0.00013 -0.01557 0.04485 D91 0.06175 -0.00000 -0.01660 -0.00014 -0.01674 0.04502 D92 -3.07931 -0.00000 -0.01649 -0.00014 -0.01663 -3.09594 D93 -3.14145 -0.00000 0.00004 0.00001 0.00005 -3.14140 D94 0.00163 0.00000 -0.00001 0.00001 -0.00000 0.00163 D95 0.00011 -0.00000 0.00002 0.00003 0.00005 0.00016 D96 -3.13999 0.00000 -0.00004 0.00004 -0.00000 -3.14000 D97 3.14084 0.00000 -0.00006 -0.00002 -0.00007 3.14077 D98 -0.00225 0.00000 -0.00000 -0.00002 -0.00002 -0.00227 D99 -0.00220 0.00000 -0.00003 0.00001 -0.00002 -0.00222 D100 3.13789 0.00000 0.00003 0.00000 0.00003 3.13792 D101 -3.13858 -0.00000 -0.00082 -0.00000 -0.00082 -3.13940 D102 0.00747 -0.00000 -0.00198 -0.00003 -0.00201 0.00546 D103 0.00249 -0.00000 -0.00093 -0.00000 -0.00093 0.00156 D104 -3.13465 -0.00000 -0.00209 -0.00003 -0.00212 -3.13677 D105 3.13916 0.00000 0.00064 0.00001 0.00066 3.13982 D106 -0.00084 -0.00000 0.00048 -0.00001 0.00047 -0.00037 D107 -0.00192 0.00000 0.00075 0.00001 0.00076 -0.00116 D108 3.14127 -0.00000 0.00058 -0.00001 0.00057 -3.14134 D109 -0.00136 0.00000 0.00048 -0.00000 0.00047 -0.00088 D110 -3.14082 -0.00000 -0.00011 -0.00002 -0.00013 -3.14095 D111 3.13586 0.00000 0.00162 0.00002 0.00164 3.13750 D112 -0.00360 0.00000 0.00103 0.00001 0.00104 -0.00256 D113 0.00022 -0.00000 -0.00012 -0.00002 -0.00014 0.00009 D114 -3.14046 -0.00000 -0.00030 -0.00002 -0.00031 -3.14078 D115 3.14020 0.00000 0.00005 0.00001 0.00006 3.14025 D116 -0.00049 0.00000 -0.00013 0.00000 -0.00012 -0.00061 D117 -0.00038 0.00000 0.00017 0.00000 0.00017 -0.00021 D118 -3.14128 -0.00000 -0.00013 -0.00001 -0.00014 -3.14142 D119 3.13909 0.00000 0.00076 0.00001 0.00077 3.13986 D120 -0.00181 0.00000 0.00046 0.00000 0.00046 -0.00135 D121 0.00094 0.00000 -0.00034 0.00001 -0.00034 0.00061 D122 -3.14134 0.00000 -0.00005 0.00002 -0.00003 -3.14137 D123 -3.14155 0.00000 -0.00017 0.00001 -0.00016 3.14147 D124 -0.00066 0.00000 0.00013 0.00002 0.00015 -0.00050 Item Value Threshold Converged? Maximum Force 0.000051 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.058312 0.000006 NO RMS Displacement 0.008753 0.000004 NO Predicted change in Energy=-2.128563D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751558 -1.722941 2.564185 2 9 0 -3.568507 -1.137682 1.735400 3 9 0 -7.012657 -1.110910 -1.431563 4 8 0 -0.873306 0.280867 -1.262486 5 7 0 -2.124287 2.041658 0.721007 6 7 0 1.548550 -1.019398 0.232833 7 7 0 -1.814937 2.739015 -0.394536 8 7 0 -3.471609 3.767784 0.736094 9 7 0 8.652500 0.951418 -1.666572 10 6 0 -1.560716 -0.213815 -0.140165 11 6 0 -0.888206 -1.565783 0.259378 12 6 0 -1.435092 0.801588 1.020450 13 6 0 -3.038374 -0.460282 -0.475346 14 6 0 -0.808517 -2.521477 -0.934276 15 6 0 0.477240 -1.387193 0.868799 16 6 0 -3.968987 -0.905696 0.464989 17 6 0 -3.520438 -0.248261 -1.769380 18 6 0 2.651059 -0.972484 1.057544 19 6 0 -5.304946 -1.131683 0.175879 20 6 0 -4.852760 -0.461178 -2.110945 21 6 0 -3.112703 2.666776 1.379066 22 6 0 2.404030 -1.323728 2.362498 23 6 0 -5.723956 -0.899864 -1.125852 24 6 0 3.946626 -0.565833 0.493948 25 6 0 -2.653294 3.761980 -0.342079 26 6 0 5.117314 -0.548054 1.268371 27 6 0 4.024460 -0.182715 -0.853667 28 6 0 6.327647 -0.159134 0.718821 29 6 0 5.229800 0.207967 -1.415097 30 6 0 6.391378 0.222434 -0.630027 31 6 0 7.637556 0.624189 -1.201489 32 1 0 -1.529070 -2.012182 1.025662 33 1 0 -0.376608 1.024480 1.177066 34 1 0 -1.857642 0.405539 1.943685 35 1 0 -0.155470 -2.111663 -1.706169 36 1 0 -1.800482 -2.686280 -1.362665 37 1 0 -0.407894 -3.486834 -0.614071 38 1 0 -1.068773 1.236681 -1.321631 39 1 0 -2.816930 0.086449 -2.523238 40 1 0 -5.989512 -1.475923 0.941836 41 1 0 -5.213262 -0.293147 -3.119490 42 1 0 -3.527037 2.294937 2.305870 43 1 0 3.087300 -1.368876 3.198458 44 1 0 -2.665280 4.525607 -1.107827 45 1 0 5.090658 -0.842947 2.312067 46 1 0 3.121616 -0.195432 -1.453621 47 1 0 7.225748 -0.150015 1.327067 48 1 0 5.277809 0.502858 -2.458004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437608 0.000000 3 F 8.753492 4.678947 0.000000 4 O 4.615067 4.273606 6.297401 0.000000 5 N 5.083305 3.636340 6.202291 2.932504 0.000000 6 N 2.562298 5.334413 8.721975 3.129226 4.806049 7 N 5.937169 4.758195 6.550851 2.771732 1.351459 8 N 7.164154 5.007155 6.406202 4.785822 2.189752 9 N 9.352881 12.856545 15.802075 9.557923 11.091811 10 C 3.864916 2.898706 5.674166 1.406004 2.479190 11 C 2.832959 3.089648 6.369858 2.392991 3.841175 12 C 3.679375 2.970417 6.385863 2.408018 1.449976 13 C 5.019625 2.372195 4.139154 2.420002 2.920020 14 C 3.912892 4.081617 6.381876 2.822242 5.029255 15 C 1.749946 4.145036 7.840061 3.024695 4.306600 16 C 5.230493 1.352089 3.592067 3.738361 3.486454 17 C 6.261342 3.616194 3.613015 2.746675 3.659917 18 C 2.537963 6.258576 9.980091 4.401656 5.657052 19 C 6.537188 2.333958 2.345332 4.868637 4.525909 20 C 7.406569 4.111123 2.355603 4.136009 4.661406 21 C 5.967129 3.848199 6.113934 4.205384 1.341932 22 C 1.711933 6.008249 10.154516 5.143556 5.875880 23 C 7.498407 3.590164 1.341175 4.994157 5.002106 24 C 3.979101 7.638418 11.140493 5.199395 6.611093 25 C 7.079812 5.400020 6.628430 4.016672 2.090337 26 C 4.703119 8.718329 12.439560 6.555904 7.710188 27 C 4.976534 8.078884 11.091144 4.936614 6.725661 28 C 6.078128 9.996242 13.545986 7.481504 8.733766 29 C 6.294263 9.441747 12.313304 6.105449 7.874512 30 C 6.767204 10.326880 13.494014 7.292397 8.812004 31 C 8.191843 11.717737 14.754398 8.518003 10.049815 32 H 2.766221 2.329759 6.076181 3.305105 4.108615 33 H 3.277983 3.895497 7.443251 2.598285 2.072926 34 H 3.423941 2.313433 6.345557 3.356188 2.059836 35 H 4.382890 4.943870 6.935267 2.536994 5.197835 36 H 4.781326 3.888711 5.445485 3.110250 5.176866 37 H 3.815359 4.585630 7.066555 3.851314 5.940763 38 H 5.212728 4.607787 6.391637 0.977387 2.436076 39 H 6.472238 4.494369 4.497727 2.324858 3.850678 40 H 6.937943 2.570101 2.610188 5.841311 5.230880 41 H 8.362269 5.195037 2.599164 4.755331 5.453668 42 H 5.875069 3.479946 6.141478 4.881796 2.131584 43 H 2.446090 6.818633 11.113630 6.189352 6.702995 44 H 8.012665 6.400984 7.125646 4.610088 3.131662 45 H 4.434607 8.683349 12.671890 7.043384 7.931447 46 H 4.908485 7.470973 10.175563 4.027753 6.103530 47 H 6.776407 10.847034 14.534976 8.513878 9.622571 48 H 7.117830 9.926394 12.438384 6.270148 8.201526 6 7 8 9 10 6 N 0.000000 7 N 5.082549 0.000000 8 N 6.955025 2.254163 0.000000 9 N 7.613012 10.694896 12.676700 0.000000 10 C 3.233516 2.974649 4.502496 10.392182 0.000000 11 C 2.497403 4.451710 5.945432 10.053390 1.561961 12 C 3.583078 2.429011 3.609235 10.440404 1.547207 13 C 4.674826 3.426198 4.419482 11.835896 1.535111 14 C 3.028886 5.383026 7.031144 10.104855 2.553766 15 C 1.299011 4.886275 6.494983 8.873110 2.558923 16 C 5.523590 4.320028 4.707686 12.934232 2.577729 17 C 5.504375 3.704423 4.733751 12.232342 2.548733 18 C 1.377634 5.985723 7.749873 6.865821 4.443999 19 C 6.854652 5.242885 5.261154 14.231803 3.868026 20 C 6.839713 4.734518 5.281792 13.586204 3.844831 21 C 6.052190 2.198882 1.324554 12.273482 3.607565 22 C 2.315154 6.473546 7.943035 7.775157 4.818136 23 C 7.399301 5.390427 5.506982 14.505244 4.332992 24 C 2.454520 6.701271 8.594712 5.395845 5.554892 25 C 6.391212 1.323651 1.353562 11.724952 4.128128 26 C 3.745742 7.850235 9.627013 4.833202 6.833138 27 C 2.830309 6.545675 8.621185 4.833821 5.630652 28 C 4.880165 8.714385 10.556818 3.511177 7.935182 29 C 4.215886 7.554869 9.644398 3.511529 6.922026 30 C 5.073427 8.586747 10.569498 2.592010 7.979102 31 C 6.467972 9.719737 11.706834 1.163396 9.297143 32 H 3.329556 4.967148 6.104532 10.940540 2.143427 33 H 2.962304 2.734658 4.159231 9.466594 2.161152 34 H 4.069350 3.303666 3.920185 11.126321 2.194127 35 H 2.802936 5.291813 7.178392 9.325468 2.833533 36 H 4.066955 5.511017 6.989449 11.072039 2.768588 37 H 3.260853 6.386639 7.989917 10.143795 3.502319 38 H 3.789014 1.916578 4.051461 9.731572 1.934375 39 H 5.279795 3.545627 4.960250 11.533857 2.710584 40 H 7.585083 6.081009 5.820535 15.069316 4.730527 41 H 7.582058 5.307353 5.864303 13.997116 4.714209 42 H 6.406550 3.228109 2.153265 12.881244 4.017877 43 H 3.359288 7.335960 8.687220 7.747498 5.838203 44 H 7.092307 2.103278 2.150467 11.881884 4.961709 45 H 4.111068 8.236710 9.851647 5.633474 7.116882 46 H 2.448997 5.839708 7.998284 5.652547 4.863099 47 H 5.846687 9.645952 11.407534 3.494374 8.908354 48 H 4.844093 7.717858 9.869869 3.495155 7.256129 11 12 13 14 15 11 C 0.000000 12 C 2.546126 0.000000 13 C 2.526890 2.529868 0.000000 14 C 1.531180 3.905932 3.071058 0.000000 15 C 1.505899 2.910460 3.876265 2.488142 0.000000 16 C 3.157405 3.105476 1.395946 3.815398 4.490417 17 C 3.574964 3.637856 1.397091 3.635852 4.923269 18 C 3.676339 4.454810 5.914537 4.281984 2.221057 19 C 4.438807 4.407562 2.451984 4.835478 5.829159 20 C 4.749345 4.804234 2.442782 4.688847 6.176187 21 C 4.910870 2.534149 3.636325 6.130154 5.439001 22 C 3.914144 4.588782 6.198278 4.756446 2.438787 23 C 5.074130 5.088802 2.797989 5.179563 6.532301 24 C 4.942724 5.577628 7.052722 5.336267 3.584938 25 C 5.644674 3.479141 4.241880 6.575388 6.146581 26 C 6.174149 6.694552 8.340474 6.622804 4.732241 27 C 5.223603 5.855585 7.078403 5.369727 4.123157 28 C 7.366022 7.827777 9.446643 7.696638 5.979790 29 C 6.586353 7.120748 8.348196 6.643969 5.508860 30 C 7.548583 8.019546 9.455699 7.711038 6.309866 31 C 8.922933 9.342453 10.755410 9.016805 7.720225 32 H 1.094153 2.815343 2.634277 2.149403 2.107249 33 H 2.795236 1.092976 3.466984 4.149472 2.576869 34 H 2.768177 1.089847 2.827629 4.236832 3.133839 35 H 2.167547 4.190335 3.543038 1.090980 2.748752 36 H 2.172277 4.240044 2.697180 1.093011 3.443120 37 H 2.164267 4.702909 4.012317 1.093135 2.718613 38 H 3.222731 2.410153 2.734083 3.787021 3.751381 39 H 3.767332 3.870222 2.131153 3.655105 4.952685 40 H 5.147538 5.092738 3.427703 5.608537 6.467773 41 H 5.634045 5.710702 3.427764 5.398369 7.034572 42 H 5.104578 2.873783 3.945274 6.409893 5.626499 43 H 4.947890 5.468699 7.200435 5.795289 3.498580 44 H 6.490938 4.462202 5.039675 7.289656 6.981669 45 H 6.362612 6.852604 8.602166 6.939486 4.864447 46 H 4.570656 5.280025 6.242807 4.596319 3.715731 47 H 8.305456 8.718355 10.425792 8.676803 6.876262 48 H 7.048629 7.566500 8.603340 6.965035 6.138841 16 17 18 19 20 16 C 0.000000 17 C 2.371882 0.000000 18 C 6.646848 6.826666 0.000000 19 C 1.385438 2.783691 8.006291 0.000000 20 C 2.759363 1.391792 8.161376 2.425616 0.000000 21 C 3.785673 4.310034 6.824115 4.547733 4.999207 22 C 6.662630 7.302627 1.373791 8.015391 8.568354 23 C 2.368697 2.386254 8.655251 1.387016 1.386303 24 C 7.922959 7.809004 1.470204 9.274316 9.177451 25 C 4.916260 4.344095 7.246396 5.589945 5.079528 26 C 9.128757 9.161253 2.511375 10.495602 10.527569 27 C 8.133680 7.600547 2.482477 9.433892 8.970136 28 C 10.326784 10.157946 3.780684 11.685797 11.536911 29 C 9.454769 8.769282 3.762622 10.738097 10.128671 30 C 10.478975 9.988181 4.273840 11.801996 11.361826 31 C 11.824955 11.206449 5.702434 13.133491 12.570328 32 H 2.737126 3.858655 4.307606 3.969212 4.826058 33 H 4.139785 4.492780 3.628900 5.471739 5.749272 34 H 2.891999 4.120582 4.797143 4.167984 5.114876 35 H 4.550956 3.846982 4.100297 5.569522 4.995246 36 H 3.348613 3.011246 5.348899 4.131000 3.850637 37 H 4.528579 4.637998 4.298075 5.491072 5.581403 38 H 4.024057 2.901067 4.937411 5.079060 4.221884 39 H 3.352773 1.084092 6.621347 3.867726 2.148136 40 H 2.152919 3.867063 8.655998 1.083430 3.411947 41 H 3.843426 2.165748 8.930658 3.401618 1.084139 42 H 3.718631 4.803703 7.099523 4.409030 5.372333 43 H 7.581397 8.342505 2.220573 8.923118 9.594698 44 H 5.802798 4.894769 7.948666 6.373435 5.537088 45 H 9.246232 9.547923 2.746316 10.616744 10.889460 46 H 7.379851 6.649765 2.670428 8.633585 8.005834 47 H 11.253281 11.183834 4.655843 12.621695 12.562130 48 H 9.799549 8.857061 4.629851 11.027410 10.182252 21 22 23 24 25 21 C 0.000000 22 C 6.879361 0.000000 23 C 5.080766 8.855078 0.000000 24 C 7.814558 2.538796 9.810988 0.000000 25 C 2.091140 7.665226 5.637026 7.936488 0.000000 26 C 8.836321 3.026664 11.108070 1.403766 9.030631 27 C 8.002736 3.777753 9.778548 1.403176 7.772692 28 C 9.876331 4.410525 12.214444 2.425950 9.856873 29 C 9.135121 4.959968 11.013434 2.426881 8.713526 30 C 10.016926 5.219652 12.177304 2.803836 9.716861 31 C 11.242753 6.624665 13.448363 4.232449 10.792864 32 H 4.952316 4.210745 4.843896 5.688400 6.039498 33 H 3.197523 3.827698 6.131938 4.656834 3.871047 34 H 2.647105 4.618183 5.106321 6.060926 4.138052 35 H 6.410724 4.870927 5.728286 4.904823 6.526833 36 H 6.155828 5.780252 4.317524 6.400981 6.583992 37 H 7.011099 4.630973 5.934210 5.359272 7.593491 38 H 3.676491 5.673523 5.125806 5.630241 3.138051 39 H 4.687594 7.288171 3.372878 7.434686 4.277121 40 H 5.062525 8.514282 2.162798 9.987778 6.341484 41 H 5.780181 9.441262 2.145578 9.850626 5.541797 42 H 1.081159 6.948057 5.177830 8.205041 3.150758 43 H 7.618183 1.080613 9.826386 2.949185 8.474403 44 H 3.136889 8.482675 6.228288 8.497396 1.081499 45 H 8.971275 2.729773 11.348057 2.165908 9.392477 46 H 7.421798 4.043606 8.879629 2.147292 7.088457 47 H 10.715437 5.069387 13.201285 3.408758 10.755706 48 H 9.476620 5.901886 11.170546 3.410010 8.831840 26 27 28 29 30 26 C 0.000000 27 C 2.414714 0.000000 28 C 1.384980 2.788896 0.000000 29 C 2.790200 1.385886 2.427681 0.000000 30 C 2.412634 2.411734 1.403227 1.402073 0.000000 31 C 3.718330 3.718405 2.452967 2.452786 1.428613 32 H 6.810066 6.141704 8.078115 7.521216 8.394541 33 H 5.715276 4.995057 6.823340 6.230394 7.050851 34 H 7.072157 6.539904 8.295668 7.845526 8.643139 35 H 6.252600 4.681817 7.191922 5.870821 7.033300 36 H 7.703913 6.360572 8.762736 7.602913 8.723758 37 H 6.535132 5.533568 7.630053 6.787989 7.745258 38 H 6.939817 5.307985 7.798639 6.382711 7.560480 39 H 8.816525 7.047307 9.705387 8.123583 9.401897 40 H 11.150299 10.255528 12.389353 11.587216 12.595301 41 H 11.226714 9.512185 12.163189 10.593093 11.879854 42 H 9.158811 8.552575 10.278910 9.740802 10.549394 43 H 2.918894 4.324923 4.255811 5.325563 5.301555 44 H 9.589428 8.184468 10.303212 9.003816 10.038359 45 H 1.084885 3.405078 2.129830 3.874988 3.388632 46 H 3.393581 1.084082 3.872913 2.146777 3.397685 47 H 2.146479 3.873617 1.084726 3.410487 2.159886 48 H 3.875053 2.148207 3.410661 1.084859 2.158743 31 32 33 34 35 31 C 0.000000 32 H 9.794779 0.000000 33 H 8.369265 3.251523 0.000000 34 H 10.004935 2.606933 1.778835 0.000000 35 H 8.274711 3.059342 4.265833 4.749224 0.000000 36 H 10.003087 2.496433 4.716714 4.527092 1.776020 37 H 9.053996 2.473936 4.853978 4.877956 1.774117 38 H 8.728674 4.034448 2.601463 3.460549 3.491905 39 H 10.551420 4.319435 4.530708 4.579896 3.547205 40 H 13.953541 4.493344 6.149149 4.649296 6.438334 41 H 13.025504 5.806086 6.602254 6.114253 5.557494 42 H 11.821214 4.917527 3.579589 2.547132 6.847046 43 H 6.636013 5.142544 4.670422 5.401431 5.926437 44 H 11.017181 6.970325 4.766199 5.190276 7.121132 45 H 4.580857 6.844176 5.887827 7.069179 6.728871 46 H 4.596636 5.574613 4.543817 6.057712 3.804604 47 H 2.676298 8.955744 7.694008 9.121230 8.217722 48 H 2.676183 8.049531 6.742274 8.384450 6.076306 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990828 4.821721 0.000000 39 H 3.173030 4.713461 2.413078 0.000000 40 H 4.931902 6.133438 6.057654 4.951062 0.000000 41 H 4.523338 6.290335 4.769640 2.498403 4.300685 42 H 6.422746 7.189157 4.507963 5.357420 4.705715 43 H 6.813942 5.589053 6.670313 8.349593 9.353733 44 H 7.268022 8.338993 3.662183 4.661815 7.160308 45 H 8.024297 6.766572 7.447631 9.315250 11.182502 46 H 5.517214 4.898532 4.430320 6.040684 9.507393 47 H 9.753980 8.554231 8.816893 10.758073 13.287194 48 H 7.840445 7.186442 6.489140 8.105705 11.934279 41 42 43 44 45 41 H 0.000000 42 H 6.243081 0.000000 43 H 10.486801 7.613783 0.000000 44 H 5.810284 4.167954 9.294149 0.000000 45 H 11.660826 9.171206 2.252938 10.033525 0.000000 46 H 8.500286 8.033698 4.797915 7.476360 4.298466 47 H 13.210652 11.070602 4.702603 11.208148 2.451324 48 H 10.542000 10.170120 6.348013 9.005451 4.959818 46 47 48 46 H 0.000000 47 H 4.957639 0.000000 48 H 2.479024 4.306677 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738116 0.0624097 0.0595050 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.4540108920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000042 -0.000433 0.000160 Rot= 1.000000 -0.000317 -0.000031 0.000042 Ang= -0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1637 1437. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3494 3066. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957003 A.U. after 8 cycles NFock= 8 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 -0.000024381 -0.000008487 -0.000001785 2 9 0.000001427 -0.000007083 0.000003235 3 9 0.000066520 0.000007287 0.000022925 4 8 0.000042271 0.000013444 0.000009130 5 7 0.000092285 -0.000058245 -0.000021214 6 7 0.000018975 0.000006087 -0.000029187 7 7 0.000032897 -0.000028533 -0.000021473 8 7 -0.000008583 -0.000022429 0.000027862 9 7 0.000020601 0.000013931 -0.000018886 10 6 -0.000030796 0.000059999 -0.000012581 11 6 0.000002449 -0.000061291 -0.000001711 12 6 -0.000015945 0.000036708 0.000043439 13 6 0.000002281 0.000002410 -0.000024282 14 6 0.000006406 -0.000023659 -0.000038020 15 6 -0.000007791 -0.000002848 0.000050817 16 6 -0.000077576 -0.000009618 -0.000000920 17 6 -0.000014678 -0.000007666 -0.000013644 18 6 -0.000066482 -0.000029669 -0.000011728 19 6 0.000106773 0.000000418 0.000079513 20 6 0.000009550 0.000000908 0.000019931 21 6 -0.000075068 0.000054741 -0.000008723 22 6 0.000050604 0.000016551 0.000007877 23 6 -0.000100948 0.000007573 -0.000093005 24 6 0.000041577 0.000010347 0.000021863 25 6 -0.000030602 0.000000395 0.000060919 26 6 0.000018937 -0.000011326 0.000028187 27 6 0.000001860 0.000023870 -0.000086397 28 6 0.000009751 -0.000012333 0.000045700 29 6 -0.000027267 -0.000004149 0.000005109 30 6 0.000007010 0.000016873 -0.000046098 31 6 -0.000046072 -0.000023374 0.000043823 32 1 0.000001381 0.000018771 -0.000008441 33 1 0.000002801 -0.000014342 -0.000014251 34 1 0.000008342 0.000014442 -0.000010364 35 1 0.000004473 0.000008610 -0.000000526 36 1 0.000013075 0.000009925 0.000007465 37 1 -0.000010498 0.000012345 0.000002514 38 1 -0.000028003 -0.000016714 0.000002918 39 1 0.000008312 0.000006033 0.000009205 40 1 -0.000019650 -0.000003847 -0.000008928 41 1 -0.000010756 0.000004017 -0.000007310 42 1 0.000011018 0.000005238 -0.000001235 43 1 0.000015285 -0.000002261 -0.000006454 44 1 0.000007658 -0.000007901 0.000005455 45 1 -0.000023018 -0.000000750 -0.000010442 46 1 0.000012391 0.000001354 0.000009343 47 1 0.000004133 -0.000000174 -0.000000743 48 1 -0.000002930 0.000004419 -0.000008881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106773 RMS 0.000030726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070262 RMS 0.000017315 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.97D-07 DEPred=-2.13D-07 R= 9.25D-01 Trust test= 9.25D-01 RLast= 3.29D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00016 0.00144 0.00345 0.00429 0.00693 Eigenvalues --- 0.00760 0.00974 0.01283 0.01430 0.01497 Eigenvalues --- 0.01770 0.01779 0.01834 0.02011 0.02049 Eigenvalues --- 0.02062 0.02124 0.02131 0.02161 0.02169 Eigenvalues --- 0.02172 0.02176 0.02187 0.02203 0.02206 Eigenvalues --- 0.02228 0.02236 0.02261 0.02270 0.02281 Eigenvalues --- 0.02406 0.02460 0.02504 0.02887 0.03393 Eigenvalues --- 0.03873 0.04770 0.04824 0.04987 0.05350 Eigenvalues --- 0.05592 0.05616 0.05679 0.05894 0.06016 Eigenvalues --- 0.06708 0.07832 0.08744 0.09397 0.12881 Eigenvalues --- 0.15007 0.15757 0.15992 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16041 Eigenvalues --- 0.16103 0.16116 0.16242 0.16310 0.17066 Eigenvalues --- 0.17620 0.18882 0.19369 0.22010 0.22120 Eigenvalues --- 0.22582 0.22805 0.23483 0.23990 0.24032 Eigenvalues --- 0.24340 0.24725 0.24938 0.24985 0.25013 Eigenvalues --- 0.25048 0.25430 0.25804 0.26155 0.26460 Eigenvalues --- 0.27576 0.28227 0.29212 0.29895 0.31005 Eigenvalues --- 0.31875 0.32145 0.33042 0.33900 0.34432 Eigenvalues --- 0.34480 0.34496 0.34621 0.34798 0.35200 Eigenvalues --- 0.35399 0.35400 0.35466 0.35481 0.35530 Eigenvalues --- 0.35565 0.35627 0.35872 0.35921 0.36077 Eigenvalues --- 0.36775 0.40598 0.41588 0.41965 0.42334 Eigenvalues --- 0.42804 0.43411 0.44770 0.45302 0.46279 Eigenvalues --- 0.46512 0.46684 0.47366 0.47515 0.47601 Eigenvalues --- 0.48011 0.48572 0.49107 0.51976 0.52145 Eigenvalues --- 0.53482 0.53740 0.55866 0.58443 0.61886 Eigenvalues --- 0.63985 0.79992 1.27807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.74761830D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76635 1.93429 -1.77362 0.07298 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00699129 RMS(Int)= 0.00002345 Iteration 2 RMS(Cart)= 0.00003897 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30692 0.00000 -0.00022 0.00006 -0.00016 3.30676 R2 3.23508 0.00003 -0.00001 0.00005 0.00004 3.23512 R3 2.55508 0.00000 -0.00005 0.00003 -0.00002 2.55506 R4 2.53445 -0.00007 0.00009 -0.00009 -0.00000 2.53445 R5 2.65696 -0.00000 0.00010 -0.00005 0.00004 2.65701 R6 1.84699 -0.00001 0.00003 -0.00003 -0.00000 1.84699 R7 2.55389 -0.00002 0.00008 -0.00002 0.00006 2.55395 R8 2.74006 -0.00006 0.00005 -0.00011 -0.00006 2.73999 R9 2.53588 0.00007 -0.00007 0.00007 -0.00000 2.53588 R10 2.45478 0.00002 0.00001 0.00000 0.00001 2.45479 R11 2.60335 -0.00002 -0.00001 -0.00001 -0.00002 2.60333 R12 2.50134 0.00003 0.00001 0.00002 0.00003 2.50137 R13 2.50304 -0.00005 0.00003 -0.00005 -0.00002 2.50302 R14 2.55786 -0.00001 -0.00005 0.00001 -0.00005 2.55781 R15 2.19850 0.00003 -0.00002 0.00001 -0.00001 2.19849 R16 2.95168 0.00004 -0.00010 0.00011 0.00001 2.95169 R17 2.92380 0.00001 0.00000 -0.00001 -0.00001 2.92378 R18 2.90094 0.00003 0.00003 0.00002 0.00005 2.90099 R19 2.89351 0.00001 0.00004 0.00000 0.00004 2.89355 R20 2.84574 0.00001 0.00003 0.00001 0.00004 2.84577 R21 2.06765 -0.00001 0.00001 -0.00002 -0.00000 2.06765 R22 2.06543 -0.00000 -0.00000 -0.00001 -0.00001 2.06542 R23 2.05951 -0.00002 0.00003 -0.00002 0.00000 2.05951 R24 2.63796 0.00003 0.00006 0.00001 0.00007 2.63803 R25 2.64012 0.00001 -0.00006 0.00002 -0.00005 2.64007 R26 2.06165 0.00000 -0.00001 0.00000 -0.00001 2.06165 R27 2.06549 -0.00002 0.00002 -0.00002 -0.00000 2.06549 R28 2.06573 -0.00001 0.00000 -0.00001 -0.00001 2.06572 R29 2.61810 -0.00006 0.00002 -0.00006 -0.00004 2.61806 R30 2.63011 0.00000 0.00005 -0.00001 0.00004 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00001 0.00004 -0.00002 0.00002 2.59611 R33 2.77828 0.00002 0.00005 0.00002 0.00007 2.77835 R34 2.62108 0.00006 -0.00002 0.00007 0.00004 2.62112 R35 2.04739 0.00001 -0.00000 0.00001 0.00001 2.04739 R36 2.61973 -0.00001 -0.00005 0.00000 -0.00005 2.61969 R37 2.04873 0.00001 -0.00001 0.00001 0.00000 2.04873 R38 2.04309 -0.00001 0.00002 -0.00001 0.00000 2.04310 R39 2.04206 0.00001 -0.00003 0.00001 -0.00002 2.04204 R40 2.65273 -0.00000 0.00003 -0.00001 0.00001 2.65275 R41 2.65162 0.00005 0.00000 0.00004 0.00004 2.65166 R42 2.04374 -0.00001 0.00001 -0.00000 0.00000 2.04374 R43 2.61723 -0.00001 -0.00004 -0.00000 -0.00005 2.61719 R44 2.05014 -0.00001 0.00002 -0.00001 0.00001 2.05015 R45 2.61894 -0.00003 0.00001 -0.00003 -0.00002 2.61893 R46 2.04862 -0.00002 -0.00001 -0.00002 -0.00003 2.04859 R47 2.65171 0.00004 -0.00000 0.00003 0.00003 2.65175 R48 2.04984 0.00000 0.00001 0.00000 0.00001 2.04985 R49 2.64953 0.00002 -0.00004 0.00002 -0.00002 2.64951 R50 2.05009 0.00001 0.00001 0.00001 0.00002 2.05010 R51 2.69969 -0.00004 0.00003 -0.00004 -0.00001 2.69968 A1 1.56323 -0.00001 0.00005 -0.00003 0.00003 1.56326 A2 1.86983 -0.00003 0.00007 -0.00008 -0.00001 1.86982 A3 2.09783 0.00001 -0.00004 -0.00002 -0.00006 2.09777 A4 1.91029 -0.00000 0.00001 0.00001 0.00002 1.91030 A5 2.27473 -0.00001 0.00003 -0.00000 0.00003 2.27476 A6 1.95689 -0.00002 0.00004 -0.00002 0.00002 1.95691 A7 1.79373 -0.00003 0.00001 -0.00005 -0.00003 1.79370 A8 1.79188 -0.00002 0.00008 -0.00003 0.00006 1.79193 A9 1.87362 0.00001 -0.00002 0.00004 0.00002 1.87364 A10 1.90518 -0.00001 0.00004 -0.00015 -0.00011 1.90507 A11 1.93137 -0.00000 -0.00001 -0.00002 -0.00004 1.93133 A12 1.91900 -0.00001 0.00003 0.00003 0.00005 1.91905 A13 1.90850 -0.00000 0.00007 0.00001 0.00008 1.90858 A14 1.92550 0.00002 -0.00010 0.00010 -0.00000 1.92550 A15 1.94254 0.00002 -0.00002 0.00001 -0.00001 1.94254 A16 1.97280 -0.00001 0.00010 -0.00004 0.00006 1.97287 A17 1.85469 -0.00001 0.00010 -0.00009 0.00001 1.85470 A18 1.92017 -0.00001 0.00011 -0.00006 0.00005 1.92022 A19 1.89843 0.00001 -0.00010 0.00010 -0.00001 1.89842 A20 1.87135 0.00001 -0.00020 0.00009 -0.00012 1.87124 A21 1.94740 -0.00002 0.00013 -0.00019 -0.00006 1.94734 A22 1.89178 0.00002 -0.00004 0.00004 -0.00000 1.89178 A23 1.87701 -0.00000 -0.00006 0.00008 0.00002 1.87703 A24 1.89648 -0.00001 0.00005 -0.00010 -0.00005 1.89643 A25 1.94495 0.00002 -0.00008 0.00013 0.00004 1.94499 A26 1.90519 0.00000 -0.00002 0.00006 0.00005 1.90524 A27 2.14820 0.00001 -0.00010 0.00005 -0.00005 2.14815 A28 2.10599 -0.00001 0.00005 -0.00004 0.00001 2.10600 A29 2.02898 -0.00000 0.00005 -0.00001 0.00004 2.02902 A30 1.92651 -0.00001 -0.00000 -0.00003 -0.00004 1.92647 A31 1.93095 -0.00001 -0.00003 -0.00001 -0.00004 1.93091 A32 1.91975 -0.00001 0.00005 -0.00004 0.00001 1.91977 A33 1.89926 0.00001 -0.00003 0.00003 0.00000 1.89926 A34 1.89611 0.00001 0.00002 0.00004 0.00005 1.89616 A35 1.89047 0.00001 -0.00000 0.00002 0.00001 1.89049 A36 1.98161 0.00001 -0.00001 0.00002 0.00001 1.98162 A37 2.10767 0.00004 -0.00016 0.00010 -0.00006 2.10761 A38 2.19351 -0.00005 0.00017 -0.00012 0.00006 2.19357 A39 2.08313 0.00000 0.00002 0.00000 0.00002 2.08315 A40 2.04171 -0.00000 0.00003 -0.00001 0.00002 2.04173 A41 2.15835 -0.00000 -0.00006 0.00001 -0.00005 2.15830 A42 2.13459 0.00000 -0.00002 0.00001 -0.00001 2.13459 A43 2.05672 -0.00001 -0.00001 -0.00005 -0.00006 2.05667 A44 2.09184 0.00001 0.00002 0.00004 0.00006 2.09190 A45 1.99988 0.00003 -0.00006 0.00004 -0.00003 1.99985 A46 2.07734 0.00004 -0.00004 0.00008 0.00004 2.07738 A47 2.20596 -0.00007 0.00011 -0.00012 -0.00001 2.20595 A48 2.04867 0.00001 -0.00001 0.00002 0.00001 2.04868 A49 2.11015 0.00002 -0.00005 0.00007 0.00002 2.11017 A50 2.12437 -0.00002 0.00006 -0.00009 -0.00003 2.12434 A51 2.06644 -0.00000 -0.00003 0.00001 -0.00002 2.06642 A52 2.12105 0.00001 -0.00001 0.00003 0.00002 2.12107 A53 2.09569 -0.00001 0.00004 -0.00004 0.00000 2.09569 A54 1.92704 0.00001 -0.00004 0.00001 -0.00004 1.92700 A55 2.14413 -0.00001 0.00011 -0.00003 0.00008 2.14420 A56 2.21200 -0.00001 -0.00006 0.00002 -0.00004 2.21196 A57 1.92314 -0.00001 -0.00002 -0.00001 -0.00003 1.92311 A58 2.10535 0.00002 -0.00012 0.00005 -0.00008 2.10527 A59 2.25469 -0.00001 0.00015 -0.00004 0.00011 2.25480 A60 2.06906 -0.00001 -0.00004 -0.00000 -0.00004 2.06902 A61 2.08480 0.00001 -0.00002 0.00004 0.00002 2.08481 A62 2.12933 -0.00001 0.00006 -0.00004 0.00002 2.12935 A63 2.12577 -0.00007 0.00014 -0.00013 0.00000 2.12578 A64 2.08583 0.00004 -0.00002 0.00007 0.00004 2.08588 A65 2.07158 0.00003 -0.00011 0.00007 -0.00005 2.07153 A66 2.00181 0.00004 -0.00006 0.00005 -0.00001 2.00180 A67 2.12309 -0.00003 0.00004 -0.00006 -0.00002 2.12307 A68 2.15827 -0.00001 0.00002 0.00000 0.00003 2.15830 A69 2.11000 -0.00001 0.00004 -0.00002 0.00002 2.11002 A70 2.10226 -0.00002 0.00019 -0.00009 0.00010 2.10236 A71 2.07092 0.00003 -0.00022 0.00010 -0.00012 2.07080 A72 2.11096 -0.00002 0.00006 -0.00005 0.00001 2.11097 A73 2.07386 0.00001 0.00001 0.00000 0.00001 2.07387 A74 2.09837 0.00001 -0.00007 0.00005 -0.00002 2.09835 A75 2.09147 -0.00002 0.00008 -0.00004 0.00004 2.09151 A76 2.09834 0.00001 -0.00007 0.00004 -0.00003 2.09831 A77 2.09338 0.00001 -0.00001 0.00000 -0.00001 2.09337 A78 2.09049 -0.00001 0.00004 -0.00000 0.00004 2.09053 A79 2.09966 0.00000 -0.00007 0.00001 -0.00006 2.09961 A80 2.09303 0.00001 0.00003 -0.00001 0.00002 2.09305 A81 2.09186 0.00003 -0.00010 0.00005 -0.00005 2.09181 A82 2.09509 -0.00002 0.00007 -0.00004 0.00003 2.09511 A83 2.09624 -0.00000 0.00003 -0.00001 0.00003 2.09627 A84 3.14134 0.00002 -0.00004 0.00006 0.00002 3.14136 A85 3.14148 -0.00000 0.00012 -0.00012 0.00000 3.14148 D1 0.00680 0.00000 0.00000 0.00005 0.00005 0.00686 D2 3.12009 0.00000 0.00010 0.00010 0.00021 3.12029 D3 -0.00360 -0.00000 0.00021 -0.00009 0.00012 -0.00348 D4 3.13794 0.00000 0.00137 0.00000 0.00137 3.13931 D5 -2.80245 -0.00001 0.00033 -0.00019 0.00014 -2.80231 D6 -0.72302 -0.00003 0.00037 -0.00021 0.00015 -0.72287 D7 1.39925 -0.00001 0.00026 -0.00020 0.00006 1.39930 D8 3.11502 -0.00000 -0.00029 -0.00023 -0.00051 3.11450 D9 -0.00152 0.00000 0.00002 0.00017 0.00019 -0.00133 D10 -0.98114 0.00001 -0.00034 0.00014 -0.00020 -0.98134 D11 1.10643 -0.00001 -0.00022 -0.00008 -0.00030 1.10613 D12 -3.11910 0.00000 -0.00029 0.00005 -0.00024 -3.11933 D13 2.12945 -0.00000 -0.00072 -0.00035 -0.00107 2.12838 D14 -2.06616 -0.00001 -0.00060 -0.00057 -0.00117 -2.06733 D15 -0.00850 -0.00001 -0.00067 -0.00044 -0.00111 -0.00961 D16 -0.00346 -0.00000 -0.00002 -0.00031 -0.00033 -0.00379 D17 -3.13858 0.00000 0.00012 -0.00006 0.00006 -3.13852 D18 -3.11664 0.00000 0.00033 0.00014 0.00047 -3.11617 D19 0.03143 0.00001 0.00047 0.00039 0.00086 0.03229 D20 -0.00796 -0.00000 -0.00021 0.00000 -0.00021 -0.00818 D21 -3.11961 -0.00000 -0.00031 -0.00006 -0.00037 -3.11998 D22 0.00519 -0.00000 0.00038 -0.00007 0.00031 0.00550 D23 -3.13570 -0.00000 -0.00035 -0.00004 -0.00039 -3.13608 D24 0.00610 -0.00000 -0.00002 0.00002 0.00000 0.00611 D25 -3.14013 -0.00000 -0.00002 -0.00011 -0.00013 -3.14026 D26 0.00668 -0.00000 0.00001 0.00030 0.00031 0.00698 D27 3.14148 -0.00000 -0.00014 0.00003 -0.00011 3.14138 D28 -0.00812 0.00000 0.00000 -0.00020 -0.00019 -0.00831 D29 3.13822 -0.00000 0.00001 -0.00006 -0.00005 3.13816 D30 -0.92326 0.00000 0.00058 -0.00056 0.00001 -0.92325 D31 1.24796 -0.00001 0.00078 -0.00066 0.00012 1.24808 D32 -2.98738 -0.00001 0.00065 -0.00063 0.00002 -2.98736 D33 -2.99379 0.00001 0.00053 -0.00042 0.00010 -2.99369 D34 -0.82257 0.00000 0.00073 -0.00052 0.00021 -0.82236 D35 1.22528 0.00000 0.00060 -0.00049 0.00011 1.22539 D36 1.17283 -0.00000 0.00059 -0.00056 0.00002 1.17285 D37 -2.93913 -0.00001 0.00079 -0.00066 0.00013 -2.93900 D38 -0.89128 -0.00001 0.00066 -0.00063 0.00003 -0.89125 D39 1.15593 0.00001 -0.00006 0.00026 0.00020 1.15613 D40 -0.92886 0.00000 -0.00013 0.00040 0.00027 -0.92859 D41 -3.02876 0.00000 -0.00009 0.00031 0.00022 -3.02854 D42 -3.07624 0.00000 -0.00005 0.00023 0.00019 -3.07605 D43 1.12215 0.00000 -0.00012 0.00038 0.00026 1.12241 D44 -0.97774 -0.00000 -0.00008 0.00029 0.00021 -0.97753 D45 -0.96989 0.00000 -0.00000 0.00032 0.00032 -0.96958 D46 -3.05468 -0.00000 -0.00007 0.00046 0.00039 -3.05429 D47 1.12860 -0.00000 -0.00004 0.00038 0.00034 1.12894 D48 -3.09990 0.00000 0.00016 0.00008 0.00024 -3.09966 D49 0.04654 0.00000 -0.00008 0.00015 0.00007 0.04661 D50 1.12298 -0.00000 0.00015 0.00004 0.00019 1.12317 D51 -2.01377 -0.00000 -0.00009 0.00011 0.00002 -2.01375 D52 -0.98964 0.00000 0.00014 -0.00006 0.00008 -0.98956 D53 2.15680 0.00000 -0.00010 0.00001 -0.00009 2.15671 D54 1.12713 0.00000 0.00019 0.00026 0.00045 1.12758 D55 -0.97609 -0.00000 0.00025 0.00025 0.00050 -0.97558 D56 -3.06398 0.00000 0.00024 0.00026 0.00050 -3.06348 D57 -1.07347 0.00001 -0.00001 0.00034 0.00034 -1.07314 D58 3.10649 0.00001 0.00005 0.00033 0.00039 3.10688 D59 1.01860 0.00001 0.00004 0.00034 0.00038 1.01898 D60 -3.11845 -0.00000 0.00023 0.00022 0.00045 -3.11800 D61 1.06151 -0.00000 0.00030 0.00021 0.00050 1.06201 D62 -1.02638 -0.00000 0.00028 0.00022 0.00050 -1.02588 D63 1.93443 -0.00001 0.00079 -0.00062 0.00017 1.93459 D64 -1.23912 -0.00001 0.00090 -0.00056 0.00033 -1.23878 D65 -2.16538 -0.00001 0.00092 -0.00067 0.00024 -2.16513 D66 0.94426 -0.00001 0.00103 -0.00062 0.00041 0.94467 D67 -0.10361 0.00000 0.00074 -0.00054 0.00020 -0.10341 D68 3.00603 0.00000 0.00085 -0.00048 0.00037 3.00640 D69 -0.00121 -0.00000 -0.00009 -0.00001 -0.00010 -0.00131 D70 3.14130 0.00000 -0.00019 0.00007 -0.00013 3.14117 D71 3.13574 -0.00000 0.00014 -0.00008 0.00006 3.13580 D72 -0.00494 0.00000 0.00004 -0.00000 0.00004 -0.00490 D73 3.14127 -0.00000 0.00016 -0.00004 0.00012 3.14139 D74 0.00802 -0.00000 0.00018 -0.00007 0.00011 0.00813 D75 0.00420 0.00000 -0.00006 0.00002 -0.00004 0.00416 D76 -3.12904 -0.00000 -0.00004 -0.00001 -0.00005 -3.12909 D77 -3.13856 0.00000 -0.00010 0.00006 -0.00004 -3.13860 D78 0.00307 0.00000 -0.00010 0.00006 -0.00004 0.00303 D79 0.00214 -0.00000 0.00000 -0.00002 -0.00002 0.00212 D80 -3.13942 -0.00000 0.00001 -0.00002 -0.00002 -3.13943 D81 -0.00079 -0.00000 0.00005 -0.00003 0.00003 -0.00077 D82 -3.14097 -0.00000 0.00000 -0.00001 -0.00001 -3.14098 D83 3.13229 0.00000 0.00003 0.00000 0.00003 3.13232 D84 -0.00789 0.00000 -0.00002 0.00002 0.00000 -0.00789 D85 0.00003 0.00001 -0.00037 0.00011 -0.00026 -0.00024 D86 -3.14150 -0.00000 -0.00166 0.00001 -0.00165 3.14003 D87 3.14085 0.00000 0.00042 0.00007 0.00050 3.14134 D88 -0.00068 -0.00000 -0.00086 -0.00003 -0.00089 -0.00158 D89 -3.09738 -0.00000 -0.01214 -0.00008 -0.01222 -3.10960 D90 0.04485 -0.00001 -0.01204 -0.00014 -0.01218 0.03267 D91 0.04502 -0.00000 -0.01297 -0.00004 -0.01301 0.03201 D92 -3.09594 -0.00000 -0.01287 -0.00010 -0.01297 -3.10891 D93 -3.14140 -0.00000 0.00004 -0.00003 0.00002 -3.14138 D94 0.00163 0.00000 -0.00001 0.00002 0.00000 0.00163 D95 0.00016 -0.00000 0.00004 -0.00002 0.00001 0.00017 D96 -3.14000 0.00000 -0.00002 0.00002 0.00000 -3.13999 D97 3.14077 0.00000 -0.00007 0.00005 -0.00002 3.14075 D98 -0.00227 0.00000 -0.00001 0.00001 -0.00001 -0.00228 D99 -0.00222 0.00000 -0.00002 0.00003 0.00001 -0.00221 D100 3.13792 -0.00000 0.00004 -0.00001 0.00003 3.13795 D101 -3.13940 -0.00000 -0.00063 -0.00005 -0.00068 -3.14008 D102 0.00546 -0.00000 -0.00156 -0.00009 -0.00165 0.00381 D103 0.00156 0.00000 -0.00073 0.00001 -0.00072 0.00084 D104 -3.13677 -0.00000 -0.00165 -0.00003 -0.00168 -3.13845 D105 3.13982 0.00000 0.00051 0.00006 0.00057 3.14039 D106 -0.00037 0.00000 0.00036 0.00003 0.00039 0.00003 D107 -0.00116 0.00000 0.00060 0.00001 0.00061 -0.00055 D108 -3.14134 -0.00000 0.00045 -0.00003 0.00043 -3.14091 D109 -0.00088 -0.00000 0.00037 -0.00002 0.00034 -0.00054 D110 -3.14095 -0.00000 -0.00010 -0.00002 -0.00012 -3.14107 D111 3.13750 0.00000 0.00128 0.00002 0.00129 3.13879 D112 -0.00256 0.00000 0.00080 0.00002 0.00083 -0.00174 D113 0.00009 -0.00000 -0.00011 -0.00001 -0.00012 -0.00003 D114 -3.14078 -0.00000 -0.00025 -0.00003 -0.00028 -3.14105 D115 3.14025 0.00000 0.00004 0.00002 0.00006 3.14031 D116 -0.00061 0.00000 -0.00010 0.00001 -0.00009 -0.00071 D117 -0.00021 0.00000 0.00013 0.00002 0.00015 -0.00006 D118 -3.14142 0.00000 -0.00011 0.00003 -0.00008 -3.14150 D119 3.13986 0.00000 0.00060 0.00002 0.00062 3.14047 D120 -0.00135 0.00000 0.00036 0.00003 0.00039 -0.00097 D121 0.00061 -0.00000 -0.00026 -0.00000 -0.00027 0.00034 D122 -3.14137 -0.00000 -0.00001 -0.00002 -0.00003 -3.14140 D123 3.14147 0.00000 -0.00013 0.00001 -0.00011 3.14136 D124 -0.00050 0.00000 0.00012 0.00000 0.00012 -0.00038 Item Value Threshold Converged? Maximum Force 0.000070 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.046590 0.000006 NO RMS Displacement 0.006993 0.000004 NO Predicted change in Energy=-1.126472D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751740 -1.726306 2.561973 2 9 0 -3.568283 -1.139085 1.734702 3 9 0 -7.013061 -1.108139 -1.431512 4 8 0 -0.873473 0.282500 -1.262137 5 7 0 -2.124222 2.040887 0.723530 6 7 0 1.548634 -1.019313 0.231700 7 7 0 -1.815127 2.739538 -0.391314 8 7 0 -3.472518 3.766191 0.740157 9 7 0 8.653505 0.949836 -1.666338 10 6 0 -1.560687 -0.213506 -0.140251 11 6 0 -0.888130 -1.565958 0.257595 12 6 0 -1.434763 0.800630 1.021428 13 6 0 -3.038454 -0.459440 -0.475471 14 6 0 -0.808661 -2.520262 -0.937215 15 6 0 0.477384 -1.388187 0.867152 16 6 0 -3.968970 -0.905676 0.464628 17 6 0 -3.520729 -0.245878 -1.769147 18 6 0 2.651095 -0.973141 1.056499 19 6 0 -5.305012 -1.131049 0.175529 20 6 0 -4.853185 -0.458141 -2.110675 21 6 0 -3.113245 2.664643 1.381971 22 6 0 2.404160 -1.326465 2.360923 23 6 0 -5.724239 -0.897709 -1.125885 24 6 0 3.946730 -0.565914 0.493380 25 6 0 -2.654105 3.761965 -0.337918 26 6 0 5.114626 -0.535009 1.271611 27 6 0 4.027513 -0.195612 -0.857663 28 6 0 6.325174 -0.146567 0.722257 29 6 0 5.233101 0.194581 -1.418881 30 6 0 6.391964 0.221669 -0.630160 31 6 0 7.638381 0.622971 -1.201410 32 1 0 -1.528871 -2.013253 1.023457 33 1 0 -0.376243 1.023495 1.177814 34 1 0 -1.856900 0.403548 1.944410 35 1 0 -0.155373 -2.109732 -1.708517 36 1 0 -1.800649 -2.684117 -1.365911 37 1 0 -0.408479 -3.486168 -0.618132 38 1 0 -1.068843 1.238409 -1.320033 39 1 0 -2.817260 0.089536 -2.522731 40 1 0 -5.989525 -1.475980 0.941225 41 1 0 -5.213881 -0.288909 -3.118952 42 1 0 -3.527515 2.291707 2.308366 43 1 0 3.087599 -1.373923 3.196600 44 1 0 -2.666362 4.526410 -1.102848 45 1 0 5.085530 -0.818293 2.318461 46 1 0 3.126799 -0.218073 -1.460499 47 1 0 7.221054 -0.127139 1.333539 48 1 0 5.283378 0.479243 -2.464529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437545 0.000000 3 F 8.753410 4.678927 0.000000 4 O 4.615240 4.273634 6.297388 0.000000 5 N 5.083579 3.635932 6.201718 2.932434 0.000000 6 N 2.562236 5.334436 8.722200 3.129356 4.805892 7 N 5.937548 4.757858 6.550201 2.771657 1.351491 8 N 7.164558 5.005998 6.403958 4.785428 2.189715 9 N 9.352980 12.857012 15.802901 9.558871 11.093298 10 C 3.864958 2.898721 5.674160 1.406028 2.479109 11 C 2.832851 3.089869 6.370044 2.393031 3.841140 12 C 3.679604 2.970381 6.385743 2.407940 1.449943 13 C 5.019621 2.372235 4.139120 2.420013 2.919771 14 C 3.912740 4.081949 6.382241 2.822278 5.029201 15 C 1.749861 4.145132 7.840219 3.024877 4.306684 16 C 5.230429 1.352078 3.592051 3.738393 3.486023 17 C 6.261331 3.616218 3.613014 2.746672 3.659639 18 C 2.537963 6.258447 9.980196 4.401736 5.656756 19 C 6.537101 2.333948 2.345322 4.868628 4.525363 20 C 7.406557 4.111154 2.355593 4.136022 4.661019 21 C 5.967491 3.847054 6.112130 4.205055 1.341932 22 C 1.711953 6.008106 10.154519 5.143754 5.875913 23 C 7.498345 3.590176 1.341174 4.994136 5.001580 24 C 3.979139 7.638379 11.140746 5.199615 6.610964 25 C 7.080273 5.399237 6.626790 4.016404 2.090348 26 C 4.703083 8.716207 12.438494 6.553284 7.703022 27 C 4.976708 8.081251 11.093073 4.940835 6.733940 28 C 6.078099 9.994530 13.545177 7.479467 8.727958 29 C 6.294410 9.443946 12.315263 6.109218 7.882194 30 C 6.767307 10.327185 13.494637 7.293125 8.812914 31 C 8.191946 11.718144 14.755149 8.518877 10.051084 32 H 2.765964 2.330073 6.076384 3.305142 4.108582 33 H 3.278666 3.895638 7.443103 2.598013 2.072894 34 H 3.423838 2.313553 6.345710 3.356147 2.059827 35 H 4.382575 4.944277 6.935979 2.537262 5.197967 36 H 4.781252 3.889146 5.445847 3.109863 5.176498 37 H 3.815272 4.585738 7.066619 3.851470 5.940722 38 H 5.212872 4.607720 6.391591 0.977386 2.435969 39 H 6.472192 4.494361 4.497769 2.324789 3.850491 40 H 6.937878 2.570120 2.610137 5.841323 5.230327 41 H 8.362276 5.195070 2.599161 4.755356 5.453312 42 H 5.875438 3.478662 6.139598 4.881531 2.131630 43 H 2.446050 6.818582 11.113657 6.189843 6.703736 44 H 8.013164 6.400233 7.123900 4.609837 3.131676 45 H 4.434582 8.679411 12.669736 7.038618 7.918286 46 H 4.908763 7.475406 10.178890 4.036347 6.119322 47 H 6.776312 10.844112 14.533337 8.510387 9.612837 48 H 7.117999 9.929976 12.441435 6.276246 8.214316 6 7 8 9 10 6 N 0.000000 7 N 5.082519 0.000000 8 N 6.954965 2.254148 0.000000 9 N 7.613099 10.696774 12.679255 0.000000 10 C 3.233505 2.974600 4.502022 10.392883 0.000000 11 C 2.497461 4.451709 5.945060 10.053533 1.561967 12 C 3.582809 2.428967 3.609170 10.441240 1.547200 13 C 4.674926 3.425941 4.418384 11.836643 1.535139 14 C 3.029200 5.382981 7.030591 10.104740 2.553785 15 C 1.299017 4.886457 6.495034 8.873211 2.558998 16 C 5.523687 4.319637 4.706243 12.934868 2.577751 17 C 5.504547 3.704080 4.732401 12.233244 2.548747 18 C 1.377623 5.985590 7.749837 6.865902 4.443913 19 C 6.854787 5.242332 5.259258 14.232454 3.868019 20 C 6.839951 4.734042 5.280006 13.587145 3.844862 21 C 6.052088 2.198921 1.324541 12.275550 3.607123 22 C 2.315136 6.473760 7.943385 7.775262 4.818149 23 C 7.399494 5.389835 5.504936 14.506034 4.332987 24 C 2.454569 6.701321 8.594956 5.395888 5.554937 25 C 6.391252 1.323665 1.353537 11.727524 4.127833 26 C 3.745966 7.842797 9.618825 4.833216 6.830558 27 C 2.830201 6.555077 8.631302 4.833819 5.634091 28 C 4.880334 8.708280 10.550107 3.511212 7.933171 29 C 4.215833 7.563744 9.654307 3.511525 6.925098 30 C 5.073528 8.587960 10.571159 2.591999 7.979602 31 C 6.468069 9.721365 11.709039 1.163390 9.297774 32 H 3.329539 4.967146 6.104096 10.940551 2.143435 33 H 2.961984 2.734475 4.159428 9.467363 2.161105 34 H 4.068854 3.303664 3.920180 11.126748 2.194153 35 H 2.803051 5.291997 7.178156 9.325184 2.833732 36 H 4.067141 5.510544 6.988358 11.071820 2.768347 37 H 3.261577 6.386668 7.989368 10.143788 3.502324 38 H 3.788981 1.916468 4.051137 9.732793 1.934387 39 H 5.279912 3.545381 4.959193 11.534815 2.710539 40 H 7.585237 6.080449 5.818600 15.069914 4.730543 41 H 7.582346 5.306885 5.862500 13.998177 4.714252 42 H 6.406457 3.228172 2.153231 12.883172 4.017491 43 H 3.359284 7.336921 8.688499 7.747731 5.838467 44 H 7.092408 2.103281 2.150463 11.884813 4.961443 45 H 4.111522 8.223145 9.836093 5.633413 7.112189 46 H 2.448699 5.857752 8.016747 5.652509 4.869867 47 H 5.846911 9.635638 11.395727 3.494432 8.904970 48 H 4.843927 7.732783 9.886341 3.495186 7.261087 11 12 13 14 15 11 C 0.000000 12 C 2.546172 0.000000 13 C 2.526987 2.529884 0.000000 14 C 1.531203 3.905972 3.071185 0.000000 15 C 1.505918 2.910503 3.876381 2.488221 0.000000 16 C 3.157596 3.105433 1.395984 3.815705 4.490535 17 C 3.575035 3.637821 1.397066 3.635966 4.923398 18 C 3.676383 4.454406 5.914541 4.282334 2.221066 19 C 4.439001 4.407466 2.451967 4.835833 5.829285 20 C 4.749487 4.804184 2.442774 4.689087 6.176359 21 C 4.910534 2.534134 3.635324 6.129679 5.439033 22 C 3.914143 4.588693 6.198299 4.756583 2.438776 23 C 5.074301 5.088705 2.797956 5.179883 6.532449 24 C 4.942828 5.577342 7.052858 5.336649 3.584997 25 C 5.644472 3.479097 4.241097 6.575043 6.146745 26 C 6.174477 6.688873 8.338509 6.626120 4.732390 27 C 5.223523 5.861735 7.081213 5.366461 4.123184 28 C 7.366297 7.823254 9.445103 7.699342 5.979905 29 C 6.586314 7.126206 8.350832 6.641179 5.508897 30 C 7.548741 8.020012 9.456248 7.711126 6.309980 31 C 8.923087 9.343153 10.756087 9.016775 7.720336 32 H 1.094151 2.815457 2.634381 2.149418 2.107177 33 H 2.795371 1.092973 3.466961 4.149524 2.577092 34 H 2.768179 1.089848 2.827834 4.236890 3.133637 35 H 2.167538 4.190424 3.543448 1.090976 2.748651 36 H 2.172267 4.239897 2.697079 1.093009 3.443173 37 H 2.164294 4.702984 4.012257 1.093130 2.718888 38 H 3.222739 2.409977 2.734108 3.787064 3.751480 39 H 3.767282 3.870144 2.131097 3.655048 4.952742 40 H 5.147784 5.092666 3.427711 5.608959 6.467929 41 H 5.634186 5.710655 3.427762 5.398600 7.034766 42 H 5.104273 2.873870 3.944330 6.409447 5.626538 43 H 4.947832 5.469169 7.200619 5.795115 3.498536 44 H 6.490753 4.462154 5.038924 7.289313 6.981869 45 H 6.363237 6.842327 8.598486 6.945330 4.864780 46 H 4.570371 5.292029 6.248111 4.589308 3.715713 47 H 8.305824 8.710989 10.423073 8.680995 6.876398 48 H 7.048426 7.575526 8.607576 6.960076 6.138808 16 17 18 19 20 16 C 0.000000 17 C 2.371920 0.000000 18 C 6.646812 6.826756 0.000000 19 C 1.385417 2.783694 8.006290 0.000000 20 C 2.759405 1.391811 8.161522 2.425630 0.000000 21 C 3.784305 4.308911 6.824003 4.546056 4.997774 22 C 6.662565 7.302701 1.373804 8.015327 8.568444 23 C 2.368706 2.386237 8.655328 1.387038 1.386279 24 C 7.923040 7.809251 1.470241 9.274435 9.177757 25 C 4.915264 4.343069 7.246432 5.588606 5.078180 26 C 9.126901 9.159648 2.511418 10.494070 10.526302 27 C 8.136116 7.603242 2.482558 9.436024 8.972501 28 C 10.325309 10.156710 3.780714 11.684577 11.535957 29 C 9.457076 8.771900 3.762690 10.740170 10.131031 30 C 10.479428 9.988862 4.273932 11.802467 11.362546 31 C 11.825524 11.207272 5.702521 13.134076 12.571189 32 H 2.737352 3.858724 4.307556 3.969447 4.826202 33 H 4.139809 4.492624 3.628505 5.471691 5.749123 34 H 2.892173 4.120750 4.796423 4.168142 5.115071 35 H 4.551465 3.847499 4.100416 5.570120 4.995891 36 H 3.348932 3.011028 5.349162 4.131418 3.850665 37 H 4.528620 4.637932 4.298917 5.491131 5.581402 38 H 4.024034 2.901130 4.937287 5.078992 4.221924 39 H 3.352790 1.084094 6.621410 3.867731 2.148193 40 H 2.152913 3.867069 8.656006 1.083433 3.411944 41 H 3.843469 2.165777 8.930868 3.401633 1.084142 42 H 3.717191 4.802655 7.099410 4.407238 5.370939 43 H 7.581430 8.342728 2.220629 8.923103 9.594888 44 H 5.801839 4.893734 7.948785 6.372093 5.535672 45 H 9.242743 9.544836 2.746453 10.613828 10.886920 46 H 7.384365 6.654747 2.670524 8.637450 8.010026 47 H 11.250678 11.181532 4.655856 12.619475 12.560232 48 H 9.803259 8.861244 4.629899 11.030727 10.185961 21 22 23 24 25 21 C 0.000000 22 C 6.879610 0.000000 23 C 5.079073 8.855085 0.000000 24 C 7.814687 2.538834 9.811206 0.000000 25 C 2.091158 7.665631 5.635528 7.936789 0.000000 26 C 8.828805 3.026488 11.106779 1.403774 9.022624 27 C 8.011706 3.778016 9.780673 1.403199 7.783095 28 C 9.870251 4.410412 12.213443 2.425949 9.850281 29 C 9.143712 4.960182 11.015546 2.426900 8.723688 30 C 10.018272 5.219759 12.177895 2.803890 9.718563 31 C 11.244542 6.624770 13.449081 4.232499 10.795099 32 H 4.951916 4.210608 4.844092 5.688407 6.039257 33 H 3.197846 3.827884 6.131812 4.656476 3.871087 34 H 2.647128 4.617689 5.106495 6.060319 4.138057 35 H 6.410521 4.870838 5.728938 4.904995 6.526793 36 H 6.154917 5.780392 4.317804 6.401259 6.583094 37 H 7.010610 4.631418 5.934243 5.360149 7.593207 38 H 3.676213 5.673602 5.125759 5.630278 3.137824 39 H 4.686734 7.288234 3.372886 7.434924 4.276302 40 H 5.060831 8.514214 2.162803 9.987890 6.340134 41 H 5.778793 9.441403 2.145559 9.851014 5.540413 42 H 1.081161 6.948287 5.176104 8.205152 3.150764 43 H 7.619275 1.080600 9.826451 2.949302 8.475690 44 H 3.136910 8.483162 6.226734 8.497805 1.081502 45 H 8.956995 2.729430 11.345525 2.165983 9.377477 46 H 7.438268 4.044008 8.883397 2.147306 7.107724 47 H 10.704864 5.069159 13.199362 3.408751 10.744192 48 H 9.490774 5.902157 11.173880 3.410015 8.848863 26 27 28 29 30 26 C 0.000000 27 C 2.414708 0.000000 28 C 1.384956 2.788870 0.000000 29 C 2.790177 1.385878 2.427649 0.000000 30 C 2.412652 2.411744 1.403243 1.402062 0.000000 31 C 3.718345 3.718414 2.452997 2.452791 1.428609 32 H 6.810494 6.141322 8.078444 7.520891 8.394579 33 H 5.708535 5.002245 6.818032 6.236559 7.051264 34 H 7.066521 6.544992 8.291116 7.850064 8.643220 35 H 6.255702 4.678071 7.194453 5.867657 7.033200 36 H 7.706894 6.357551 8.765193 7.600220 8.723751 37 H 6.541037 5.528397 7.634898 6.783549 7.745595 38 H 6.935195 5.314419 7.794908 6.388572 7.561305 39 H 8.814868 7.050155 9.704112 8.126366 9.402611 40 H 11.148845 10.257505 12.388184 11.589142 12.595735 41 H 11.225670 9.514489 12.162439 10.595444 11.880674 42 H 9.151600 8.560896 10.273091 9.748780 10.550643 43 H 2.918595 4.325379 4.255663 5.325979 5.301777 44 H 9.581221 8.195460 10.296380 9.014773 10.040294 45 H 1.084892 3.405128 2.129741 3.874973 3.388607 46 H 3.393572 1.084067 3.872872 2.146747 3.397667 47 H 2.146446 3.873597 1.084732 3.410465 2.159901 48 H 3.875039 2.148172 3.410657 1.084868 2.158753 31 32 33 34 35 31 C 0.000000 32 H 9.794805 0.000000 33 H 8.369906 3.251802 0.000000 34 H 10.005232 2.607045 1.778861 0.000000 35 H 8.274504 3.059328 4.265771 4.749279 0.000000 36 H 10.002958 2.496598 4.716552 4.527148 1.776016 37 H 9.054126 2.473777 4.854228 4.877955 1.774142 38 H 8.729753 4.034461 2.600984 3.460435 3.492191 39 H 10.552292 4.319388 4.530439 4.579983 3.547586 40 H 13.954078 4.493647 6.149170 4.649473 6.438953 41 H 13.026478 5.806222 6.602071 6.114447 5.558167 42 H 11.822878 4.917138 3.580087 2.547266 6.846850 43 H 6.636241 5.142284 4.671329 5.401430 5.926083 44 H 11.019722 6.970097 4.766180 5.190279 7.121115 45 H 4.580805 6.845090 5.875732 7.059047 6.734347 46 H 4.596613 5.573864 4.557794 6.067707 3.796385 47 H 2.676339 8.956269 7.685514 9.113947 8.221706 48 H 2.676223 8.048932 6.752346 8.392141 6.070778 36 37 38 39 40 36 H 0.000000 37 H 1.772173 0.000000 38 H 3.990471 4.821865 0.000000 39 H 3.172520 4.713320 2.413163 0.000000 40 H 4.932460 6.133557 6.057583 4.951071 0.000000 41 H 4.523309 6.290346 4.769712 2.498498 4.300675 42 H 6.421932 7.188646 4.507747 5.356633 4.703832 43 H 6.813816 5.588947 6.670852 8.349839 9.353679 44 H 7.267074 8.338729 3.661992 4.660976 7.158935 45 H 8.029655 6.776819 7.439420 9.312110 11.179722 46 H 5.510904 4.887558 4.443477 6.046056 9.510940 47 H 9.757883 8.561651 8.810707 10.755720 13.285055 48 H 7.835639 7.178503 6.498993 8.110215 11.937353 41 42 43 44 45 41 H 0.000000 42 H 6.241730 0.000000 43 H 10.487040 7.614823 0.000000 44 H 5.808772 4.167956 9.295550 0.000000 45 H 11.658627 9.157334 2.252018 10.018136 0.000000 46 H 8.504259 8.048803 4.798551 7.496583 4.298538 47 H 13.209029 11.060418 4.702225 11.196092 2.451168 48 H 10.545651 10.183191 6.348547 9.023973 4.959812 46 47 48 46 H 0.000000 47 H 4.957604 0.000000 48 H 2.478943 4.306693 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738633 0.0623965 0.0595070 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.4421624125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000043 -0.000319 0.000092 Rot= 1.000000 -0.000236 -0.000024 0.000037 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1374. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2299 1768. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1374. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2421 910. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957015 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005575 -0.000008431 0.000028663 2 9 0.000008048 -0.000008634 0.000002813 3 9 0.000065200 0.000007200 0.000019602 4 8 0.000039718 -0.000007494 0.000014325 5 7 0.000074351 -0.000062568 -0.000055697 6 7 0.000010170 0.000004542 -0.000044237 7 7 0.000019211 -0.000023343 0.000008456 8 7 -0.000054509 -0.000014299 0.000018879 9 7 0.000036128 0.000017124 -0.000025370 10 6 -0.000024544 0.000066713 -0.000034370 11 6 0.000000982 -0.000061778 -0.000002820 12 6 -0.000014581 0.000021796 0.000055177 13 6 0.000009553 -0.000005678 0.000020656 14 6 0.000006323 -0.000007416 -0.000023794 15 6 -0.000016665 0.000005175 0.000019145 16 6 -0.000059214 -0.000000880 -0.000026696 17 6 -0.000020485 -0.000010214 -0.000022415 18 6 -0.000044865 -0.000023594 -0.000005245 19 6 0.000091787 -0.000001783 0.000069390 20 6 0.000026521 0.000007366 0.000011823 21 6 -0.000034906 0.000077694 0.000006692 22 6 0.000032599 0.000012927 -0.000001561 23 6 -0.000108127 0.000000212 -0.000069689 24 6 0.000025284 0.000011231 0.000013140 25 6 0.000000180 -0.000003473 0.000060095 26 6 0.000009832 -0.000017469 0.000037334 27 6 0.000002284 0.000013322 -0.000056836 28 6 0.000034667 -0.000002040 0.000030792 29 6 -0.000025372 0.000001540 -0.000014269 30 6 0.000003279 0.000010417 -0.000029503 31 6 -0.000062948 -0.000026013 0.000051209 32 1 -0.000010378 0.000018872 -0.000010969 33 1 0.000003028 -0.000015293 -0.000007988 34 1 0.000009381 0.000015300 -0.000010604 35 1 0.000005756 0.000005367 -0.000005395 36 1 0.000013135 0.000007518 0.000006832 37 1 -0.000006318 0.000011158 0.000001934 38 1 -0.000031703 -0.000016159 -0.000001181 39 1 0.000002944 0.000006067 0.000005662 40 1 -0.000018147 -0.000002549 -0.000009712 41 1 -0.000008719 0.000003650 -0.000006281 42 1 0.000013302 -0.000002147 -0.000005664 43 1 0.000015477 0.000002871 -0.000005801 44 1 0.000005171 -0.000008442 0.000007293 45 1 -0.000029627 -0.000003749 -0.000014303 46 1 0.000012523 0.000002592 0.000006323 47 1 0.000000799 -0.000000075 -0.000003857 48 1 -0.000000951 0.000002866 -0.000001981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108127 RMS 0.000028685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085186 RMS 0.000017989 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= -1.22D-07 DEPred=-1.13D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.57D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00020 0.00173 0.00341 0.00424 0.00637 Eigenvalues --- 0.00795 0.00966 0.01282 0.01373 0.01485 Eigenvalues --- 0.01754 0.01784 0.01844 0.02010 0.02049 Eigenvalues --- 0.02063 0.02125 0.02131 0.02162 0.02169 Eigenvalues --- 0.02171 0.02175 0.02186 0.02203 0.02206 Eigenvalues --- 0.02228 0.02236 0.02261 0.02270 0.02281 Eigenvalues --- 0.02423 0.02457 0.02505 0.02847 0.03630 Eigenvalues --- 0.03872 0.04779 0.04839 0.05029 0.05357 Eigenvalues --- 0.05576 0.05609 0.05681 0.05942 0.05981 Eigenvalues --- 0.06721 0.07941 0.08759 0.09367 0.12719 Eigenvalues --- 0.14894 0.15573 0.15990 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16002 0.16005 0.16037 Eigenvalues --- 0.16094 0.16120 0.16199 0.16342 0.17089 Eigenvalues --- 0.17568 0.18664 0.19678 0.21925 0.22083 Eigenvalues --- 0.22539 0.22756 0.23456 0.23955 0.24045 Eigenvalues --- 0.24359 0.24731 0.24808 0.24964 0.25008 Eigenvalues --- 0.25021 0.25474 0.25793 0.26174 0.26316 Eigenvalues --- 0.27493 0.28045 0.29165 0.30015 0.30914 Eigenvalues --- 0.31917 0.32753 0.33360 0.34166 0.34433 Eigenvalues --- 0.34475 0.34518 0.34615 0.34806 0.35244 Eigenvalues --- 0.35399 0.35401 0.35478 0.35483 0.35533 Eigenvalues --- 0.35600 0.35695 0.35894 0.35958 0.36105 Eigenvalues --- 0.37359 0.40284 0.41570 0.41764 0.42337 Eigenvalues --- 0.42826 0.43798 0.45093 0.45334 0.46268 Eigenvalues --- 0.46536 0.46693 0.47367 0.47516 0.47609 Eigenvalues --- 0.47965 0.48835 0.49001 0.51355 0.52220 Eigenvalues --- 0.53352 0.53732 0.55792 0.57977 0.62023 Eigenvalues --- 0.63914 0.76077 1.28675 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.74780054D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.16251 0.14116 0.53391 -2.00000 1.16242 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00432172 RMS(Int)= 0.00000773 Iteration 2 RMS(Cart)= 0.00001284 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30676 0.00003 -0.00020 0.00007 -0.00013 3.30663 R2 3.23512 0.00001 0.00009 -0.00002 0.00007 3.23520 R3 2.55506 0.00001 -0.00003 0.00001 -0.00002 2.55504 R4 2.53445 -0.00007 -0.00001 -0.00004 -0.00005 2.53440 R5 2.65701 -0.00001 0.00009 -0.00004 0.00005 2.65706 R6 1.84699 -0.00001 0.00002 -0.00002 0.00000 1.84700 R7 2.55395 -0.00004 0.00006 -0.00003 0.00003 2.55398 R8 2.73999 -0.00004 -0.00003 -0.00003 -0.00006 2.73994 R9 2.53588 0.00007 0.00001 0.00003 0.00004 2.53592 R10 2.45479 0.00003 0.00003 0.00002 0.00005 2.45483 R11 2.60333 -0.00000 -0.00006 0.00002 -0.00005 2.60328 R12 2.50137 0.00003 0.00003 0.00001 0.00003 2.50140 R13 2.50302 -0.00004 -0.00003 -0.00001 -0.00004 2.50298 R14 2.55781 0.00001 -0.00006 0.00002 -0.00005 2.55777 R15 2.19849 0.00005 -0.00001 0.00001 -0.00000 2.19849 R16 2.95169 0.00002 0.00003 0.00001 0.00004 2.95173 R17 2.92378 0.00003 0.00002 0.00002 0.00005 2.92383 R18 2.90099 0.00001 0.00005 -0.00002 0.00003 2.90102 R19 2.89355 -0.00000 0.00005 -0.00002 0.00003 2.89358 R20 2.84577 -0.00000 0.00005 -0.00001 0.00003 2.84581 R21 2.06765 -0.00001 -0.00000 -0.00000 -0.00001 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05951 -0.00002 0.00000 -0.00001 -0.00001 2.05950 R24 2.63803 0.00000 0.00009 -0.00002 0.00007 2.63810 R25 2.64007 0.00002 -0.00006 0.00002 -0.00004 2.64003 R26 2.06165 0.00001 -0.00001 0.00001 -0.00001 2.06164 R27 2.06549 -0.00002 -0.00001 -0.00001 -0.00002 2.06547 R28 2.06572 -0.00001 -0.00001 -0.00000 -0.00002 2.06570 R29 2.61806 -0.00004 -0.00006 -0.00002 -0.00008 2.61798 R30 2.63014 -0.00001 0.00005 -0.00001 0.00004 2.63018 R31 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59611 -0.00001 0.00003 -0.00003 -0.00000 2.59611 R33 2.77835 0.00001 0.00007 -0.00003 0.00005 2.77840 R34 2.62112 0.00005 0.00007 0.00002 0.00009 2.62121 R35 2.04739 0.00001 0.00001 0.00000 0.00001 2.04740 R36 2.61969 0.00000 -0.00006 0.00002 -0.00005 2.61964 R37 2.04873 0.00001 0.00001 0.00000 0.00001 2.04874 R38 2.04310 -0.00001 0.00000 -0.00001 -0.00000 2.04309 R39 2.04204 0.00001 -0.00001 0.00000 -0.00000 2.04204 R40 2.65275 -0.00000 -0.00000 -0.00001 -0.00002 2.65273 R41 2.65166 0.00004 0.00005 -0.00000 0.00005 2.65171 R42 2.04374 -0.00001 0.00000 -0.00000 -0.00000 2.04374 R43 2.61719 0.00000 -0.00005 0.00002 -0.00003 2.61716 R44 2.05015 -0.00001 0.00001 0.00000 0.00001 2.05016 R45 2.61893 -0.00002 -0.00002 -0.00000 -0.00002 2.61891 R46 2.04859 -0.00001 -0.00002 -0.00001 -0.00003 2.04856 R47 2.65175 0.00003 0.00005 0.00000 0.00005 2.65179 R48 2.04985 -0.00000 0.00002 -0.00001 0.00001 2.04986 R49 2.64951 0.00002 -0.00001 0.00002 0.00000 2.64952 R50 2.05010 0.00000 0.00002 -0.00001 0.00002 2.05012 R51 2.69968 -0.00004 -0.00001 -0.00002 -0.00003 2.69965 A1 1.56326 -0.00001 0.00005 -0.00002 0.00002 1.56328 A2 1.86982 -0.00003 -0.00009 -0.00005 -0.00014 1.86968 A3 2.09777 0.00003 0.00003 0.00003 0.00006 2.09783 A4 1.91030 -0.00001 0.00000 -0.00001 -0.00001 1.91029 A5 2.27476 -0.00002 -0.00004 -0.00002 -0.00006 2.27470 A6 1.95691 -0.00003 0.00000 -0.00005 -0.00005 1.95686 A7 1.79370 -0.00002 -0.00001 -0.00001 -0.00002 1.79368 A8 1.79193 -0.00004 0.00007 -0.00005 0.00002 1.79195 A9 1.87364 0.00001 -0.00004 0.00001 -0.00003 1.87361 A10 1.90507 0.00001 -0.00008 0.00001 -0.00007 1.90500 A11 1.93133 -0.00001 0.00004 0.00002 0.00005 1.93138 A12 1.91905 -0.00003 0.00003 -0.00006 -0.00003 1.91902 A13 1.90858 -0.00001 0.00003 -0.00003 -0.00001 1.90857 A14 1.92550 0.00003 0.00003 0.00005 0.00008 1.92558 A15 1.94254 0.00003 0.00000 0.00004 0.00005 1.94258 A16 1.97287 -0.00001 -0.00001 -0.00003 -0.00005 1.97282 A17 1.85470 -0.00002 0.00001 -0.00010 -0.00009 1.85461 A18 1.92022 -0.00002 0.00005 -0.00003 0.00002 1.92025 A19 1.89842 0.00001 0.00003 0.00006 0.00009 1.89851 A20 1.87124 0.00002 -0.00009 0.00006 -0.00002 1.87121 A21 1.94734 0.00001 0.00004 -0.00001 0.00003 1.94738 A22 1.89178 0.00001 0.00006 0.00001 0.00007 1.89185 A23 1.87703 -0.00001 -0.00007 0.00001 -0.00006 1.87697 A24 1.89643 -0.00002 -0.00008 -0.00004 -0.00012 1.89631 A25 1.94499 0.00001 0.00002 0.00004 0.00006 1.94505 A26 1.90524 0.00000 0.00003 -0.00001 0.00002 1.90526 A27 2.14815 0.00001 -0.00011 0.00002 -0.00009 2.14806 A28 2.10600 -0.00000 0.00006 -0.00000 0.00005 2.10606 A29 2.02902 -0.00000 0.00005 -0.00001 0.00004 2.02906 A30 1.92647 0.00000 -0.00006 0.00002 -0.00004 1.92643 A31 1.93091 -0.00001 -0.00004 0.00000 -0.00003 1.93087 A32 1.91977 -0.00001 0.00000 -0.00002 -0.00002 1.91975 A33 1.89926 0.00000 0.00002 0.00001 0.00002 1.89928 A34 1.89616 0.00001 0.00006 -0.00001 0.00005 1.89621 A35 1.89049 0.00001 0.00002 0.00001 0.00002 1.89051 A36 1.98162 0.00001 0.00001 0.00002 0.00003 1.98165 A37 2.10761 0.00003 0.00005 0.00002 0.00006 2.10768 A38 2.19357 -0.00004 -0.00006 -0.00004 -0.00009 2.19347 A39 2.08315 -0.00001 0.00001 -0.00002 -0.00002 2.08314 A40 2.04173 0.00000 0.00006 0.00000 0.00006 2.04179 A41 2.15830 0.00001 -0.00006 0.00002 -0.00004 2.15825 A42 2.13459 0.00000 -0.00001 0.00000 -0.00000 2.13458 A43 2.05667 -0.00001 -0.00005 0.00001 -0.00004 2.05662 A44 2.09190 0.00000 0.00006 -0.00001 0.00005 2.09195 A45 1.99985 0.00003 0.00003 0.00004 0.00007 1.99992 A46 2.07738 0.00006 0.00002 0.00015 0.00017 2.07755 A47 2.20595 -0.00009 -0.00005 -0.00019 -0.00024 2.20571 A48 2.04868 0.00001 0.00002 0.00000 0.00002 2.04870 A49 2.11017 0.00002 0.00005 0.00004 0.00008 2.11025 A50 2.12434 -0.00002 -0.00007 -0.00004 -0.00011 2.12423 A51 2.06642 -0.00000 -0.00002 0.00001 -0.00001 2.06641 A52 2.12107 0.00001 0.00002 0.00000 0.00002 2.12109 A53 2.09569 -0.00001 0.00000 -0.00001 -0.00001 2.09568 A54 1.92700 0.00003 -0.00004 0.00004 0.00000 1.92700 A55 2.14420 -0.00002 0.00009 -0.00006 0.00003 2.14423 A56 2.21196 -0.00001 -0.00005 0.00002 -0.00003 2.21193 A57 1.92311 0.00000 -0.00009 0.00002 -0.00007 1.92304 A58 2.10527 0.00001 0.00004 0.00004 0.00008 2.10535 A59 2.25480 -0.00002 0.00005 -0.00006 -0.00001 2.25480 A60 2.06902 -0.00000 -0.00006 0.00001 -0.00005 2.06897 A61 2.08481 0.00001 0.00003 0.00001 0.00005 2.08486 A62 2.12935 -0.00001 0.00002 -0.00002 0.00000 2.12935 A63 2.12578 -0.00008 -0.00004 -0.00017 -0.00021 2.12557 A64 2.08588 0.00005 0.00002 0.00013 0.00015 2.08603 A65 2.07153 0.00003 0.00001 0.00004 0.00005 2.07159 A66 2.00180 0.00004 -0.00002 0.00004 0.00002 2.00182 A67 2.12307 -0.00003 -0.00003 -0.00002 -0.00006 2.12302 A68 2.15830 -0.00001 0.00006 -0.00001 0.00004 2.15834 A69 2.11002 -0.00001 -0.00000 -0.00000 -0.00000 2.11002 A70 2.10236 -0.00003 0.00001 -0.00011 -0.00010 2.10226 A71 2.07080 0.00003 -0.00001 0.00011 0.00010 2.07090 A72 2.11097 -0.00002 -0.00003 -0.00003 -0.00006 2.11091 A73 2.07387 0.00001 0.00001 0.00003 0.00005 2.07391 A74 2.09835 0.00001 0.00002 -0.00001 0.00001 2.09836 A75 2.09151 -0.00003 0.00001 -0.00004 -0.00003 2.09148 A76 2.09831 0.00002 0.00001 0.00003 0.00004 2.09835 A77 2.09337 0.00001 -0.00002 0.00001 -0.00001 2.09336 A78 2.09053 -0.00001 0.00003 -0.00001 0.00002 2.09055 A79 2.09961 0.00000 -0.00004 0.00001 -0.00003 2.09958 A80 2.09305 0.00001 0.00001 -0.00000 0.00000 2.09305 A81 2.09181 0.00003 -0.00002 0.00004 0.00002 2.09182 A82 2.09511 -0.00002 0.00001 -0.00003 -0.00002 2.09510 A83 2.09627 -0.00001 0.00001 -0.00001 0.00000 2.09627 A84 3.14136 0.00002 0.00008 0.00001 0.00009 3.14144 A85 3.14148 -0.00000 0.00003 -0.00001 0.00002 3.14150 D1 0.00686 0.00000 0.00004 0.00001 0.00005 0.00691 D2 3.12029 0.00000 0.00008 0.00008 0.00016 3.12045 D3 -0.00348 -0.00001 0.00003 -0.00007 -0.00005 -0.00353 D4 3.13931 -0.00000 0.00051 0.00017 0.00068 3.13998 D5 -2.80231 -0.00001 -0.00088 -0.00016 -0.00104 -2.80335 D6 -0.72287 -0.00004 -0.00091 -0.00021 -0.00113 -0.72400 D7 1.39930 -0.00000 -0.00090 -0.00013 -0.00104 1.39826 D8 3.11450 -0.00000 -0.00021 -0.00011 -0.00032 3.11418 D9 -0.00133 -0.00000 0.00006 -0.00004 0.00002 -0.00130 D10 -0.98134 -0.00000 0.00024 -0.00015 0.00009 -0.98124 D11 1.10613 -0.00001 0.00021 -0.00020 0.00001 1.10614 D12 -3.11933 -0.00001 0.00023 -0.00019 0.00004 -3.11929 D13 2.12838 0.00000 -0.00009 -0.00023 -0.00033 2.12805 D14 -2.06733 -0.00001 -0.00012 -0.00029 -0.00041 -2.06774 D15 -0.00961 -0.00001 -0.00010 -0.00028 -0.00038 -0.00999 D16 -0.00379 0.00001 -0.00006 0.00013 0.00007 -0.00373 D17 -3.13852 0.00000 0.00011 -0.00001 0.00010 -3.13842 D18 -3.11617 0.00001 0.00024 0.00021 0.00045 -3.11572 D19 0.03229 -0.00000 0.00042 0.00007 0.00049 0.03278 D20 -0.00818 0.00000 -0.00009 0.00006 -0.00004 -0.00821 D21 -3.11998 0.00000 -0.00014 -0.00002 -0.00016 -3.12014 D22 0.00550 -0.00001 0.00012 -0.00012 0.00000 0.00550 D23 -3.13608 -0.00001 -0.00013 -0.00027 -0.00040 -3.13649 D24 0.00611 -0.00001 -0.00004 -0.00007 -0.00011 0.00600 D25 -3.14026 0.00000 -0.00002 0.00003 0.00001 -3.14025 D26 0.00698 -0.00002 0.00004 -0.00016 -0.00012 0.00686 D27 3.14138 -0.00001 -0.00015 -0.00001 -0.00016 3.14122 D28 -0.00831 0.00002 0.00000 0.00014 0.00014 -0.00817 D29 3.13816 0.00000 -0.00002 0.00005 0.00003 3.13819 D30 -0.92325 0.00001 0.00008 -0.00005 0.00003 -0.92322 D31 1.24808 -0.00000 0.00015 -0.00008 0.00006 1.24815 D32 -2.98736 -0.00000 0.00004 -0.00009 -0.00005 -2.98740 D33 -2.99369 0.00001 0.00019 -0.00004 0.00015 -2.99355 D34 -0.82236 -0.00000 0.00025 -0.00007 0.00018 -0.82218 D35 1.22539 -0.00000 0.00015 -0.00008 0.00007 1.22546 D36 1.17285 0.00000 0.00012 -0.00004 0.00007 1.17292 D37 -2.93900 -0.00001 0.00018 -0.00008 0.00010 -2.93889 D38 -0.89125 -0.00001 0.00007 -0.00008 -0.00000 -0.89126 D39 1.15613 0.00001 0.00040 0.00008 0.00048 1.15661 D40 -0.92859 0.00000 0.00035 0.00010 0.00045 -0.92814 D41 -3.02854 0.00001 0.00035 0.00011 0.00046 -3.02808 D42 -3.07605 0.00001 0.00031 0.00007 0.00038 -3.07567 D43 1.12241 -0.00000 0.00027 0.00009 0.00035 1.12277 D44 -0.97753 0.00000 0.00027 0.00010 0.00037 -0.97717 D45 -0.96958 -0.00000 0.00038 0.00002 0.00040 -0.96917 D46 -3.05429 -0.00001 0.00034 0.00004 0.00038 -3.05392 D47 1.12894 -0.00001 0.00034 0.00005 0.00039 1.12933 D48 -3.09966 -0.00001 0.00034 -0.00019 0.00014 -3.09952 D49 0.04661 -0.00001 0.00025 -0.00010 0.00015 0.04676 D50 1.12317 -0.00001 0.00035 -0.00020 0.00015 1.12332 D51 -2.01375 -0.00001 0.00026 -0.00010 0.00016 -2.01359 D52 -0.98956 0.00001 0.00028 -0.00014 0.00014 -0.98942 D53 2.15671 0.00002 0.00019 -0.00004 0.00015 2.15685 D54 1.12758 0.00000 0.00048 -0.00000 0.00047 1.12806 D55 -0.97558 -0.00000 0.00052 -0.00002 0.00050 -0.97509 D56 -3.06348 0.00000 0.00052 -0.00001 0.00050 -3.06298 D57 -1.07314 0.00001 0.00045 0.00003 0.00048 -1.07266 D58 3.10688 0.00001 0.00049 0.00001 0.00050 3.10738 D59 1.01898 0.00001 0.00049 0.00002 0.00051 1.01949 D60 -3.11800 -0.00001 0.00051 -0.00006 0.00045 -3.11756 D61 1.06201 -0.00001 0.00055 -0.00008 0.00047 1.06248 D62 -1.02588 -0.00000 0.00055 -0.00007 0.00048 -1.02541 D63 1.93459 -0.00002 -0.00042 -0.00101 -0.00143 1.93316 D64 -1.23878 -0.00002 -0.00037 -0.00093 -0.00130 -1.24008 D65 -2.16513 -0.00001 -0.00038 -0.00100 -0.00138 -2.16652 D66 0.94467 -0.00001 -0.00033 -0.00092 -0.00125 0.94342 D67 -0.10341 -0.00000 -0.00037 -0.00091 -0.00128 -0.10469 D68 3.00640 -0.00000 -0.00032 -0.00083 -0.00115 3.00525 D69 -0.00131 -0.00000 -0.00005 0.00003 -0.00003 -0.00133 D70 3.14117 0.00000 -0.00008 0.00008 0.00000 3.14117 D71 3.13580 -0.00001 0.00003 -0.00006 -0.00003 3.13577 D72 -0.00490 -0.00000 0.00001 -0.00001 -0.00001 -0.00491 D73 3.14139 -0.00000 0.00006 -0.00005 0.00000 3.14139 D74 0.00813 -0.00000 0.00006 -0.00007 -0.00001 0.00813 D75 0.00416 0.00000 -0.00002 0.00003 0.00001 0.00417 D76 -3.12909 -0.00000 -0.00002 0.00002 0.00000 -3.12909 D77 -3.13860 0.00000 -0.00002 0.00004 0.00002 -3.13858 D78 0.00303 0.00000 -0.00003 0.00004 0.00000 0.00303 D79 0.00212 -0.00000 0.00000 -0.00001 -0.00000 0.00212 D80 -3.13943 -0.00000 -0.00001 -0.00001 -0.00002 -3.13946 D81 -0.00077 -0.00000 0.00003 -0.00003 -0.00000 -0.00077 D82 -3.14098 -0.00000 -0.00001 -0.00000 -0.00001 -3.14099 D83 3.13232 0.00000 0.00003 -0.00002 0.00001 3.13233 D84 -0.00789 0.00000 -0.00001 0.00001 -0.00000 -0.00789 D85 -0.00024 0.00001 -0.00009 0.00012 0.00004 -0.00020 D86 3.14003 0.00000 -0.00062 -0.00015 -0.00077 3.13926 D87 3.14134 0.00001 0.00018 0.00029 0.00047 -3.14137 D88 -0.00158 0.00000 -0.00035 0.00002 -0.00033 -0.00191 D89 -3.10960 0.00000 -0.00416 -0.00165 -0.00581 -3.11541 D90 0.03267 -0.00000 -0.00413 -0.00176 -0.00589 0.02678 D91 0.03201 0.00000 -0.00444 -0.00183 -0.00626 0.02574 D92 -3.10891 -0.00000 -0.00441 -0.00194 -0.00634 -3.11525 D93 -3.14138 -0.00000 0.00002 -0.00002 -0.00000 -3.14139 D94 0.00163 0.00000 0.00000 0.00001 0.00001 0.00165 D95 0.00017 -0.00000 0.00003 -0.00002 0.00002 0.00019 D96 -3.13999 0.00000 0.00002 0.00002 0.00003 -3.13996 D97 3.14075 0.00000 -0.00003 0.00004 0.00001 3.14076 D98 -0.00228 0.00000 -0.00002 0.00001 -0.00001 -0.00229 D99 -0.00221 0.00000 0.00000 0.00001 0.00002 -0.00219 D100 3.13795 -0.00000 0.00002 -0.00002 0.00000 3.13795 D101 -3.14008 -0.00000 -0.00022 -0.00016 -0.00038 -3.14046 D102 0.00381 -0.00000 -0.00055 -0.00031 -0.00086 0.00295 D103 0.00084 0.00000 -0.00025 -0.00006 -0.00030 0.00054 D104 -3.13845 0.00000 -0.00058 -0.00020 -0.00078 -3.13923 D105 3.14039 0.00000 0.00019 0.00015 0.00034 3.14073 D106 0.00003 0.00000 0.00012 0.00012 0.00024 0.00026 D107 -0.00055 -0.00000 0.00022 0.00005 0.00026 -0.00029 D108 -3.14091 -0.00000 0.00014 0.00002 0.00016 -3.14075 D109 -0.00054 -0.00000 0.00012 0.00002 0.00013 -0.00041 D110 -3.14107 -0.00000 -0.00005 -0.00003 -0.00008 -3.14115 D111 3.13879 -0.00000 0.00044 0.00016 0.00061 3.13940 D112 -0.00174 0.00000 0.00028 0.00011 0.00039 -0.00135 D113 -0.00003 0.00000 -0.00005 -0.00000 -0.00006 -0.00009 D114 -3.14105 -0.00000 -0.00010 -0.00005 -0.00015 -3.14120 D115 3.14031 0.00000 0.00002 0.00003 0.00005 3.14036 D116 -0.00071 0.00000 -0.00003 -0.00002 -0.00005 -0.00075 D117 -0.00006 0.00000 0.00005 0.00003 0.00008 0.00002 D118 -3.14150 0.00000 -0.00004 0.00003 -0.00001 -3.14151 D119 3.14047 -0.00000 0.00022 0.00008 0.00029 3.14077 D120 -0.00097 0.00000 0.00013 0.00008 0.00020 -0.00077 D121 0.00034 0.00000 -0.00008 -0.00003 -0.00012 0.00022 D122 -3.14140 -0.00000 0.00001 -0.00003 -0.00002 -3.14143 D123 3.14136 0.00000 -0.00003 0.00001 -0.00002 3.14134 D124 -0.00038 0.00000 0.00006 0.00001 0.00007 -0.00031 Item Value Threshold Converged? Maximum Force 0.000085 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.028712 0.000006 NO RMS Displacement 0.004322 0.000004 NO Predicted change in Energy=-1.136436D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751661 -1.724789 2.560997 2 9 0 -3.567944 -1.140215 1.734000 3 9 0 -7.013003 -1.108246 -1.431866 4 8 0 -0.873823 0.284607 -1.261861 5 7 0 -2.125463 2.040669 0.725663 6 7 0 1.548986 -1.018761 0.230592 7 7 0 -1.817342 2.740530 -0.388709 8 7 0 -3.475359 3.764702 0.744103 9 7 0 8.656040 0.944844 -1.666109 10 6 0 -1.560882 -0.212617 -0.140387 11 6 0 -0.887807 -1.565187 0.256272 12 6 0 -1.435155 0.800585 1.022162 13 6 0 -3.038587 -0.458811 -0.475757 14 6 0 -0.807920 -2.518454 -0.939357 15 6 0 0.477618 -1.387365 0.866055 16 6 0 -3.968870 -0.906046 0.464154 17 6 0 -3.521018 -0.244521 -1.769230 18 6 0 2.651261 -0.972240 1.055577 19 6 0 -5.304812 -1.131674 0.174989 20 6 0 -4.853446 -0.457012 -2.110811 21 6 0 -3.114854 2.663009 1.384931 22 6 0 2.404151 -1.324984 2.360124 23 6 0 -5.724246 -0.897559 -1.126268 24 6 0 3.947247 -0.565781 0.492647 25 6 0 -2.657225 3.762175 -0.334158 26 6 0 5.113369 -0.528151 1.273222 27 6 0 4.030237 -0.203263 -0.860396 28 6 0 6.324454 -0.141039 0.724152 29 6 0 5.236386 0.185562 -1.421327 30 6 0 6.393528 0.219187 -0.630332 31 6 0 7.640498 0.619104 -1.201305 32 1 0 -1.528408 -2.013295 1.021772 33 1 0 -0.376684 1.023864 1.178278 34 1 0 -1.856703 0.402487 1.944968 35 1 0 -0.154381 -2.107202 -1.710056 36 1 0 -1.799765 -2.681914 -1.368509 37 1 0 -0.407852 -3.484624 -0.620962 38 1 0 -1.070381 1.240297 -1.319381 39 1 0 -2.817685 0.091667 -2.522598 40 1 0 -5.989223 -1.477404 0.940424 41 1 0 -5.214299 -0.287200 -3.118940 42 1 0 -3.528461 2.289013 2.311192 43 1 0 3.087611 -1.372674 3.195770 44 1 0 -2.670383 4.527226 -1.098467 45 1 0 5.082255 -0.804671 2.321825 46 1 0 3.130869 -0.230784 -1.464999 47 1 0 7.218967 -0.116277 1.337250 48 1 0 5.288436 0.464049 -2.468558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436737 0.000000 3 F 8.752890 4.678906 0.000000 4 O 4.614554 4.273592 6.297498 0.000000 5 N 5.081826 3.635315 6.201504 2.932680 0.000000 6 N 2.562224 5.334600 8.722353 3.129886 4.806951 7 N 5.936296 4.757171 6.549515 2.772036 1.351506 8 N 7.162633 5.004666 6.402765 4.785703 2.189715 9 N 9.352784 12.858226 15.804713 9.561256 11.097847 10 C 3.864193 2.898631 5.674125 1.406053 2.479131 11 C 2.832857 3.089889 6.369979 2.393045 3.841135 12 C 3.678001 2.970220 6.385788 2.407922 1.449912 13 C 5.019019 2.372247 4.139069 2.420090 2.919693 14 C 3.913397 4.082169 6.382343 2.822322 5.029296 15 C 1.749794 4.144995 7.840138 3.024882 4.306641 16 C 5.229771 1.352067 3.592008 3.738462 3.485637 17 C 6.260818 3.616225 3.613004 2.746824 3.659803 18 C 2.537932 6.258353 9.980174 4.401863 5.657168 19 C 6.536488 2.333945 2.345304 4.868681 4.524959 20 C 7.406096 4.111186 2.355581 4.136195 4.661104 21 C 5.965386 3.845992 6.111651 4.205297 1.341952 22 C 1.711993 6.007669 10.154258 5.143411 5.875073 23 C 7.497840 3.590216 1.341147 4.994248 5.001407 24 C 3.979087 7.638653 11.141144 5.200401 6.612539 25 C 7.078785 5.398158 6.625614 4.016794 2.090353 26 C 4.702638 8.715052 12.437963 6.552380 7.700606 27 C 4.976950 8.083385 11.094987 4.944592 6.741176 28 C 6.077687 9.993882 13.545171 7.479346 8.727024 29 C 6.294530 9.446163 12.317532 6.113092 7.889728 30 C 6.767148 10.328067 13.495912 7.295033 8.816446 31 C 8.191754 11.719231 14.756761 8.521104 10.055250 32 H 2.766073 2.330073 6.076203 3.305119 4.108378 33 H 3.277219 3.895665 7.443083 2.597678 2.072916 34 H 3.421748 2.313609 6.346082 3.356145 2.059751 35 H 4.382812 4.944593 6.936570 2.537562 5.198339 36 H 4.781932 3.889582 5.445944 3.109499 5.176333 37 H 3.816589 4.585660 7.066312 3.851621 5.940745 38 H 5.212380 4.607363 6.390858 0.977389 2.436390 39 H 6.471682 4.494335 4.497798 2.324926 3.850842 40 H 6.937360 2.570223 2.610013 5.841409 5.229875 41 H 8.361879 5.195108 2.599168 4.755569 5.453518 42 H 5.873028 3.477689 6.139535 4.881748 2.131662 43 H 2.446137 6.818154 11.113386 6.189508 6.702871 44 H 8.011851 6.399092 7.122363 4.610222 3.131670 45 H 4.433720 8.676640 12.667977 7.035922 7.911693 46 H 4.909310 7.478954 10.181807 4.042827 6.130866 47 H 6.775759 10.842661 14.532755 8.509367 9.609621 48 H 7.118270 9.933308 12.444768 6.281859 8.225246 6 7 8 9 10 6 N 0.000000 7 N 5.084089 0.000000 8 N 6.956238 2.254154 0.000000 9 N 7.613372 10.702708 12.685880 0.000000 10 C 3.234002 2.974645 4.501846 10.394856 0.000000 11 C 2.497439 4.451880 5.944840 10.053896 1.561990 12 C 3.583532 2.428993 3.609119 10.444129 1.547225 13 C 4.675286 3.425609 4.417793 11.838559 1.535154 14 C 3.028675 5.383220 7.030457 10.103918 2.553858 15 C 1.299043 4.886797 6.494975 8.873423 2.558992 16 C 5.523947 4.319023 4.705084 12.936466 2.577735 17 C 5.504878 3.703901 4.732103 12.235439 2.548780 18 C 1.377597 5.986571 7.750555 6.865869 4.444041 19 C 6.854953 5.241580 5.257879 14.234007 3.867963 20 C 6.840239 4.733692 5.279445 13.589303 3.844903 21 C 6.053043 2.198942 1.324520 12.280671 3.607028 22 C 2.315164 6.473444 7.942611 7.774881 4.817821 23 C 7.399707 5.389210 5.503859 14.507877 4.332979 24 C 2.454693 6.703653 8.597173 5.395827 5.555622 25 C 6.392847 1.323684 1.353512 11.734625 4.127770 26 C 3.746011 7.840984 9.616382 4.833208 6.829603 27 C 2.830529 6.563732 8.640204 4.833775 5.637296 28 C 4.880480 8.708085 10.549481 3.511237 7.932911 29 C 4.216177 7.572928 9.664048 3.511475 6.928362 30 C 5.073785 8.592668 10.576137 2.591982 7.981174 31 C 6.468342 9.726844 11.715019 1.163389 9.299607 32 H 3.329477 4.967070 6.103521 10.940670 2.143387 33 H 2.962875 2.734572 4.159626 9.470316 2.161039 34 H 4.069122 3.303640 3.920027 11.128872 2.194213 35 H 2.802192 5.292627 7.178513 9.324185 2.834000 36 H 4.066612 5.510282 6.987818 11.070943 2.768172 37 H 3.261111 6.386951 7.989101 10.142320 3.502351 38 H 3.790362 1.916976 4.051482 9.737083 1.934316 39 H 5.280239 3.545510 4.959341 11.537237 2.710548 40 H 7.585434 6.079650 5.817021 15.071331 4.730543 41 H 7.582649 5.306659 5.862161 14.000534 4.714318 42 H 6.407085 3.228198 2.153194 12.887505 4.017433 43 H 3.359301 7.336586 8.687685 7.747009 5.838164 44 H 7.094184 2.103264 2.150464 11.893004 4.961353 45 H 4.111336 8.217048 9.828588 5.633503 7.109451 46 H 2.449141 5.871277 8.030335 5.652438 4.875187 47 H 5.847037 9.633024 11.392209 3.494470 8.903844 48 H 4.844339 7.745980 9.900485 3.495117 7.265770 11 12 13 14 15 11 C 0.000000 12 C 2.546184 0.000000 13 C 2.527012 2.529987 0.000000 14 C 1.531218 3.906021 3.071307 0.000000 15 C 1.505936 2.910360 3.876387 2.488270 0.000000 16 C 3.157630 3.105427 1.396022 3.815928 4.490485 17 C 3.574999 3.637986 1.397044 3.635982 4.923405 18 C 3.676340 4.454528 5.914640 4.282111 2.221028 19 C 4.438972 4.407445 2.451935 4.836006 5.829189 20 C 4.749466 4.804350 2.442768 4.689150 6.176369 21 C 4.910320 2.534090 3.635071 6.129585 5.438806 22 C 3.914189 4.587860 6.198054 4.756927 2.438783 23 C 5.074277 5.088786 2.797933 5.180009 6.532410 24 C 4.942917 5.578314 7.053448 5.336214 3.585074 25 C 5.644487 3.479091 4.240544 6.575142 6.146992 26 C 6.174443 6.686683 8.337753 6.627102 4.732253 27 C 5.223882 5.867047 7.083892 5.364151 4.123570 28 C 7.366398 7.822212 9.444962 7.700008 5.979879 29 C 6.586745 7.131504 8.353712 6.639099 5.509273 30 C 7.549033 8.022284 9.457715 7.710450 6.310164 31 C 8.923432 9.345813 10.757843 9.016023 7.720540 32 H 1.094148 2.815425 2.634322 2.149492 2.107173 33 H 2.795447 1.092972 3.466971 4.149501 2.577079 34 H 2.768067 1.089842 2.828179 4.236883 3.133158 35 H 2.167520 4.190540 3.543915 1.090972 2.748443 36 H 2.172247 4.239817 2.697012 1.092998 3.443197 37 H 2.164286 4.703002 4.012156 1.093121 2.719150 38 H 3.222850 2.410234 2.733589 3.787020 3.751938 39 H 3.767189 3.870307 2.131051 3.654933 4.952729 40 H 5.147835 5.092685 3.427733 5.609212 6.467895 41 H 5.634167 5.710861 3.427767 5.398634 7.034804 42 H 5.103980 2.873839 3.944313 6.409303 5.626087 43 H 4.947894 5.468367 7.200386 5.795451 3.498549 44 H 6.490793 4.462142 5.038245 7.289424 6.982238 45 H 6.362903 6.836857 8.596172 6.947412 4.864307 46 H 4.570904 5.300780 6.252422 4.585172 3.716347 47 H 8.305880 8.708257 10.422175 8.682414 6.876297 48 H 7.049006 7.583209 8.611750 6.956964 6.139328 16 17 18 19 20 16 C 0.000000 17 C 2.371959 0.000000 18 C 6.646826 6.826869 0.000000 19 C 1.385375 2.783692 8.006244 0.000000 20 C 2.759447 1.391831 8.161623 2.425650 0.000000 21 C 3.783560 4.308994 6.824338 4.545271 4.997744 22 C 6.662253 7.302506 1.373803 8.015004 8.568276 23 C 2.368725 2.386225 8.655353 1.387084 1.386254 24 C 7.923477 7.809883 1.470265 9.274790 9.178345 25 C 4.914265 4.342716 7.247487 5.587369 5.077541 26 C 9.126032 9.159127 2.511287 10.493276 10.525879 27 C 8.138430 7.605862 2.482711 9.438067 8.974839 28 C 10.324987 10.156820 3.780620 11.684295 11.536130 29 C 9.459566 8.774858 3.762769 10.742448 10.133755 30 C 10.480618 9.990513 4.273916 11.803581 11.364132 31 C 11.826972 11.209274 5.702489 13.135465 12.573140 32 H 2.737297 3.858594 4.307501 3.969323 4.826072 33 H 4.139846 4.492599 3.628765 5.471689 5.749131 34 H 2.892459 4.121145 4.796106 4.168445 5.115521 35 H 4.551955 3.848029 4.099816 5.570636 4.996493 36 H 3.349235 3.010677 5.348907 4.131705 3.850476 37 H 4.528509 4.637736 4.298956 5.490913 5.581164 38 H 4.023559 2.900461 4.938255 5.078365 4.221232 39 H 3.352811 1.084096 6.621525 3.867730 2.148241 40 H 2.152930 3.867073 8.656004 1.083439 3.411924 41 H 3.843517 2.165811 8.931008 3.401661 1.084147 42 H 3.716708 4.802988 7.099388 4.406800 5.371252 43 H 7.581121 8.342538 2.220625 8.922778 9.594719 44 H 5.800715 4.893166 7.950090 6.370640 5.534730 45 H 9.240351 9.542894 2.746124 10.611645 10.885187 46 H 7.388092 6.658855 2.670784 8.640710 8.013584 47 H 11.249610 11.180963 4.655744 12.618514 12.559792 48 H 9.806920 8.865530 4.630027 11.034109 10.189902 21 22 23 24 25 21 C 0.000000 22 C 6.878554 0.000000 23 C 5.078650 8.854855 0.000000 24 C 7.816298 2.538701 9.811663 0.000000 25 C 2.091138 7.665237 5.634463 7.939386 0.000000 26 C 8.826076 3.025915 11.106211 1.403764 9.020681 27 C 8.019310 3.778116 9.782774 1.403223 7.792546 28 C 9.869136 4.409864 12.213417 2.425925 9.850160 29 C 9.151832 4.960108 11.017970 2.426869 8.734025 30 C 10.022119 5.219427 12.179226 2.803846 9.724023 31 C 11.249167 6.624393 13.450735 4.232438 10.801571 32 H 4.951415 4.210698 4.843965 5.688415 6.038942 33 H 3.197980 3.827125 6.131820 4.657621 3.871263 34 H 2.646987 4.616426 5.106907 6.060743 4.137965 35 H 6.410792 4.870762 5.729524 4.904205 6.527397 36 H 6.154599 5.780733 4.317888 6.400786 6.582659 37 H 7.010339 4.632309 5.933994 5.359725 7.593288 38 H 3.676585 5.673782 5.125055 5.632224 3.138248 39 H 4.687098 7.288034 3.372893 7.435606 4.276406 40 H 5.059901 8.513959 2.162787 9.988242 6.338765 41 H 5.778949 9.441288 2.145537 9.851654 5.539952 42 H 1.081158 6.946889 5.176084 8.206288 3.150735 43 H 7.618165 1.080600 9.826219 2.949054 8.475270 44 H 3.136898 8.482989 6.225363 8.500788 1.081501 45 H 8.949590 2.728449 11.343652 2.165919 9.370693 46 H 7.450180 4.044374 8.886641 2.147341 7.122117 47 H 10.701147 5.068500 13.198715 3.408748 10.741283 48 H 9.502635 5.902195 11.177428 3.409997 8.863793 26 27 28 29 30 26 C 0.000000 27 C 2.414757 0.000000 28 C 1.384940 2.788924 0.000000 29 C 2.790181 1.385866 2.427682 0.000000 30 C 2.412641 2.411750 1.403268 1.402064 0.000000 31 C 3.718314 3.718399 2.452993 2.452779 1.428593 32 H 6.810439 6.141442 8.078450 7.521047 8.394671 33 H 5.706000 5.008291 6.816779 6.242375 7.053676 34 H 7.063939 6.549280 8.289580 7.854356 8.644772 35 H 6.256400 4.675247 7.194892 5.865194 7.032283 36 H 7.707714 6.355376 8.765740 7.598199 8.723035 37 H 6.543130 5.524608 7.636284 6.779991 7.744487 38 H 6.934534 5.320793 7.795364 6.395168 7.564879 39 H 8.814422 7.052938 9.704341 8.129555 9.404434 40 H 11.148066 10.259433 12.387868 11.591273 12.596754 41 H 11.225411 9.516801 12.162793 10.598217 11.882392 42 H 9.148499 8.567633 10.271504 9.755960 10.553797 43 H 2.917722 4.325338 4.254758 5.325685 5.301147 44 H 9.579590 8.205639 10.296685 9.026145 10.046534 45 H 1.084897 3.405139 2.129794 3.874985 3.388650 46 H 3.393610 1.084050 3.872908 2.146731 3.397659 47 H 2.146458 3.873656 1.084738 3.410496 2.159922 48 H 3.875052 2.148151 3.410698 1.084876 2.158764 31 32 33 34 35 31 C 0.000000 32 H 9.794918 0.000000 33 H 8.372661 3.251968 0.000000 34 H 10.007137 2.606928 1.778870 0.000000 35 H 8.273555 3.059355 4.265614 4.749278 0.000000 36 H 10.002161 2.496824 4.716362 4.527240 1.776017 37 H 9.052807 2.473668 4.854349 4.877787 1.774166 38 H 8.733798 4.034433 2.601223 3.460665 3.492483 39 H 10.554506 4.319219 4.530338 4.580310 3.548018 40 H 13.955344 4.493625 6.149269 4.649819 6.439493 41 H 13.028603 5.806091 6.602082 6.114923 5.558788 42 H 11.826745 4.916571 3.580196 2.547131 6.847012 43 H 6.635527 5.142402 4.670653 5.400180 5.925975 44 H 11.027160 6.969787 4.766359 5.190187 7.121794 45 H 4.580850 6.844836 5.869519 7.053254 6.736098 46 H 4.596585 5.574068 4.567710 6.074931 3.791288 47 H 2.676329 8.956270 7.682389 9.110775 8.222902 48 H 2.676223 8.049161 6.760650 8.398572 6.067200 36 37 38 39 40 36 H 0.000000 37 H 1.772171 0.000000 38 H 3.989756 4.821993 0.000000 39 H 3.171882 4.713106 2.412500 0.000000 40 H 4.932907 6.133397 6.057031 4.951076 0.000000 41 H 4.523020 6.290099 4.769037 2.498584 4.300643 42 H 6.421737 7.188228 4.508107 5.357150 4.703217 43 H 6.814190 5.589816 6.671065 8.349643 9.353420 44 H 7.266540 8.338873 3.662337 4.660905 7.157329 45 H 8.031488 6.781108 7.436075 9.310258 11.177588 46 H 5.507132 4.880822 4.453738 6.050437 9.514000 47 H 9.759156 8.564387 8.809726 10.755280 13.284066 48 H 7.832610 7.173098 6.508281 8.114850 11.940519 41 42 43 44 45 41 H 0.000000 42 H 6.242216 0.000000 43 H 10.486921 7.613334 0.000000 44 H 5.807970 4.167934 9.295364 0.000000 45 H 11.657132 9.149614 2.250558 10.011540 0.000000 46 H 8.507675 8.059509 4.798807 7.511826 4.298522 47 H 13.208820 11.056274 4.701141 11.193484 2.451287 48 H 10.549635 10.193831 6.348369 9.040429 4.959832 46 47 48 46 H 0.000000 47 H 4.957646 0.000000 48 H 2.478915 4.306727 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739716 0.0623682 0.0595022 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3953070191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000002 -0.000143 0.000094 Rot= 1.000000 -0.000067 -0.000013 0.000030 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2776. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2104 111. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2776. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 3375 2811. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957038 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016532 -0.000008976 0.000052764 2 9 0.000006419 -0.000008969 0.000006179 3 9 0.000047506 0.000005848 0.000010703 4 8 0.000008685 0.000003591 0.000024260 5 7 0.000059066 -0.000038961 -0.000063455 6 7 -0.000000046 -0.000005065 -0.000043151 7 7 0.000010237 -0.000025918 0.000018188 8 7 -0.000053743 0.000017413 0.000036565 9 7 0.000040351 0.000016904 -0.000023370 10 6 -0.000022065 0.000058579 -0.000041435 11 6 0.000005404 -0.000051768 0.000001957 12 6 -0.000010379 0.000012010 0.000047991 13 6 0.000016800 -0.000009767 0.000056178 14 6 0.000003649 0.000013692 -0.000004345 15 6 -0.000014905 0.000007589 -0.000020987 16 6 -0.000027655 0.000010473 -0.000047781 17 6 -0.000022102 -0.000008446 -0.000025311 18 6 -0.000007637 -0.000006271 0.000000529 19 6 0.000051857 -0.000003917 0.000040476 20 6 0.000037522 0.000013489 0.000000218 21 6 -0.000027799 0.000051737 0.000000789 22 6 -0.000004045 -0.000000124 -0.000009185 23 6 -0.000086130 -0.000006953 -0.000026571 24 6 -0.000001256 0.000008060 -0.000002993 25 6 0.000013469 -0.000027021 0.000029598 26 6 0.000007480 -0.000014947 0.000035113 27 6 0.000001768 0.000001753 -0.000011632 28 6 0.000044728 0.000005010 0.000014333 29 6 -0.000016277 0.000006510 -0.000028850 30 6 -0.000002207 0.000003032 -0.000007186 31 6 -0.000060375 -0.000022314 0.000041174 32 1 -0.000011300 0.000011391 -0.000013000 33 1 0.000000295 -0.000008882 -0.000004342 34 1 0.000010403 0.000010737 -0.000007579 35 1 0.000004717 0.000000524 -0.000008474 36 1 0.000008176 0.000004446 0.000003643 37 1 -0.000001373 0.000007795 0.000000314 38 1 -0.000013097 -0.000019833 0.000002121 39 1 -0.000003314 0.000004678 -0.000000725 40 1 -0.000011077 -0.000001025 -0.000007224 41 1 -0.000004890 0.000003382 -0.000003468 42 1 0.000011498 -0.000009066 -0.000007091 43 1 0.000001365 0.000001276 -0.000003490 44 1 0.000002207 -0.000005068 0.000009524 45 1 -0.000013295 -0.000000722 -0.000020415 46 1 0.000006888 0.000002595 0.000001028 47 1 -0.000002917 -0.000000678 -0.000005874 48 1 0.000000861 0.000002177 0.000004289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086130 RMS 0.000023376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052338 RMS 0.000013161 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= -2.38D-07 DEPred=-1.14D-07 R= 2.09D+00 Trust test= 2.09D+00 RLast= 1.31D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00018 0.00233 0.00329 0.00379 0.00510 Eigenvalues --- 0.00764 0.00977 0.01283 0.01427 0.01497 Eigenvalues --- 0.01758 0.01793 0.01827 0.02017 0.02050 Eigenvalues --- 0.02063 0.02125 0.02132 0.02158 0.02170 Eigenvalues --- 0.02172 0.02179 0.02191 0.02203 0.02207 Eigenvalues --- 0.02228 0.02237 0.02261 0.02269 0.02279 Eigenvalues --- 0.02414 0.02479 0.02507 0.02869 0.03725 Eigenvalues --- 0.03857 0.04800 0.04852 0.05051 0.05373 Eigenvalues --- 0.05584 0.05614 0.05682 0.05863 0.05973 Eigenvalues --- 0.06697 0.07979 0.08760 0.09357 0.12589 Eigenvalues --- 0.14765 0.15611 0.15990 0.15999 0.16000 Eigenvalues --- 0.16002 0.16002 0.16004 0.16016 0.16027 Eigenvalues --- 0.16048 0.16118 0.16159 0.16414 0.17044 Eigenvalues --- 0.17632 0.18811 0.19521 0.21964 0.22290 Eigenvalues --- 0.22658 0.22945 0.23414 0.23966 0.24134 Eigenvalues --- 0.24375 0.24527 0.24775 0.24974 0.25005 Eigenvalues --- 0.25079 0.25576 0.25788 0.26143 0.26161 Eigenvalues --- 0.26841 0.27795 0.28455 0.29325 0.31427 Eigenvalues --- 0.31808 0.32823 0.33566 0.34242 0.34436 Eigenvalues --- 0.34461 0.34504 0.34620 0.34815 0.35183 Eigenvalues --- 0.35400 0.35405 0.35474 0.35486 0.35536 Eigenvalues --- 0.35608 0.35685 0.35873 0.35942 0.36312 Eigenvalues --- 0.37197 0.40293 0.41423 0.41723 0.42396 Eigenvalues --- 0.42854 0.43441 0.44977 0.45798 0.46260 Eigenvalues --- 0.46658 0.46850 0.47436 0.47510 0.47539 Eigenvalues --- 0.48106 0.48412 0.49032 0.51090 0.52307 Eigenvalues --- 0.53066 0.55305 0.56229 0.57860 0.61865 Eigenvalues --- 0.63805 0.67690 1.27632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.53663343D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.11528 -0.88284 -0.93066 -1.44267 2.14088 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01208723 RMS(Int)= 0.00006318 Iteration 2 RMS(Cart)= 0.00010893 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30663 0.00005 0.00031 -0.00007 0.00025 3.30688 R2 3.23520 -0.00001 0.00013 -0.00008 0.00006 3.23525 R3 2.55504 0.00001 0.00008 -0.00004 0.00004 2.55508 R4 2.53440 -0.00005 -0.00027 0.00010 -0.00017 2.53423 R5 2.65706 -0.00003 -0.00013 0.00007 -0.00007 2.65699 R6 1.84700 -0.00002 -0.00007 0.00003 -0.00004 1.84696 R7 2.55398 -0.00005 -0.00013 0.00001 -0.00012 2.55386 R8 2.73994 -0.00003 -0.00021 0.00010 -0.00011 2.73983 R9 2.53592 0.00005 0.00021 -0.00008 0.00013 2.53605 R10 2.45483 0.00002 0.00005 0.00003 0.00007 2.45491 R11 2.60328 0.00001 -0.00006 0.00002 -0.00004 2.60324 R12 2.50140 0.00001 0.00004 -0.00003 0.00001 2.50141 R13 2.50298 -0.00002 -0.00011 0.00006 -0.00005 2.50293 R14 2.55777 0.00002 0.00006 0.00001 0.00007 2.55784 R15 2.19849 0.00005 0.00005 -0.00001 0.00005 2.19853 R16 2.95173 0.00001 0.00028 -0.00008 0.00020 2.95193 R17 2.92383 0.00001 0.00008 0.00002 0.00010 2.92393 R18 2.90102 -0.00000 -0.00002 -0.00004 -0.00006 2.90096 R19 2.89358 -0.00002 -0.00004 -0.00003 -0.00007 2.89351 R20 2.84581 -0.00001 -0.00002 -0.00001 -0.00003 2.84577 R21 2.06764 -0.00001 -0.00004 0.00001 -0.00003 2.06761 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05950 -0.00002 -0.00008 0.00002 -0.00006 2.05944 R24 2.63810 -0.00002 -0.00004 -0.00001 -0.00005 2.63805 R25 2.64003 0.00003 0.00009 -0.00001 0.00008 2.64011 R26 2.06164 0.00001 0.00002 -0.00001 0.00001 2.06165 R27 2.06547 -0.00001 -0.00007 0.00002 -0.00005 2.06541 R28 2.06570 -0.00001 -0.00004 0.00001 -0.00002 2.06568 R29 2.61798 -0.00002 -0.00015 0.00006 -0.00009 2.61789 R30 2.63018 -0.00002 -0.00006 0.00001 -0.00005 2.63013 R31 2.04864 -0.00000 0.00000 -0.00001 -0.00000 2.04864 R32 2.59611 -0.00000 -0.00010 0.00005 -0.00005 2.59606 R33 2.77840 0.00000 -0.00006 0.00002 -0.00003 2.77836 R34 2.62121 0.00003 0.00017 -0.00007 0.00010 2.62131 R35 2.04740 0.00000 0.00002 -0.00001 0.00001 2.04741 R36 2.61964 0.00002 0.00005 -0.00000 0.00005 2.61969 R37 2.04874 0.00001 0.00004 -0.00002 0.00002 2.04876 R38 2.04309 -0.00001 -0.00004 0.00001 -0.00003 2.04306 R39 2.04204 -0.00000 0.00008 -0.00003 0.00005 2.04209 R40 2.65273 0.00002 -0.00009 0.00007 -0.00001 2.65271 R41 2.65171 0.00001 0.00007 -0.00007 0.00000 2.65171 R42 2.04374 -0.00001 -0.00002 0.00000 -0.00002 2.04372 R43 2.61716 0.00001 0.00006 -0.00000 0.00005 2.61721 R44 2.05016 -0.00002 -0.00004 -0.00002 -0.00006 2.05009 R45 2.61891 -0.00001 -0.00006 0.00004 -0.00003 2.61888 R46 2.04856 -0.00001 -0.00001 0.00002 0.00001 2.04856 R47 2.65179 0.00001 0.00007 -0.00004 0.00003 2.65182 R48 2.04986 -0.00001 -0.00001 -0.00001 -0.00001 2.04984 R49 2.64952 0.00002 0.00010 -0.00003 0.00008 2.64959 R50 2.05012 -0.00000 0.00000 -0.00001 -0.00001 2.05011 R51 2.69965 -0.00003 -0.00010 0.00003 -0.00007 2.69958 A1 1.56328 -0.00001 -0.00008 0.00002 -0.00006 1.56322 A2 1.86968 -0.00002 -0.00029 0.00012 -0.00018 1.86950 A3 2.09783 0.00001 0.00014 0.00000 0.00014 2.09797 A4 1.91029 0.00000 -0.00002 0.00002 -0.00001 1.91029 A5 2.27470 -0.00001 -0.00012 -0.00002 -0.00014 2.27456 A6 1.95686 -0.00002 -0.00016 0.00003 -0.00014 1.95672 A7 1.79368 -0.00002 -0.00008 0.00002 -0.00005 1.79363 A8 1.79195 -0.00005 -0.00016 0.00001 -0.00014 1.79181 A9 1.87361 0.00001 0.00002 -0.00008 -0.00006 1.87355 A10 1.90500 0.00000 -0.00016 0.00008 -0.00007 1.90493 A11 1.93138 -0.00000 0.00009 0.00004 0.00013 1.93151 A12 1.91902 -0.00001 -0.00014 0.00006 -0.00008 1.91894 A13 1.90857 -0.00001 -0.00015 0.00000 -0.00015 1.90842 A14 1.92558 0.00002 0.00033 -0.00010 0.00022 1.92580 A15 1.94258 0.00002 0.00012 -0.00004 0.00008 1.94266 A16 1.97282 -0.00000 -0.00031 0.00006 -0.00024 1.97258 A17 1.85461 -0.00002 -0.00033 0.00012 -0.00022 1.85440 A18 1.92025 -0.00002 -0.00022 0.00004 -0.00018 1.92007 A19 1.89851 0.00001 0.00035 -0.00013 0.00022 1.89873 A20 1.87121 0.00002 0.00043 -0.00007 0.00036 1.87157 A21 1.94738 -0.00002 -0.00024 0.00011 -0.00013 1.94725 A22 1.89185 0.00001 0.00016 -0.00004 0.00012 1.89197 A23 1.87697 0.00000 0.00004 -0.00008 -0.00004 1.87693 A24 1.89631 -0.00000 -0.00028 0.00011 -0.00016 1.89615 A25 1.94505 0.00001 0.00026 -0.00005 0.00021 1.94526 A26 1.90526 -0.00000 0.00006 -0.00006 -0.00000 1.90526 A27 2.14806 0.00002 0.00012 -0.00006 0.00006 2.14812 A28 2.10606 -0.00001 -0.00005 0.00005 -0.00000 2.10606 A29 2.02906 -0.00001 -0.00007 0.00001 -0.00006 2.02899 A30 1.92643 0.00001 -0.00005 0.00008 0.00003 1.92646 A31 1.93087 -0.00000 0.00002 0.00001 0.00003 1.93091 A32 1.91975 -0.00001 -0.00015 0.00003 -0.00012 1.91963 A33 1.89928 0.00000 0.00010 -0.00004 0.00006 1.89934 A34 1.89621 0.00000 0.00004 -0.00006 -0.00002 1.89619 A35 1.89051 0.00000 0.00003 -0.00002 0.00001 1.89052 A36 1.98165 0.00001 0.00006 -0.00001 0.00004 1.98170 A37 2.10768 0.00002 0.00047 -0.00009 0.00038 2.10806 A38 2.19347 -0.00003 -0.00053 0.00010 -0.00043 2.19304 A39 2.08314 -0.00001 -0.00007 -0.00001 -0.00008 2.08305 A40 2.04179 -0.00000 0.00001 0.00001 0.00001 2.04181 A41 2.15825 0.00001 0.00007 0.00000 0.00007 2.15833 A42 2.13458 0.00000 0.00003 -0.00001 0.00002 2.13460 A43 2.05662 0.00000 -0.00005 0.00009 0.00004 2.05666 A44 2.09195 -0.00001 0.00002 -0.00008 -0.00006 2.09189 A45 1.99992 0.00001 0.00025 -0.00007 0.00018 2.00010 A46 2.07755 0.00003 0.00031 -0.00013 0.00019 2.07774 A47 2.20571 -0.00004 -0.00057 0.00019 -0.00037 2.20534 A48 2.04870 0.00000 0.00005 -0.00003 0.00002 2.04872 A49 2.11025 0.00001 0.00022 -0.00006 0.00016 2.11041 A50 2.12423 -0.00001 -0.00027 0.00009 -0.00018 2.12405 A51 2.06641 0.00000 0.00004 -0.00001 0.00003 2.06645 A52 2.12109 0.00000 0.00005 -0.00004 0.00001 2.12110 A53 2.09568 -0.00000 -0.00009 0.00005 -0.00005 2.09564 A54 1.92700 0.00003 0.00010 -0.00002 0.00008 1.92708 A55 2.14423 -0.00003 -0.00019 0.00002 -0.00017 2.14406 A56 2.21193 -0.00000 0.00009 0.00001 0.00010 2.21203 A57 1.92304 0.00002 -0.00006 0.00003 -0.00003 1.92301 A58 2.10535 -0.00001 0.00041 -0.00009 0.00032 2.10567 A59 2.25480 -0.00001 -0.00035 0.00006 -0.00029 2.25451 A60 2.06897 0.00001 0.00002 0.00000 0.00003 2.06900 A61 2.08486 0.00001 0.00010 -0.00004 0.00006 2.08492 A62 2.12935 -0.00001 -0.00013 0.00004 -0.00009 2.12926 A63 2.12557 -0.00003 -0.00059 0.00025 -0.00034 2.12523 A64 2.08603 0.00002 0.00025 -0.00015 0.00011 2.08613 A65 2.07159 0.00001 0.00034 -0.00010 0.00024 2.07182 A66 2.00182 0.00004 0.00016 -0.00004 0.00013 2.00194 A67 2.12302 -0.00002 -0.00016 0.00005 -0.00011 2.12291 A68 2.15834 -0.00002 0.00000 -0.00002 -0.00001 2.15833 A69 2.11002 -0.00000 -0.00009 0.00003 -0.00006 2.10996 A70 2.10226 -0.00001 -0.00058 0.00013 -0.00045 2.10181 A71 2.07090 0.00002 0.00066 -0.00016 0.00051 2.07141 A72 2.11091 -0.00000 -0.00023 0.00008 -0.00014 2.11077 A73 2.07391 0.00000 0.00005 0.00002 0.00007 2.07398 A74 2.09836 -0.00000 0.00017 -0.00010 0.00007 2.09844 A75 2.09148 -0.00002 -0.00022 0.00003 -0.00019 2.09129 A76 2.09835 0.00001 0.00020 -0.00003 0.00017 2.09852 A77 2.09336 0.00001 0.00002 -0.00000 0.00002 2.09338 A78 2.09055 -0.00001 -0.00007 -0.00001 -0.00009 2.09047 A79 2.09958 0.00001 0.00012 0.00000 0.00012 2.09970 A80 2.09305 0.00000 -0.00005 0.00001 -0.00004 2.09301 A81 2.09182 0.00003 0.00027 -0.00003 0.00024 2.09206 A82 2.09510 -0.00002 -0.00019 0.00004 -0.00015 2.09495 A83 2.09627 -0.00001 -0.00008 -0.00001 -0.00009 2.09618 A84 3.14144 0.00001 0.00018 -0.00004 0.00013 3.14158 A85 3.14150 -0.00000 -0.00021 0.00021 0.00000 3.14150 D1 0.00691 0.00000 0.00005 -0.00000 0.00005 0.00696 D2 3.12045 0.00000 -0.00011 -0.00016 -0.00026 3.12019 D3 -0.00353 -0.00000 -0.00053 0.00009 -0.00044 -0.00397 D4 3.13998 -0.00000 -0.00247 -0.00002 -0.00248 3.13750 D5 -2.80335 -0.00001 -0.00182 0.00010 -0.00172 -2.80507 D6 -0.72400 -0.00002 -0.00206 0.00017 -0.00189 -0.72589 D7 1.39826 0.00000 -0.00170 0.00012 -0.00158 1.39669 D8 3.11418 -0.00000 -0.00007 0.00003 -0.00004 3.11414 D9 -0.00130 -0.00000 0.00000 -0.00004 -0.00004 -0.00134 D10 -0.98124 0.00000 0.00044 -0.00011 0.00034 -0.98091 D11 1.10614 -0.00001 0.00006 0.00008 0.00014 1.10628 D12 -3.11929 -0.00000 0.00024 -0.00006 0.00018 -3.11911 D13 2.12805 0.00000 0.00035 -0.00002 0.00034 2.12839 D14 -2.06774 -0.00001 -0.00003 0.00017 0.00014 -2.06761 D15 -0.00999 -0.00000 0.00015 0.00003 0.00018 -0.00981 D16 -0.00373 0.00000 0.00012 -0.00003 0.00009 -0.00363 D17 -3.13842 -0.00000 -0.00007 0.00004 -0.00003 -3.13845 D18 -3.11572 0.00000 0.00020 -0.00011 0.00009 -3.11563 D19 0.03278 -0.00000 0.00001 -0.00004 -0.00004 0.03274 D20 -0.00821 -0.00000 0.00045 -0.00009 0.00036 -0.00785 D21 -3.12014 -0.00000 0.00060 0.00008 0.00067 -3.11946 D22 0.00550 -0.00000 -0.00089 0.00017 -0.00072 0.00477 D23 -3.13649 -0.00000 0.00041 -0.00004 0.00037 -3.13612 D24 0.00600 -0.00000 -0.00013 0.00009 -0.00003 0.00597 D25 -3.14025 0.00000 0.00004 -0.00001 0.00003 -3.14022 D26 0.00686 -0.00000 -0.00018 0.00008 -0.00011 0.00676 D27 3.14122 -0.00000 0.00002 0.00001 0.00003 3.14125 D28 -0.00817 0.00000 0.00020 -0.00011 0.00009 -0.00809 D29 3.13819 0.00000 0.00002 -0.00000 0.00002 3.13821 D30 -0.92322 0.00000 -0.00116 -0.00014 -0.00130 -0.92452 D31 1.24815 -0.00001 -0.00159 -0.00006 -0.00165 1.24650 D32 -2.98740 -0.00000 -0.00145 -0.00004 -0.00148 -2.98888 D33 -2.99355 0.00001 -0.00091 -0.00022 -0.00113 -2.99467 D34 -0.82218 -0.00001 -0.00134 -0.00015 -0.00148 -0.82366 D35 1.22546 0.00000 -0.00120 -0.00012 -0.00131 1.22414 D36 1.17292 -0.00000 -0.00112 -0.00014 -0.00126 1.17166 D37 -2.93889 -0.00001 -0.00155 -0.00006 -0.00162 -2.94051 D38 -0.89126 -0.00001 -0.00141 -0.00003 -0.00145 -0.89270 D39 1.15661 0.00000 0.00080 0.00001 0.00081 1.15742 D40 -0.92814 0.00000 0.00093 -0.00008 0.00084 -0.92730 D41 -3.02808 0.00000 0.00087 -0.00005 0.00082 -3.02726 D42 -3.07567 0.00000 0.00066 -0.00001 0.00065 -3.07502 D43 1.12277 0.00000 0.00078 -0.00010 0.00068 1.12345 D44 -0.97717 0.00000 0.00073 -0.00007 0.00066 -0.97651 D45 -0.96917 -0.00000 0.00059 -0.00003 0.00056 -0.96861 D46 -3.05392 -0.00000 0.00071 -0.00012 0.00059 -3.05333 D47 1.12933 -0.00001 0.00065 -0.00009 0.00056 1.12990 D48 -3.09952 -0.00001 -0.00001 0.00023 0.00022 -3.09930 D49 0.04676 -0.00000 0.00049 0.00017 0.00066 0.04742 D50 1.12332 -0.00001 0.00000 0.00031 0.00031 1.12363 D51 -2.01359 -0.00000 0.00051 0.00024 0.00075 -2.01284 D52 -0.98942 0.00000 0.00007 0.00029 0.00036 -0.98906 D53 2.15685 0.00001 0.00057 0.00023 0.00080 2.15766 D54 1.12806 0.00000 0.00018 -0.00033 -0.00015 1.12790 D55 -0.97509 -0.00000 0.00007 -0.00034 -0.00028 -0.97536 D56 -3.06298 0.00000 0.00011 -0.00034 -0.00024 -3.06321 D57 -1.07266 0.00001 0.00066 -0.00042 0.00023 -1.07242 D58 3.10738 0.00000 0.00054 -0.00043 0.00011 3.10749 D59 1.01949 0.00001 0.00058 -0.00043 0.00015 1.01965 D60 -3.11756 -0.00000 0.00006 -0.00029 -0.00023 -3.11779 D61 1.06248 -0.00001 -0.00005 -0.00030 -0.00036 1.06213 D62 -1.02541 -0.00001 -0.00002 -0.00030 -0.00032 -1.02572 D63 1.93316 -0.00002 -0.00336 -0.00025 -0.00360 1.92956 D64 -1.24008 -0.00002 -0.00352 -0.00042 -0.00394 -1.24402 D65 -2.16652 -0.00001 -0.00360 -0.00022 -0.00381 -2.17033 D66 0.94342 -0.00001 -0.00376 -0.00039 -0.00415 0.93927 D67 -0.10469 -0.00000 -0.00305 -0.00038 -0.00343 -0.10812 D68 3.00525 -0.00000 -0.00321 -0.00056 -0.00377 3.00148 D69 -0.00133 -0.00000 0.00018 0.00006 0.00025 -0.00109 D70 3.14117 0.00000 0.00043 -0.00004 0.00039 3.14156 D71 3.13577 -0.00000 -0.00030 0.00012 -0.00018 3.13559 D72 -0.00491 -0.00000 -0.00006 0.00002 -0.00004 -0.00495 D73 3.14139 -0.00000 -0.00035 0.00002 -0.00033 3.14105 D74 0.00813 -0.00000 -0.00041 0.00007 -0.00035 0.00778 D75 0.00417 0.00000 0.00012 -0.00004 0.00008 0.00425 D76 -3.12909 0.00000 0.00006 0.00001 0.00007 -3.12902 D77 -3.13858 0.00000 0.00022 -0.00009 0.00013 -3.13845 D78 0.00303 0.00000 0.00019 -0.00008 0.00012 0.00315 D79 0.00212 -0.00000 -0.00002 0.00001 -0.00000 0.00212 D80 -3.13946 -0.00000 -0.00004 0.00002 -0.00002 -3.13948 D81 -0.00077 -0.00000 -0.00011 0.00003 -0.00008 -0.00085 D82 -3.14099 -0.00000 -0.00001 0.00002 0.00001 -3.14098 D83 3.13233 -0.00000 -0.00004 -0.00003 -0.00007 3.13226 D84 -0.00789 0.00000 0.00006 -0.00003 0.00002 -0.00787 D85 -0.00020 0.00000 0.00091 -0.00016 0.00075 0.00055 D86 3.13926 0.00000 0.00306 -0.00004 0.00302 -3.14091 D87 -3.14137 0.00001 -0.00050 0.00006 -0.00044 3.14137 D88 -0.00191 0.00000 0.00165 0.00018 0.00183 -0.00008 D89 -3.11541 0.00000 0.02236 0.00012 0.02248 -3.09293 D90 0.02678 -0.00000 0.02205 0.00011 0.02217 0.04895 D91 0.02574 0.00000 0.02383 -0.00011 0.02371 0.04946 D92 -3.11525 -0.00000 0.02351 -0.00011 0.02340 -3.09185 D93 -3.14139 -0.00000 -0.00010 0.00002 -0.00007 -3.14146 D94 0.00165 0.00000 0.00004 -0.00003 0.00001 0.00166 D95 0.00019 -0.00000 -0.00007 0.00002 -0.00006 0.00013 D96 -3.13996 0.00000 0.00006 -0.00004 0.00003 -3.13994 D97 3.14076 0.00000 0.00016 -0.00005 0.00012 3.14087 D98 -0.00229 0.00000 0.00002 0.00001 0.00003 -0.00226 D99 -0.00219 0.00000 0.00007 -0.00004 0.00003 -0.00216 D100 3.13795 -0.00000 -0.00007 0.00002 -0.00006 3.13789 D101 -3.14046 -0.00000 0.00108 0.00001 0.00108 -3.13938 D102 0.00295 -0.00000 0.00272 0.00009 0.00281 0.00577 D103 0.00054 0.00000 0.00139 0.00001 0.00139 0.00193 D104 -3.13923 0.00000 0.00303 0.00010 0.00312 -3.13611 D105 3.14073 0.00000 -0.00081 -0.00003 -0.00084 3.13988 D106 0.00026 0.00000 -0.00059 -0.00000 -0.00059 -0.00033 D107 -0.00029 -0.00000 -0.00112 -0.00003 -0.00115 -0.00143 D108 -3.14075 -0.00000 -0.00089 -0.00000 -0.00090 3.14154 D109 -0.00041 -0.00000 -0.00073 0.00002 -0.00071 -0.00111 D110 -3.14115 -0.00000 0.00014 0.00003 0.00018 -3.14098 D111 3.13940 -0.00000 -0.00234 -0.00006 -0.00241 3.13699 D112 -0.00135 -0.00000 -0.00147 -0.00005 -0.00153 -0.00287 D113 -0.00009 0.00000 0.00019 0.00003 0.00021 0.00012 D114 -3.14120 -0.00000 0.00041 0.00004 0.00045 -3.14076 D115 3.14036 0.00000 -0.00004 -0.00000 -0.00004 3.14032 D116 -0.00075 0.00000 0.00018 0.00001 0.00019 -0.00056 D117 0.00002 0.00000 -0.00022 -0.00003 -0.00025 -0.00023 D118 -3.14151 0.00000 0.00025 -0.00003 0.00023 -3.14129 D119 3.14077 -0.00000 -0.00109 -0.00004 -0.00113 3.13964 D120 -0.00077 0.00000 -0.00062 -0.00004 -0.00065 -0.00142 D121 0.00022 0.00000 0.00049 0.00001 0.00050 0.00072 D122 -3.14143 -0.00000 0.00001 0.00000 0.00002 -3.14141 D123 3.14134 0.00000 0.00027 -0.00001 0.00027 -3.14158 D124 -0.00031 -0.00000 -0.00020 -0.00001 -0.00021 -0.00053 Item Value Threshold Converged? Maximum Force 0.000052 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.080453 0.000006 NO RMS Displacement 0.012091 0.000004 NO Predicted change in Energy=-5.124726D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752032 -1.711120 2.566572 2 9 0 -3.569763 -1.138000 1.734140 3 9 0 -7.009952 -1.115913 -1.437070 4 8 0 -0.872922 0.285863 -1.259617 5 7 0 -2.129788 2.042266 0.724663 6 7 0 1.549865 -1.017837 0.232319 7 7 0 -1.822201 2.741329 -0.390281 8 7 0 -3.482580 3.764173 0.740523 9 7 0 8.658082 0.936933 -1.669724 10 6 0 -1.561074 -0.210906 -0.138657 11 6 0 -0.887049 -1.562436 0.260342 12 6 0 -1.437837 0.803624 1.023067 13 6 0 -3.037983 -0.459255 -0.475787 14 6 0 -0.806021 -2.517565 -0.933674 15 6 0 0.478213 -1.382297 0.869769 16 6 0 -3.969128 -0.906287 0.463328 17 6 0 -3.518721 -0.247767 -1.770397 18 6 0 2.652188 -0.968360 1.057032 19 6 0 -5.304259 -1.134269 0.172486 20 6 0 -4.850298 -0.462636 -2.113704 21 6 0 -3.120546 2.663829 1.382752 22 6 0 2.404829 -1.313559 2.363522 23 6 0 -5.722071 -0.902838 -1.129828 24 6 0 3.948564 -0.565517 0.492450 25 6 0 -2.663772 3.761672 -0.337275 26 6 0 5.119371 -0.550906 1.266742 27 6 0 4.027117 -0.183496 -0.855484 28 6 0 6.330731 -0.165648 0.716904 29 6 0 5.233485 0.203418 -1.417231 30 6 0 6.395171 0.215043 -0.632218 31 6 0 7.642372 0.612865 -1.204057 32 1 0 -1.527580 -2.009555 1.026458 33 1 0 -0.379792 1.028558 1.179697 34 1 0 -1.859480 0.405973 1.945986 35 1 0 -0.152668 -2.107015 -1.704915 36 1 0 -1.797592 -2.682736 -1.362732 37 1 0 -0.405077 -3.482770 -0.613496 38 1 0 -1.071771 1.240932 -1.319201 39 1 0 -2.814718 0.088141 -2.523262 40 1 0 -5.989483 -1.479759 0.937309 41 1 0 -5.209816 -0.294996 -3.122686 42 1 0 -3.533947 2.290071 2.309181 43 1 0 3.088112 -1.355077 3.199679 44 1 0 -2.677713 4.525785 -1.102495 45 1 0 5.091540 -0.845746 2.310400 46 1 0 3.124189 -0.194089 -1.455299 47 1 0 7.229045 -0.158851 1.324874 48 1 0 5.282290 0.497546 -2.460329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438392 0.000000 3 F 8.753960 4.678884 0.000000 4 O 4.611739 4.273513 6.297586 0.000000 5 N 5.077934 3.634097 6.201869 2.932922 0.000000 6 N 2.562404 5.336712 8.721636 3.129761 4.811079 7 N 5.932449 4.755663 6.548805 2.772398 1.351444 8 N 7.158577 5.002617 6.403085 4.786388 2.189809 9 N 9.352219 12.861253 15.803657 9.562014 11.105538 10 C 3.862559 2.898569 5.674079 1.406017 2.479020 11 C 2.833265 3.090175 6.369499 2.393049 3.841076 12 C 3.674489 2.969956 6.386342 2.407873 1.449853 13 C 5.018698 2.372185 4.139057 2.420140 2.919504 14 C 3.915304 4.081507 6.380187 2.823106 5.029364 15 C 1.749926 4.146435 7.839966 3.023675 4.307012 16 C 5.230750 1.352090 3.591944 3.738482 3.485030 17 C 6.260195 3.616200 3.612959 2.746982 3.660425 18 C 2.537911 6.260985 9.979943 4.400721 5.660533 19 C 6.537818 2.333935 2.345292 4.868720 4.524659 20 C 7.406065 4.111178 2.355569 4.136331 4.661763 21 C 5.961415 3.844369 6.112718 4.205787 1.342022 22 C 1.712022 6.010216 10.154883 5.140908 5.874535 23 C 7.498713 3.590270 1.341058 4.994406 5.001726 24 C 3.978970 7.641647 11.140693 5.200127 6.618218 25 C 7.074708 5.396143 6.624927 4.017350 2.090265 26 C 4.702053 8.721479 12.439867 6.556695 7.718076 27 C 4.976975 8.082687 11.091643 4.939029 6.734862 28 C 6.077141 10.000002 13.546824 7.483523 8.743874 29 C 6.294407 9.446043 12.314332 6.108998 7.885865 30 C 6.766637 10.331035 13.495056 7.295466 8.823537 31 C 8.191173 11.722222 14.755797 8.521752 10.062716 32 H 2.767245 2.330437 6.076509 3.305096 4.107430 33 H 3.272657 3.895805 7.443470 2.597119 2.072956 34 H 3.418655 2.313829 6.347328 3.356131 2.059648 35 H 4.384154 4.943949 6.933712 2.538291 5.198883 36 H 4.783727 3.888112 5.443267 3.110984 5.176216 37 H 3.819748 4.585257 7.064323 3.852135 5.940650 38 H 5.209616 4.606753 6.389883 0.977368 2.436989 39 H 6.470352 4.494328 4.497727 2.325180 3.851850 40 H 6.939456 2.570366 2.609869 5.841498 5.229448 41 H 8.361620 5.195112 2.599172 4.755740 5.454490 42 H 5.869020 3.476151 6.141477 4.882030 2.131611 43 H 2.446398 6.820721 11.114294 6.186097 6.700307 44 H 8.007758 6.396930 7.121024 4.610737 3.131549 45 H 4.432361 8.685371 12.671331 7.042753 7.937428 46 H 4.909577 7.474790 10.175996 4.030576 6.112102 47 H 6.775179 10.850829 14.535932 8.515823 9.632909 48 H 7.118368 9.931134 12.439836 6.274803 8.213966 6 7 8 9 10 6 N 0.000000 7 N 5.088201 0.000000 8 N 6.960703 2.254282 0.000000 9 N 7.613517 10.711169 12.696387 0.000000 10 C 3.235228 2.974423 4.501821 10.396771 0.000000 11 C 2.497183 4.451990 5.944755 10.053931 1.562096 12 C 3.587389 2.428990 3.609108 10.449711 1.547276 13 C 4.675658 3.424788 4.417512 11.839458 1.535120 14 C 3.026371 5.383667 7.030444 10.101711 2.553984 15 C 1.299081 4.887118 6.495440 8.873450 2.558861 16 C 5.524951 4.317760 4.703910 12.938075 2.577724 17 C 5.504039 3.703727 4.733042 12.234712 2.548787 18 C 1.377576 5.989713 7.754510 6.865574 4.444658 19 C 6.855374 5.240391 5.256987 14.234836 3.867924 20 C 6.839163 4.733387 5.280452 13.587945 3.844889 21 C 6.057301 2.198944 1.324494 12.289664 3.607040 22 C 2.315263 6.472505 7.942233 7.773992 4.817170 23 C 7.399305 5.388494 5.504046 14.507413 4.333022 24 C 2.454795 6.709409 8.604049 5.395546 5.556992 25 C 6.397099 1.323688 1.353551 11.744741 4.127561 26 C 3.745588 7.859386 9.637965 4.833112 6.835137 27 C 2.831293 6.556336 8.632895 4.833651 5.634046 28 C 4.880341 8.726206 10.570957 3.511159 7.938175 29 C 4.216816 7.568244 9.659434 3.511362 6.926215 30 C 5.073895 8.600341 10.585401 2.591970 7.982912 31 C 6.468462 9.735026 11.725045 1.163414 9.301457 32 H 3.329388 4.966372 6.102436 10.940699 2.143304 33 H 2.967968 2.734769 4.159779 9.476853 2.160962 34 H 4.072778 3.303547 3.919835 11.134378 2.194385 35 H 2.799607 5.293585 7.179090 9.321811 2.834079 36 H 4.064670 5.510603 6.987524 11.068756 2.768436 37 H 3.257774 6.387290 7.988903 10.138552 3.502413 38 H 3.792390 1.917610 4.052308 9.740909 1.934150 39 H 5.278825 3.545998 4.961002 11.535775 2.710607 40 H 7.586314 6.078349 5.815679 15.072763 4.730592 41 H 7.581018 5.306717 5.863837 13.998119 4.714320 42 H 6.410987 3.228127 2.153209 12.896055 4.017340 43 H 3.359339 7.333453 8.684939 7.745253 5.836827 44 H 7.098302 2.103196 2.150483 11.903859 4.961059 45 H 4.109927 8.243822 9.860599 5.633786 7.117456 46 H 2.450533 5.849590 8.008674 5.652359 4.866777 47 H 5.846762 9.658046 11.422368 3.494353 8.911276 48 H 4.845383 7.732622 9.886316 3.494866 7.261109 11 12 13 14 15 11 C 0.000000 12 C 2.546244 0.000000 13 C 2.526937 2.530197 0.000000 14 C 1.531179 3.906191 3.070498 0.000000 15 C 1.505919 2.910841 3.876360 2.488071 0.000000 16 C 3.157680 3.105566 1.395996 3.814849 4.491171 17 C 3.574626 3.638537 1.397087 3.634671 4.922715 18 C 3.676117 4.457509 5.914962 4.280439 2.220941 19 C 4.438782 4.407736 2.451919 4.834381 5.829640 20 C 4.748999 4.804960 2.442799 4.687364 6.175752 21 C 4.910156 2.534018 3.635194 6.129413 5.439242 22 C 3.914303 4.587522 6.198041 4.757172 2.438826 23 C 5.073961 5.089365 2.798010 5.178163 6.532365 24 C 4.942760 5.582957 7.054121 5.333891 3.585085 25 C 5.644467 3.479008 4.239745 6.575389 6.147311 26 C 6.173582 6.700082 8.341897 6.619657 4.731717 27 C 5.224517 5.862515 7.080668 5.367795 4.124118 28 C 7.365855 7.834786 9.448891 7.693449 5.979597 29 C 6.587369 7.128944 8.351206 6.641778 5.509762 30 C 7.548962 8.027603 9.458518 7.708125 6.310139 31 C 8.923419 9.351291 10.758708 9.013770 7.720531 32 H 1.094134 2.814612 2.634671 2.149613 2.107417 33 H 2.795670 1.092971 3.467015 4.150060 2.577682 34 H 2.767969 1.089811 2.828865 4.236661 3.133841 35 H 2.167513 4.191105 3.542727 1.090979 2.748131 36 H 2.172217 4.239831 2.696129 1.092970 3.443035 37 H 2.164156 4.702989 4.011584 1.093110 2.718872 38 H 3.223034 2.410698 2.732759 3.787553 3.751716 39 H 3.766797 3.870939 2.131113 3.653951 4.951590 40 H 5.147811 5.093003 3.427772 5.607664 6.468783 41 H 5.633613 5.711573 3.427814 5.396758 7.033889 42 H 5.103491 2.873550 3.944720 6.408670 5.626332 43 H 4.948192 5.466428 7.200041 5.796573 3.498685 44 H 6.490781 4.462039 5.037180 7.289754 6.982487 45 H 6.360811 6.856414 8.602405 6.935432 4.862725 46 H 4.572289 5.286757 6.245168 4.595344 3.717387 47 H 8.305075 8.725382 10.428063 8.673342 6.875876 48 H 7.050271 7.575476 8.607022 6.963412 6.140238 16 17 18 19 20 16 C 0.000000 17 C 2.371928 0.000000 18 C 6.648169 6.825960 0.000000 19 C 1.385330 2.783671 8.007184 0.000000 20 C 2.759416 1.391806 8.160675 2.425661 0.000000 21 C 3.783010 4.310253 6.828129 4.545205 4.999202 22 C 6.663627 7.301620 1.373778 8.016409 8.567759 23 C 2.368748 2.386252 8.655337 1.387137 1.386282 24 C 7.925075 7.809084 1.470247 9.275806 9.177287 25 C 4.912714 4.342853 7.250981 5.585898 5.077536 26 C 9.130859 9.161482 2.511024 10.497131 10.527560 27 C 8.136438 7.601373 2.482773 9.435850 8.970482 28 C 10.329566 10.158992 3.780439 11.687926 11.537589 29 C 9.458120 8.770941 3.762730 10.740608 10.129728 30 C 10.482189 9.989740 4.273632 11.804442 11.362862 31 C 11.828563 11.208542 5.702169 13.136308 12.571832 32 H 2.737786 3.858878 4.307607 3.969723 4.826389 33 H 4.140066 4.492765 3.632579 5.471989 5.749397 34 H 2.893254 4.122131 4.799393 4.169431 5.116694 35 H 4.550647 3.845960 4.097816 5.568641 4.993879 36 H 3.347511 3.009577 5.347418 4.129329 3.848613 37 H 4.527723 4.636642 4.296485 5.489555 5.579590 38 H 4.022765 2.899546 4.939162 5.077466 4.220266 39 H 3.352800 1.084094 6.619800 3.867707 2.148181 40 H 2.152990 3.867059 8.657617 1.083444 3.411886 41 H 3.843498 2.165806 8.929421 3.401684 1.084159 42 H 3.716620 4.804562 7.103064 4.407445 5.373275 43 H 7.582458 8.341345 2.220476 8.924379 9.594104 44 H 5.798876 4.892871 7.953429 6.368715 5.534167 45 H 9.247218 9.547098 2.745251 10.617276 10.888508 46 H 7.382648 6.650595 2.670971 8.635528 8.006126 47 H 11.256109 11.184949 4.655606 12.623912 12.562907 48 H 9.803430 8.859419 4.630135 11.030392 10.183881 21 22 23 24 25 21 C 0.000000 22 C 6.878320 0.000000 23 C 5.079577 8.855433 0.000000 24 C 7.822636 2.538423 9.811562 0.000000 25 C 2.091027 7.664397 5.633736 7.945816 0.000000 26 C 8.845576 3.025443 11.108747 1.403756 9.041488 27 C 8.012868 3.777680 9.779539 1.403224 7.784657 28 C 9.888172 4.409281 12.215724 2.425901 9.870978 29 C 9.147861 4.959497 11.015017 2.426760 8.728925 30 C 10.030231 5.218612 12.178868 2.803576 9.732934 31 C 11.257816 6.623487 13.450323 4.232132 10.811239 32 H 4.950253 4.211412 4.844393 5.688458 6.038026 33 H 3.197980 3.826364 6.132221 4.663480 3.871392 34 H 2.646778 4.616866 5.108153 6.065470 4.137738 35 H 6.411157 4.870579 5.727043 4.901502 6.528213 36 H 6.154156 5.780999 4.315532 6.398642 6.582721 37 H 7.009954 4.632892 5.932375 5.356087 7.593414 38 H 3.677317 5.672267 5.124149 5.634634 3.138912 39 H 4.688778 7.286226 3.372892 7.433960 4.277400 40 H 5.059500 8.516230 2.162731 9.989921 6.336996 41 H 5.780888 9.440273 2.145544 9.849787 5.540524 42 H 1.081142 6.946809 5.177773 8.212360 3.150642 43 H 7.615791 1.080628 9.826926 2.948367 8.472032 44 H 3.136787 8.481948 6.224051 8.507218 1.081492 45 H 8.978642 2.727653 11.347802 2.165609 9.401242 46 H 7.430944 4.044018 8.880572 2.147389 7.099190 47 H 10.727764 5.068057 13.202670 3.408792 10.770379 48 H 9.490506 5.901646 11.172612 3.409961 8.848829 26 27 28 29 30 26 C 0.000000 27 C 2.414923 0.000000 28 C 1.384969 2.789150 0.000000 29 C 2.790294 1.385852 2.427898 0.000000 30 C 2.412549 2.411713 1.403284 1.402104 0.000000 31 C 3.718164 3.718300 2.452870 2.452718 1.428556 32 H 6.809358 6.142545 8.077677 7.522025 8.394642 33 H 5.722156 5.003187 6.831649 6.239693 7.060097 34 H 7.076818 6.545818 8.301623 7.852541 8.650020 35 H 6.248729 4.678895 7.188086 5.867836 7.029710 36 H 7.700858 6.358517 8.759581 7.600585 8.720788 37 H 6.530746 5.530652 7.625246 6.784346 7.740642 38 H 6.944640 5.314385 7.805205 6.390798 7.568330 39 H 8.816024 7.047409 9.705788 8.124664 9.402883 40 H 11.152486 10.258006 12.392060 11.590167 12.598231 41 H 11.226071 9.511760 12.163199 10.593372 11.880164 42 H 9.167210 8.561736 10.289693 9.752340 10.561485 43 H 2.917010 4.324197 4.253644 5.324226 5.299561 44 H 9.601073 8.197140 10.318519 9.020476 10.055889 45 H 1.084862 3.405054 2.130107 3.875064 3.388764 46 H 3.393756 1.084053 3.873137 2.146763 3.397672 47 H 2.146581 3.873875 1.084731 3.410665 2.159942 48 H 3.875158 2.148209 3.410845 1.084872 2.158773 31 32 33 34 35 31 C 0.000000 32 H 9.794911 0.000000 33 H 8.379152 3.251312 0.000000 34 H 10.012530 2.605852 1.778844 0.000000 35 H 8.271109 3.059457 4.266660 4.749463 0.000000 36 H 9.999954 2.496859 4.716757 4.526761 1.776040 37 H 9.049001 2.473828 4.854715 4.877352 1.774149 38 H 8.737506 4.034296 2.601620 3.461082 3.493176 39 H 10.553026 4.319440 4.530469 4.581231 3.546113 40 H 13.956790 4.494131 6.149719 4.650844 6.437640 41 H 13.026284 5.806373 6.602380 6.116171 5.555919 42 H 11.834946 4.915045 3.579922 2.546679 6.846925 43 H 6.633774 5.143524 4.667805 5.399232 5.926474 44 H 11.037455 6.968925 4.766491 5.189951 7.122696 45 H 4.581014 6.842201 5.892960 7.072219 6.724230 46 H 4.596550 5.576198 4.551477 6.063478 3.802549 47 H 2.676168 8.955034 7.702299 9.127217 8.213686 48 H 2.676098 8.050936 6.752106 8.392191 6.073974 36 37 38 39 40 36 H 0.000000 37 H 1.772147 0.000000 38 H 3.990474 4.822433 0.000000 39 H 3.171614 4.712216 2.411753 0.000000 40 H 4.930446 6.132100 6.056228 4.951061 0.000000 41 H 4.521284 6.288358 4.768129 2.498519 4.300594 42 H 6.420800 7.187319 4.508676 5.358945 4.703542 43 H 6.815304 5.591936 6.668145 8.347354 9.356100 44 H 7.266712 8.339122 3.662823 4.661548 7.155081 45 H 8.020384 6.761350 7.450814 9.313718 11.183757 46 H 5.515964 4.896914 4.436652 6.040762 9.509813 47 H 9.750558 8.549007 8.823495 10.758547 13.290015 48 H 7.838599 7.183303 6.498376 8.107596 11.937611 41 42 43 44 45 41 H 0.000000 42 H 6.244701 0.000000 43 H 10.485784 7.611291 0.000000 44 H 5.807981 4.167864 9.291823 0.000000 45 H 11.659317 9.177820 2.250324 10.043033 0.000000 46 H 8.499764 8.041960 4.797709 7.487573 4.298327 47 H 13.210775 11.081881 4.700338 11.224162 2.451941 48 H 10.542823 10.182701 6.346835 9.023972 4.959906 46 47 48 46 H 0.000000 47 H 4.957867 0.000000 48 H 2.479082 4.306793 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740455 0.0623373 0.0594893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3568567982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000102 0.000628 -0.000295 Rot= 1.000000 0.000536 0.000041 -0.000040 Ang= 0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1449 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2367 1752. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957019 A.U. after 9 cycles NFock= 9 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 0.000009617 0.000001908 0.000000093 2 9 -0.000000850 -0.000003304 0.000001860 3 9 -0.000008483 0.000000992 -0.000003215 4 8 -0.000009803 0.000013769 0.000006295 5 7 0.000001484 0.000005887 0.000012150 6 7 -0.000003680 -0.000007204 0.000020073 7 7 -0.000007009 -0.000001136 0.000003229 8 7 0.000006591 -0.000001326 0.000003180 9 7 -0.000007685 0.000001328 0.000004898 10 6 -0.000006785 -0.000007079 0.000008854 11 6 0.000002772 0.000004901 -0.000007321 12 6 -0.000002651 -0.000005759 -0.000010928 13 6 0.000000695 0.000004703 0.000001970 14 6 -0.000002300 0.000010499 -0.000000139 15 6 0.000009358 -0.000000205 -0.000016186 16 6 0.000013079 0.000003085 -0.000002038 17 6 0.000003237 0.000003268 0.000004295 18 6 0.000020035 0.000004621 -0.000002318 19 6 -0.000017409 -0.000000661 -0.000014060 20 6 -0.000001612 0.000002543 -0.000001518 21 6 0.000001622 -0.000015384 0.000000736 22 6 -0.000024377 -0.000012383 -0.000006782 23 6 0.000013932 0.000000455 0.000014152 24 6 -0.000013085 -0.000008017 -0.000008199 25 6 0.000003378 0.000004526 -0.000005628 26 6 0.000002359 0.000010158 -0.000017020 27 6 -0.000000175 0.000000747 0.000010385 28 6 -0.000015118 -0.000006557 0.000001157 29 6 0.000009935 0.000001208 0.000006168 30 6 -0.000000489 0.000003541 -0.000003195 31 6 0.000014306 0.000005299 -0.000011389 32 1 0.000002181 -0.000010812 -0.000001059 33 1 -0.000000124 0.000001834 0.000000296 34 1 0.000001605 -0.000004687 0.000005021 35 1 -0.000001844 0.000000154 -0.000001441 36 1 -0.000002155 0.000000446 -0.000003853 37 1 0.000002408 -0.000000971 -0.000005839 38 1 0.000006119 -0.000003796 0.000004497 39 1 -0.000001136 0.000003150 -0.000001186 40 1 0.000004036 -0.000000946 0.000000994 41 1 0.000000752 0.000004055 0.000002494 42 1 -0.000000752 -0.000002920 0.000005967 43 1 -0.000022199 -0.000014389 0.000001873 44 1 -0.000002355 0.000004429 0.000006909 45 1 0.000034543 0.000008392 -0.000003414 46 1 -0.000009794 -0.000000000 0.000000429 47 1 -0.000001977 -0.000002513 -0.000001297 48 1 -0.000000197 0.000004150 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034543 RMS 0.000007966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090192 RMS 0.000011976 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= 1.97D-07 DEPred=-5.12D-07 R=-3.85D-01 Trust test=-3.85D-01 RLast= 4.78D-02 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00007 0.00215 0.00297 0.00359 0.00460 Eigenvalues --- 0.00725 0.00984 0.01289 0.01494 0.01524 Eigenvalues --- 0.01773 0.01790 0.01799 0.02025 0.02053 Eigenvalues --- 0.02063 0.02126 0.02132 0.02155 0.02170 Eigenvalues --- 0.02172 0.02179 0.02192 0.02203 0.02207 Eigenvalues --- 0.02228 0.02236 0.02261 0.02268 0.02279 Eigenvalues --- 0.02439 0.02486 0.02509 0.02926 0.03667 Eigenvalues --- 0.03855 0.04821 0.04888 0.05019 0.05386 Eigenvalues --- 0.05605 0.05631 0.05682 0.05857 0.06061 Eigenvalues --- 0.06705 0.07930 0.08783 0.09368 0.12718 Eigenvalues --- 0.14779 0.15860 0.15994 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16014 0.16022 Eigenvalues --- 0.16071 0.16135 0.16415 0.16557 0.17140 Eigenvalues --- 0.17707 0.18912 0.19475 0.21976 0.22317 Eigenvalues --- 0.22666 0.23210 0.23650 0.23715 0.24070 Eigenvalues --- 0.24264 0.24487 0.24825 0.24991 0.25002 Eigenvalues --- 0.25078 0.25540 0.25831 0.26173 0.26693 Eigenvalues --- 0.27738 0.28453 0.29275 0.30515 0.31673 Eigenvalues --- 0.32365 0.32617 0.34029 0.34193 0.34442 Eigenvalues --- 0.34479 0.34539 0.34762 0.34817 0.35194 Eigenvalues --- 0.35400 0.35403 0.35463 0.35489 0.35513 Eigenvalues --- 0.35596 0.35816 0.35871 0.36204 0.36636 Eigenvalues --- 0.37138 0.40352 0.41309 0.41794 0.42530 Eigenvalues --- 0.42834 0.43105 0.44808 0.45560 0.46313 Eigenvalues --- 0.46733 0.46799 0.47453 0.47524 0.47677 Eigenvalues --- 0.48105 0.48456 0.49302 0.51597 0.52416 Eigenvalues --- 0.52998 0.55178 0.56545 0.61210 0.62005 Eigenvalues --- 0.64242 0.66184 1.26823 Eigenvalue 1 is 6.61D-05 Eigenvector: D92 D91 D90 D89 D63 1 -0.50576 -0.50279 -0.46931 -0.46633 -0.06728 D65 D102 D67 D104 D86 1 -0.06496 -0.06479 -0.06308 -0.06184 -0.06083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-8.02864702D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64440 1.19997 -0.35623 -0.48815 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01084390 RMS(Int)= 0.00005659 Iteration 2 RMS(Cart)= 0.00009418 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00001 -0.00027 0.00010 -0.00018 3.30670 R2 3.23525 -0.00001 0.00006 -0.00005 0.00001 3.23527 R3 2.55508 0.00000 -0.00004 0.00002 -0.00002 2.55506 R4 2.53423 0.00001 0.00002 -0.00001 0.00001 2.53424 R5 2.65699 -0.00001 0.00009 -0.00005 0.00003 2.65702 R6 1.84696 -0.00001 0.00002 -0.00001 0.00001 1.84696 R7 2.55386 0.00001 0.00010 -0.00004 0.00005 2.55391 R8 2.73983 -0.00000 -0.00004 0.00001 -0.00003 2.73979 R9 2.53605 -0.00001 -0.00001 0.00001 -0.00001 2.53605 R10 2.45491 -0.00002 0.00002 -0.00003 -0.00001 2.45490 R11 2.60324 -0.00001 -0.00004 0.00003 -0.00001 2.60324 R12 2.50141 -0.00000 0.00004 -0.00001 0.00003 2.50143 R13 2.50293 0.00001 -0.00003 0.00001 -0.00002 2.50291 R14 2.55784 0.00000 -0.00009 0.00003 -0.00005 2.55779 R15 2.19853 -0.00001 -0.00002 0.00001 -0.00002 2.19852 R16 2.95193 0.00000 -0.00003 0.00002 -0.00000 2.95193 R17 2.92393 -0.00002 -0.00000 -0.00002 -0.00002 2.92391 R18 2.90096 -0.00001 0.00007 -0.00002 0.00005 2.90101 R19 2.89351 -0.00000 0.00007 -0.00003 0.00004 2.89355 R20 2.84577 -0.00000 0.00006 -0.00002 0.00004 2.84581 R21 2.06761 0.00000 0.00000 -0.00000 0.00000 2.06762 R22 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05944 0.00000 0.00001 -0.00001 0.00001 2.05945 R24 2.63805 -0.00000 0.00011 -0.00004 0.00007 2.63812 R25 2.64011 -0.00000 -0.00009 0.00003 -0.00005 2.64006 R26 2.06165 -0.00000 -0.00001 0.00000 -0.00001 2.06164 R27 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00001 0.00000 -0.00001 2.06567 R29 2.61789 0.00001 -0.00006 0.00002 -0.00003 2.61786 R30 2.63013 -0.00000 0.00007 -0.00003 0.00004 2.63017 R31 2.04864 0.00000 0.00001 -0.00000 0.00001 2.04865 R32 2.59606 0.00002 0.00003 0.00002 0.00004 2.59611 R33 2.77836 0.00002 0.00008 0.00002 0.00010 2.77846 R34 2.62131 -0.00001 0.00006 -0.00002 0.00003 2.62134 R35 2.04741 -0.00000 0.00001 -0.00000 0.00000 2.04742 R36 2.61969 0.00000 -0.00008 0.00003 -0.00005 2.61964 R37 2.04876 -0.00000 0.00000 -0.00000 0.00000 2.04877 R38 2.04306 0.00000 0.00001 -0.00000 0.00001 2.04307 R39 2.04209 -0.00001 -0.00003 -0.00002 -0.00005 2.04204 R40 2.65271 0.00002 -0.00000 0.00005 0.00005 2.65276 R41 2.65171 -0.00001 0.00006 -0.00001 0.00005 2.65175 R42 2.04372 0.00000 0.00001 -0.00000 0.00000 2.04373 R43 2.61721 -0.00001 -0.00007 0.00001 -0.00006 2.61715 R44 2.05009 -0.00001 0.00004 -0.00003 0.00001 2.05010 R45 2.61888 0.00001 -0.00002 0.00001 -0.00001 2.61887 R46 2.04856 0.00001 -0.00004 0.00001 -0.00003 2.04853 R47 2.65182 -0.00000 0.00004 -0.00002 0.00003 2.65185 R48 2.04984 -0.00000 0.00002 -0.00001 0.00001 2.04985 R49 2.64959 -0.00001 -0.00003 -0.00001 -0.00004 2.64955 R50 2.05011 -0.00000 0.00002 -0.00001 0.00002 2.05013 R51 2.69958 0.00001 -0.00000 -0.00000 -0.00001 2.69957 A1 1.56322 0.00000 0.00005 -0.00003 0.00002 1.56324 A2 1.86950 0.00000 -0.00006 0.00003 -0.00004 1.86946 A3 2.09797 -0.00001 -0.00003 0.00001 -0.00002 2.09795 A4 1.91029 0.00000 0.00000 0.00000 0.00000 1.91029 A5 2.27456 0.00001 0.00001 -0.00000 0.00001 2.27457 A6 1.95672 0.00003 0.00002 0.00004 0.00006 1.95678 A7 1.79363 0.00001 -0.00002 0.00000 -0.00002 1.79361 A8 1.79181 0.00001 0.00010 -0.00004 0.00005 1.79186 A9 1.87355 -0.00001 0.00001 -0.00002 -0.00002 1.87353 A10 1.90493 -0.00001 -0.00008 -0.00000 -0.00009 1.90484 A11 1.93151 0.00000 -0.00002 -0.00000 -0.00002 1.93149 A12 1.91894 0.00002 0.00003 0.00004 0.00007 1.91901 A13 1.90842 0.00000 0.00008 -0.00001 0.00008 1.90850 A14 1.92580 -0.00001 -0.00001 -0.00001 -0.00002 1.92578 A15 1.94266 -0.00001 0.00001 -0.00003 -0.00002 1.94264 A16 1.97258 -0.00000 0.00008 -0.00000 0.00008 1.97265 A17 1.85440 0.00001 0.00001 0.00003 0.00003 1.85443 A18 1.92007 0.00001 0.00011 -0.00003 0.00007 1.92015 A19 1.89873 -0.00000 -0.00001 -0.00001 -0.00002 1.89871 A20 1.87157 -0.00000 -0.00021 0.00005 -0.00015 1.87142 A21 1.94725 -0.00003 0.00004 -0.00007 -0.00002 1.94723 A22 1.89197 0.00000 0.00001 -0.00001 0.00000 1.89197 A23 1.87693 0.00001 -0.00002 0.00002 -0.00000 1.87693 A24 1.89615 0.00001 -0.00007 0.00004 -0.00003 1.89612 A25 1.94526 0.00001 -0.00000 0.00001 0.00001 1.94527 A26 1.90526 -0.00000 0.00004 0.00000 0.00004 1.90530 A27 2.14812 0.00000 -0.00012 0.00006 -0.00006 2.14806 A28 2.10606 -0.00000 0.00005 -0.00003 0.00002 2.10608 A29 2.02899 0.00000 0.00007 -0.00003 0.00004 2.02903 A30 1.92646 0.00000 -0.00006 0.00004 -0.00002 1.92644 A31 1.93091 0.00000 -0.00006 0.00001 -0.00005 1.93085 A32 1.91963 0.00000 0.00003 -0.00001 0.00002 1.91965 A33 1.89934 -0.00000 -0.00000 -0.00000 -0.00001 1.89933 A34 1.89619 -0.00000 0.00008 -0.00003 0.00005 1.89624 A35 1.89052 -0.00000 0.00002 -0.00001 0.00002 1.89054 A36 1.98170 -0.00001 0.00002 -0.00002 0.00000 1.98170 A37 2.10806 0.00000 -0.00011 -0.00000 -0.00012 2.10794 A38 2.19304 0.00000 0.00010 0.00002 0.00012 2.19316 A39 2.08305 0.00000 0.00003 -0.00000 0.00003 2.08308 A40 2.04181 -0.00000 0.00006 -0.00003 0.00002 2.04183 A41 2.15833 -0.00000 -0.00008 0.00003 -0.00005 2.15828 A42 2.13460 -0.00000 -0.00001 0.00001 -0.00001 2.13460 A43 2.05666 0.00000 -0.00008 0.00003 -0.00005 2.05661 A44 2.09189 -0.00000 0.00009 -0.00003 0.00006 2.09195 A45 2.00010 -0.00003 -0.00002 -0.00007 -0.00009 2.00001 A46 2.07774 -0.00006 0.00010 -0.00012 -0.00003 2.07771 A47 2.20534 0.00009 -0.00008 0.00020 0.00012 2.20546 A48 2.04872 -0.00000 0.00002 -0.00001 0.00001 2.04873 A49 2.11041 -0.00000 0.00002 -0.00002 0.00001 2.11042 A50 2.12405 0.00000 -0.00004 0.00002 -0.00002 2.12403 A51 2.06645 0.00000 -0.00003 0.00001 -0.00002 2.06643 A52 2.12110 -0.00000 0.00002 -0.00000 0.00001 2.12112 A53 2.09564 0.00000 0.00001 -0.00001 0.00000 2.09564 A54 1.92708 -0.00000 -0.00004 0.00002 -0.00003 1.92705 A55 2.14406 0.00000 0.00012 -0.00005 0.00007 2.14413 A56 2.21203 0.00000 -0.00008 0.00003 -0.00005 2.21198 A57 1.92301 0.00001 -0.00007 0.00007 0.00001 1.92301 A58 2.10567 -0.00003 -0.00008 -0.00012 -0.00020 2.10547 A59 2.25451 0.00002 0.00015 0.00004 0.00020 2.25470 A60 2.06900 0.00000 -0.00007 0.00003 -0.00004 2.06896 A61 2.08492 -0.00000 0.00003 -0.00001 0.00002 2.08494 A62 2.12926 0.00000 0.00004 -0.00002 0.00003 2.12929 A63 2.12523 0.00008 -0.00005 0.00019 0.00014 2.12537 A64 2.08613 -0.00006 0.00011 -0.00014 -0.00003 2.08611 A65 2.07182 -0.00002 -0.00006 -0.00005 -0.00012 2.07171 A66 2.00194 -0.00001 -0.00004 0.00002 -0.00002 2.00193 A67 2.12291 0.00001 -0.00002 0.00001 -0.00001 2.12290 A68 2.15833 0.00000 0.00005 -0.00003 0.00003 2.15835 A69 2.10996 0.00000 0.00003 0.00001 0.00004 2.10999 A70 2.10181 0.00003 0.00013 0.00012 0.00025 2.10206 A71 2.07141 -0.00004 -0.00015 -0.00013 -0.00028 2.07113 A72 2.11077 0.00001 0.00000 0.00005 0.00006 2.11082 A73 2.07398 -0.00001 0.00002 -0.00004 -0.00003 2.07396 A74 2.09844 -0.00000 -0.00002 -0.00001 -0.00003 2.09841 A75 2.09129 0.00001 0.00006 0.00001 0.00007 2.09136 A76 2.09852 -0.00001 -0.00004 -0.00001 -0.00006 2.09846 A77 2.09338 -0.00001 -0.00002 0.00000 -0.00002 2.09336 A78 2.09047 0.00000 0.00007 -0.00002 0.00005 2.09052 A79 2.09970 -0.00000 -0.00009 0.00002 -0.00008 2.09963 A80 2.09301 -0.00000 0.00003 -0.00000 0.00003 2.09304 A81 2.09206 -0.00001 -0.00010 0.00000 -0.00010 2.09196 A82 2.09495 0.00001 0.00005 -0.00001 0.00005 2.09500 A83 2.09618 0.00001 0.00004 0.00001 0.00005 2.09623 A84 3.14158 -0.00000 0.00004 0.00000 0.00004 3.14162 A85 3.14150 -0.00000 0.00002 0.00000 0.00002 3.14151 D1 0.00696 -0.00000 0.00005 -0.00000 0.00005 0.00700 D2 3.12019 0.00000 0.00033 0.00003 0.00036 3.12055 D3 -0.00397 0.00000 0.00018 0.00005 0.00023 -0.00374 D4 3.13750 -0.00000 0.00212 -0.00004 0.00209 3.13958 D5 -2.80507 -0.00000 -0.00019 0.00014 -0.00005 -2.80512 D6 -0.72589 0.00001 -0.00020 0.00018 -0.00003 -0.72592 D7 1.39669 -0.00000 -0.00029 0.00017 -0.00012 1.39656 D8 3.11414 -0.00000 -0.00051 0.00031 -0.00019 3.11395 D9 -0.00134 0.00000 0.00013 -0.00001 0.00011 -0.00123 D10 -0.98091 0.00000 -0.00014 0.00022 0.00009 -0.98082 D11 1.10628 -0.00000 -0.00019 0.00023 0.00004 1.10632 D12 -3.11911 0.00000 -0.00014 0.00023 0.00009 -3.11902 D13 2.12839 0.00000 -0.00092 0.00063 -0.00029 2.12810 D14 -2.06761 -0.00000 -0.00097 0.00063 -0.00034 -2.06794 D15 -0.00981 -0.00000 -0.00093 0.00064 -0.00029 -0.01010 D16 -0.00363 -0.00000 -0.00014 -0.00004 -0.00018 -0.00382 D17 -3.13845 -0.00000 0.00013 -0.00009 0.00004 -3.13841 D18 -3.11563 0.00000 0.00058 -0.00041 0.00017 -3.11546 D19 0.03274 0.00000 0.00085 -0.00046 0.00038 0.03312 D20 -0.00785 -0.00000 -0.00026 -0.00005 -0.00031 -0.00816 D21 -3.11946 -0.00001 -0.00056 -0.00008 -0.00063 -3.12010 D22 0.00477 0.00001 0.00041 0.00009 0.00050 0.00527 D23 -3.13612 0.00001 -0.00066 0.00011 -0.00055 -3.13666 D24 0.00597 -0.00000 -0.00008 0.00007 -0.00001 0.00596 D25 -3.14022 -0.00000 -0.00007 -0.00000 -0.00007 -3.14029 D26 0.00676 0.00000 0.00009 0.00008 0.00016 0.00692 D27 3.14125 0.00000 -0.00019 0.00013 -0.00006 3.14118 D28 -0.00809 -0.00000 -0.00000 -0.00009 -0.00009 -0.00818 D29 3.13821 -0.00000 -0.00001 -0.00002 -0.00003 3.13817 D30 -0.92452 -0.00000 0.00049 -0.00023 0.00027 -0.92425 D31 1.24650 -0.00000 0.00070 -0.00030 0.00040 1.24690 D32 -2.98888 -0.00000 0.00050 -0.00021 0.00028 -2.98860 D33 -2.99467 0.00000 0.00057 -0.00023 0.00034 -2.99433 D34 -0.82366 0.00000 0.00078 -0.00030 0.00048 -0.82318 D35 1.22414 0.00001 0.00058 -0.00022 0.00036 1.22450 D36 1.17166 -0.00000 0.00052 -0.00024 0.00027 1.17194 D37 -2.94051 0.00000 0.00073 -0.00031 0.00041 -2.94010 D38 -0.89270 0.00000 0.00052 -0.00023 0.00029 -0.89241 D39 1.15742 -0.00001 0.00021 -0.00009 0.00012 1.15754 D40 -0.92730 0.00000 0.00021 -0.00006 0.00015 -0.92715 D41 -3.02726 -0.00000 0.00021 -0.00010 0.00011 -3.02715 D42 -3.07502 -0.00001 0.00018 -0.00010 0.00009 -3.07493 D43 1.12345 -0.00000 0.00018 -0.00007 0.00011 1.12356 D44 -0.97651 -0.00001 0.00018 -0.00011 0.00007 -0.97644 D45 -0.96861 0.00000 0.00030 -0.00009 0.00021 -0.96840 D46 -3.05333 0.00001 0.00030 -0.00006 0.00024 -3.05309 D47 1.12990 0.00000 0.00029 -0.00009 0.00020 1.13010 D48 -3.09930 0.00000 0.00016 -0.00003 0.00012 -3.09917 D49 0.04742 0.00000 -0.00008 0.00002 -0.00006 0.04736 D50 1.12363 0.00001 0.00011 -0.00000 0.00011 1.12374 D51 -2.01284 0.00001 -0.00012 0.00005 -0.00007 -2.01291 D52 -0.98906 -0.00001 0.00003 -0.00004 -0.00001 -0.98907 D53 2.15766 -0.00001 -0.00020 0.00001 -0.00019 2.15747 D54 1.12790 -0.00000 0.00067 -0.00021 0.00047 1.12837 D55 -0.97536 -0.00000 0.00076 -0.00023 0.00053 -0.97484 D56 -3.06321 -0.00000 0.00075 -0.00023 0.00053 -3.06269 D57 -1.07242 0.00000 0.00049 -0.00016 0.00033 -1.07209 D58 3.10749 0.00000 0.00057 -0.00019 0.00039 3.10788 D59 1.01965 0.00000 0.00056 -0.00018 0.00039 1.02003 D60 -3.11779 0.00000 0.00068 -0.00020 0.00048 -3.11731 D61 1.06213 0.00000 0.00077 -0.00023 0.00054 1.06267 D62 -1.02572 0.00000 0.00076 -0.00022 0.00054 -1.02518 D63 1.92956 0.00001 0.00016 -0.00003 0.00013 1.92969 D64 -1.24402 0.00001 0.00047 0.00000 0.00047 -1.24355 D65 -2.17033 -0.00000 0.00031 -0.00010 0.00021 -2.17012 D66 0.93927 0.00000 0.00062 -0.00006 0.00056 0.93983 D67 -0.10812 -0.00000 0.00023 -0.00009 0.00014 -0.10798 D68 3.00148 0.00000 0.00055 -0.00006 0.00049 3.00196 D69 -0.00109 -0.00000 -0.00016 0.00001 -0.00015 -0.00124 D70 3.14156 -0.00000 -0.00020 0.00004 -0.00016 3.14140 D71 3.13559 0.00000 0.00007 -0.00004 0.00002 3.13561 D72 -0.00495 -0.00000 0.00003 -0.00001 0.00001 -0.00494 D73 3.14105 0.00000 0.00018 -0.00003 0.00015 3.14121 D74 0.00778 0.00000 0.00017 -0.00003 0.00014 0.00792 D75 0.00425 -0.00000 -0.00004 0.00002 -0.00002 0.00424 D76 -3.12902 -0.00000 -0.00005 0.00002 -0.00003 -3.12905 D77 -3.13845 -0.00000 -0.00005 0.00003 -0.00002 -3.13847 D78 0.00315 -0.00000 -0.00006 0.00003 -0.00002 0.00312 D79 0.00212 0.00000 -0.00001 0.00000 -0.00001 0.00210 D80 -3.13948 0.00000 -0.00002 0.00000 -0.00002 -3.13949 D81 -0.00085 0.00000 0.00004 -0.00002 0.00002 -0.00083 D82 -3.14098 -0.00000 -0.00002 0.00000 -0.00002 -3.14100 D83 3.13226 0.00000 0.00005 -0.00001 0.00004 3.13230 D84 -0.00787 -0.00000 -0.00001 0.00001 -0.00000 -0.00787 D85 0.00055 -0.00001 -0.00036 -0.00009 -0.00045 0.00009 D86 -3.14091 -0.00000 -0.00253 0.00001 -0.00252 3.13976 D87 3.14137 -0.00001 0.00080 -0.00011 0.00068 -3.14113 D88 -0.00008 -0.00001 -0.00136 -0.00001 -0.00138 -0.00146 D89 -3.09293 -0.00001 -0.01886 -0.00008 -0.01894 -3.11187 D90 0.04895 -0.00000 -0.01880 -0.00005 -0.01885 0.03010 D91 0.04946 -0.00000 -0.02007 -0.00005 -0.02012 0.02933 D92 -3.09185 -0.00000 -0.02001 -0.00002 -0.02003 -3.11188 D93 -3.14146 0.00000 0.00003 -0.00001 0.00002 -3.14144 D94 0.00166 -0.00000 0.00001 0.00001 0.00001 0.00167 D95 0.00013 0.00000 0.00004 -0.00002 0.00002 0.00016 D96 -3.13994 -0.00000 0.00002 0.00000 0.00002 -3.13992 D97 3.14087 -0.00000 -0.00005 0.00002 -0.00002 3.14085 D98 -0.00226 -0.00000 -0.00002 0.00000 -0.00002 -0.00228 D99 -0.00216 -0.00000 0.00001 0.00000 0.00001 -0.00215 D100 3.13789 0.00000 0.00003 -0.00001 0.00002 3.13791 D101 -3.13938 0.00000 -0.00104 0.00000 -0.00104 -3.14042 D102 0.00577 0.00000 -0.00253 0.00003 -0.00250 0.00326 D103 0.00193 -0.00000 -0.00110 -0.00003 -0.00113 0.00080 D104 -3.13611 -0.00000 -0.00259 -0.00000 -0.00260 -3.13871 D105 3.13988 -0.00000 0.00087 -0.00002 0.00085 3.14073 D106 -0.00033 -0.00000 0.00060 -0.00002 0.00059 0.00026 D107 -0.00143 0.00000 0.00093 0.00001 0.00094 -0.00050 D108 3.14154 0.00000 0.00066 0.00001 0.00068 -3.14097 D109 -0.00111 0.00000 0.00053 0.00003 0.00056 -0.00055 D110 -3.14098 0.00000 -0.00019 0.00003 -0.00017 -3.14114 D111 3.13699 0.00000 0.00200 0.00001 0.00200 3.13899 D112 -0.00287 0.00000 0.00128 0.00000 0.00128 -0.00160 D113 0.00012 -0.00000 -0.00018 0.00001 -0.00018 -0.00005 D114 -3.14076 -0.00000 -0.00042 0.00002 -0.00040 -3.14116 D115 3.14032 -0.00000 0.00008 0.00000 0.00009 3.14041 D116 -0.00056 0.00000 -0.00015 0.00001 -0.00014 -0.00070 D117 -0.00023 0.00000 0.00023 -0.00001 0.00022 -0.00001 D118 -3.14129 -0.00000 -0.00013 -0.00002 -0.00015 -3.14143 D119 3.13964 0.00000 0.00095 -0.00001 0.00094 3.14058 D120 -0.00142 0.00000 0.00059 -0.00001 0.00058 -0.00084 D121 0.00072 -0.00000 -0.00040 -0.00001 -0.00041 0.00031 D122 -3.14141 0.00000 -0.00004 -0.00000 -0.00004 -3.14145 D123 -3.14158 -0.00000 -0.00017 -0.00001 -0.00018 3.14142 D124 -0.00053 -0.00000 0.00019 -0.00001 0.00018 -0.00034 Item Value Threshold Converged? Maximum Force 0.000090 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.072670 0.000006 NO RMS Displacement 0.010849 0.000004 NO Predicted change in Energy=-3.293358D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751892 -1.716408 2.563178 2 9 0 -3.569239 -1.140649 1.732899 3 9 0 -7.010719 -1.111961 -1.436829 4 8 0 -0.873275 0.288046 -1.259378 5 7 0 -2.129389 2.041073 0.728275 6 7 0 1.549895 -1.017897 0.230635 7 7 0 -1.822341 2.741920 -0.385733 8 7 0 -3.482379 3.762751 0.747340 9 7 0 8.659125 0.935086 -1.669416 10 6 0 -1.561092 -0.210623 -0.139033 11 6 0 -0.887036 -1.562904 0.257350 12 6 0 -1.437314 0.801955 1.024320 13 6 0 -3.038184 -0.458149 -0.476090 14 6 0 -0.806186 -2.515786 -0.938497 15 6 0 0.478253 -1.384025 0.867136 16 6 0 -3.969061 -0.906591 0.462673 17 6 0 -3.519380 -0.244223 -1.770099 18 6 0 2.652044 -0.969486 1.055639 19 6 0 -5.304355 -1.133671 0.171959 20 6 0 -4.851177 -0.458118 -2.113242 21 6 0 -3.120051 2.661406 1.387660 22 6 0 2.404604 -1.317878 2.361290 23 6 0 -5.722636 -0.899801 -1.129788 24 6 0 3.948517 -0.565660 0.491843 25 6 0 -2.664039 3.762072 -0.330780 26 6 0 5.115093 -0.530490 1.271885 27 6 0 4.031517 -0.203544 -0.861334 28 6 0 6.326700 -0.145828 0.722250 29 6 0 5.238174 0.182776 -1.422852 30 6 0 6.395726 0.214164 -0.632331 31 6 0 7.643209 0.611458 -1.203913 32 1 0 -1.527465 -2.011484 1.022698 33 1 0 -0.379192 1.026620 1.180802 34 1 0 -1.858550 0.402779 1.946771 35 1 0 -0.152554 -2.103989 -1.708829 36 1 0 -1.797768 -2.679670 -1.368024 37 1 0 -0.405721 -3.481781 -0.620121 38 1 0 -1.072117 1.243228 -1.317224 39 1 0 -2.815550 0.092848 -2.522610 40 1 0 -5.989381 -1.480334 0.936433 41 1 0 -5.211084 -0.288570 -3.121767 42 1 0 -3.533067 2.286214 2.313685 43 1 0 3.087963 -1.362904 3.197169 44 1 0 -2.678355 4.527409 -1.094772 45 1 0 5.083730 -0.807291 2.320378 46 1 0 3.131820 -0.229391 -1.465495 47 1 0 7.221628 -0.122918 1.334809 48 1 0 5.290362 0.461034 -2.470141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437683 0.000000 3 F 8.753487 4.678866 0.000000 4 O 4.612042 4.273536 6.297597 0.000000 5 N 5.078121 3.633977 6.201346 2.932863 0.000000 6 N 2.562320 5.336422 8.722007 3.130077 4.810621 7 N 5.932911 4.755481 6.548013 2.772269 1.351473 8 N 7.158735 5.002219 6.401765 4.786221 2.189776 9 N 9.352519 12.861466 15.804699 9.563130 11.106942 10 C 3.862541 2.898574 5.674074 1.406035 2.478976 11 C 2.833106 3.090268 6.369701 2.393046 3.841076 12 C 3.674623 2.970000 6.386171 2.407803 1.449836 13 C 5.018470 2.372227 4.139024 2.420161 2.919335 14 C 3.915142 4.081890 6.380854 2.822932 5.029311 15 C 1.749832 4.146200 7.840088 3.023990 4.307015 16 C 5.230231 1.352079 3.591931 3.738516 3.484776 17 C 6.260062 3.616222 3.612961 2.747001 3.660127 18 C 2.537941 6.260379 9.980065 4.400974 5.659747 19 C 6.537249 2.333926 2.345282 4.868723 4.524257 20 C 7.405847 4.111206 2.355561 4.136368 4.661363 21 C 5.961462 3.844032 6.111738 4.205668 1.342018 22 C 1.712029 6.009417 10.154626 5.141276 5.874214 23 C 7.498290 3.590279 1.341061 4.994404 5.001257 24 C 3.979078 7.641171 11.141054 5.200507 6.617544 25 C 7.075119 5.395816 6.623682 4.017211 2.090283 26 C 4.702272 8.717938 12.438270 6.552697 7.706553 27 C 4.977146 8.085771 11.094475 4.945411 6.746993 28 C 6.077353 9.997034 13.545544 7.480290 8.734300 29 C 6.294606 9.448848 12.317139 6.114541 7.896936 30 C 6.766924 10.331039 13.495873 7.296371 8.824195 31 C 8.191470 11.722360 14.756762 8.522803 10.063837 32 H 2.766878 2.330575 6.076553 3.305098 4.107580 33 H 3.273303 3.895930 7.443298 2.596938 2.072941 34 H 3.418379 2.313950 6.347285 3.356086 2.059634 35 H 4.383866 4.944417 6.934878 2.538362 5.198932 36 H 4.783616 3.888756 5.444016 3.110279 5.175892 37 H 3.819686 4.585352 7.064634 3.852123 5.940633 38 H 5.209987 4.606706 6.389696 0.977372 2.436893 39 H 6.470339 4.494321 4.497769 2.325142 3.851578 40 H 6.938788 2.570376 2.609828 5.841514 5.229071 41 H 8.361483 5.195140 2.599168 4.755793 5.454073 42 H 5.868910 3.475919 6.140685 4.882002 2.131650 43 H 2.446250 6.819957 11.113968 6.186910 6.700989 44 H 8.008274 6.396583 7.119612 4.610597 3.131570 45 H 4.432863 8.679294 12.668273 7.035647 7.916884 46 H 4.909733 7.480929 10.180906 4.043639 6.135792 47 H 6.775366 10.846062 14.533406 8.510356 9.617289 48 H 7.118515 9.935968 12.444221 6.283812 8.232805 6 7 8 9 10 6 N 0.000000 7 N 5.088036 0.000000 8 N 6.960270 2.254257 0.000000 9 N 7.613507 10.713245 12.698524 0.000000 10 C 3.235211 2.974327 4.501633 10.397479 0.000000 11 C 2.497274 4.451950 5.944619 10.053933 1.562093 12 C 3.586811 2.428983 3.609061 10.450455 1.547264 13 C 4.675816 3.424453 4.417022 11.840278 1.535147 14 C 3.026824 5.383456 7.030227 10.101231 2.553978 15 C 1.299077 4.887314 6.495403 8.873502 2.558941 16 C 5.524953 4.317387 4.703259 12.938650 2.577738 17 C 5.504458 3.703169 4.732305 12.235885 2.548803 18 C 1.377573 5.989342 7.753726 6.865737 4.444506 19 C 6.855479 5.239814 5.256007 14.235490 3.867913 20 C 6.839652 4.732693 5.279420 13.589196 3.844920 21 C 6.056762 2.198967 1.324482 12.291252 3.606895 22 C 2.315212 6.472647 7.941926 7.774411 4.817092 23 C 7.399622 5.387769 5.502886 14.508379 4.333013 24 C 2.454819 6.709175 8.603408 5.395656 5.556964 25 C 6.396916 1.323701 1.353522 11.747248 4.127416 26 C 3.745984 7.847569 9.624114 4.833149 6.831138 27 C 2.830903 6.570358 8.647425 4.833657 5.639064 28 C 4.880579 8.716282 10.559150 3.511218 7.934940 29 C 4.216519 7.581273 9.673365 3.511363 6.930582 30 C 5.073930 8.601569 10.586449 2.591958 7.983404 31 C 6.468477 9.736781 11.726753 1.163406 9.302093 32 H 3.329373 4.966435 6.102401 10.940583 2.143327 33 H 2.967194 2.734770 4.159816 9.477515 2.160931 34 H 4.071970 3.303554 3.919804 11.134705 2.194383 35 H 2.799902 5.293544 7.179076 9.321116 2.834268 36 H 4.064978 5.509913 6.986950 11.068148 2.768145 37 H 3.258673 6.387191 7.988680 10.138105 3.502399 38 H 3.792559 1.917444 4.052133 9.742488 1.934144 39 H 5.279320 3.545461 4.960386 11.537134 2.710572 40 H 7.586349 6.077810 5.814702 15.073269 4.730595 41 H 7.581647 5.305972 5.862731 13.999620 4.714363 42 H 6.410363 3.228174 2.153175 12.897294 4.017301 43 H 3.359316 7.334702 8.685815 7.746113 5.837098 44 H 7.098255 2.103204 2.150473 11.906866 4.960914 45 H 4.110884 8.222758 9.835546 5.633629 7.110442 46 H 2.449711 5.876928 8.036259 5.652318 4.876810 47 H 5.847114 9.641625 11.402600 3.494444 8.905957 48 H 4.844844 7.754852 9.910322 3.494918 7.268260 11 12 13 14 15 11 C 0.000000 12 C 2.546293 0.000000 13 C 2.527026 2.530193 0.000000 14 C 1.531200 3.906198 3.070751 0.000000 15 C 1.505939 2.910775 3.876446 2.488168 0.000000 16 C 3.157813 3.105531 1.396032 3.815307 4.491118 17 C 3.574731 3.638443 1.397059 3.634967 4.922929 18 C 3.676207 4.456662 5.914927 4.281002 2.220978 19 C 4.438946 4.407627 2.451902 4.834964 5.829623 20 C 4.749176 4.804845 2.442787 4.687854 6.175984 21 C 4.910066 2.534004 3.634816 6.129298 5.439140 22 C 3.914268 4.587103 6.197887 4.757389 2.438790 23 C 5.074139 5.089218 2.797974 5.178753 6.532473 24 C 4.942879 5.582211 7.054250 5.334423 3.585150 25 C 5.644378 3.479000 4.239264 6.575138 6.147464 26 C 6.174197 6.691093 8.338859 6.624857 4.732084 27 C 5.224124 5.871527 7.084766 5.362442 4.123933 28 C 7.366289 7.827480 9.446408 7.697586 5.979837 29 C 6.587008 7.136818 8.354953 6.637102 5.509606 30 C 7.549048 8.027858 9.459127 7.708041 6.310237 31 C 8.923464 9.351856 10.759458 9.013455 7.720608 32 H 1.094135 2.814883 2.634671 2.149617 2.107323 33 H 2.795765 1.092970 3.466997 4.149988 2.577752 34 H 2.768012 1.089815 2.828955 4.236775 3.133517 35 H 2.167509 4.191088 3.543346 1.090973 2.748065 36 H 2.172197 4.239688 2.696171 1.092971 3.443096 37 H 2.164188 4.703059 4.011603 1.093106 2.719177 38 H 3.223028 2.410585 2.732692 3.787392 3.752004 39 H 3.766810 3.870798 2.131058 3.654029 4.951835 40 H 5.147999 5.092925 3.427776 5.608301 6.468722 41 H 5.633805 5.711447 3.427807 5.397248 7.034197 42 H 5.103500 2.873616 3.944525 6.408727 5.626176 43 H 4.948045 5.466811 7.200076 5.796315 3.498583 44 H 6.490684 4.462034 5.036669 7.289448 6.982716 45 H 6.362160 6.840574 8.596955 6.944806 4.863636 46 H 4.571395 5.304699 6.253016 4.584018 3.716956 47 H 8.305715 8.713729 10.423794 8.679835 6.876206 48 H 7.049523 7.588748 8.613119 6.955234 6.139874 16 17 18 19 20 16 C 0.000000 17 C 2.371964 0.000000 18 C 6.647902 6.826220 0.000000 19 C 1.385312 2.783674 8.007005 0.000000 20 C 2.759455 1.391827 8.160982 2.425672 0.000000 21 C 3.782462 4.309708 6.827203 4.544417 4.998454 22 C 6.663146 7.301691 1.373801 8.015931 8.567787 23 C 2.368755 2.386235 8.655415 1.387155 1.386256 24 C 7.924969 7.809557 1.470300 9.275807 9.177834 25 C 4.912134 4.342079 7.250555 5.585008 5.076490 26 C 9.127876 9.159134 2.511192 10.494691 10.525723 27 C 8.139810 7.605494 2.482820 9.438820 8.974092 28 C 10.327092 10.157104 3.780562 11.685892 11.536137 29 C 9.461242 8.774830 3.762804 10.743433 10.133231 30 C 10.482554 9.990693 4.273807 11.804890 11.363885 31 C 11.829065 11.209645 5.702340 13.136891 12.573008 32 H 2.737847 3.858841 4.307568 3.969787 4.826399 33 H 4.140070 4.492621 3.631597 5.471915 5.749245 34 H 2.893311 4.122146 4.798197 4.169437 5.116703 35 H 4.551363 3.846817 4.098188 5.569554 4.994948 36 H 3.348100 3.009488 5.347868 4.130110 3.848890 37 H 4.527851 4.636712 4.297642 5.489774 5.579787 38 H 4.022690 2.899431 4.939227 5.077317 4.220132 39 H 3.352816 1.084097 6.620197 3.867713 2.148237 40 H 2.152980 3.867065 8.657332 1.083447 3.411883 41 H 3.843537 2.165834 8.929902 3.401694 1.084160 42 H 3.716227 4.804227 7.101963 4.406820 5.372751 43 H 7.582037 8.341593 2.220575 8.923869 9.594219 44 H 5.798268 4.892021 7.953194 6.367756 5.532985 45 H 9.241967 9.542670 2.745718 10.612942 10.884911 46 H 7.389109 6.658187 2.670962 8.641066 8.012498 47 H 11.251946 11.181432 4.655718 12.620384 12.560017 48 H 9.808603 8.865607 4.630143 11.035025 10.189358 21 22 23 24 25 21 C 0.000000 22 C 6.877825 0.000000 23 C 5.078700 8.855193 0.000000 24 C 7.821834 2.538569 9.811857 0.000000 25 C 2.091039 7.664482 5.632627 7.945556 0.000000 26 C 8.832847 3.025480 11.106790 1.403781 9.028262 27 C 8.025636 3.778080 9.782654 1.403248 7.799876 28 C 9.877471 4.409420 12.214131 2.425922 9.859713 29 C 9.159831 4.959920 11.018040 2.426814 8.743509 30 C 10.030920 5.219001 12.179617 2.803698 9.734368 31 C 11.259054 6.623895 13.451215 4.232250 10.813329 32 H 4.950296 4.211185 4.844429 5.688461 6.038017 33 H 3.198066 3.826192 6.132073 4.662519 3.871447 34 H 2.646769 4.615948 5.108139 6.064381 4.137741 35 H 6.411183 4.870615 5.728104 4.901856 6.528189 36 H 6.153805 5.781192 4.316165 6.399057 6.581971 37 H 7.009816 4.633488 5.932618 5.357202 7.593229 38 H 3.677181 5.672594 5.123966 5.634853 3.138768 39 H 4.688328 7.286469 3.372900 7.434592 4.276714 40 H 5.058723 8.515609 2.162739 9.989800 6.336130 41 H 5.780114 9.440450 2.145523 9.850546 5.539382 42 H 1.081145 6.946056 5.177104 8.211358 3.150644 43 H 7.616353 1.080602 9.826681 2.948719 8.473330 44 H 3.136802 8.482230 6.222820 8.507182 1.081495 45 H 8.955660 2.727653 11.344150 2.165787 9.377401 46 H 7.455406 4.044493 8.886143 2.147380 7.128207 47 H 10.710068 5.068068 13.199687 3.408793 10.751453 48 H 9.511009 5.902105 11.177411 3.409984 8.873906 26 27 28 29 30 26 C 0.000000 27 C 2.414882 0.000000 28 C 1.384939 2.789074 0.000000 29 C 2.790252 1.385845 2.427824 0.000000 30 C 2.412586 2.411723 1.403299 1.402083 0.000000 31 C 3.718198 3.718321 2.452913 2.452732 1.428552 32 H 6.810213 6.141701 8.078294 7.521260 8.394616 33 H 5.711396 5.013778 6.823041 6.248670 7.060244 34 H 7.068108 6.553317 8.294501 7.859151 8.649880 35 H 6.253691 4.672941 7.192027 5.862680 7.029413 36 H 7.705565 6.353620 8.763365 7.596122 8.720600 37 H 6.539816 5.522146 7.632564 6.776939 7.740791 38 H 6.937660 5.324290 7.799450 6.399647 7.569460 39 H 8.813730 7.051950 9.703958 8.128961 9.404014 40 H 11.150070 10.260631 12.390021 11.592676 12.598540 41 H 11.224644 9.515380 12.162126 10.596956 11.881417 42 H 9.154771 8.573364 10.279227 9.763239 10.561881 43 H 2.917000 4.325027 4.253930 5.325141 5.300332 44 H 9.587557 8.213331 10.306878 9.036311 10.057678 45 H 1.084868 3.405137 2.129910 3.875030 3.388686 46 H 3.393712 1.084035 3.873043 2.146725 3.397644 47 H 2.146524 3.873804 1.084735 3.410606 2.159949 48 H 3.875125 2.148165 3.410811 1.084880 2.158777 31 32 33 34 35 31 C 0.000000 32 H 9.794839 0.000000 33 H 8.379626 3.251708 0.000000 34 H 10.012681 2.606183 1.778873 0.000000 35 H 8.270580 3.059441 4.266385 4.749496 0.000000 36 H 9.999525 2.497016 4.716509 4.526925 1.776031 37 H 9.048795 2.473649 4.854864 4.877443 1.774173 38 H 8.738929 4.034318 2.601384 3.460996 3.493252 39 H 10.554314 4.319327 4.530235 4.581186 3.546813 40 H 13.957227 4.494247 6.149696 4.650877 6.438549 41 H 13.027704 5.806382 6.602198 6.116169 5.557056 42 H 11.835854 4.915211 3.580075 2.546755 6.847070 43 H 6.634599 5.143068 4.668696 5.398993 5.926126 44 H 11.039985 6.968884 4.766541 5.189956 7.122653 45 H 4.580874 6.844118 5.874128 7.056849 6.733097 46 H 4.596529 5.574575 4.572488 6.078403 3.789517 47 H 2.676220 8.956044 7.688798 9.115947 8.219910 48 H 2.676163 8.049598 6.767060 8.403537 6.065003 36 37 38 39 40 36 H 0.000000 37 H 1.772155 0.000000 38 H 3.989772 4.822421 0.000000 39 H 3.171089 4.712187 2.411615 0.000000 40 H 4.931384 6.132365 6.056091 4.951069 0.000000 41 H 4.521472 6.288588 4.768001 2.498611 4.300585 42 H 6.420767 7.187300 4.508614 5.358679 4.702891 43 H 6.815073 5.591706 6.669178 8.347847 9.355367 44 H 7.265817 8.338902 3.662695 4.660781 7.154136 45 H 8.029017 6.777426 7.438497 9.309318 11.179539 46 H 5.505833 4.879231 4.456868 6.049176 9.514747 47 H 9.756628 8.560384 8.813957 10.755053 13.286536 48 H 7.830725 7.170336 6.513231 8.114438 11.941786 41 42 43 44 45 41 H 0.000000 42 H 6.244149 0.000000 43 H 10.486054 7.611481 0.000000 44 H 5.806641 4.167861 9.293383 0.000000 45 H 11.656295 9.155273 2.249568 10.018595 0.000000 46 H 8.505927 8.064192 4.798668 7.518159 4.298459 47 H 13.208363 11.064610 4.700334 11.204378 2.451595 48 H 10.548312 10.201430 6.347890 9.051381 4.959880 46 47 48 46 H 0.000000 47 H 4.957779 0.000000 48 H 2.478972 4.306789 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740719 0.0623222 0.0594958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3271633696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000031 -0.000512 0.000154 Rot= 1.000000 -0.000368 -0.000036 0.000056 Ang= -0.04 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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1139. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2845 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1139. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3399 488. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957060 A.U. after 8 cycles NFock= 8 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 0.000028963 -0.000001940 0.000030100 2 9 0.000004662 -0.000003272 0.000000792 3 9 -0.000007469 0.000001309 -0.000005914 4 8 -0.000016006 0.000000919 0.000009670 5 7 -0.000006693 0.000007294 -0.000015642 6 7 -0.000016324 -0.000010200 -0.000005760 7 7 -0.000015509 0.000003141 0.000027866 8 7 -0.000030762 0.000013110 0.000004600 9 7 0.000011305 0.000005416 -0.000002202 10 6 -0.000002346 0.000001224 -0.000014072 11 6 0.000003516 -0.000000950 -0.000005106 12 6 -0.000004678 -0.000018158 0.000003339 13 6 0.000009626 -0.000004683 0.000047947 14 6 -0.000002337 0.000024036 0.000013548 15 6 -0.000005061 0.000008930 -0.000042560 16 6 0.000027750 0.000011109 -0.000027746 17 6 -0.000004587 0.000001493 -0.000006739 18 6 0.000037941 0.000007821 0.000009425 19 6 -0.000027640 -0.000002797 -0.000020059 20 6 0.000016753 0.000009700 -0.000009865 21 6 0.000023558 -0.000004117 0.000010934 22 6 -0.000030410 -0.000009881 -0.000018056 23 6 0.000002850 -0.000007539 0.000034357 24 6 -0.000023086 -0.000004593 -0.000010893 25 6 0.000028777 -0.000005990 -0.000012638 26 6 -0.000012979 -0.000003036 -0.000002487 27 6 0.000000547 -0.000007899 0.000035866 28 6 0.000016683 0.000006892 -0.000016761 29 6 0.000007875 0.000008258 -0.000018328 30 6 -0.000003669 -0.000003612 0.000017128 31 6 -0.000008531 0.000000023 -0.000003409 32 1 -0.000007993 -0.000007835 -0.000005246 33 1 -0.000000647 0.000000427 0.000003975 34 1 0.000003884 -0.000002211 0.000004111 35 1 -0.000000090 -0.000002841 -0.000006444 36 1 -0.000001635 -0.000001849 -0.000004480 37 1 0.000005635 -0.000001694 -0.000005818 38 1 0.000006224 -0.000004604 0.000000888 39 1 -0.000006982 0.000002823 -0.000004935 40 1 0.000004505 0.000000154 -0.000000156 41 1 0.000002468 0.000003589 0.000002768 42 1 0.000002932 -0.000009980 0.000001770 43 1 -0.000011425 -0.000006841 0.000001967 44 1 -0.000003660 0.000003509 0.000008468 45 1 0.000011776 0.000002899 -0.000003956 46 1 -0.000004105 0.000002330 -0.000003759 47 1 -0.000004784 -0.000001951 -0.000003616 48 1 0.000001178 0.000002062 0.000007127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047947 RMS 0.000013225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031128 RMS 0.000007217 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -4.10D-07 DEPred=-3.29D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 3.96D-02 DXMaxT set to 1.26D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00008 0.00101 0.00312 0.00355 0.00466 Eigenvalues --- 0.00738 0.00975 0.01290 0.01480 0.01491 Eigenvalues --- 0.01763 0.01791 0.01802 0.02029 0.02054 Eigenvalues --- 0.02064 0.02126 0.02131 0.02154 0.02170 Eigenvalues --- 0.02172 0.02178 0.02193 0.02203 0.02207 Eigenvalues --- 0.02228 0.02236 0.02261 0.02268 0.02280 Eigenvalues --- 0.02445 0.02479 0.02507 0.02905 0.03768 Eigenvalues --- 0.03824 0.04836 0.04911 0.05017 0.05392 Eigenvalues --- 0.05604 0.05641 0.05684 0.05861 0.06069 Eigenvalues --- 0.06696 0.07935 0.08820 0.09396 0.12669 Eigenvalues --- 0.14944 0.15795 0.15966 0.15997 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16018 Eigenvalues --- 0.16066 0.16139 0.16249 0.16512 0.17152 Eigenvalues --- 0.17668 0.18861 0.19385 0.22011 0.22168 Eigenvalues --- 0.22619 0.22973 0.23423 0.23641 0.24027 Eigenvalues --- 0.24191 0.24460 0.24823 0.24984 0.25006 Eigenvalues --- 0.25057 0.25516 0.25839 0.26169 0.26620 Eigenvalues --- 0.27472 0.28064 0.29206 0.30584 0.31425 Eigenvalues --- 0.31988 0.32779 0.33535 0.34123 0.34444 Eigenvalues --- 0.34479 0.34503 0.34646 0.34829 0.35163 Eigenvalues --- 0.35400 0.35401 0.35446 0.35484 0.35499 Eigenvalues --- 0.35584 0.35696 0.35872 0.36140 0.36554 Eigenvalues --- 0.36762 0.40485 0.41266 0.41675 0.42395 Eigenvalues --- 0.42793 0.43025 0.44651 0.45493 0.46370 Eigenvalues --- 0.46694 0.46851 0.47467 0.47514 0.47584 Eigenvalues --- 0.48056 0.48215 0.49515 0.51672 0.52579 Eigenvalues --- 0.52922 0.54789 0.56360 0.57052 0.61247 Eigenvalues --- 0.64243 0.65925 1.26444 Eigenvalue 1 is 7.89D-05 Eigenvector: D92 D91 D90 D89 D102 1 -0.50509 -0.50304 -0.47057 -0.46852 -0.06468 D104 D86 D63 D65 D67 1 -0.06265 -0.06163 -0.05667 -0.05448 -0.05312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.26912406D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.11549 0.74250 1.04437 -0.03581 -0.63557 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00077266 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30670 0.00002 -0.00008 0.00018 0.00010 3.30680 R2 3.23527 -0.00002 0.00004 -0.00008 -0.00004 3.23523 R3 2.55506 0.00000 -0.00002 0.00004 0.00002 2.55508 R4 2.53424 0.00001 0.00002 -0.00003 -0.00001 2.53423 R5 2.65702 -0.00001 0.00005 -0.00009 -0.00005 2.65698 R6 1.84696 -0.00001 0.00001 -0.00002 -0.00001 1.84695 R7 2.55391 -0.00001 0.00004 -0.00006 -0.00002 2.55389 R8 2.73979 0.00001 -0.00000 -0.00000 -0.00000 2.73979 R9 2.53605 -0.00001 -0.00002 0.00002 0.00001 2.53605 R10 2.45490 -0.00001 0.00002 -0.00004 -0.00002 2.45488 R11 2.60324 0.00002 -0.00002 0.00005 0.00003 2.60326 R12 2.50143 -0.00001 0.00001 -0.00002 -0.00001 2.50142 R13 2.50291 0.00002 0.00000 0.00001 0.00001 2.50291 R14 2.55779 0.00002 -0.00003 0.00006 0.00003 2.55781 R15 2.19852 0.00001 -0.00001 0.00002 0.00001 2.19853 R16 2.95193 -0.00001 -0.00003 0.00003 0.00000 2.95193 R17 2.92391 -0.00000 0.00001 -0.00000 0.00001 2.92392 R18 2.90101 -0.00003 0.00002 -0.00004 -0.00002 2.90099 R19 2.89355 -0.00001 0.00003 -0.00005 -0.00002 2.89353 R20 2.84581 -0.00001 0.00002 -0.00004 -0.00002 2.84579 R21 2.06762 0.00001 0.00000 -0.00000 0.00000 2.06762 R22 2.06541 0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05945 0.00000 0.00001 -0.00001 -0.00001 2.05945 R24 2.63812 -0.00003 0.00003 -0.00008 -0.00004 2.63807 R25 2.64006 0.00001 -0.00003 0.00006 0.00003 2.64009 R26 2.06164 0.00000 -0.00000 0.00001 0.00001 2.06165 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R29 2.61786 0.00002 -0.00001 0.00003 0.00002 2.61788 R30 2.63017 -0.00001 0.00002 -0.00005 -0.00003 2.63014 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59611 0.00000 -0.00002 0.00002 -0.00000 2.59611 R33 2.77846 -0.00001 -0.00003 0.00002 -0.00001 2.77846 R34 2.62134 -0.00002 0.00001 -0.00003 -0.00002 2.62132 R35 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 R36 2.61964 0.00001 -0.00003 0.00006 0.00003 2.61968 R37 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R38 2.04307 -0.00000 0.00001 -0.00001 -0.00000 2.04306 R39 2.04204 -0.00000 0.00002 -0.00002 -0.00001 2.04204 R40 2.65276 0.00001 -0.00005 0.00007 0.00002 2.65278 R41 2.65175 -0.00002 0.00001 -0.00002 -0.00001 2.65174 R42 2.04373 0.00000 0.00000 -0.00001 -0.00000 2.04373 R43 2.61715 0.00001 -0.00000 0.00002 0.00001 2.61717 R44 2.05010 -0.00000 0.00003 -0.00004 -0.00001 2.05009 R45 2.61887 0.00001 -0.00000 0.00001 0.00000 2.61887 R46 2.04853 0.00000 -0.00000 0.00001 0.00001 2.04854 R47 2.65185 -0.00002 0.00001 -0.00002 -0.00001 2.65184 R48 2.04985 -0.00001 0.00001 -0.00002 -0.00001 2.04985 R49 2.64955 -0.00000 0.00001 -0.00000 0.00000 2.64956 R50 2.05013 -0.00001 0.00001 -0.00002 -0.00001 2.05012 R51 2.69957 0.00001 0.00001 -0.00001 -0.00000 2.69957 A1 1.56324 -0.00000 0.00003 -0.00006 -0.00002 1.56322 A2 1.86946 0.00001 0.00000 0.00007 0.00007 1.86953 A3 2.09795 0.00000 -0.00003 0.00001 -0.00002 2.09793 A4 1.91029 -0.00000 0.00000 -0.00001 -0.00001 1.91028 A5 2.27457 -0.00000 0.00002 0.00001 0.00003 2.27460 A6 1.95678 0.00000 -0.00004 0.00006 0.00002 1.95680 A7 1.79361 0.00001 0.00000 0.00001 0.00001 1.79362 A8 1.79186 -0.00001 0.00004 -0.00007 -0.00003 1.79183 A9 1.87353 -0.00000 0.00003 -0.00003 0.00001 1.87354 A10 1.90484 0.00000 0.00001 0.00005 0.00006 1.90490 A11 1.93149 0.00000 -0.00001 -0.00000 -0.00001 1.93148 A12 1.91901 0.00000 -0.00004 -0.00000 -0.00004 1.91898 A13 1.90850 -0.00000 0.00002 -0.00003 -0.00001 1.90849 A14 1.92578 -0.00000 -0.00001 0.00001 -0.00000 1.92578 A15 1.94264 0.00001 0.00002 -0.00002 0.00000 1.94264 A16 1.97265 -0.00001 0.00001 -0.00003 -0.00002 1.97264 A17 1.85443 0.00000 -0.00001 0.00000 -0.00001 1.85442 A18 1.92015 -0.00000 0.00003 -0.00006 -0.00003 1.92011 A19 1.89871 -0.00000 -0.00001 0.00001 0.00001 1.89872 A20 1.87142 0.00000 -0.00006 0.00011 0.00005 1.87147 A21 1.94723 -0.00000 0.00006 -0.00006 0.00000 1.94723 A22 1.89197 -0.00000 -0.00000 -0.00003 -0.00003 1.89194 A23 1.87693 0.00000 -0.00001 0.00004 0.00003 1.87696 A24 1.89612 0.00000 -0.00002 0.00004 0.00002 1.89614 A25 1.94527 0.00000 -0.00002 0.00002 -0.00000 1.94527 A26 1.90530 -0.00000 -0.00000 -0.00001 -0.00001 1.90529 A27 2.14806 0.00000 -0.00005 0.00010 0.00005 2.14812 A28 2.10608 0.00000 0.00002 -0.00005 -0.00003 2.10605 A29 2.02903 -0.00000 0.00003 -0.00005 -0.00002 2.02901 A30 1.92644 0.00001 -0.00003 0.00006 0.00002 1.92646 A31 1.93085 0.00000 -0.00000 0.00002 0.00002 1.93087 A32 1.91965 0.00000 0.00002 -0.00002 -0.00000 1.91965 A33 1.89933 -0.00000 -0.00000 -0.00000 -0.00000 1.89933 A34 1.89624 -0.00001 0.00002 -0.00005 -0.00003 1.89621 A35 1.89054 -0.00000 0.00000 -0.00001 -0.00001 1.89053 A36 1.98170 -0.00000 0.00001 -0.00002 -0.00001 1.98169 A37 2.10794 -0.00000 -0.00001 -0.00000 -0.00001 2.10793 A38 2.19316 0.00001 -0.00000 0.00002 0.00002 2.19319 A39 2.08308 -0.00001 0.00000 -0.00001 -0.00001 2.08307 A40 2.04183 0.00000 0.00002 -0.00005 -0.00003 2.04180 A41 2.15828 0.00001 -0.00003 0.00006 0.00003 2.15831 A42 2.13460 -0.00000 -0.00001 0.00001 0.00000 2.13460 A43 2.05661 0.00001 -0.00002 0.00003 0.00001 2.05662 A44 2.09195 -0.00001 0.00003 -0.00004 -0.00001 2.09194 A45 2.00001 -0.00001 0.00006 -0.00010 -0.00003 1.99998 A46 2.07771 -0.00002 0.00010 -0.00016 -0.00006 2.07765 A47 2.20546 0.00003 -0.00016 0.00026 0.00009 2.20555 A48 2.04873 -0.00000 0.00000 -0.00001 -0.00001 2.04873 A49 2.11042 -0.00000 -0.00000 -0.00001 -0.00001 2.11041 A50 2.12403 0.00001 -0.00000 0.00002 0.00002 2.12405 A51 2.06643 0.00000 -0.00001 0.00003 0.00001 2.06644 A52 2.12112 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09564 0.00000 0.00001 -0.00002 -0.00001 2.09563 A54 1.92705 0.00001 -0.00002 0.00004 0.00002 1.92707 A55 2.14413 -0.00001 0.00005 -0.00010 -0.00004 2.14408 A56 2.21198 0.00000 -0.00003 0.00006 0.00002 2.21201 A57 1.92301 0.00001 -0.00007 0.00012 0.00005 1.92306 A58 2.10547 -0.00002 0.00011 -0.00017 -0.00006 2.10541 A59 2.25470 0.00001 -0.00005 0.00005 0.00000 2.25471 A60 2.06896 0.00001 -0.00002 0.00005 0.00003 2.06899 A61 2.08494 -0.00000 0.00000 -0.00001 -0.00001 2.08493 A62 2.12929 -0.00000 0.00002 -0.00004 -0.00002 2.12927 A63 2.12537 0.00003 -0.00017 0.00025 0.00008 2.12545 A64 2.08611 -0.00002 0.00012 -0.00019 -0.00006 2.08604 A65 2.07171 -0.00001 0.00005 -0.00006 -0.00002 2.07169 A66 2.00193 -0.00000 -0.00002 0.00003 0.00001 2.00194 A67 2.12290 0.00001 0.00000 0.00001 0.00001 2.12291 A68 2.15835 -0.00000 0.00002 -0.00004 -0.00002 2.15833 A69 2.10999 0.00000 -0.00001 0.00001 0.00000 2.11000 A70 2.10206 0.00001 -0.00011 0.00015 0.00004 2.10210 A71 2.07113 -0.00001 0.00012 -0.00016 -0.00005 2.07108 A72 2.11082 0.00001 -0.00004 0.00007 0.00002 2.11085 A73 2.07396 -0.00001 0.00004 -0.00006 -0.00002 2.07394 A74 2.09841 -0.00001 0.00001 -0.00001 -0.00000 2.09840 A75 2.09136 0.00000 -0.00001 0.00000 -0.00000 2.09136 A76 2.09846 -0.00000 0.00001 -0.00001 -0.00000 2.09846 A77 2.09336 -0.00000 0.00000 0.00001 0.00001 2.09337 A78 2.09052 -0.00000 0.00002 -0.00003 -0.00002 2.09050 A79 2.09963 0.00000 -0.00002 0.00004 0.00002 2.09965 A80 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A81 2.09196 -0.00000 -0.00000 0.00001 0.00001 2.09197 A82 2.09500 0.00000 0.00001 -0.00002 -0.00001 2.09499 A83 2.09623 0.00000 -0.00001 0.00000 -0.00000 2.09622 A84 3.14162 -0.00001 -0.00002 -0.00001 -0.00003 3.14159 A85 3.14151 0.00000 -0.00001 -0.00000 -0.00001 3.14150 D1 0.00700 0.00000 -0.00001 -0.00003 -0.00004 0.00697 D2 3.12055 0.00000 -0.00006 0.00004 -0.00003 3.12052 D3 -0.00374 -0.00000 -0.00004 0.00008 0.00003 -0.00371 D4 3.13958 -0.00000 -0.00008 -0.00006 -0.00014 3.13945 D5 -2.80512 0.00000 0.00010 0.00038 0.00048 -2.80465 D6 -0.72592 0.00000 0.00008 0.00039 0.00047 -0.72545 D7 1.39656 0.00000 0.00006 0.00043 0.00049 1.39706 D8 3.11395 -0.00000 -0.00031 0.00026 -0.00005 3.11390 D9 -0.00123 -0.00000 0.00003 -0.00005 -0.00002 -0.00125 D10 -0.98082 -0.00000 -0.00028 -0.00013 -0.00041 -0.98124 D11 1.10632 -0.00000 -0.00028 -0.00013 -0.00041 1.10591 D12 -3.11902 -0.00000 -0.00029 -0.00014 -0.00043 -3.11945 D13 2.12810 -0.00000 -0.00070 0.00026 -0.00044 2.12765 D14 -2.06794 0.00000 -0.00070 0.00025 -0.00044 -2.06839 D15 -0.01010 -0.00000 -0.00070 0.00024 -0.00046 -0.01056 D16 -0.00382 0.00001 0.00000 0.00009 0.00009 -0.00372 D17 -3.13841 -0.00000 0.00008 -0.00010 -0.00002 -3.13843 D18 -3.11546 0.00000 0.00038 -0.00026 0.00012 -3.11534 D19 0.03312 -0.00000 0.00046 -0.00045 0.00001 0.03314 D20 -0.00816 -0.00000 0.00005 -0.00003 0.00002 -0.00814 D21 -3.12010 -0.00000 0.00011 -0.00010 0.00002 -3.12008 D22 0.00527 0.00000 -0.00009 0.00009 0.00000 0.00528 D23 -3.13666 0.00000 -0.00004 0.00013 0.00008 -3.13658 D24 0.00596 -0.00000 -0.00005 -0.00001 -0.00005 0.00591 D25 -3.14029 0.00000 -0.00001 0.00003 0.00002 -3.14026 D26 0.00692 -0.00001 -0.00003 -0.00009 -0.00012 0.00680 D27 3.14118 0.00000 -0.00011 0.00011 -0.00000 3.14118 D28 -0.00818 0.00001 0.00005 0.00006 0.00011 -0.00807 D29 3.13817 0.00000 0.00001 0.00002 0.00003 3.13821 D30 -0.92425 0.00000 0.00021 -0.00009 0.00013 -0.92412 D31 1.24690 0.00000 0.00028 -0.00021 0.00008 1.24698 D32 -2.98860 0.00000 0.00022 -0.00009 0.00012 -2.98848 D33 -2.99433 -0.00000 0.00020 -0.00013 0.00007 -2.99426 D34 -0.82318 -0.00000 0.00027 -0.00025 0.00002 -0.82316 D35 1.22450 -0.00000 0.00020 -0.00014 0.00007 1.22457 D36 1.17194 0.00000 0.00023 -0.00012 0.00011 1.17205 D37 -2.94010 0.00000 0.00030 -0.00024 0.00006 -2.94004 D38 -0.89241 0.00000 0.00023 -0.00013 0.00010 -0.89231 D39 1.15754 -0.00000 0.00001 -0.00023 -0.00022 1.15732 D40 -0.92715 0.00000 -0.00000 -0.00018 -0.00019 -0.92734 D41 -3.02715 0.00000 0.00003 -0.00020 -0.00018 -3.02733 D42 -3.07493 -0.00000 0.00004 -0.00023 -0.00019 -3.07513 D43 1.12356 0.00000 0.00002 -0.00019 -0.00017 1.12340 D44 -0.97644 0.00000 0.00005 -0.00021 -0.00016 -0.97659 D45 -0.96840 -0.00000 0.00003 -0.00026 -0.00024 -0.96864 D46 -3.05309 -0.00000 0.00001 -0.00022 -0.00021 -3.05330 D47 1.13010 -0.00000 0.00004 -0.00024 -0.00020 1.12990 D48 -3.09917 -0.00000 0.00003 -0.00016 -0.00013 -3.09931 D49 0.04736 -0.00000 -0.00004 -0.00007 -0.00011 0.04726 D50 1.12374 -0.00000 -0.00002 -0.00011 -0.00012 1.12361 D51 -2.01291 0.00000 -0.00008 -0.00002 -0.00010 -2.01301 D52 -0.98907 -0.00000 0.00002 -0.00009 -0.00007 -0.98914 D53 2.15747 0.00000 -0.00004 -0.00000 -0.00004 2.15742 D54 1.12837 -0.00000 0.00014 -0.00037 -0.00023 1.12815 D55 -0.97484 -0.00000 0.00017 -0.00041 -0.00025 -0.97509 D56 -3.06269 -0.00000 0.00016 -0.00040 -0.00025 -3.06293 D57 -1.07209 0.00000 0.00008 -0.00027 -0.00018 -1.07228 D58 3.10788 0.00000 0.00011 -0.00031 -0.00020 3.10768 D59 1.02003 0.00000 0.00010 -0.00030 -0.00020 1.01983 D60 -3.11731 -0.00000 0.00014 -0.00037 -0.00023 -3.11754 D61 1.06267 -0.00000 0.00016 -0.00041 -0.00025 1.06242 D62 -1.02518 -0.00000 0.00015 -0.00040 -0.00025 -1.02543 D63 1.92969 -0.00000 0.00035 -0.00020 0.00015 1.92984 D64 -1.24355 -0.00000 0.00028 -0.00013 0.00016 -1.24339 D65 -2.17012 -0.00000 0.00041 -0.00030 0.00012 -2.17000 D66 0.93983 -0.00000 0.00035 -0.00022 0.00013 0.93995 D67 -0.10798 -0.00000 0.00039 -0.00025 0.00013 -0.10785 D68 3.00196 -0.00000 0.00032 -0.00018 0.00014 3.00211 D69 -0.00124 0.00000 -0.00000 0.00003 0.00003 -0.00121 D70 3.14140 0.00000 -0.00004 0.00008 0.00003 3.14143 D71 3.13561 -0.00000 0.00006 -0.00005 0.00001 3.13561 D72 -0.00494 -0.00000 0.00002 -0.00001 0.00001 -0.00493 D73 3.14121 -0.00000 0.00003 -0.00006 -0.00003 3.14118 D74 0.00792 -0.00000 0.00004 -0.00008 -0.00004 0.00788 D75 0.00424 0.00000 -0.00003 0.00003 -0.00000 0.00423 D76 -3.12905 0.00000 -0.00002 0.00000 -0.00002 -3.12907 D77 -3.13847 0.00000 -0.00004 0.00004 -0.00000 -3.13847 D78 0.00312 0.00000 -0.00004 0.00005 0.00001 0.00313 D79 0.00210 0.00000 -0.00000 -0.00000 -0.00001 0.00210 D80 -3.13949 0.00000 -0.00000 0.00001 0.00001 -3.13948 D81 -0.00083 -0.00000 0.00002 -0.00003 -0.00001 -0.00084 D82 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14099 D83 3.13230 -0.00000 0.00001 -0.00000 0.00001 3.13230 D84 -0.00787 0.00000 -0.00001 0.00002 0.00002 -0.00785 D85 0.00009 -0.00000 0.00008 -0.00011 -0.00003 0.00006 D86 3.13976 0.00000 0.00012 0.00004 0.00016 3.13992 D87 -3.14113 -0.00000 0.00003 -0.00015 -0.00012 -3.14124 D88 -0.00146 -0.00000 0.00007 0.00001 0.00007 -0.00138 D89 -3.11187 -0.00000 0.00108 -0.00008 0.00099 -3.11088 D90 0.03010 -0.00000 0.00106 -0.00006 0.00100 0.03111 D91 0.02933 -0.00000 0.00113 -0.00005 0.00108 0.03042 D92 -3.11188 -0.00000 0.00111 -0.00002 0.00110 -3.11079 D93 -3.14144 -0.00000 0.00001 -0.00003 -0.00001 -3.14145 D94 0.00167 0.00000 -0.00001 0.00000 -0.00001 0.00167 D95 0.00016 -0.00000 0.00002 -0.00004 -0.00002 0.00013 D96 -3.13992 -0.00000 -0.00001 -0.00001 -0.00002 -3.13994 D97 3.14085 0.00000 -0.00002 0.00004 0.00002 3.14086 D98 -0.00228 0.00000 -0.00000 0.00001 0.00001 -0.00227 D99 -0.00215 -0.00000 -0.00001 0.00001 0.00000 -0.00214 D100 3.13791 -0.00000 0.00002 -0.00002 0.00000 3.13791 D101 -3.14042 -0.00000 0.00006 -0.00001 0.00005 -3.14036 D102 0.00326 -0.00000 0.00012 0.00002 0.00014 0.00340 D103 0.00080 -0.00000 0.00008 -0.00004 0.00004 0.00084 D104 -3.13871 -0.00000 0.00013 -0.00001 0.00013 -3.13858 D105 3.14073 0.00000 -0.00004 -0.00002 -0.00006 3.14067 D106 0.00026 0.00000 -0.00002 -0.00001 -0.00003 0.00022 D107 -0.00050 0.00000 -0.00005 0.00001 -0.00004 -0.00054 D108 -3.14097 0.00000 -0.00004 0.00002 -0.00002 -3.14099 D109 -0.00055 0.00000 -0.00005 0.00004 -0.00001 -0.00056 D110 -3.14114 0.00000 -0.00001 0.00003 0.00002 -3.14112 D111 3.13899 0.00000 -0.00011 0.00001 -0.00010 3.13890 D112 -0.00160 0.00000 -0.00007 0.00000 -0.00006 -0.00166 D113 -0.00005 -0.00000 0.00000 0.00001 0.00001 -0.00004 D114 -3.14116 -0.00000 0.00001 0.00002 0.00003 -3.14113 D115 3.14041 0.00000 -0.00001 0.00000 -0.00001 3.14040 D116 -0.00070 0.00000 -0.00000 0.00001 0.00001 -0.00069 D117 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D118 -3.14143 0.00000 0.00002 -0.00002 -0.00000 -3.14143 D119 3.14058 0.00000 -0.00004 -0.00001 -0.00005 3.14053 D120 -0.00084 0.00000 -0.00002 -0.00001 -0.00003 -0.00087 D121 0.00031 -0.00000 0.00002 -0.00001 0.00002 0.00033 D122 -3.14145 -0.00000 0.00001 -0.00001 -0.00000 -3.14145 D123 3.14142 -0.00000 0.00002 -0.00002 0.00000 3.14142 D124 -0.00034 -0.00000 -0.00000 -0.00002 -0.00002 -0.00036 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.004714 0.000006 NO RMS Displacement 0.000773 0.000004 NO Predicted change in Energy=-1.639133D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751778 -1.716559 2.563431 2 9 0 -3.569271 -1.140654 1.733006 3 9 0 -7.010760 -1.112055 -1.436723 4 8 0 -0.873295 0.287630 -1.259462 5 7 0 -2.128973 2.041136 0.727943 6 7 0 1.549793 -1.018028 0.230870 7 7 0 -1.821282 2.741997 -0.385865 8 7 0 -3.481835 3.762946 0.746376 9 7 0 8.658507 0.935979 -1.669636 10 6 0 -1.561087 -0.210800 -0.139026 11 6 0 -0.887123 -1.563072 0.257549 12 6 0 -1.437218 0.801898 1.024221 13 6 0 -3.038196 -0.458282 -0.476001 14 6 0 -0.806236 -2.516087 -0.938179 15 6 0 0.478151 -1.384173 0.867336 16 6 0 -3.969082 -0.906644 0.462754 17 6 0 -3.519407 -0.244403 -1.770032 18 6 0 2.651954 -0.969621 1.055883 19 6 0 -5.304396 -1.133717 0.172073 20 6 0 -4.851199 -0.458277 -2.113149 21 6 0 -3.119881 2.661573 1.386867 22 6 0 2.404472 -1.318051 2.361516 23 6 0 -5.722683 -0.899905 -1.129670 24 6 0 3.948361 -0.565660 0.492041 25 6 0 -2.662885 3.762243 -0.331299 26 6 0 5.115277 -0.531552 1.271642 27 6 0 4.030931 -0.202291 -0.860821 28 6 0 6.326763 -0.146662 0.721882 29 6 0 5.237453 0.184271 -1.422466 30 6 0 6.395326 0.214621 -0.632372 31 6 0 7.642679 0.612151 -1.204070 32 1 0 -1.527628 -2.011529 1.022906 33 1 0 -0.379070 1.026375 1.180797 34 1 0 -1.858620 0.402914 1.946676 35 1 0 -0.152713 -2.104318 -1.708623 36 1 0 -1.797823 -2.680181 -1.367614 37 1 0 -0.405604 -3.481984 -0.619710 38 1 0 -1.071673 1.242904 -1.317250 39 1 0 -2.815586 0.092626 -2.522568 40 1 0 -5.989406 -1.480317 0.936588 41 1 0 -5.211108 -0.288771 -3.121681 42 1 0 -3.533392 2.286349 2.312655 43 1 0 3.087770 -1.362968 3.197447 44 1 0 -2.676743 4.527610 -1.095268 45 1 0 5.084338 -0.809435 2.319853 46 1 0 3.130978 -0.227337 -1.464641 47 1 0 7.221946 -0.124601 1.334093 48 1 0 5.289296 0.463529 -2.469501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437650 0.000000 3 F 8.753494 4.678873 0.000000 4 O 4.612174 4.273540 6.297540 0.000000 5 N 5.078190 3.634336 6.201632 2.932795 0.000000 6 N 2.562346 5.336316 8.721971 3.130047 4.810290 7 N 5.932766 4.756055 6.548947 2.772322 1.351461 8 N 7.158921 5.002637 6.401942 4.785988 2.189796 9 N 9.352603 12.861141 15.804260 9.562629 11.105831 10 C 3.862633 2.898610 5.674083 1.406011 2.478981 11 C 2.833134 3.090199 6.369686 2.393034 3.841064 12 C 3.674710 2.970107 6.386223 2.407839 1.449833 13 C 5.018497 2.372211 4.139043 2.420122 2.919462 14 C 3.915089 4.081839 6.380907 2.822862 5.029302 15 C 1.749884 4.146120 7.840059 3.024004 4.306886 16 C 5.230232 1.352091 3.591937 3.738478 3.485074 17 C 6.260125 3.616217 3.612957 2.746934 3.660174 18 C 2.537969 6.260303 9.980051 4.401010 5.659458 19 C 6.537242 2.333928 2.345288 4.868693 4.524599 20 C 7.405878 4.111191 2.355564 4.136288 4.661479 21 C 5.961719 3.844307 6.111618 4.205450 1.342022 22 C 1.712010 6.009335 10.154588 5.141348 5.874081 23 C 7.498304 3.590273 1.341056 4.994362 5.001520 24 C 3.979116 7.641034 11.140961 5.200407 6.617025 25 C 7.075073 5.396414 6.624557 4.017095 2.090278 26 C 4.702455 8.718098 12.438368 6.552903 7.706716 27 C 4.977083 8.085266 11.094065 4.944732 6.745483 28 C 6.077527 9.997094 13.545519 7.480319 8.734184 29 C 6.294586 9.448324 12.316630 6.113796 7.895342 30 C 6.766997 10.330778 13.495562 7.295987 8.823280 31 C 8.191549 11.722055 14.756364 8.522335 10.062795 32 H 2.766933 2.330444 6.076476 3.305069 4.107640 33 H 3.273253 3.895938 7.443360 2.597088 2.072915 34 H 3.418586 2.313997 6.347209 3.356110 2.059654 35 H 4.383938 4.944323 6.934791 2.538189 5.198774 36 H 4.783529 3.888704 5.444126 3.110362 5.176084 37 H 3.819508 4.585400 7.064854 3.852013 5.940625 38 H 5.209902 4.606887 6.390059 0.977364 2.436775 39 H 6.470442 4.494323 4.497755 2.325071 3.851487 40 H 6.938731 2.570352 2.609864 5.841478 5.229447 41 H 8.361524 5.195125 2.599159 4.755703 5.454138 42 H 5.869314 3.475863 6.139957 4.881702 2.131628 43 H 2.446194 6.819839 11.113902 6.186967 6.700805 44 H 8.008152 6.397262 7.120823 4.610511 3.131566 45 H 4.433203 8.679807 12.668656 7.036224 7.917815 46 H 4.909556 7.480136 10.180292 4.042461 6.133553 47 H 6.775595 10.846283 14.533493 8.510546 9.617563 48 H 7.118445 9.935224 12.443491 6.282728 8.230626 6 7 8 9 10 6 N 0.000000 7 N 5.087466 0.000000 8 N 6.959939 2.254271 0.000000 9 N 7.613401 10.711478 12.697116 0.000000 10 C 3.235122 2.974499 4.501540 10.397017 0.000000 11 C 2.497268 4.451994 5.944573 10.053774 1.562094 12 C 3.586610 2.428957 3.609081 10.449809 1.547270 13 C 4.675749 3.425024 4.416988 11.839831 1.535139 14 C 3.026835 5.383570 7.030136 10.101147 2.553976 15 C 1.299065 4.887043 6.495302 8.873419 2.558917 16 C 5.524868 4.318077 4.703501 12.938252 2.577748 17 C 5.504443 3.703800 4.732078 12.235399 2.548789 18 C 1.377588 5.988705 7.753474 6.865745 4.444472 19 C 6.855418 5.240662 5.256316 14.235105 3.867935 20 C 6.839624 4.733462 5.279277 13.588702 3.844899 21 C 6.056538 2.198955 1.324485 12.290253 3.606760 22 C 2.315198 6.472178 7.941903 7.774561 4.817092 23 C 7.399591 5.388658 5.503011 14.507952 4.333028 24 C 2.454786 6.708211 8.602867 5.395670 5.556814 25 C 6.396380 1.323697 1.353537 11.745332 4.127468 26 C 3.746003 7.847248 9.624393 4.833140 6.831302 27 C 2.830770 6.568319 8.645683 4.833664 5.638414 28 C 4.880554 8.715624 10.559083 3.511197 7.934951 29 C 4.216382 7.579067 9.671441 3.511377 6.929895 30 C 5.073834 8.600061 10.585360 2.591962 7.983036 31 C 6.468369 9.735105 11.725466 1.163410 9.301659 32 H 3.329397 4.966576 6.102454 10.940518 2.143322 33 H 2.966894 2.734550 4.159891 9.476863 2.160949 34 H 4.071898 3.303551 3.919868 11.134264 2.194384 35 H 2.800034 5.293448 7.178778 9.321080 2.834178 36 H 4.065026 5.510390 6.987040 11.068093 2.768269 37 H 3.258549 6.387235 7.988641 10.137991 3.502405 38 H 3.792173 1.917466 4.051919 9.741396 1.934164 39 H 5.279348 3.545887 4.959953 11.536618 2.710555 40 H 7.586256 6.078658 5.815144 15.072898 4.730606 41 H 7.581636 5.306709 5.862479 13.999096 4.714336 42 H 6.410266 3.228149 2.153191 12.896688 4.017024 43 H 3.359306 7.334144 8.685762 7.746404 5.837073 44 H 7.097631 2.103207 2.150474 11.904521 4.961010 45 H 4.111006 8.223210 9.836759 5.633576 7.110986 46 H 2.449509 5.874145 8.033694 5.652337 4.875756 47 H 5.847104 9.641349 11.403042 3.494414 8.906131 48 H 4.844677 7.751986 9.907611 3.494936 7.267295 11 12 13 14 15 11 C 0.000000 12 C 2.546267 0.000000 13 C 2.527008 2.530188 0.000000 14 C 1.531191 3.906172 3.070800 0.000000 15 C 1.505928 2.910697 3.876406 2.488124 0.000000 16 C 3.157765 3.105592 1.396009 3.815300 4.491058 17 C 3.574757 3.638421 1.397077 3.635082 4.922931 18 C 3.676220 4.456524 5.914891 4.280995 2.220996 19 C 4.438913 4.407701 2.451913 4.834982 5.829577 20 C 4.749176 4.804832 2.442793 4.687949 6.175965 21 C 4.910009 2.534020 3.634617 6.129189 5.439100 22 C 3.914245 4.587060 6.197850 4.757303 2.438783 23 C 5.074131 5.089263 2.797997 5.178819 6.532449 24 C 4.942846 5.581925 7.054120 5.334406 3.585131 25 C 5.644382 3.478985 4.239649 6.575171 6.147229 26 C 6.174239 6.691374 8.338989 6.624651 4.732163 27 C 5.223957 5.870471 7.084220 5.362632 4.123787 28 C 7.366273 7.827552 9.446400 7.697380 5.979871 29 C 6.586812 7.135753 8.354342 6.637217 5.509462 30 C 7.548921 8.027324 9.458783 7.707968 6.310168 31 C 8.923310 9.351246 10.759042 9.013365 7.720524 32 H 1.094135 2.814879 2.634599 2.149613 2.107350 33 H 2.795665 1.092970 3.467007 4.149888 2.577563 34 H 2.768042 1.089812 2.828854 4.236799 3.133553 35 H 2.167519 4.191001 3.543276 1.090977 2.748120 36 H 2.172202 4.239786 2.696356 1.092971 3.443064 37 H 2.164178 4.703018 4.011729 1.093108 2.719032 38 H 3.222972 2.410518 2.732937 3.787369 3.751786 39 H 3.766876 3.870747 2.131078 3.654197 4.951877 40 H 5.147935 5.092996 3.427770 5.608282 6.468642 41 H 5.633816 5.711420 3.427813 5.397362 7.034190 42 H 5.103356 2.873604 3.943960 6.408486 5.626203 43 H 4.948012 5.466724 7.200010 5.796238 3.498569 44 H 6.490706 4.462016 5.037187 7.289523 6.982432 45 H 6.362344 6.841473 8.597422 6.944516 4.863856 46 H 4.571134 5.303034 6.252155 4.584451 3.716702 47 H 8.305730 8.714100 10.423929 8.679524 6.876275 48 H 7.049260 7.587264 8.612253 6.955471 6.139674 16 17 18 19 20 16 C 0.000000 17 C 2.371941 0.000000 18 C 6.647849 6.826231 0.000000 19 C 1.385323 2.783673 8.006969 0.000000 20 C 2.759428 1.391813 8.160977 2.425664 0.000000 21 C 3.782500 4.309330 6.827093 4.544453 4.998104 22 C 6.663089 7.301695 1.373800 8.015877 8.567766 23 C 2.368750 2.386247 8.655406 1.387144 1.386272 24 C 7.924836 7.809464 1.470297 9.275698 9.177734 25 C 4.912757 4.342441 7.249988 5.585820 5.077056 26 C 9.128010 9.159257 2.511258 10.494819 10.525817 27 C 8.139298 7.605001 2.482766 9.438366 8.973633 28 C 10.327108 10.157079 3.780614 11.685907 11.536089 29 C 9.460679 8.774233 3.762777 10.742915 10.132661 30 C 10.482246 9.990340 4.273812 11.804602 11.363530 31 C 11.828696 11.209200 5.702344 13.136536 12.572559 32 H 2.737743 3.858810 4.307617 3.969690 4.826339 33 H 4.140090 4.492659 3.631351 5.471961 5.749280 34 H 2.893271 4.122032 4.798192 4.169390 5.116576 35 H 4.551261 3.846776 4.098316 5.569463 4.994884 36 H 3.348140 3.009785 5.347885 4.130162 3.849127 37 H 4.527967 4.636910 4.297469 5.489940 5.580007 38 H 4.022929 2.899741 4.938869 5.077633 4.220461 39 H 3.352797 1.084096 6.620247 3.867711 2.148218 40 H 2.152981 3.867063 8.657260 1.083445 3.411888 41 H 3.843510 2.165820 8.929913 3.401684 1.084160 42 H 3.715799 4.803461 7.102065 4.406290 5.371902 43 H 7.581949 8.341572 2.220575 8.923783 9.594172 44 H 5.799026 4.892596 7.952485 6.368779 5.533843 45 H 9.242440 9.543105 2.745864 10.613384 10.885298 46 H 7.388313 6.657415 2.670860 8.640364 8.011807 47 H 11.252108 11.181530 4.655780 12.620533 12.560082 48 H 9.807806 8.864743 4.630100 11.034284 10.188540 21 22 23 24 25 21 C 0.000000 22 C 6.877923 0.000000 23 C 5.078550 8.855161 0.000000 24 C 7.821495 2.538626 9.811766 0.000000 25 C 2.091032 7.664120 5.633417 7.944633 0.000000 26 C 8.833297 3.025701 11.106906 1.403792 9.028061 27 C 8.024208 3.778061 9.782225 1.403243 7.797761 28 C 9.877625 4.409639 12.214122 2.425940 9.859132 29 C 9.158297 4.959967 11.017520 2.426828 8.741159 30 C 10.030157 5.219134 12.179311 2.803708 9.732802 31 C 11.258143 6.624039 13.450827 4.232259 10.811542 32 H 4.950315 4.211200 4.844355 5.688480 6.038138 33 H 3.198184 3.826034 6.132130 4.662147 3.871332 34 H 2.646830 4.616034 5.108055 6.064250 4.137765 35 H 6.410917 4.870673 5.728033 4.901959 6.527980 36 H 6.153806 5.781098 4.316309 6.399074 6.582332 37 H 7.009775 4.633233 5.932834 5.357046 7.593241 38 H 3.676959 5.672336 5.124326 5.634286 3.138650 39 H 4.687832 7.286515 3.372907 7.434526 4.276806 40 H 5.058871 8.515512 2.162739 9.989666 6.337012 41 H 5.779685 9.440441 2.145531 9.850458 5.539890 42 H 1.081143 6.946389 5.176371 8.211286 3.150641 43 H 7.616434 1.080599 9.826620 2.948820 8.472890 44 H 3.136791 8.481737 6.223895 8.506054 1.081493 45 H 8.956985 2.728023 11.344563 2.165818 9.378076 46 H 7.453196 4.044372 8.885486 2.147366 7.125310 47 H 10.710692 5.068331 13.199798 3.408804 10.751324 48 H 9.508797 5.902115 11.176663 3.409996 8.870772 26 27 28 29 30 26 C 0.000000 27 C 2.414874 0.000000 28 C 1.384946 2.789066 0.000000 29 C 2.790259 1.385847 2.427827 0.000000 30 C 2.412585 2.411715 1.403292 1.402084 0.000000 31 C 3.718194 3.718314 2.452901 2.452731 1.428552 32 H 6.810315 6.141608 8.078354 7.521150 8.394575 33 H 5.711675 5.012576 6.823108 6.247515 7.059671 34 H 7.068531 6.552490 8.294736 7.858319 8.649541 35 H 6.253582 4.673260 7.191897 5.862885 7.029410 36 H 7.705403 6.353830 8.763196 7.596263 8.720559 37 H 6.539295 5.522442 7.632103 6.777163 7.740652 38 H 6.937535 5.322920 7.799090 6.398191 7.568520 39 H 8.813864 7.051466 9.703930 8.128349 9.403649 40 H 11.150175 10.260175 12.390027 11.592168 12.598255 41 H 11.224725 9.514949 12.162057 10.596392 11.881050 42 H 9.155531 8.572237 10.279726 9.762048 10.561471 43 H 2.917321 4.325074 4.254280 5.325288 5.300587 44 H 9.587124 8.210957 10.306016 9.033612 10.055773 45 H 1.084861 3.405139 2.129882 3.875029 3.388659 46 H 3.393705 1.084039 3.873039 2.146727 3.397641 47 H 2.146524 3.873792 1.084731 3.410606 2.159944 48 H 3.875128 2.148174 3.410806 1.084875 2.158773 31 32 33 34 35 31 C 0.000000 32 H 9.794777 0.000000 33 H 8.378999 3.251611 0.000000 34 H 10.012276 2.606231 1.778861 0.000000 35 H 8.270545 3.059453 4.266290 4.749478 0.000000 36 H 9.999464 2.496935 4.716547 4.526995 1.776033 37 H 9.048662 2.473735 4.854671 4.877501 1.774161 38 H 8.737882 4.034297 2.601311 3.460936 3.493072 39 H 10.553845 4.319338 4.530277 4.581070 3.546824 40 H 13.956883 4.494118 6.149717 4.650831 6.438440 41 H 13.027230 5.806334 6.602236 6.116031 5.557005 42 H 11.835322 4.915108 3.580278 2.546788 6.846724 43 H 6.634881 5.143070 4.668492 5.399032 5.926201 44 H 11.037804 6.969036 4.766384 5.189978 7.122458 45 H 4.580835 6.844355 5.875072 7.057884 6.732908 46 H 4.596530 5.574391 4.570620 6.077037 3.790147 47 H 2.676208 8.956137 7.689193 9.116480 8.219672 48 H 2.676157 8.049427 6.765489 8.402321 6.065331 36 37 38 39 40 36 H 0.000000 37 H 1.772152 0.000000 38 H 3.990041 4.822320 0.000000 39 H 3.171469 4.712400 2.411880 0.000000 40 H 4.931368 6.132502 6.056387 4.951066 0.000000 41 H 4.521737 6.288826 4.768325 2.498585 4.300591 42 H 6.420513 7.187175 4.508331 5.357896 4.702482 43 H 6.814973 5.591474 6.668885 8.347871 9.355233 44 H 7.266287 8.338934 3.662625 4.661068 7.155234 45 H 8.028776 6.776652 7.438890 9.309756 11.179952 46 H 5.506264 4.879964 4.454840 6.048405 9.514056 47 H 9.756354 8.559725 8.813842 10.755142 13.286678 48 H 7.830985 7.170822 6.511300 8.113538 11.941068 41 42 43 44 45 41 H 0.000000 42 H 6.243235 0.000000 43 H 10.486022 7.611844 0.000000 44 H 5.807485 4.167858 9.292789 0.000000 45 H 11.656654 9.156921 2.250079 10.019056 0.000000 46 H 8.505289 8.062283 4.798603 7.515023 4.298470 47 H 13.208395 11.065603 4.700750 11.203968 2.451548 48 H 10.547501 10.199584 6.348001 9.047820 4.959875 46 47 48 46 H 0.000000 47 H 4.957771 0.000000 48 H 2.478987 4.306781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740469 0.0623288 0.0594979 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3408675768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000013 0.000022 -0.000009 Rot= 1.000000 0.000017 0.000001 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 363 228. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2885 1266. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957061 A.U. after 6 cycles NFock= 6 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 0.000019094 -0.000002803 0.000008190 2 9 0.000002972 -0.000001715 -0.000003256 3 9 -0.000010345 0.000000887 -0.000004638 4 8 -0.000003731 0.000006404 0.000004851 5 7 -0.000008267 0.000011515 -0.000003591 6 7 -0.000011855 -0.000009566 -0.000003666 7 7 -0.000010148 0.000005300 0.000016224 8 7 -0.000004625 0.000011980 0.000008061 9 7 0.000002525 0.000002706 0.000000513 10 6 -0.000007846 -0.000005617 0.000000846 11 6 0.000003523 0.000000493 -0.000008901 12 6 -0.000000286 -0.000012919 -0.000001639 13 6 0.000006753 0.000001603 0.000020565 14 6 -0.000002690 0.000017115 0.000006747 15 6 -0.000004643 0.000005306 -0.000017093 16 6 0.000019437 0.000003947 -0.000007579 17 6 0.000002068 0.000002880 0.000001814 18 6 0.000024294 0.000004009 0.000007219 19 6 -0.000021340 -0.000001325 -0.000016122 20 6 0.000003846 0.000005283 -0.000006108 21 6 0.000010873 -0.000015619 0.000005870 22 6 -0.000013681 -0.000002661 -0.000013594 23 6 0.000012365 -0.000002856 0.000022344 24 6 -0.000011941 -0.000004530 -0.000004042 25 6 0.000009517 -0.000006321 -0.000013043 26 6 -0.000015774 -0.000003092 -0.000007587 27 6 -0.000000244 -0.000004542 0.000022817 28 6 0.000006328 0.000004773 -0.000014699 29 6 0.000007785 0.000006172 -0.000009086 30 6 -0.000001833 -0.000002059 0.000010060 31 6 0.000001647 0.000003316 -0.000005838 32 1 -0.000002501 -0.000008892 -0.000003623 33 1 -0.000000999 0.000000223 0.000003397 34 1 0.000000928 -0.000003687 0.000004263 35 1 -0.000001293 -0.000001591 -0.000003388 36 1 -0.000002540 -0.000000548 -0.000004691 37 1 0.000003502 -0.000001691 -0.000005336 38 1 0.000003274 -0.000000455 0.000000126 39 1 -0.000005062 0.000002322 -0.000003901 40 1 0.000003765 -0.000000579 -0.000000142 41 1 0.000002200 0.000003795 0.000002540 42 1 0.000000602 -0.000007053 0.000003926 43 1 -0.000003532 -0.000006259 0.000001938 44 1 -0.000002192 0.000003547 0.000007431 45 1 0.000004398 -0.000000158 0.000002263 46 1 -0.000001847 0.000002401 -0.000002584 47 1 -0.000002647 -0.000001762 -0.000002108 48 1 0.000000164 0.000002322 0.000004252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024294 RMS 0.000007991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019298 RMS 0.000004260 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.18D-08 DEPred=-1.64D-08 R= 7.20D-01 Trust test= 7.20D-01 RLast= 2.75D-03 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00006 0.00171 0.00232 0.00340 0.00468 Eigenvalues --- 0.00707 0.00959 0.01290 0.01386 0.01481 Eigenvalues --- 0.01756 0.01787 0.01809 0.02044 0.02062 Eigenvalues --- 0.02082 0.02127 0.02130 0.02158 0.02170 Eigenvalues --- 0.02172 0.02178 0.02193 0.02203 0.02207 Eigenvalues --- 0.02228 0.02235 0.02261 0.02268 0.02281 Eigenvalues --- 0.02450 0.02454 0.02506 0.02868 0.03801 Eigenvalues --- 0.04215 0.04840 0.04918 0.05030 0.05392 Eigenvalues --- 0.05594 0.05664 0.05688 0.05887 0.06106 Eigenvalues --- 0.06704 0.07990 0.08838 0.09394 0.12695 Eigenvalues --- 0.15002 0.15343 0.15834 0.15997 0.16000 Eigenvalues --- 0.16002 0.16002 0.16003 0.16007 0.16018 Eigenvalues --- 0.16077 0.16109 0.16159 0.16593 0.17159 Eigenvalues --- 0.17734 0.18750 0.19916 0.21063 0.22032 Eigenvalues --- 0.22481 0.22796 0.23436 0.23772 0.24008 Eigenvalues --- 0.24239 0.24466 0.24810 0.24947 0.25006 Eigenvalues --- 0.25039 0.25583 0.25829 0.26169 0.26402 Eigenvalues --- 0.27268 0.28062 0.29229 0.30118 0.31292 Eigenvalues --- 0.31821 0.32994 0.33436 0.34197 0.34446 Eigenvalues --- 0.34473 0.34489 0.34620 0.34841 0.35194 Eigenvalues --- 0.35400 0.35410 0.35422 0.35480 0.35496 Eigenvalues --- 0.35557 0.35625 0.35874 0.36027 0.36745 Eigenvalues --- 0.37210 0.40691 0.41242 0.41679 0.42306 Eigenvalues --- 0.42779 0.43054 0.44444 0.45418 0.46367 Eigenvalues --- 0.46594 0.46797 0.47375 0.47512 0.47543 Eigenvalues --- 0.48034 0.48177 0.49434 0.51819 0.52574 Eigenvalues --- 0.53150 0.54231 0.56350 0.57061 0.61434 Eigenvalues --- 0.64115 0.66663 1.26131 Eigenvalue 1 is 6.14D-05 Eigenvector: D92 D91 D90 D89 D63 1 -0.50480 -0.50262 -0.47018 -0.46799 -0.06863 D65 D67 D102 D104 D86 1 -0.06800 -0.06520 -0.06444 -0.06227 -0.05995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.37092408D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.25221 1.56880 -2.00000 -0.55045 -0.27056 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02486480 RMS(Int)= 0.00028984 Iteration 2 RMS(Cart)= 0.00048498 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30680 0.00001 -0.00021 0.00010 -0.00010 3.30670 R2 3.23523 -0.00001 0.00006 -0.00017 -0.00011 3.23512 R3 2.55508 -0.00000 -0.00000 -0.00003 -0.00003 2.55505 R4 2.53423 0.00001 -0.00015 0.00010 -0.00005 2.53418 R5 2.65698 -0.00000 -0.00000 0.00001 0.00001 2.65698 R6 1.84695 -0.00000 -0.00003 0.00002 -0.00001 1.84694 R7 2.55389 -0.00000 0.00004 -0.00005 -0.00001 2.55388 R8 2.73979 0.00001 -0.00021 0.00014 -0.00007 2.73972 R9 2.53605 -0.00001 0.00011 -0.00008 0.00003 2.53608 R10 2.45488 -0.00001 0.00002 0.00000 0.00002 2.45490 R11 2.60326 0.00001 -0.00003 0.00012 0.00009 2.60336 R12 2.50142 -0.00001 0.00008 -0.00005 0.00003 2.50145 R13 2.50291 0.00001 -0.00011 0.00009 -0.00002 2.50290 R14 2.55781 0.00001 -0.00007 0.00006 -0.00001 2.55781 R15 2.19853 0.00000 0.00001 0.00001 0.00002 2.19855 R16 2.95193 -0.00000 0.00016 -0.00010 0.00007 2.95200 R17 2.92392 -0.00001 0.00004 -0.00001 0.00003 2.92395 R18 2.90099 -0.00002 0.00008 -0.00011 -0.00003 2.90096 R19 2.89353 -0.00001 0.00003 -0.00007 -0.00003 2.89350 R20 2.84579 -0.00000 0.00006 -0.00003 0.00003 2.84582 R21 2.06762 0.00000 -0.00002 0.00001 -0.00001 2.06760 R22 2.06541 -0.00000 -0.00001 0.00000 -0.00001 2.06541 R23 2.05945 0.00000 -0.00004 0.00002 -0.00002 2.05943 R24 2.63807 -0.00002 0.00012 -0.00009 0.00003 2.63810 R25 2.64009 0.00000 -0.00005 0.00003 -0.00002 2.64007 R26 2.06165 -0.00000 -0.00001 0.00000 -0.00001 2.06164 R27 2.06542 0.00000 -0.00005 0.00002 -0.00002 2.06539 R28 2.06567 0.00000 -0.00004 0.00002 -0.00002 2.06566 R29 2.61788 0.00001 -0.00016 0.00009 -0.00007 2.61781 R30 2.63014 -0.00000 0.00005 -0.00002 0.00003 2.63017 R31 2.04864 -0.00000 0.00001 -0.00001 0.00000 2.04865 R32 2.59611 -0.00000 0.00008 -0.00005 0.00004 2.59614 R33 2.77846 -0.00001 0.00026 -0.00012 0.00015 2.77860 R34 2.62132 -0.00001 0.00017 -0.00010 0.00008 2.62140 R35 2.04742 -0.00000 0.00002 -0.00001 0.00001 2.04742 R36 2.61968 0.00001 -0.00007 0.00005 -0.00002 2.61965 R37 2.04877 -0.00000 0.00003 -0.00002 0.00001 2.04877 R38 2.04306 0.00000 -0.00002 0.00000 -0.00001 2.04305 R39 2.04204 0.00000 -0.00010 0.00001 -0.00009 2.04195 R40 2.65278 -0.00001 0.00014 -0.00003 0.00011 2.65290 R41 2.65174 -0.00001 0.00013 -0.00006 0.00007 2.65181 R42 2.04373 0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61717 0.00001 -0.00011 0.00006 -0.00005 2.61712 R44 2.05009 0.00000 -0.00004 0.00003 -0.00001 2.05008 R45 2.61887 0.00001 -0.00006 0.00005 -0.00001 2.61886 R46 2.04854 0.00000 -0.00009 -0.00000 -0.00009 2.04845 R47 2.65184 -0.00001 0.00010 -0.00005 0.00005 2.65189 R48 2.04985 -0.00000 0.00001 -0.00002 -0.00001 2.04983 R49 2.64956 -0.00000 -0.00005 -0.00000 -0.00005 2.64950 R50 2.05012 -0.00000 0.00003 -0.00004 -0.00001 2.05011 R51 2.69957 0.00001 -0.00009 0.00002 -0.00007 2.69950 A1 1.56322 0.00000 -0.00001 0.00001 -0.00000 1.56322 A2 1.86953 0.00001 -0.00020 0.00007 -0.00012 1.86941 A3 2.09793 0.00000 0.00005 0.00007 0.00012 2.09805 A4 1.91028 0.00000 -0.00000 0.00001 0.00001 1.91029 A5 2.27460 -0.00000 -0.00007 -0.00006 -0.00013 2.27447 A6 1.95680 0.00000 0.00007 -0.00003 0.00003 1.95683 A7 1.79362 0.00001 -0.00009 0.00004 -0.00004 1.79357 A8 1.79183 -0.00000 0.00000 -0.00005 -0.00004 1.79179 A9 1.87354 -0.00000 -0.00010 0.00001 -0.00009 1.87345 A10 1.90490 -0.00000 -0.00025 0.00017 -0.00008 1.90482 A11 1.93148 0.00000 0.00004 0.00008 0.00012 1.93160 A12 1.91898 0.00001 0.00008 -0.00005 0.00003 1.91900 A13 1.90849 -0.00000 0.00007 -0.00005 0.00002 1.90851 A14 1.92578 -0.00001 0.00015 -0.00015 -0.00000 1.92578 A15 1.94264 -0.00000 0.00002 0.00005 0.00007 1.94272 A16 1.97264 -0.00000 -0.00002 0.00002 0.00001 1.97264 A17 1.85442 0.00000 -0.00012 -0.00000 -0.00012 1.85430 A18 1.92011 0.00000 0.00003 0.00006 0.00009 1.92020 A19 1.89872 -0.00000 0.00016 -0.00014 0.00002 1.89874 A20 1.87147 0.00000 -0.00007 -0.00001 -0.00008 1.87139 A21 1.94723 -0.00001 -0.00016 0.00012 -0.00004 1.94719 A22 1.89194 -0.00000 0.00009 -0.00004 0.00005 1.89199 A23 1.87696 0.00000 -0.00001 -0.00007 -0.00008 1.87688 A24 1.89614 0.00000 -0.00022 0.00015 -0.00007 1.89607 A25 1.94527 0.00000 0.00021 -0.00009 0.00012 1.94539 A26 1.90529 -0.00000 0.00010 -0.00008 0.00002 1.90531 A27 2.14812 -0.00000 -0.00008 -0.00004 -0.00012 2.14800 A28 2.10605 0.00000 0.00004 0.00006 0.00010 2.10615 A29 2.02901 0.00000 0.00004 -0.00002 0.00002 2.02903 A30 1.92646 0.00000 -0.00003 0.00014 0.00011 1.92657 A31 1.93087 0.00000 -0.00011 0.00003 -0.00008 1.93079 A32 1.91965 0.00000 -0.00005 0.00000 -0.00004 1.91960 A33 1.89933 -0.00000 0.00003 -0.00005 -0.00002 1.89932 A34 1.89621 -0.00000 0.00011 -0.00009 0.00001 1.89623 A35 1.89053 -0.00000 0.00005 -0.00004 0.00001 1.89055 A36 1.98169 -0.00000 0.00004 -0.00003 0.00001 1.98169 A37 2.10793 0.00000 -0.00001 -0.00011 -0.00012 2.10781 A38 2.19319 0.00000 -0.00001 0.00014 0.00013 2.19332 A39 2.08307 -0.00001 -0.00001 -0.00005 -0.00005 2.08302 A40 2.04180 0.00000 0.00006 0.00000 0.00006 2.04186 A41 2.15831 0.00000 -0.00005 0.00005 -0.00001 2.15830 A42 2.13460 -0.00000 -0.00000 -0.00001 -0.00001 2.13459 A43 2.05662 0.00001 -0.00012 0.00015 0.00004 2.05665 A44 2.09194 -0.00001 0.00012 -0.00014 -0.00002 2.09192 A45 1.99998 -0.00000 -0.00013 -0.00002 -0.00015 1.99983 A46 2.07765 -0.00000 0.00005 0.00014 0.00018 2.07784 A47 2.20555 0.00001 0.00008 -0.00012 -0.00003 2.20552 A48 2.04873 -0.00000 0.00004 -0.00004 0.00000 2.04873 A49 2.11041 -0.00000 0.00016 -0.00007 0.00009 2.11050 A50 2.12405 0.00000 -0.00020 0.00011 -0.00009 2.12396 A51 2.06644 0.00000 -0.00001 0.00000 -0.00000 2.06644 A52 2.12111 -0.00000 0.00005 -0.00005 0.00000 2.12112 A53 2.09563 0.00000 -0.00005 0.00005 -0.00000 2.09563 A54 1.92707 -0.00000 0.00001 0.00001 0.00002 1.92709 A55 2.14408 -0.00000 0.00001 -0.00007 -0.00006 2.14402 A56 2.21201 0.00000 -0.00002 0.00006 0.00004 2.21205 A57 1.92306 0.00001 0.00004 0.00007 0.00011 1.92317 A58 2.10541 -0.00001 -0.00036 -0.00011 -0.00047 2.10494 A59 2.25471 0.00000 0.00032 0.00004 0.00035 2.25505 A60 2.06899 0.00000 -0.00007 0.00004 -0.00003 2.06895 A61 2.08493 -0.00000 0.00009 -0.00006 0.00004 2.08496 A62 2.12927 -0.00000 -0.00002 0.00002 -0.00000 2.12927 A63 2.12545 0.00001 0.00017 -0.00008 0.00009 2.12554 A64 2.08604 -0.00000 -0.00003 0.00015 0.00012 2.08617 A65 2.07169 -0.00001 -0.00014 -0.00007 -0.00021 2.07148 A66 2.00194 -0.00001 0.00007 -0.00002 0.00005 2.00199 A67 2.12291 0.00001 -0.00012 0.00006 -0.00006 2.12285 A68 2.15833 0.00000 0.00004 -0.00004 0.00000 2.15834 A69 2.11000 0.00000 0.00006 0.00002 0.00007 2.11007 A70 2.10210 0.00000 0.00036 0.00003 0.00039 2.10249 A71 2.07108 -0.00001 -0.00041 -0.00005 -0.00046 2.07062 A72 2.11085 0.00001 0.00006 0.00009 0.00014 2.11099 A73 2.07394 -0.00000 -0.00003 0.00004 0.00001 2.07395 A74 2.09840 -0.00000 -0.00003 -0.00013 -0.00015 2.09825 A75 2.09136 0.00000 0.00004 0.00003 0.00006 2.09143 A76 2.09846 -0.00000 -0.00001 -0.00006 -0.00007 2.09838 A77 2.09337 -0.00000 -0.00003 0.00003 0.00001 2.09338 A78 2.09050 -0.00000 0.00005 -0.00004 0.00001 2.09051 A79 2.09965 0.00000 -0.00009 0.00001 -0.00009 2.09956 A80 2.09304 -0.00000 0.00004 0.00003 0.00008 2.09311 A81 2.09197 -0.00001 -0.00006 -0.00002 -0.00008 2.09189 A82 2.09499 0.00000 -0.00000 0.00003 0.00002 2.09501 A83 2.09622 0.00000 0.00007 -0.00001 0.00006 2.09628 A84 3.14159 -0.00000 0.00021 -0.00010 0.00011 3.14170 A85 3.14150 0.00000 0.00004 0.00015 0.00019 3.14169 D1 0.00697 0.00000 0.00015 0.00035 0.00049 0.00746 D2 3.12052 0.00000 0.00080 0.00028 0.00109 3.12161 D3 -0.00371 -0.00000 0.00031 -0.00029 0.00002 -0.00368 D4 3.13945 -0.00000 0.00386 0.00038 0.00423 -3.13951 D5 -2.80465 -0.00000 -0.00125 0.00007 -0.00118 -2.80583 D6 -0.72545 0.00000 -0.00135 0.00011 -0.00124 -0.72669 D7 1.39706 -0.00000 -0.00130 0.00008 -0.00122 1.39584 D8 3.11390 -0.00000 -0.00073 0.00045 -0.00028 3.11362 D9 -0.00125 -0.00000 0.00026 -0.00030 -0.00004 -0.00129 D10 -0.98124 0.00000 0.00003 0.00012 0.00014 -0.98109 D11 1.10591 0.00000 -0.00029 0.00035 0.00006 1.10597 D12 -3.11945 -0.00000 -0.00012 0.00019 0.00007 -3.11938 D13 2.12765 0.00000 -0.00120 0.00105 -0.00015 2.12750 D14 -2.06839 0.00000 -0.00151 0.00128 -0.00023 -2.06862 D15 -0.01056 0.00000 -0.00135 0.00112 -0.00022 -0.01078 D16 -0.00372 -0.00000 -0.00030 0.00029 -0.00001 -0.00373 D17 -3.13843 -0.00000 0.00008 -0.00001 0.00007 -3.13836 D18 -3.11534 -0.00000 0.00082 -0.00057 0.00026 -3.11508 D19 0.03314 -0.00000 0.00120 -0.00086 0.00033 0.03347 D20 -0.00814 -0.00000 -0.00056 -0.00030 -0.00086 -0.00900 D21 -3.12008 -0.00000 -0.00126 -0.00023 -0.00149 -3.12157 D22 0.00528 0.00000 0.00082 0.00007 0.00090 0.00617 D23 -3.13658 0.00000 -0.00125 -0.00027 -0.00152 -3.13810 D24 0.00591 0.00000 -0.00015 0.00023 0.00008 0.00598 D25 -3.14026 -0.00000 -0.00014 0.00009 -0.00004 -3.14031 D26 0.00680 0.00000 0.00019 -0.00014 0.00005 0.00685 D27 3.14118 0.00000 -0.00020 0.00017 -0.00003 3.14115 D28 -0.00807 -0.00000 -0.00002 -0.00006 -0.00008 -0.00815 D29 3.13821 0.00000 -0.00003 0.00007 0.00004 3.13825 D30 -0.92412 -0.00000 -0.00015 0.00016 0.00002 -0.92410 D31 1.24698 -0.00000 -0.00010 0.00030 0.00020 1.24717 D32 -2.98848 0.00000 -0.00027 0.00030 0.00003 -2.98845 D33 -2.99426 -0.00000 0.00017 -0.00001 0.00016 -2.99410 D34 -0.82316 -0.00000 0.00021 0.00012 0.00033 -0.82283 D35 1.22457 0.00000 0.00004 0.00012 0.00016 1.22473 D36 1.17205 0.00000 -0.00011 0.00024 0.00013 1.17217 D37 -2.94004 0.00000 -0.00006 0.00037 0.00031 -2.93974 D38 -0.89231 0.00000 -0.00024 0.00037 0.00013 -0.89217 D39 1.15732 -0.00000 0.00086 -0.00020 0.00066 1.15798 D40 -0.92734 0.00000 0.00099 -0.00032 0.00067 -0.92667 D41 -3.02733 -0.00000 0.00087 -0.00026 0.00062 -3.02671 D42 -3.07513 0.00000 0.00063 -0.00011 0.00052 -3.07461 D43 1.12340 0.00000 0.00077 -0.00024 0.00053 1.12393 D44 -0.97659 0.00000 0.00065 -0.00017 0.00048 -0.97612 D45 -0.96864 -0.00000 0.00087 -0.00031 0.00056 -0.96807 D46 -3.05330 0.00000 0.00100 -0.00043 0.00057 -3.05272 D47 1.12990 -0.00000 0.00089 -0.00037 0.00052 1.13042 D48 -3.09931 0.00000 0.00040 -0.00026 0.00014 -3.09916 D49 0.04726 0.00000 0.00029 -0.00024 0.00005 0.04731 D50 1.12361 0.00000 0.00045 -0.00029 0.00016 1.12378 D51 -2.01301 0.00000 0.00034 -0.00027 0.00007 -2.01294 D52 -0.98914 -0.00000 0.00021 -0.00010 0.00012 -0.98902 D53 2.15742 -0.00000 0.00010 -0.00008 0.00002 2.15745 D54 1.12815 -0.00000 0.00103 -0.00046 0.00058 1.12872 D55 -0.97509 -0.00000 0.00108 -0.00051 0.00058 -0.97451 D56 -3.06293 -0.00000 0.00112 -0.00048 0.00064 -3.06230 D57 -1.07228 0.00000 0.00102 -0.00057 0.00045 -1.07182 D58 3.10768 0.00000 0.00107 -0.00062 0.00045 3.10813 D59 1.01983 0.00000 0.00110 -0.00059 0.00051 1.02034 D60 -3.11754 0.00000 0.00100 -0.00051 0.00049 -3.11705 D61 1.06242 -0.00000 0.00105 -0.00056 0.00048 1.06290 D62 -1.02543 -0.00000 0.00108 -0.00054 0.00054 -1.02489 D63 1.92984 -0.00000 -0.00280 -0.00070 -0.00350 1.92633 D64 -1.24339 -0.00000 -0.00206 -0.00078 -0.00284 -1.24623 D65 -2.17000 -0.00000 -0.00276 -0.00057 -0.00334 -2.17334 D66 0.93995 -0.00000 -0.00202 -0.00065 -0.00267 0.93729 D67 -0.10785 -0.00000 -0.00260 -0.00071 -0.00331 -0.11116 D68 3.00211 -0.00000 -0.00185 -0.00079 -0.00264 2.99947 D69 -0.00121 -0.00000 -0.00020 0.00003 -0.00017 -0.00138 D70 3.14143 -0.00000 -0.00010 -0.00003 -0.00012 3.14131 D71 3.13561 -0.00000 -0.00009 0.00001 -0.00008 3.13554 D72 -0.00493 -0.00000 0.00001 -0.00004 -0.00003 -0.00496 D73 3.14118 -0.00000 0.00012 0.00002 0.00014 3.14132 D74 0.00788 0.00000 0.00005 0.00005 0.00010 0.00798 D75 0.00423 0.00000 0.00002 0.00003 0.00005 0.00428 D76 -3.12907 0.00000 -0.00006 0.00007 0.00001 -3.12905 D77 -3.13847 0.00000 0.00006 -0.00002 0.00003 -3.13843 D78 0.00313 0.00000 0.00004 -0.00001 0.00003 0.00317 D79 0.00210 0.00000 -0.00004 0.00003 -0.00001 0.00209 D80 -3.13948 0.00000 -0.00006 0.00005 -0.00001 -3.13950 D81 -0.00084 -0.00000 -0.00001 -0.00001 -0.00003 -0.00086 D82 -3.14099 -0.00000 -0.00004 0.00001 -0.00003 -3.14103 D83 3.13230 -0.00000 0.00006 -0.00005 0.00001 3.13231 D84 -0.00785 -0.00000 0.00003 -0.00003 0.00000 -0.00785 D85 0.00006 0.00000 -0.00070 0.00019 -0.00051 -0.00045 D86 3.13992 -0.00000 -0.00463 -0.00055 -0.00519 3.13473 D87 -3.14124 0.00000 0.00155 0.00056 0.00211 -3.13913 D88 -0.00138 -0.00000 -0.00238 -0.00018 -0.00257 -0.00395 D89 -3.11088 -0.00000 -0.03530 -0.00451 -0.03981 3.13250 D90 0.03111 -0.00000 -0.03530 -0.00456 -0.03986 -0.00875 D91 0.03042 -0.00000 -0.03764 -0.00490 -0.04254 -0.01212 D92 -3.11079 -0.00000 -0.03764 -0.00494 -0.04259 3.12981 D93 -3.14145 0.00000 -0.00002 0.00002 0.00000 -3.14145 D94 0.00167 -0.00000 0.00004 -0.00001 0.00004 0.00170 D95 0.00013 0.00000 -0.00000 0.00001 0.00000 0.00014 D96 -3.13994 -0.00000 0.00006 -0.00002 0.00004 -3.13990 D97 3.14086 -0.00000 0.00005 -0.00003 0.00002 3.14088 D98 -0.00227 -0.00000 -0.00002 -0.00000 -0.00002 -0.00229 D99 -0.00214 -0.00000 0.00007 -0.00005 0.00002 -0.00212 D100 3.13791 -0.00000 0.00001 -0.00002 -0.00001 3.13790 D101 -3.14036 -0.00000 -0.00207 -0.00031 -0.00238 3.14044 D102 0.00340 -0.00000 -0.00481 -0.00069 -0.00550 -0.00210 D103 0.00084 -0.00000 -0.00207 -0.00026 -0.00233 -0.00149 D104 -3.13858 -0.00000 -0.00481 -0.00064 -0.00545 3.13916 D105 3.14067 0.00000 0.00171 0.00029 0.00201 -3.14051 D106 0.00022 -0.00000 0.00119 0.00021 0.00139 0.00162 D107 -0.00054 0.00000 0.00171 0.00024 0.00196 0.00142 D108 -3.14099 0.00000 0.00119 0.00016 0.00135 -3.13965 D109 -0.00056 -0.00000 0.00103 0.00008 0.00111 0.00055 D110 -3.14112 0.00000 -0.00032 -0.00003 -0.00035 -3.14147 D111 3.13890 0.00000 0.00372 0.00045 0.00417 -3.14012 D112 -0.00166 0.00000 0.00237 0.00034 0.00272 0.00106 D113 -0.00004 -0.00000 -0.00032 -0.00005 -0.00037 -0.00040 D114 -3.14113 -0.00000 -0.00078 -0.00013 -0.00091 3.14115 D115 3.14040 0.00000 0.00021 0.00004 0.00025 3.14065 D116 -0.00069 -0.00000 -0.00024 -0.00005 -0.00029 -0.00098 D117 -0.00003 0.00000 0.00041 0.00012 0.00053 0.00049 D118 -3.14143 0.00000 -0.00023 0.00006 -0.00017 3.14158 D119 3.14053 0.00000 0.00175 0.00023 0.00198 -3.14068 D120 -0.00087 0.00000 0.00111 0.00017 0.00128 0.00041 D121 0.00033 -0.00000 -0.00076 -0.00014 -0.00090 -0.00056 D122 -3.14145 -0.00000 -0.00012 -0.00008 -0.00020 3.14153 D123 3.14142 -0.00000 -0.00030 -0.00005 -0.00035 3.14107 D124 -0.00036 -0.00000 0.00034 0.00000 0.00034 -0.00002 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.166072 0.000006 NO RMS Displacement 0.024930 0.000004 NO Predicted change in Energy=-2.594645D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751281 -1.719624 2.557055 2 9 0 -3.568257 -1.148196 1.728974 3 9 0 -7.011053 -1.107873 -1.439188 4 8 0 -0.874482 0.296046 -1.257577 5 7 0 -2.131928 2.038958 0.738364 6 7 0 1.550741 -1.017038 0.226245 7 7 0 -1.826062 2.745367 -0.372431 8 7 0 -3.487443 3.758592 0.765615 9 7 0 8.665404 0.920692 -1.670392 10 6 0 -1.561691 -0.208158 -0.139364 11 6 0 -0.886399 -1.561681 0.250773 12 6 0 -1.438393 0.799303 1.028503 13 6 0 -3.038656 -0.455364 -0.477090 14 6 0 -0.804775 -2.509073 -0.949344 15 6 0 0.478719 -1.384373 0.861408 16 6 0 -3.968830 -0.908715 0.459999 17 6 0 -3.520509 -0.236029 -1.769957 18 6 0 2.652217 -0.968869 1.052268 19 6 0 -5.304042 -1.135507 0.168814 20 6 0 -4.852283 -0.449369 -2.113528 21 6 0 -3.123354 2.654857 1.400788 22 6 0 2.403838 -1.319828 2.357073 23 6 0 -5.723038 -0.896103 -1.131726 24 6 0 3.949469 -0.565542 0.489715 25 6 0 -2.669255 3.764023 -0.312621 26 6 0 5.106229 -0.486436 1.281201 27 6 0 4.043490 -0.248835 -0.874120 28 6 0 6.319170 -0.105679 0.731835 29 6 0 5.251508 0.133531 -1.435406 30 6 0 6.399445 0.207224 -0.633797 31 6 0 7.648323 0.600484 -1.205032 32 1 0 -1.526449 -2.014210 1.014103 33 1 0 -0.380422 1.024376 1.185396 34 1 0 -1.858708 0.395634 1.949402 35 1 0 -0.151303 -2.093504 -1.717781 36 1 0 -1.796208 -2.671599 -1.379699 37 1 0 -0.403796 -3.476241 -0.635229 38 1 0 -1.074638 1.251170 -1.311458 39 1 0 -2.817257 0.104948 -2.521249 40 1 0 -5.988556 -1.486121 0.931948 41 1 0 -5.212720 -0.275571 -3.121145 42 1 0 -3.535575 2.274751 2.325152 43 1 0 3.086940 -1.369753 3.192819 44 1 0 -2.684769 4.532854 -1.073070 45 1 0 5.065938 -0.722666 2.339257 46 1 0 3.151324 -0.307379 -1.487023 47 1 0 7.206246 -0.048308 1.353469 48 1 0 5.312167 0.375647 -2.491174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435162 0.000000 3 F 8.752031 4.678859 0.000000 4 O 4.610581 4.273377 6.297736 0.000000 5 N 5.074196 3.633497 6.200818 2.933035 0.000000 6 N 2.562312 5.336623 8.722743 3.131713 4.812840 7 N 5.929648 4.755101 6.547485 2.772753 1.351456 8 N 7.154501 5.001116 6.399959 4.786449 2.189818 9 N 9.352856 12.864621 15.808854 9.569223 11.119128 10 C 3.860706 2.898391 5.674026 1.406015 2.478933 11 C 2.832999 3.090051 6.369718 2.392993 3.841053 12 C 3.670986 2.969804 6.386028 2.407784 1.449798 13 C 5.016774 2.372175 4.139002 2.420212 2.919096 14 C 3.916552 4.081937 6.381316 2.822864 5.029342 15 C 1.749829 4.145656 7.840018 3.024081 4.306950 16 C 5.228257 1.352076 3.591893 3.738516 3.484318 17 C 6.258776 3.616193 3.612952 2.747197 3.659972 18 C 2.538026 6.259744 9.980254 4.401477 5.659824 19 C 6.535429 2.333926 2.345277 4.868772 4.523707 20 C 7.404582 4.111193 2.355557 4.136568 4.661050 21 C 5.956999 3.843028 6.110467 4.205748 1.342037 22 C 1.711950 6.007486 10.153655 5.140441 5.871527 23 C 7.496807 3.590298 1.341030 4.994552 5.000789 24 C 3.979221 7.641430 11.142165 5.202487 6.620320 25 C 7.071456 5.395018 6.622367 4.017588 2.090249 26 C 4.702565 8.711207 12.434437 6.544201 7.685258 27 C 4.977431 8.094668 11.102260 4.962901 6.780110 28 C 6.077634 9.992114 13.542990 7.474475 8.718977 29 C 6.294916 9.457504 12.325239 6.130725 7.929127 30 C 6.767276 10.333196 13.498874 7.301164 8.833029 31 C 8.191787 11.725099 14.760441 8.528402 10.074686 32 H 2.766864 2.330236 6.076263 3.304977 4.107408 33 H 3.269822 3.895875 7.443131 2.596666 2.072917 34 H 3.414030 2.313992 6.347420 3.356089 2.059557 35 H 4.385051 4.944624 6.935795 2.538647 5.199305 36 H 4.784768 3.889057 5.444574 3.109889 5.175736 37 H 3.822379 4.585092 7.064798 3.852144 5.940590 38 H 5.208166 4.606443 6.389242 0.977357 2.437261 39 H 6.469366 4.494304 4.497746 2.325459 3.851642 40 H 6.936923 2.570465 2.609763 5.841566 5.228502 41 H 8.360416 5.195132 2.599175 4.756042 5.453818 42 H 5.863953 3.474631 6.139328 4.881869 2.131600 43 H 2.445793 6.817887 11.112765 6.186581 6.699272 44 H 8.004857 6.395806 7.118187 4.611044 3.131524 45 H 4.433692 8.666190 12.660125 7.018802 7.873925 46 H 4.910112 7.496825 10.193968 4.077239 6.194384 47 H 6.775580 10.837005 14.527671 8.499077 9.588354 48 H 7.118740 9.949557 12.456696 6.308940 8.283180 6 7 8 9 10 6 N 0.000000 7 N 5.090865 0.000000 8 N 6.962820 2.254320 0.000000 9 N 7.613833 10.727768 12.715325 0.000000 10 C 3.236540 2.974479 4.501401 10.402492 0.000000 11 C 2.497377 4.452192 5.944392 10.054352 1.562130 12 C 3.588542 2.429006 3.609031 10.458752 1.547286 13 C 4.676829 3.424327 4.416237 11.844937 1.535120 14 C 3.025993 5.383772 7.030037 10.097895 2.554055 15 C 1.299077 4.887651 6.495361 8.873847 2.558965 16 C 5.525581 4.317025 4.702009 12.942533 2.577660 17 C 5.505667 3.703100 4.731513 12.241094 2.548838 18 C 1.377637 5.990017 7.754127 6.865984 4.444738 19 C 6.856048 5.239320 5.254371 14.239244 3.867834 20 C 6.840724 4.732417 5.278180 13.594165 3.844932 21 C 6.058839 2.198968 1.324476 12.305051 3.606621 22 C 2.315143 6.470553 7.939161 7.774806 4.815956 23 C 7.400445 5.387324 5.501270 14.512690 4.332996 24 C 2.455027 6.712836 8.607085 5.395832 5.558449 25 C 6.399788 1.323711 1.353534 11.764462 4.127341 26 C 3.746460 7.825324 9.598816 4.833181 6.823240 27 C 2.831030 6.608221 8.686953 4.833626 5.653280 28 C 4.880995 8.700153 10.540559 3.511260 7.929531 29 C 4.216701 7.618635 9.713641 3.511343 6.943786 30 C 5.074289 8.612168 10.598165 2.591937 7.987283 31 C 6.468804 9.749755 11.741481 1.163421 9.306660 32 H 3.329290 4.966469 6.101842 10.940477 2.143257 33 H 2.969299 2.734686 4.160015 9.486477 2.160909 34 H 4.072991 3.303516 3.919645 11.141613 2.194477 35 H 2.799102 5.294286 7.179423 9.317830 2.834629 36 H 4.064321 5.509900 6.986416 11.065008 2.768026 37 H 3.257304 6.387512 7.988370 10.131879 3.502423 38 H 3.794985 1.918081 4.052533 9.752255 1.934079 39 H 5.280813 3.545659 4.960014 11.543002 2.710693 40 H 7.586769 6.077273 5.812938 15.076587 4.730542 41 H 7.582823 5.305747 5.861566 14.004930 4.714400 42 H 6.411857 3.228137 2.153197 12.909754 4.016827 43 H 3.359297 7.333676 8.684109 7.747014 5.836311 44 H 7.101343 2.103184 2.150471 11.926062 4.960878 45 H 4.111944 8.178030 9.783575 5.633300 7.094629 46 H 2.449646 5.944404 8.104302 5.652156 4.902911 47 H 5.847547 9.610720 11.366312 3.494544 8.895551 48 H 4.844818 7.814023 9.974173 3.494990 7.288468 11 12 13 14 15 11 C 0.000000 12 C 2.546332 0.000000 13 C 2.527041 2.530185 0.000000 14 C 1.531174 3.906239 3.070989 0.000000 15 C 1.505942 2.910615 3.876411 2.488198 0.000000 16 C 3.157772 3.105420 1.396025 3.815578 4.490888 17 C 3.574806 3.638474 1.397067 3.635292 4.923068 18 C 3.676360 4.456466 5.915122 4.281293 2.221073 19 C 4.438909 4.407470 2.451889 4.835325 5.829403 20 C 4.749252 4.804808 2.442787 4.688286 6.176088 21 C 4.909756 2.533924 3.634153 6.129038 5.438864 22 C 3.914161 4.584600 6.196816 4.758350 2.438701 23 C 5.074188 5.089123 2.797983 5.179213 6.532441 24 C 4.943178 5.584098 7.055547 5.333952 3.585352 25 C 5.644388 3.478965 4.238718 6.575214 6.147688 26 C 6.174910 6.674508 8.332569 6.633729 4.732480 27 C 5.224246 5.896576 7.096272 5.349767 4.124209 28 C 7.366925 7.815804 9.442070 7.704106 5.980194 29 C 6.587173 7.160229 8.366122 6.625570 5.509892 30 C 7.549504 8.034022 9.462628 7.705752 6.310611 31 C 8.923889 9.359306 10.763654 9.010526 7.720949 32 H 1.094129 2.814927 2.634469 2.149611 2.107299 33 H 2.795930 1.092966 3.466943 4.149994 2.577822 34 H 2.767998 1.089802 2.829194 4.236842 3.133005 35 H 2.167581 4.191302 3.543957 1.090971 2.748093 36 H 2.172121 4.239650 2.696309 1.092960 3.443081 37 H 2.164126 4.703049 4.011633 1.093099 2.719313 38 H 3.223062 2.410792 2.732360 3.787265 3.752380 39 H 3.766958 3.870934 2.131092 3.654323 4.952162 40 H 5.147982 5.092786 3.427792 5.608679 6.468460 41 H 5.633912 5.711434 3.427814 5.397706 7.034391 42 H 5.102882 2.873399 3.943731 6.408164 5.625504 43 H 4.947716 5.465136 7.199116 5.796638 3.498358 44 H 6.490767 4.462003 5.036144 7.289611 6.983083 45 H 6.363649 6.807407 8.584155 6.962142 4.864615 46 H 4.571259 5.349590 6.273573 4.559306 3.717238 47 H 8.306452 8.692171 10.415117 8.691074 6.876541 48 H 7.049378 7.624807 8.630375 6.936557 6.140008 16 17 18 19 20 16 C 0.000000 17 C 2.371961 0.000000 18 C 6.647757 6.826753 0.000000 19 C 1.385285 2.783682 8.006892 0.000000 20 C 2.759443 1.391826 8.161475 2.425686 0.000000 21 C 3.781397 4.309127 6.827158 4.543129 4.997582 22 C 6.661742 7.301019 1.373820 8.014603 8.567104 23 C 2.368754 2.386247 8.655636 1.387183 1.386261 24 C 7.925788 7.811227 1.470374 9.276600 9.179391 25 C 4.911244 4.341529 7.251293 5.583841 5.075583 26 C 9.121918 9.153844 2.511439 10.489634 10.521289 27 C 8.149392 7.616873 2.482954 9.447235 8.983937 28 C 10.322873 10.153582 3.780783 11.682320 11.533238 29 C 9.470664 8.786170 3.762993 10.751912 10.143285 30 C 10.485363 9.994639 4.274076 11.807570 11.367590 31 C 11.832508 11.214352 5.702573 13.140201 12.577468 32 H 2.737586 3.858651 4.307603 3.969489 4.826176 33 H 4.140013 4.492535 3.631481 5.471797 5.749118 34 H 2.893487 4.122404 4.797412 4.169558 5.116925 35 H 4.551919 3.847660 4.098500 5.570253 4.995900 36 H 3.348512 3.009570 5.348107 4.130662 3.849208 37 H 4.527823 4.636861 4.298113 5.489803 5.579997 38 H 4.022375 2.899010 4.940164 5.076936 4.219686 39 H 3.352830 1.084097 6.621046 3.867721 2.148217 40 H 2.153004 3.867077 8.657077 1.083450 3.411876 41 H 3.843530 2.165837 8.930581 3.401714 1.084165 42 H 3.714965 4.803557 7.101414 4.405352 5.371818 43 H 7.580551 8.341034 2.220732 8.922335 9.593523 44 H 5.797394 4.891457 7.954209 6.366568 5.532017 45 H 9.230020 9.531502 2.746453 10.602724 10.875344 46 H 7.406017 6.678210 2.671081 8.655680 8.029346 47 H 11.243706 11.173822 4.655893 12.613196 12.553448 48 H 9.823233 8.883156 4.630231 11.048213 10.204867 21 22 23 24 25 21 C 0.000000 22 C 6.874769 0.000000 23 C 5.077529 8.854230 0.000000 24 C 7.824695 2.538690 9.813039 0.000000 25 C 2.090987 7.662185 5.631456 7.949615 0.000000 26 C 8.809543 3.025716 11.102390 1.403852 9.003600 27 C 8.060415 3.778372 9.791342 1.403278 7.840871 28 C 9.860493 4.409692 12.211159 2.426021 9.841609 29 C 9.194531 4.960279 11.026923 2.426952 8.785192 30 C 10.040624 5.219393 12.182769 2.803895 9.746552 31 C 11.271192 6.624259 13.455053 4.232411 10.828517 32 H 4.949729 4.211044 4.844183 5.688523 6.037729 33 H 3.198208 3.823641 6.131952 4.664737 3.871495 34 H 2.646582 4.612841 5.108325 6.065432 4.137606 35 H 6.411357 4.871526 5.729002 4.901432 6.528796 36 H 6.153337 5.781968 4.316697 6.398672 6.581648 37 H 7.009402 4.635385 5.932787 5.356172 7.593273 38 H 3.677479 5.671679 5.123544 5.637936 3.139253 39 H 4.688081 7.286141 3.372898 7.436669 4.276537 40 H 5.057361 8.514160 2.162724 9.990364 6.334882 41 H 5.779337 9.439984 2.145524 9.852314 5.538532 42 H 1.081137 6.942525 5.175840 8.213524 3.150602 43 H 7.614237 1.080552 9.825566 2.949150 8.472163 44 H 3.136750 8.480194 6.221583 8.511701 1.081491 45 H 8.908024 2.728314 11.334894 2.166102 9.327167 46 H 7.515708 4.044856 8.900962 2.147365 7.199630 47 H 10.677546 5.068245 13.193231 3.408841 10.716121 48 H 9.565573 5.902416 11.191122 3.410056 8.940373 26 27 28 29 30 26 C 0.000000 27 C 2.414804 0.000000 28 C 1.384921 2.788961 0.000000 29 C 2.790236 1.385840 2.427767 0.000000 30 C 2.412631 2.411694 1.403318 1.402057 0.000000 31 C 3.718197 3.718288 2.452909 2.452721 1.428516 32 H 6.811596 6.140533 8.079350 7.520212 8.394649 33 H 5.691667 5.043181 6.809352 6.275416 7.067093 34 H 7.052296 6.574462 8.283204 7.879137 8.654796 35 H 6.262444 4.659491 7.198548 5.850623 7.027138 36 H 7.713557 6.342513 8.769372 7.585655 8.718528 37 H 6.555304 5.500142 7.643809 6.756715 7.736407 38 H 6.924180 5.351310 7.790025 6.425310 7.577002 39 H 8.808518 7.064562 9.700578 8.141550 9.408535 40 H 11.145205 10.268140 12.386516 11.600288 12.600855 41 H 11.220776 9.525085 12.159720 10.607033 11.885384 42 H 9.132073 8.605002 10.262608 9.794869 10.570462 43 H 2.917544 4.325672 4.254602 5.325944 5.301183 44 H 9.562191 8.256731 10.288080 9.081290 10.071096 45 H 1.084855 3.405248 2.129571 3.874995 3.388508 46 H 3.393638 1.083991 3.872888 2.146588 3.397514 47 H 2.146451 3.873680 1.084724 3.410556 2.159966 48 H 3.875101 2.148112 3.410794 1.084872 2.158793 31 32 33 34 35 31 C 0.000000 32 H 9.794775 0.000000 33 H 8.387764 3.252033 0.000000 34 H 10.018785 2.606248 1.778862 0.000000 35 H 8.267687 3.059494 4.266393 4.749661 0.000000 36 H 9.996810 2.497042 4.716396 4.527112 1.776009 37 H 9.043283 2.473496 4.854974 4.877346 1.774157 38 H 8.747844 4.034237 2.601470 3.461201 3.493492 39 H 10.559656 4.319228 4.530201 4.581488 3.547684 40 H 13.960124 4.493999 6.149634 4.651006 6.439216 41 H 13.032474 5.806181 6.602064 6.116401 5.558080 42 H 11.846727 4.914328 3.580150 2.546400 6.846916 43 H 6.635446 5.142518 4.667355 5.396490 5.926553 44 H 11.056841 6.968647 4.766560 5.189827 7.123393 45 H 4.580548 6.847166 5.834929 7.025191 6.749694 46 H 4.596383 5.572294 4.624783 6.115853 3.761759 47 H 2.676246 8.957673 7.663970 9.095362 8.230974 48 H 2.676255 8.047674 6.807613 8.434487 6.045192 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.989164 4.822419 0.000000 39 H 3.170945 4.712407 2.411252 0.000000 40 H 4.932023 6.132387 6.055759 4.951082 0.000000 41 H 4.521740 6.288865 4.767559 2.498582 4.300572 42 H 6.420101 7.186502 4.508754 5.358323 4.701307 43 H 6.815267 5.592538 6.669069 8.347746 9.353593 44 H 7.265515 8.339073 3.663169 4.660593 7.152843 45 H 8.044752 6.807917 7.411506 9.298077 11.169835 46 H 5.484444 4.837986 4.507622 6.071539 9.527762 47 H 9.767091 8.580116 8.795654 10.747444 13.279601 48 H 7.813456 7.138193 6.553591 8.133985 11.953673 41 42 43 44 45 41 H 0.000000 42 H 6.243325 0.000000 43 H 10.485596 7.608742 0.000000 44 H 5.805695 4.167831 9.292535 0.000000 45 H 11.647605 9.108828 2.250272 9.966841 0.000000 46 H 8.522241 8.118786 4.799344 7.593365 4.298678 47 H 13.202445 11.033019 4.700863 11.167243 2.451011 48 H 10.563815 10.251153 6.348688 9.123836 4.959838 46 47 48 46 H 0.000000 47 H 4.957611 0.000000 48 H 2.478727 4.306804 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2742347 0.0622438 0.0594994 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1488022431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000050 -0.001125 0.000294 Rot= 1.000000 -0.000659 -0.000077 0.000149 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 108. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 366 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 108. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3486 3060. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20956936 A.U. after 9 cycles NFock= 9 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 0.000006381 0.000013805 0.000019571 2 9 -0.000002059 -0.000004986 0.000004777 3 9 -0.000026277 0.000000101 -0.000011960 4 8 -0.000032270 0.000011198 0.000008770 5 7 -0.000027802 0.000034483 0.000009309 6 7 -0.000021660 -0.000007434 -0.000024034 7 7 -0.000030687 0.000001432 0.000011788 8 7 -0.000002830 0.000005056 -0.000000502 9 7 -0.000015617 -0.000003232 0.000013766 10 6 0.000006653 -0.000019800 0.000003238 11 6 0.000013267 0.000009625 -0.000010382 12 6 0.000004744 -0.000016795 -0.000015767 13 6 0.000006593 -0.000001587 0.000028701 14 6 -0.000007047 0.000025488 0.000018882 15 6 -0.000003820 -0.000011724 -0.000036693 16 6 0.000045133 0.000011530 -0.000019068 17 6 0.000002757 0.000005912 0.000001747 18 6 0.000023314 0.000018299 0.000014284 19 6 -0.000059041 -0.000001535 -0.000045320 20 6 0.000007357 0.000006277 -0.000011614 21 6 0.000026923 -0.000033600 0.000008778 22 6 0.000001093 -0.000004323 -0.000012162 23 6 0.000036992 -0.000008611 0.000054942 24 6 -0.000002175 0.000004708 -0.000003616 25 6 0.000034323 0.000004596 -0.000026241 26 6 -0.000030580 -0.000016125 -0.000000160 27 6 -0.000007258 -0.000019432 0.000066346 28 6 0.000018277 0.000021317 -0.000058592 29 6 0.000005708 0.000005837 -0.000017572 30 6 -0.000011056 -0.000012759 0.000051477 31 6 0.000036121 0.000011814 -0.000029884 32 1 -0.000002319 -0.000014418 0.000000003 33 1 -0.000001753 0.000006815 0.000005790 34 1 -0.000001188 -0.000007214 0.000005239 35 1 -0.000001755 -0.000001896 -0.000002441 36 1 -0.000007499 -0.000003736 -0.000008885 37 1 0.000007189 -0.000005786 -0.000007833 38 1 0.000017360 0.000000022 0.000002502 39 1 -0.000005250 0.000001883 -0.000005563 40 1 0.000010916 0.000000217 0.000002427 41 1 0.000004644 0.000002960 0.000005125 42 1 -0.000004516 -0.000010166 0.000006003 43 1 0.000048321 0.000005376 0.000005429 44 1 -0.000006044 0.000006856 0.000007151 45 1 -0.000053909 -0.000027942 0.000003268 46 1 -0.000003667 0.000013480 -0.000014205 47 1 0.000002486 0.000001718 -0.000003627 48 1 0.000001526 0.000002297 0.000006806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066346 RMS 0.000019395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098773 RMS 0.000017185 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= 1.25D-06 DEPred=-2.59D-07 R=-4.83D+00 Trust test=-4.83D+00 RLast= 8.39D-02 DXMaxT set to 6.31D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00048 0.00112 0.00220 0.00334 0.00458 Eigenvalues --- 0.00732 0.00921 0.01276 0.01362 0.01481 Eigenvalues --- 0.01775 0.01790 0.01811 0.02042 0.02063 Eigenvalues --- 0.02091 0.02128 0.02131 0.02149 0.02169 Eigenvalues --- 0.02172 0.02177 0.02191 0.02203 0.02208 Eigenvalues --- 0.02227 0.02235 0.02260 0.02267 0.02280 Eigenvalues --- 0.02450 0.02458 0.02506 0.02798 0.03787 Eigenvalues --- 0.04170 0.04842 0.04918 0.05042 0.05390 Eigenvalues --- 0.05584 0.05657 0.05691 0.05802 0.06068 Eigenvalues --- 0.06708 0.07933 0.08796 0.09368 0.12678 Eigenvalues --- 0.14349 0.14867 0.15804 0.15995 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16017 Eigenvalues --- 0.16076 0.16115 0.16155 0.16681 0.16850 Eigenvalues --- 0.17759 0.18709 0.19298 0.20795 0.21942 Eigenvalues --- 0.22417 0.22754 0.23393 0.23694 0.23987 Eigenvalues --- 0.24019 0.24454 0.24786 0.24952 0.25003 Eigenvalues --- 0.25055 0.25473 0.25835 0.26166 0.26432 Eigenvalues --- 0.27431 0.28074 0.29182 0.29748 0.31264 Eigenvalues --- 0.31847 0.32693 0.33157 0.34201 0.34432 Eigenvalues --- 0.34458 0.34497 0.34636 0.34854 0.35177 Eigenvalues --- 0.35396 0.35405 0.35415 0.35479 0.35498 Eigenvalues --- 0.35552 0.35620 0.35866 0.36052 0.36846 Eigenvalues --- 0.37210 0.40617 0.40830 0.41633 0.42214 Eigenvalues --- 0.42752 0.43005 0.44260 0.45373 0.46198 Eigenvalues --- 0.46546 0.46731 0.47312 0.47512 0.47526 Eigenvalues --- 0.48004 0.48122 0.49251 0.51818 0.52605 Eigenvalues --- 0.53269 0.53976 0.55625 0.56562 0.61445 Eigenvalues --- 0.63918 0.66204 1.25788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.82033122D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19617 0.41936 -0.18642 0.50574 -0.18959 RFO-DIIS coefs: 0.25474 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02623725 RMS(Int)= 0.00032380 Iteration 2 RMS(Cart)= 0.00054148 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30670 0.00004 0.00016 -0.00001 0.00015 3.30685 R2 3.23512 -0.00001 0.00007 -0.00000 0.00007 3.23519 R3 2.55505 0.00001 0.00003 -0.00001 0.00002 2.55508 R4 2.53418 0.00003 0.00006 0.00002 0.00008 2.53426 R5 2.65698 -0.00001 -0.00002 0.00001 -0.00001 2.65697 R6 1.84694 -0.00000 0.00001 -0.00000 0.00001 1.84695 R7 2.55388 0.00000 -0.00001 0.00001 -0.00001 2.55387 R8 2.73972 0.00002 0.00010 0.00002 0.00011 2.73983 R9 2.53608 -0.00003 -0.00004 -0.00001 -0.00005 2.53603 R10 2.45490 -0.00000 -0.00002 -0.00001 -0.00003 2.45487 R11 2.60336 0.00002 -0.00007 -0.00001 -0.00007 2.60328 R12 2.50145 -0.00002 -0.00004 0.00000 -0.00004 2.50141 R13 2.50290 0.00002 0.00004 0.00001 0.00005 2.50294 R14 2.55781 0.00001 0.00003 -0.00001 0.00002 2.55783 R15 2.19855 -0.00002 -0.00001 -0.00001 -0.00002 2.19853 R16 2.95200 -0.00001 -0.00008 -0.00001 -0.00009 2.95191 R17 2.92395 -0.00001 -0.00003 -0.00002 -0.00006 2.92389 R18 2.90096 -0.00002 0.00000 -0.00003 -0.00003 2.90093 R19 2.89350 -0.00001 0.00001 -0.00001 -0.00001 2.89349 R20 2.84582 -0.00001 -0.00004 -0.00000 -0.00004 2.84577 R21 2.06760 0.00001 0.00001 0.00001 0.00002 2.06763 R22 2.06541 0.00000 0.00001 0.00000 0.00001 2.06542 R23 2.05943 0.00001 0.00002 0.00001 0.00003 2.05946 R24 2.63810 -0.00002 -0.00006 -0.00000 -0.00006 2.63804 R25 2.64007 0.00000 0.00004 -0.00001 0.00002 2.64010 R26 2.06164 -0.00000 0.00001 -0.00001 0.00001 2.06164 R27 2.06539 0.00001 0.00003 0.00001 0.00003 2.06543 R28 2.06566 0.00001 0.00002 0.00000 0.00003 2.06569 R29 2.61781 0.00003 0.00010 0.00001 0.00011 2.61792 R30 2.63017 -0.00001 -0.00004 0.00000 -0.00003 2.63013 R31 2.04865 0.00000 -0.00001 0.00000 -0.00000 2.04864 R32 2.59614 -0.00003 -0.00005 -0.00000 -0.00005 2.59609 R33 2.77860 -0.00007 -0.00018 -0.00002 -0.00021 2.77840 R34 2.62140 -0.00004 -0.00010 -0.00002 -0.00012 2.62128 R35 2.04742 -0.00000 -0.00001 -0.00000 -0.00002 2.04741 R36 2.61965 0.00001 0.00004 -0.00000 0.00004 2.61969 R37 2.04877 -0.00001 -0.00001 -0.00001 -0.00002 2.04876 R38 2.04305 0.00001 0.00001 0.00000 0.00001 2.04307 R39 2.04195 0.00004 0.00010 0.00001 0.00011 2.04206 R40 2.65290 -0.00007 -0.00012 -0.00003 -0.00015 2.65275 R41 2.65181 -0.00004 -0.00009 -0.00002 -0.00010 2.65171 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61712 0.00003 0.00007 0.00000 0.00007 2.61719 R44 2.05008 0.00001 0.00001 0.00001 0.00002 2.05010 R45 2.61886 0.00002 0.00002 0.00001 0.00004 2.61890 R46 2.04845 0.00001 0.00010 0.00001 0.00011 2.04855 R47 2.65189 -0.00003 -0.00006 -0.00001 -0.00008 2.65181 R48 2.04983 0.00000 0.00001 0.00000 0.00001 2.04984 R49 2.64950 0.00001 0.00006 -0.00001 0.00005 2.64955 R50 2.05011 -0.00001 -0.00000 -0.00000 -0.00001 2.05011 R51 2.69950 0.00003 0.00007 0.00002 0.00009 2.69959 A1 1.56322 0.00000 -0.00000 0.00001 0.00001 1.56322 A2 1.86941 0.00002 0.00014 -0.00000 0.00014 1.86955 A3 2.09805 -0.00000 -0.00010 0.00000 -0.00010 2.09795 A4 1.91029 0.00001 -0.00000 -0.00001 -0.00001 1.91028 A5 2.27447 -0.00000 0.00011 0.00000 0.00012 2.27458 A6 1.95683 -0.00003 -0.00005 0.00000 -0.00004 1.95679 A7 1.79357 0.00002 0.00005 0.00001 0.00006 1.79364 A8 1.79179 0.00001 0.00002 0.00001 0.00002 1.79182 A9 1.87345 0.00000 0.00009 -0.00003 0.00006 1.87351 A10 1.90482 -0.00001 0.00012 -0.00005 0.00007 1.90488 A11 1.93160 -0.00000 -0.00010 -0.00001 -0.00011 1.93149 A12 1.91900 0.00002 -0.00003 0.00007 0.00004 1.91904 A13 1.90851 -0.00001 -0.00004 0.00003 -0.00002 1.90849 A14 1.92578 -0.00000 -0.00002 -0.00001 -0.00003 1.92574 A15 1.94272 -0.00001 -0.00006 -0.00004 -0.00010 1.94262 A16 1.97264 0.00001 -0.00001 -0.00003 -0.00004 1.97260 A17 1.85430 0.00000 0.00012 0.00006 0.00018 1.85448 A18 1.92020 -0.00000 -0.00010 0.00002 -0.00008 1.92013 A19 1.89874 -0.00000 -0.00004 -0.00002 -0.00006 1.89867 A20 1.87139 -0.00000 0.00011 0.00000 0.00012 1.87151 A21 1.94719 -0.00001 0.00004 -0.00003 0.00002 1.94721 A22 1.89199 -0.00000 -0.00005 -0.00001 -0.00006 1.89192 A23 1.87688 0.00001 0.00007 0.00001 0.00008 1.87696 A24 1.89607 0.00001 0.00010 0.00000 0.00011 1.89618 A25 1.94539 -0.00000 -0.00013 0.00002 -0.00011 1.94528 A26 1.90531 -0.00000 -0.00004 0.00000 -0.00004 1.90527 A27 2.14800 0.00002 0.00013 -0.00001 0.00012 2.14812 A28 2.10615 -0.00001 -0.00010 -0.00000 -0.00010 2.10605 A29 2.02903 -0.00000 -0.00003 0.00001 -0.00002 2.02901 A30 1.92657 0.00000 -0.00008 0.00000 -0.00007 1.92649 A31 1.93079 0.00001 0.00009 0.00000 0.00010 1.93089 A32 1.91960 0.00001 0.00004 0.00001 0.00005 1.91965 A33 1.89932 -0.00000 0.00001 -0.00000 0.00001 1.89932 A34 1.89623 -0.00001 -0.00004 -0.00001 -0.00005 1.89618 A35 1.89055 -0.00000 -0.00002 -0.00000 -0.00003 1.89052 A36 1.98169 -0.00000 -0.00001 -0.00001 -0.00002 1.98167 A37 2.10781 0.00000 0.00013 0.00002 0.00015 2.10796 A38 2.19332 -0.00000 -0.00013 -0.00002 -0.00015 2.19317 A39 2.08302 0.00000 0.00004 0.00000 0.00004 2.08306 A40 2.04186 -0.00001 -0.00007 0.00001 -0.00006 2.04180 A41 2.15830 0.00000 0.00003 -0.00001 0.00002 2.15832 A42 2.13459 -0.00000 0.00001 -0.00001 0.00001 2.13460 A43 2.05665 0.00001 0.00001 0.00001 0.00002 2.05667 A44 2.09192 -0.00001 -0.00002 -0.00001 -0.00003 2.09189 A45 1.99983 0.00004 0.00016 0.00001 0.00016 1.99999 A46 2.07784 0.00006 -0.00016 -0.00003 -0.00019 2.07764 A47 2.20552 -0.00010 0.00001 0.00002 0.00003 2.20555 A48 2.04873 -0.00000 -0.00001 -0.00000 -0.00002 2.04871 A49 2.11050 -0.00001 -0.00010 -0.00002 -0.00012 2.11038 A50 2.12396 0.00001 0.00012 0.00002 0.00013 2.12409 A51 2.06644 0.00000 0.00001 -0.00000 0.00001 2.06645 A52 2.12112 -0.00000 -0.00002 -0.00001 -0.00002 2.12109 A53 2.09563 0.00000 0.00001 0.00001 0.00002 2.09564 A54 1.92709 -0.00001 -0.00002 0.00000 -0.00001 1.92708 A55 2.14402 0.00000 0.00003 0.00001 0.00004 2.14406 A56 2.21205 0.00001 -0.00001 -0.00001 -0.00003 2.21202 A57 1.92317 -0.00001 -0.00009 -0.00001 -0.00010 1.92307 A58 2.10494 0.00004 0.00048 -0.00000 0.00048 2.10542 A59 2.25505 -0.00003 -0.00037 0.00001 -0.00036 2.25470 A60 2.06895 0.00001 0.00005 -0.00000 0.00005 2.06900 A61 2.08496 -0.00001 -0.00005 -0.00001 -0.00006 2.08491 A62 2.12927 0.00000 0.00000 0.00001 0.00001 2.12928 A63 2.12554 -0.00010 -0.00011 0.00001 -0.00010 2.12544 A64 2.08617 0.00008 -0.00011 -0.00000 -0.00011 2.08606 A65 2.07148 0.00002 0.00022 -0.00001 0.00021 2.07168 A66 2.00199 -0.00002 -0.00005 -0.00001 -0.00006 2.00193 A67 2.12285 0.00002 0.00007 0.00002 0.00009 2.12294 A68 2.15834 0.00000 -0.00002 -0.00001 -0.00003 2.15831 A69 2.11007 0.00000 -0.00008 0.00000 -0.00008 2.11000 A70 2.10249 -0.00006 -0.00042 0.00000 -0.00041 2.10208 A71 2.07062 0.00006 0.00049 -0.00000 0.00049 2.07111 A72 2.11099 -0.00001 -0.00013 0.00001 -0.00013 2.11087 A73 2.07395 0.00002 -0.00000 -0.00001 -0.00001 2.07394 A74 2.09825 -0.00001 0.00013 -0.00000 0.00013 2.09838 A75 2.09143 -0.00001 -0.00007 0.00002 -0.00005 2.09137 A76 2.09838 0.00001 0.00007 -0.00001 0.00006 2.09844 A77 2.09338 -0.00000 0.00000 -0.00001 -0.00001 2.09337 A78 2.09051 -0.00000 -0.00003 0.00001 -0.00002 2.09049 A79 2.09956 0.00000 0.00011 -0.00001 0.00010 2.09966 A80 2.09311 -0.00000 -0.00007 -0.00000 -0.00008 2.09304 A81 2.09189 -0.00001 0.00010 -0.00003 0.00007 2.09196 A82 2.09501 0.00000 -0.00003 0.00001 -0.00002 2.09500 A83 2.09628 0.00000 -0.00007 0.00001 -0.00006 2.09623 A84 3.14170 -0.00001 -0.00013 -0.00002 -0.00016 3.14155 A85 3.14169 -0.00000 -0.00016 -0.00003 -0.00019 3.14150 D1 0.00746 -0.00001 -0.00043 -0.00010 -0.00052 0.00694 D2 3.12161 -0.00001 -0.00109 0.00003 -0.00106 3.12055 D3 -0.00368 0.00001 -0.00012 0.00011 -0.00001 -0.00369 D4 -3.13951 0.00001 -0.00455 0.00006 -0.00449 3.13919 D5 -2.80583 0.00000 0.00117 -0.00002 0.00115 -2.80468 D6 -0.72669 0.00002 0.00125 0.00002 0.00126 -0.72543 D7 1.39584 0.00001 0.00123 -0.00003 0.00120 1.39703 D8 3.11362 0.00000 0.00044 -0.00002 0.00042 3.11404 D9 -0.00129 0.00001 -0.00003 0.00005 0.00003 -0.00126 D10 -0.98109 -0.00000 -0.00005 0.00009 0.00004 -0.98106 D11 1.10597 0.00000 0.00007 0.00007 0.00014 1.10611 D12 -3.11938 0.00000 0.00004 0.00007 0.00011 -3.11927 D13 2.12750 -0.00000 0.00052 -0.00001 0.00051 2.12802 D14 -2.06862 0.00000 0.00064 -0.00002 0.00062 -2.06800 D15 -0.01078 0.00000 0.00061 -0.00002 0.00059 -0.01020 D16 -0.00373 -0.00000 0.00005 -0.00003 0.00003 -0.00371 D17 -3.13836 -0.00000 -0.00009 -0.00003 -0.00012 -3.13848 D18 -3.11508 -0.00000 -0.00047 0.00006 -0.00041 -3.11549 D19 0.03347 -0.00000 -0.00061 0.00006 -0.00055 0.03292 D20 -0.00900 0.00001 0.00085 0.00005 0.00090 -0.00810 D21 -3.12157 0.00001 0.00155 -0.00009 0.00146 -3.12011 D22 0.00617 -0.00000 -0.00096 0.00004 -0.00092 0.00526 D23 -3.13810 -0.00001 0.00158 0.00006 0.00163 -3.13646 D24 0.00598 -0.00001 -0.00001 -0.00007 -0.00007 0.00591 D25 -3.14031 -0.00000 0.00006 -0.00001 0.00005 -3.14026 D26 0.00685 0.00000 -0.00005 -0.00001 -0.00006 0.00679 D27 3.14115 0.00000 0.00010 -0.00001 0.00009 3.14124 D28 -0.00815 0.00000 0.00004 0.00005 0.00009 -0.00807 D29 3.13825 -0.00000 -0.00003 -0.00000 -0.00004 3.13821 D30 -0.92410 -0.00000 -0.00014 -0.00001 -0.00015 -0.92425 D31 1.24717 -0.00000 -0.00033 -0.00003 -0.00036 1.24681 D32 -2.98845 0.00000 -0.00012 -0.00000 -0.00012 -2.98858 D33 -2.99410 -0.00001 -0.00031 0.00003 -0.00028 -2.99439 D34 -0.82283 -0.00001 -0.00050 0.00001 -0.00049 -0.82332 D35 1.22473 -0.00000 -0.00030 0.00004 -0.00026 1.22448 D36 1.17217 -0.00001 -0.00024 -0.00002 -0.00025 1.17192 D37 -2.93974 -0.00001 -0.00042 -0.00004 -0.00047 -2.94020 D38 -0.89217 -0.00000 -0.00022 -0.00001 -0.00023 -0.89241 D39 1.15798 -0.00001 -0.00069 -0.00001 -0.00070 1.15728 D40 -0.92667 -0.00000 -0.00072 0.00001 -0.00070 -0.92737 D41 -3.02671 -0.00001 -0.00066 -0.00000 -0.00066 -3.02738 D42 -3.07461 0.00000 -0.00053 -0.00004 -0.00057 -3.07518 D43 1.12393 0.00001 -0.00056 -0.00001 -0.00057 1.12335 D44 -0.97612 0.00000 -0.00050 -0.00003 -0.00053 -0.97665 D45 -0.96807 0.00000 -0.00062 0.00004 -0.00059 -0.96866 D46 -3.05272 0.00001 -0.00065 0.00006 -0.00059 -3.05331 D47 1.13042 0.00000 -0.00059 0.00004 -0.00055 1.12987 D48 -3.09916 0.00000 -0.00019 -0.00006 -0.00025 -3.09941 D49 0.04731 0.00000 -0.00005 -0.00006 -0.00010 0.04721 D50 1.12378 0.00000 -0.00021 -0.00004 -0.00024 1.12354 D51 -2.01294 0.00000 -0.00007 -0.00003 -0.00010 -2.01303 D52 -0.98902 -0.00001 -0.00012 -0.00013 -0.00026 -0.98928 D53 2.15745 -0.00001 0.00002 -0.00013 -0.00011 2.15733 D54 1.12872 0.00000 -0.00075 -0.00009 -0.00085 1.12787 D55 -0.97451 0.00000 -0.00078 -0.00009 -0.00087 -0.97538 D56 -3.06230 -0.00000 -0.00083 -0.00010 -0.00093 -3.06323 D57 -1.07182 -0.00000 -0.00062 -0.00005 -0.00066 -1.07249 D58 3.10813 -0.00000 -0.00064 -0.00005 -0.00069 3.10744 D59 1.02034 -0.00001 -0.00069 -0.00005 -0.00074 1.01959 D60 -3.11705 -0.00000 -0.00067 -0.00005 -0.00072 -3.11778 D61 1.06290 -0.00000 -0.00070 -0.00005 -0.00075 1.06215 D62 -1.02489 -0.00000 -0.00075 -0.00005 -0.00080 -1.02569 D63 1.92633 0.00000 0.00329 -0.00006 0.00322 1.92956 D64 -1.24623 0.00000 0.00254 0.00008 0.00262 -1.24361 D65 -2.17334 -0.00000 0.00312 -0.00011 0.00300 -2.17034 D66 0.93729 -0.00001 0.00237 0.00003 0.00239 0.93968 D67 -0.11116 -0.00001 0.00308 -0.00013 0.00295 -0.10821 D68 2.99947 -0.00001 0.00233 0.00002 0.00234 3.00181 D69 -0.00138 0.00000 0.00020 -0.00002 0.00018 -0.00120 D70 3.14131 0.00000 0.00015 -0.00001 0.00014 3.14145 D71 3.13554 -0.00000 0.00007 -0.00003 0.00004 3.13558 D72 -0.00496 -0.00000 0.00002 -0.00002 0.00000 -0.00496 D73 3.14132 -0.00000 -0.00017 0.00001 -0.00016 3.14116 D74 0.00798 -0.00000 -0.00012 0.00001 -0.00011 0.00787 D75 0.00428 -0.00000 -0.00004 0.00001 -0.00002 0.00426 D76 -3.12905 0.00000 0.00001 0.00002 0.00003 -3.12903 D77 -3.13843 0.00000 -0.00003 0.00002 -0.00001 -3.13844 D78 0.00317 0.00000 -0.00002 0.00001 -0.00001 0.00316 D79 0.00209 0.00000 0.00002 0.00001 0.00002 0.00211 D80 -3.13950 0.00000 0.00002 0.00000 0.00002 -3.13947 D81 -0.00086 0.00000 0.00002 -0.00000 0.00001 -0.00085 D82 -3.14103 0.00000 0.00004 -0.00001 0.00003 -3.14099 D83 3.13231 -0.00000 -0.00003 -0.00001 -0.00004 3.13228 D84 -0.00785 -0.00000 -0.00001 -0.00001 -0.00002 -0.00787 D85 -0.00045 -0.00001 0.00062 -0.00012 0.00051 0.00006 D86 3.13473 -0.00000 0.00554 -0.00006 0.00549 3.14022 D87 -3.13913 0.00000 -0.00213 -0.00013 -0.00226 -3.14139 D88 -0.00395 0.00001 0.00279 -0.00007 0.00272 -0.00123 D89 3.13250 0.00003 0.04245 -0.00002 0.04243 -3.10826 D90 -0.00875 0.00002 0.04247 0.00003 0.04250 0.03374 D91 -0.01212 0.00002 0.04532 -0.00000 0.04531 0.03319 D92 3.12981 0.00001 0.04534 0.00004 0.04538 -3.10800 D93 -3.14145 0.00000 -0.00000 0.00000 0.00000 -3.14145 D94 0.00170 -0.00000 -0.00004 0.00001 -0.00003 0.00167 D95 0.00014 0.00000 -0.00001 0.00001 0.00000 0.00014 D96 -3.13990 -0.00000 -0.00005 0.00001 -0.00003 -3.13993 D97 3.14088 -0.00000 -0.00001 -0.00001 -0.00002 3.14086 D98 -0.00229 -0.00000 0.00002 -0.00001 0.00002 -0.00227 D99 -0.00212 -0.00000 -0.00004 -0.00000 -0.00004 -0.00216 D100 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13790 D101 3.14044 -0.00000 0.00251 0.00000 0.00251 -3.14023 D102 -0.00210 0.00000 0.00583 -0.00000 0.00583 0.00373 D103 -0.00149 0.00000 0.00249 -0.00004 0.00245 0.00096 D104 3.13916 0.00001 0.00581 -0.00004 0.00577 -3.13826 D105 -3.14051 0.00000 -0.00210 0.00001 -0.00210 3.14058 D106 0.00162 0.00001 -0.00146 0.00002 -0.00144 0.00018 D107 0.00142 -0.00000 -0.00208 0.00005 -0.00203 -0.00062 D108 -3.13965 0.00000 -0.00144 0.00007 -0.00138 -3.14102 D109 0.00055 -0.00000 -0.00120 0.00000 -0.00119 -0.00064 D110 -3.14147 0.00000 0.00037 0.00001 0.00038 -3.14109 D111 -3.14012 -0.00001 -0.00446 0.00001 -0.00445 3.13862 D112 0.00106 -0.00000 -0.00289 0.00001 -0.00288 -0.00182 D113 -0.00040 0.00000 0.00039 -0.00002 0.00037 -0.00004 D114 3.14115 0.00000 0.00096 -0.00001 0.00095 -3.14109 D115 3.14065 -0.00000 -0.00026 -0.00004 -0.00030 3.14035 D116 -0.00098 -0.00000 0.00031 -0.00003 0.00028 -0.00070 D117 0.00049 0.00000 -0.00054 0.00002 -0.00052 -0.00002 D118 3.14158 0.00000 0.00021 0.00001 0.00022 -3.14138 D119 -3.14068 -0.00000 -0.00211 0.00002 -0.00208 3.14042 D120 0.00041 -0.00000 -0.00136 0.00001 -0.00135 -0.00094 D121 -0.00056 -0.00000 0.00094 -0.00002 0.00093 0.00036 D122 3.14153 -0.00000 0.00019 -0.00000 0.00019 -3.14147 D123 3.14107 -0.00000 0.00038 -0.00003 0.00035 3.14142 D124 -0.00002 -0.00000 -0.00038 -0.00002 -0.00039 -0.00041 Item Value Threshold Converged? Maximum Force 0.000099 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.174820 0.000006 NO RMS Displacement 0.026307 0.000004 NO Predicted change in Energy=-1.329541D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751795 -1.715525 2.564020 2 9 0 -3.569353 -1.140640 1.733052 3 9 0 -7.010528 -1.112554 -1.437053 4 8 0 -0.873140 0.287393 -1.259259 5 7 0 -2.129176 2.041248 0.727521 6 7 0 1.549816 -1.018154 0.231104 7 7 0 -1.821477 2.741775 -0.386483 8 7 0 -3.481850 3.763221 0.745566 9 7 0 8.658385 0.935943 -1.669891 10 6 0 -1.561071 -0.210859 -0.138829 11 6 0 -0.887112 -1.563035 0.258030 12 6 0 -1.437424 0.802079 1.024213 13 6 0 -3.038100 -0.458433 -0.475937 14 6 0 -0.806230 -2.516258 -0.937507 15 6 0 0.478162 -1.383956 0.867740 16 6 0 -3.969052 -0.906763 0.462742 17 6 0 -3.519176 -0.244735 -1.770051 18 6 0 2.651983 -0.969423 1.056106 19 6 0 -5.304340 -1.133953 0.171943 20 6 0 -4.850913 -0.458727 -2.113287 21 6 0 -3.119961 2.661971 1.386335 22 6 0 2.404491 -1.317215 2.361898 23 6 0 -5.722485 -0.900304 -1.129852 24 6 0 3.948348 -0.565646 0.492117 25 6 0 -2.662953 3.762127 -0.332161 26 6 0 5.115843 -0.534202 1.270931 27 6 0 4.030305 -0.199711 -0.860070 28 6 0 6.327293 -0.149282 0.721079 29 6 0 5.236786 0.186867 -1.421825 30 6 0 6.395239 0.214626 -0.632488 31 6 0 7.642566 0.612137 -1.204290 32 1 0 -1.527600 -2.011404 1.023461 33 1 0 -0.379317 1.026645 1.180949 34 1 0 -1.858979 0.403292 1.946688 35 1 0 -0.152932 -2.104538 -1.708166 36 1 0 -1.797857 -2.680673 -1.366741 37 1 0 -0.405319 -3.482006 -0.618922 38 1 0 -1.071541 1.242648 -1.317266 39 1 0 -2.815329 0.092230 -2.522591 40 1 0 -5.989382 -1.480516 0.936442 41 1 0 -5.210701 -0.289356 -3.121880 42 1 0 -3.533475 2.287000 2.312227 43 1 0 3.087756 -1.361532 3.197903 44 1 0 -2.676785 4.527297 -1.096330 45 1 0 5.085415 -0.814395 2.318547 46 1 0 3.129897 -0.222722 -1.463307 47 1 0 7.222936 -0.129326 1.332684 48 1 0 5.288140 0.468158 -2.468333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437717 0.000000 3 F 8.753618 4.678893 0.000000 4 O 4.611893 4.273495 6.297538 0.000000 5 N 5.077999 3.634503 6.201568 2.932734 0.000000 6 N 2.562355 5.336360 8.721877 3.129912 4.810546 7 N 5.932513 4.756116 6.548725 2.772196 1.351451 8 N 7.158713 5.003062 6.402232 4.786029 2.189804 9 N 9.352563 12.861174 15.803967 9.562385 11.105888 10 C 3.862482 2.898556 5.674065 1.406011 2.478970 11 C 2.833171 3.090069 6.369652 2.392999 3.841094 12 C 3.674509 2.970140 6.386168 2.407813 1.449858 13 C 5.018459 2.372186 4.139058 2.420103 2.919394 14 C 3.915267 4.081551 6.380693 2.822845 5.029251 15 C 1.749908 4.146125 7.840039 3.023830 4.306959 16 C 5.230283 1.352088 3.591956 3.738444 3.485114 17 C 6.260079 3.616198 3.612967 2.746921 3.660012 18 C 2.537950 6.260399 9.980003 4.400795 5.659647 19 C 6.537357 2.333941 2.345294 4.868685 4.524625 20 C 7.405882 4.111171 2.355571 4.136271 4.661322 21 C 5.961536 3.844739 6.111880 4.205472 1.342008 22 C 1.711989 6.009446 10.154630 5.141052 5.874062 23 C 7.498372 3.590258 1.341073 4.994349 5.001443 24 C 3.979064 7.641097 11.140815 5.200167 6.617221 25 C 7.074818 5.396646 6.624554 4.017054 2.090280 26 C 4.702394 8.718598 12.438510 6.553228 7.708342 27 C 4.977018 8.084827 11.093520 4.943723 6.744001 28 C 6.077477 9.997524 13.545586 7.480552 8.735579 29 C 6.294537 9.447942 12.316063 6.112915 7.894037 30 C 6.766950 10.330810 13.495308 7.295716 8.823369 31 C 8.191513 11.722087 14.756080 8.522073 10.062862 32 H 2.767040 2.330345 6.076558 3.305087 4.107733 33 H 3.272888 3.895930 7.443324 2.597108 2.072926 34 H 3.418570 2.314032 6.347122 3.356100 2.059679 35 H 4.384226 4.943988 6.934274 2.538021 5.198620 36 H 4.783631 3.888267 5.443885 3.110638 5.176123 37 H 3.819750 4.585291 7.064873 3.851916 5.940617 38 H 5.209580 4.606903 6.390061 0.977364 2.436700 39 H 6.470392 4.494331 4.497732 2.325122 3.851325 40 H 6.938855 2.570339 2.609907 5.841450 5.229499 41 H 8.361506 5.195100 2.599168 4.755674 5.453934 42 H 5.869169 3.476413 6.140355 4.881733 2.131605 43 H 2.446187 6.819948 11.113962 6.186594 6.700603 44 H 8.007880 6.397467 7.120769 4.610474 3.131572 45 H 4.433120 8.680683 12.669068 7.036975 7.920631 46 H 4.909500 7.479254 10.179426 4.040564 6.130509 47 H 6.775535 10.846960 14.533742 8.511067 9.619751 48 H 7.118390 9.934538 12.442645 6.281394 8.228285 6 7 8 9 10 6 N 0.000000 7 N 5.087641 0.000000 8 N 6.960164 2.254268 0.000000 9 N 7.613411 10.711474 12.696977 0.000000 10 C 3.235150 2.974422 4.501650 10.396951 0.000000 11 C 2.497246 4.451946 5.944691 10.053769 1.562082 12 C 3.586903 2.428987 3.609111 10.449950 1.547256 13 C 4.675699 3.424836 4.417165 11.839660 1.535105 14 C 3.026701 5.383424 7.030187 10.101139 2.553926 15 C 1.299060 4.887031 6.495387 8.873417 2.558870 16 C 5.524850 4.317996 4.703839 12.938155 2.577701 17 C 5.504314 3.703469 4.732170 12.235073 2.548765 18 C 1.377598 5.988815 7.753597 6.865736 4.444448 19 C 6.855389 5.240557 5.256693 14.234975 3.867912 20 C 6.839478 4.733133 5.279415 13.588335 3.844865 21 C 6.056789 2.198934 1.324499 12.290204 3.606857 22 C 2.315209 6.472079 7.941811 7.774524 4.816985 23 C 7.399490 5.388432 5.503281 14.507683 4.332993 24 C 2.454760 6.708342 8.602974 5.395692 5.556768 25 C 6.396545 1.323689 1.353547 11.745192 4.127486 26 C 3.745931 7.848914 9.626223 4.833152 6.831775 27 C 2.830783 6.566581 8.643805 4.833699 5.637712 28 C 4.880502 8.717073 10.560661 3.511187 7.935334 29 C 4.216396 7.577504 9.669669 3.511409 6.929295 30 C 5.073822 8.600083 10.585294 2.591974 7.982958 31 C 6.468369 9.735105 11.725352 1.163410 9.301584 32 H 3.329394 4.966590 6.102673 10.940534 2.143363 33 H 2.967316 2.734655 4.159821 9.477108 2.160966 34 H 4.072299 3.303573 3.919889 11.134554 2.194382 35 H 2.800061 5.293169 7.178655 9.321227 2.834024 36 H 4.064971 5.510391 6.987234 11.068189 2.768360 37 H 3.258169 6.387095 7.988754 10.137728 3.502379 38 H 3.792122 1.917327 4.051932 9.741143 1.934175 39 H 5.279231 3.545531 4.959967 11.536249 2.710599 40 H 7.586223 6.078593 5.815576 15.072800 4.730557 41 H 7.581440 5.306316 5.862546 13.998613 4.714292 42 H 6.410536 3.228125 2.153211 12.896669 4.017132 43 H 3.359326 7.333861 8.685434 7.746335 5.836903 44 H 7.097765 2.103218 2.150470 11.904321 4.961023 45 H 4.110888 8.226098 9.840064 5.633598 7.111873 46 H 2.449571 5.870596 8.030072 5.652376 4.874378 47 H 5.847032 9.643659 11.405659 3.494391 8.906783 48 H 4.844703 7.749199 9.904509 3.494980 7.266316 11 12 13 14 15 11 C 0.000000 12 C 2.546300 0.000000 13 C 2.526975 2.530120 0.000000 14 C 1.531171 3.906163 3.070657 0.000000 15 C 1.505918 2.910791 3.876359 2.488110 0.000000 16 C 3.157682 3.105565 1.395991 3.815051 4.491041 17 C 3.574743 3.638327 1.397080 3.634972 4.922853 18 C 3.676207 4.456735 5.914838 4.280938 2.220994 19 C 4.438854 4.407678 2.451922 4.834733 5.829577 20 C 4.749144 4.804732 2.442787 4.687788 6.175890 21 C 4.910129 2.534021 3.634787 6.129245 5.439205 22 C 3.914248 4.587060 6.197791 4.757364 2.438792 23 C 5.074078 5.089190 2.797996 5.178597 6.532406 24 C 4.942798 5.582144 7.054011 5.334297 3.585096 25 C 5.644404 3.479017 4.239639 6.575103 6.147239 26 C 6.174134 6.692669 8.339309 6.623948 4.732095 27 C 5.223963 5.869426 7.083561 5.363250 4.123770 28 C 7.366190 7.828653 9.446640 7.696794 5.979821 29 C 6.586820 7.134890 8.353733 6.637732 5.509454 30 C 7.548890 8.027476 9.458615 7.707913 6.310146 31 C 8.923293 9.351391 10.758868 9.013333 7.720516 32 H 1.094141 2.814928 2.634677 2.149570 2.107374 33 H 2.795725 1.092971 3.466966 4.149973 2.577667 34 H 2.768128 1.089817 2.828782 4.236819 3.133785 35 H 2.167527 4.190971 3.542915 1.090975 2.748237 36 H 2.172200 4.239828 2.696310 1.092976 3.443058 37 H 2.164167 4.703033 4.011730 1.093113 2.718919 38 H 3.222953 2.410497 2.732922 3.787344 3.751650 39 H 3.766932 3.870701 2.131115 3.654200 4.951823 40 H 5.147836 5.092963 3.427759 5.607986 6.468630 41 H 5.633780 5.711300 3.427798 5.397216 7.034088 42 H 5.103502 2.873569 3.944192 6.408582 5.626339 43 H 4.948033 5.466571 7.199917 5.796391 3.498592 44 H 6.490714 4.462059 5.037156 7.289435 6.982419 45 H 6.362175 6.843662 8.598101 6.943322 4.863745 46 H 4.571193 5.300792 6.250971 4.585833 3.716711 47 H 8.305617 8.715761 10.424407 8.678635 6.876208 48 H 7.049293 7.585683 8.611300 6.956401 6.139674 16 17 18 19 20 16 C 0.000000 17 C 2.371926 0.000000 18 C 6.647866 6.826093 0.000000 19 C 1.385342 2.783677 8.006990 0.000000 20 C 2.759410 1.391807 8.160841 2.425655 0.000000 21 C 3.782835 4.309419 6.827255 4.544810 4.998231 22 C 6.663131 7.301579 1.373793 8.015957 8.567682 23 C 2.368740 2.386252 8.655340 1.387122 1.386280 24 C 7.924799 7.809245 1.470265 9.275652 9.177503 25 C 4.912871 4.342303 7.250063 5.585933 5.076927 26 C 9.128378 9.159417 2.511209 10.495127 10.525914 27 C 8.138763 7.604259 2.482732 9.437873 8.972942 28 C 10.327402 10.157155 3.780579 11.686146 11.536104 29 C 9.460183 8.773506 3.762758 10.742439 10.131958 30 C 10.482155 9.990030 4.273791 11.804488 11.363191 31 C 11.828597 11.208871 5.702335 13.136408 12.572193 32 H 2.737759 3.858912 4.307634 3.969732 4.826428 33 H 4.140058 4.492608 3.631619 5.471940 5.749217 34 H 2.893225 4.121935 4.798569 4.169335 5.116459 35 H 4.550855 3.846335 4.098442 5.569008 4.994382 36 H 3.347814 3.009883 5.347863 4.129809 3.849095 37 H 4.527921 4.636931 4.297195 5.489921 5.580023 38 H 4.022930 2.899696 4.938703 5.077653 4.220424 39 H 3.352802 1.084096 6.620097 3.867715 2.148182 40 H 2.152979 3.867063 8.657294 1.083442 3.411892 41 H 3.843488 2.165800 8.929718 3.401674 1.084156 42 H 3.716240 4.803632 7.102255 4.406778 5.372135 43 H 7.581983 8.341424 2.220573 8.923873 9.594075 44 H 5.799110 4.892425 7.952527 6.368855 5.533668 45 H 9.243155 9.543591 2.745794 10.614002 10.885692 46 H 7.387331 6.656181 2.670843 8.639487 8.010712 47 H 11.252635 11.181827 4.655734 12.620984 12.560297 48 H 9.806998 8.863669 4.630079 11.033515 10.187520 21 22 23 24 25 21 C 0.000000 22 C 6.877878 0.000000 23 C 5.078793 8.855161 0.000000 24 C 7.821645 2.538589 9.811615 0.000000 25 C 2.091035 7.663985 5.633410 7.944707 0.000000 26 C 8.835004 3.025681 11.107076 1.403775 9.029840 27 C 8.022585 3.777984 9.781643 1.403223 7.795804 28 C 9.879085 4.409618 12.214219 2.425936 9.860678 29 C 9.156807 4.959911 11.016933 2.426834 8.739321 30 C 10.030163 5.219096 12.179068 2.803719 9.732719 31 C 11.258114 6.624011 13.450562 4.232282 10.811418 32 H 4.950528 4.211253 4.844416 5.688458 6.038245 33 H 3.198062 3.825952 6.132078 4.662464 3.871351 34 H 2.646829 4.616245 5.107949 6.064624 4.137790 35 H 6.410835 4.870904 5.727526 4.902032 6.527737 36 H 6.153961 5.781133 4.316080 6.399028 6.582433 37 H 7.009907 4.633211 5.932832 5.356676 7.593195 38 H 3.676950 5.672032 5.124319 5.634100 3.138598 39 H 4.687865 7.286377 3.372893 7.434285 4.276605 40 H 5.059267 8.515615 2.162741 9.989639 6.337175 41 H 5.779752 9.440311 2.145544 9.850152 5.539681 42 H 1.081144 6.946386 5.176734 8.211460 3.150650 43 H 7.616174 1.080611 9.826625 2.948785 8.472538 44 H 3.136793 8.481570 6.223847 8.506093 1.081494 45 H 8.960041 2.728014 11.345023 2.165790 9.381259 46 H 7.450009 4.044295 8.884536 2.147357 7.121491 47 H 10.713063 5.068310 13.200091 3.408791 10.753879 48 H 9.506179 5.902044 11.175781 3.409994 8.867545 26 27 28 29 30 26 C 0.000000 27 C 2.414838 0.000000 28 C 1.384960 2.789037 0.000000 29 C 2.790252 1.385860 2.427805 0.000000 30 C 2.412593 2.411718 1.403278 1.402084 0.000000 31 C 3.718217 3.718335 2.452905 2.452744 1.428564 32 H 6.810191 6.141680 8.078260 7.521219 8.394568 33 H 5.713241 5.011435 6.824435 6.246621 7.059926 34 H 7.069913 6.551730 8.295933 7.857709 8.649847 35 H 6.253075 4.674088 7.191493 5.863581 7.029520 36 H 7.704797 6.354475 8.762705 7.596842 8.720591 37 H 6.537914 5.523257 7.630905 6.777804 7.740340 38 H 6.938276 5.321491 7.799684 6.396921 7.568260 39 H 8.814006 7.050667 9.703981 8.127557 9.403299 40 H 11.150489 10.259729 12.390281 11.591740 12.598170 41 H 11.224716 9.514201 12.161960 10.595610 11.880611 42 H 9.157193 8.570763 10.281146 9.760696 10.561508 43 H 2.917333 4.324971 4.254270 5.325200 5.300530 44 H 9.588938 8.208866 10.307608 9.031604 10.055640 45 H 1.084866 3.405099 2.129916 3.875026 3.388677 46 H 3.393679 1.084047 3.873019 2.146733 3.397645 47 H 2.146527 3.873760 1.084728 3.410585 2.159927 48 H 3.875114 2.148187 3.410780 1.084869 2.158767 31 32 33 34 35 31 C 0.000000 32 H 9.794783 0.000000 33 H 8.379247 3.251631 0.000000 34 H 10.012573 2.606322 1.778855 0.000000 35 H 8.270670 3.059440 4.266444 4.749501 0.000000 36 H 9.999528 2.496803 4.716693 4.526962 1.776030 37 H 9.048376 2.473784 4.854704 4.877604 1.774139 38 H 8.737618 4.034334 2.601328 3.460921 3.492892 39 H 10.553472 4.319492 4.530286 4.581029 3.546468 40 H 13.956788 4.494098 6.149672 4.650759 6.437974 41 H 13.026754 5.806422 6.602156 6.115897 5.556483 42 H 11.835326 4.915357 3.580083 2.546746 6.846695 43 H 6.634829 5.143156 4.668200 5.399104 5.926519 44 H 11.037623 6.969129 4.766437 5.190008 7.122178 45 H 4.580872 6.844125 5.877658 7.060145 6.731951 46 H 4.596549 5.574556 4.568106 6.075265 3.791853 47 H 2.676208 8.955987 7.691134 9.118215 8.218981 48 H 2.676165 8.049545 6.763819 8.401067 6.066455 36 37 38 39 40 36 H 0.000000 37 H 1.772154 0.000000 38 H 3.990292 4.822229 0.000000 39 H 3.171787 4.712459 2.411859 0.000000 40 H 4.930914 6.132445 6.056399 4.951066 0.000000 41 H 4.521772 6.288841 4.768261 2.498512 4.300603 42 H 6.420666 7.187380 4.508326 5.358005 4.703024 43 H 6.815081 5.591614 6.668453 8.347688 9.355363 44 H 7.266394 8.338850 3.662587 4.660820 7.155367 45 H 8.027688 6.774440 7.440341 9.310228 11.180567 46 H 5.507595 4.881974 4.452047 6.047064 9.513259 47 H 9.755561 8.558008 8.814924 10.755417 13.287139 48 H 7.831985 7.172140 6.509250 8.112365 11.940365 41 42 43 44 45 41 H 0.000000 42 H 6.243414 0.000000 43 H 10.485877 7.611630 0.000000 44 H 5.807214 4.167866 9.292399 0.000000 45 H 11.656926 9.159911 2.250170 10.022315 0.000000 46 H 8.504168 8.059398 4.798494 7.510986 4.298436 47 H 13.208485 11.067904 4.700753 11.206637 2.451579 48 H 10.546403 10.197197 6.347889 9.044282 4.959865 46 47 48 46 H 0.000000 47 H 4.957747 0.000000 48 H 2.478993 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740407 0.0623308 0.0594980 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3573072179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000046 0.001179 -0.000334 Rot= 1.000000 0.000713 0.000083 -0.000156 Ang= 0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2626. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3199 2886. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3149 591. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957058 A.U. after 9 cycles NFock= 9 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 0.000004464 -0.000009297 0.000002144 2 9 0.000000708 -0.000001029 0.000000219 3 9 0.000000807 0.000002038 -0.000000296 4 8 0.000000159 0.000001959 0.000000753 5 7 -0.000000957 0.000000676 0.000002200 6 7 -0.000004570 -0.000005082 0.000004383 7 7 0.000001245 0.000005884 0.000008504 8 7 0.000004066 -0.000001671 0.000008316 9 7 0.000001080 0.000002697 -0.000000807 10 6 -0.000001449 0.000002635 -0.000001910 11 6 0.000002550 -0.000004970 -0.000002215 12 6 -0.000001757 -0.000002959 0.000002492 13 6 0.000000120 -0.000001511 0.000005793 14 6 -0.000000596 0.000001819 -0.000003458 15 6 -0.000001936 0.000007538 -0.000005641 16 6 0.000002011 -0.000000702 -0.000003900 17 6 -0.000002877 0.000003079 -0.000002647 18 6 0.000008421 -0.000003324 -0.000000050 19 6 -0.000001231 -0.000000366 -0.000000976 20 6 0.000002664 0.000003331 -0.000000319 21 6 -0.000003423 -0.000004697 0.000007689 22 6 -0.000004519 0.000000524 -0.000003993 23 6 -0.000002552 -0.000000320 0.000002231 24 6 -0.000003396 -0.000002365 -0.000002875 25 6 -0.000001141 -0.000001350 -0.000003094 26 6 0.000003466 -0.000000057 -0.000002492 27 6 0.000002479 0.000003397 -0.000005416 28 6 -0.000000477 -0.000002923 0.000002255 29 6 -0.000001371 0.000002239 0.000000046 30 6 0.000000623 0.000002171 -0.000002551 31 6 -0.000003224 0.000001530 0.000000697 32 1 0.000000936 -0.000001772 -0.000003773 33 1 -0.000000184 -0.000001192 0.000001574 34 1 0.000000561 -0.000001784 0.000001713 35 1 -0.000000354 0.000001456 -0.000002583 36 1 0.000000428 0.000001187 -0.000002674 37 1 0.000000236 0.000000545 -0.000004733 38 1 0.000000186 0.000001668 0.000000309 39 1 -0.000001239 0.000003009 0.000000736 40 1 0.000000441 -0.000001558 -0.000000306 41 1 -0.000000823 0.000003751 0.000000359 42 1 0.000000776 -0.000003721 0.000004105 43 1 -0.000007661 -0.000005577 -0.000003781 44 1 -0.000000312 0.000001454 0.000006337 45 1 0.000008446 0.000001678 -0.000001480 46 1 0.000000460 0.000000398 -0.000000152 47 1 -0.000000501 -0.000001739 -0.000000478 48 1 -0.000000782 0.000003304 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009297 RMS 0.000003139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015313 RMS 0.000002574 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.23D-06 DEPred=-1.33D-06 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 8.94D-02 DXNew= 1.0607D-01 2.6806D-01 Trust test= 9.22D-01 RLast= 8.94D-02 DXMaxT set to 1.06D-01 ITU= 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00044 0.00116 0.00266 0.00330 0.00460 Eigenvalues --- 0.00629 0.00979 0.01294 0.01370 0.01493 Eigenvalues --- 0.01772 0.01793 0.01840 0.02004 0.02061 Eigenvalues --- 0.02122 0.02129 0.02146 0.02154 0.02169 Eigenvalues --- 0.02172 0.02184 0.02199 0.02205 0.02214 Eigenvalues --- 0.02229 0.02235 0.02261 0.02267 0.02277 Eigenvalues --- 0.02444 0.02470 0.02505 0.02930 0.03828 Eigenvalues --- 0.04295 0.04842 0.04934 0.05077 0.05388 Eigenvalues --- 0.05571 0.05677 0.05694 0.05771 0.06124 Eigenvalues --- 0.06665 0.07941 0.08755 0.09218 0.12347 Eigenvalues --- 0.13649 0.14990 0.15750 0.15988 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16072 0.16094 0.16171 0.16552 0.16759 Eigenvalues --- 0.17726 0.18654 0.19602 0.20609 0.21963 Eigenvalues --- 0.22461 0.22783 0.23091 0.23499 0.23851 Eigenvalues --- 0.24086 0.24434 0.24741 0.24840 0.25003 Eigenvalues --- 0.25029 0.25334 0.25810 0.25992 0.26274 Eigenvalues --- 0.27296 0.28142 0.29296 0.30464 0.31339 Eigenvalues --- 0.31830 0.32801 0.33700 0.34059 0.34448 Eigenvalues --- 0.34491 0.34510 0.34620 0.34841 0.35116 Eigenvalues --- 0.35401 0.35405 0.35424 0.35458 0.35500 Eigenvalues --- 0.35527 0.35605 0.35878 0.36031 0.36584 Eigenvalues --- 0.37416 0.40611 0.41018 0.41635 0.42225 Eigenvalues --- 0.42853 0.43114 0.44239 0.45152 0.45765 Eigenvalues --- 0.46491 0.46870 0.46912 0.47524 0.47538 Eigenvalues --- 0.47856 0.48046 0.49576 0.50454 0.51863 Eigenvalues --- 0.52599 0.53472 0.55128 0.56546 0.61320 Eigenvalues --- 0.63829 0.64721 1.26104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.39531835D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85212 0.19101 0.22779 -0.45002 0.17912 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00287217 RMS(Int)= 0.00000375 Iteration 2 RMS(Cart)= 0.00000620 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30685 0.00000 0.00003 -0.00001 0.00002 3.30686 R2 3.23519 -0.00000 -0.00003 0.00001 -0.00002 3.23517 R3 2.55508 0.00000 0.00001 -0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00002 0.00001 -0.00000 2.53426 R5 2.65697 0.00000 -0.00002 0.00001 -0.00000 2.65697 R6 1.84695 0.00000 -0.00001 0.00000 -0.00001 1.84694 R7 2.55387 0.00000 -0.00002 0.00001 -0.00000 2.55387 R8 2.73983 0.00000 -0.00001 0.00001 -0.00001 2.73983 R9 2.53603 -0.00000 0.00001 -0.00001 0.00000 2.53603 R10 2.45487 -0.00000 0.00000 -0.00000 -0.00000 2.45487 R11 2.60328 0.00000 0.00002 -0.00000 0.00002 2.60330 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 -0.00000 0.00000 0.00000 2.50294 R14 2.55783 0.00000 0.00001 -0.00000 0.00001 2.55784 R15 2.19853 0.00000 0.00001 -0.00001 0.00000 2.19853 R16 2.95191 0.00001 0.00002 0.00000 0.00002 2.95193 R17 2.92389 0.00000 0.00002 -0.00001 0.00001 2.92390 R18 2.90093 0.00000 -0.00001 -0.00000 -0.00001 2.90092 R19 2.89349 0.00000 -0.00001 0.00000 -0.00001 2.89348 R20 2.84577 0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05946 0.00000 -0.00001 0.00001 -0.00000 2.05945 R24 2.63804 -0.00000 -0.00001 0.00001 -0.00001 2.63803 R25 2.64010 0.00000 0.00001 -0.00001 0.00001 2.64010 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06543 -0.00000 -0.00001 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61792 0.00000 -0.00001 0.00001 0.00000 2.61792 R30 2.63013 -0.00000 -0.00001 0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77840 0.00001 0.00002 -0.00001 0.00001 2.77841 R34 2.62128 -0.00000 0.00001 -0.00001 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 0.00000 0.00001 -0.00001 0.00001 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04206 -0.00001 -0.00001 0.00000 -0.00001 2.04205 R40 2.65275 0.00001 0.00002 -0.00001 0.00001 2.65276 R41 2.65171 0.00000 0.00001 -0.00000 0.00000 2.65171 R42 2.04373 0.00000 -0.00000 0.00000 -0.00000 2.04373 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05010 -0.00000 -0.00001 0.00001 -0.00000 2.05010 R45 2.61890 -0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04855 -0.00000 -0.00001 0.00000 -0.00001 2.04854 R47 2.65181 0.00000 0.00000 -0.00001 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00001 0.00000 -0.00000 2.04984 R49 2.64955 -0.00000 -0.00000 -0.00000 -0.00000 2.64955 R50 2.05011 0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69959 -0.00000 -0.00002 0.00001 -0.00000 2.69959 A1 1.56322 -0.00000 -0.00001 0.00001 -0.00001 1.56322 A2 1.86955 0.00000 -0.00000 0.00001 0.00001 1.86956 A3 2.09795 0.00000 0.00002 -0.00001 0.00001 2.09796 A4 1.91028 0.00000 -0.00000 0.00001 0.00001 1.91029 A5 2.27458 -0.00000 -0.00002 -0.00000 -0.00002 2.27456 A6 1.95679 0.00001 0.00000 0.00001 0.00001 1.95680 A7 1.79364 0.00000 -0.00001 0.00000 -0.00000 1.79363 A8 1.79182 0.00000 -0.00002 0.00002 0.00000 1.79182 A9 1.87351 -0.00000 -0.00001 -0.00000 -0.00001 1.87350 A10 1.90488 0.00000 0.00002 -0.00003 -0.00001 1.90488 A11 1.93149 0.00000 0.00002 -0.00001 0.00001 1.93150 A12 1.91904 -0.00000 -0.00003 0.00004 0.00001 1.91905 A13 1.90849 0.00000 -0.00001 0.00002 0.00000 1.90850 A14 1.92574 -0.00000 0.00001 -0.00001 -0.00001 1.92574 A15 1.94262 0.00000 0.00002 -0.00001 0.00001 1.94263 A16 1.97260 -0.00000 -0.00001 0.00001 -0.00001 1.97259 A17 1.85448 -0.00000 -0.00004 0.00003 -0.00001 1.85447 A18 1.92013 0.00000 -0.00001 0.00002 0.00002 1.92014 A19 1.89867 -0.00000 0.00002 -0.00002 -0.00001 1.89867 A20 1.87151 -0.00000 0.00002 -0.00002 -0.00000 1.87151 A21 1.94721 0.00000 0.00000 -0.00001 -0.00001 1.94720 A22 1.89192 -0.00000 0.00000 -0.00001 -0.00001 1.89191 A23 1.87696 -0.00000 -0.00001 -0.00000 -0.00001 1.87696 A24 1.89618 -0.00000 -0.00001 0.00001 0.00000 1.89618 A25 1.94528 -0.00000 0.00002 0.00000 0.00002 1.94530 A26 1.90527 0.00000 -0.00001 0.00000 -0.00000 1.90527 A27 2.14812 -0.00000 0.00000 -0.00001 -0.00000 2.14811 A28 2.10605 0.00000 0.00001 0.00000 0.00001 2.10606 A29 2.02901 -0.00000 -0.00001 0.00001 -0.00000 2.02900 A30 1.92649 0.00000 0.00003 -0.00001 0.00002 1.92651 A31 1.93089 0.00000 -0.00000 -0.00000 -0.00000 1.93088 A32 1.91965 0.00000 -0.00001 0.00001 -0.00000 1.91965 A33 1.89932 -0.00000 -0.00000 -0.00000 -0.00000 1.89932 A34 1.89618 -0.00000 -0.00001 -0.00000 -0.00001 1.89617 A35 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 -0.00000 -0.00000 1.98167 A37 2.10796 -0.00000 -0.00001 0.00000 -0.00001 2.10795 A38 2.19317 0.00000 0.00001 -0.00000 0.00001 2.19318 A39 2.08306 -0.00000 -0.00002 0.00001 -0.00001 2.08306 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 0.00000 0.00001 -0.00001 0.00001 2.15833 A42 2.13460 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05667 0.00000 0.00001 0.00000 0.00001 2.05668 A44 2.09189 -0.00000 -0.00001 0.00000 -0.00001 2.09188 A45 1.99999 -0.00001 -0.00002 -0.00000 -0.00002 1.99997 A46 2.07764 -0.00001 0.00003 0.00000 0.00003 2.07767 A47 2.20555 0.00002 -0.00000 -0.00000 -0.00001 2.20554 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00002 -0.00002 0.00000 2.11038 A50 2.12409 0.00000 -0.00002 0.00002 0.00000 2.12409 A51 2.06645 0.00000 0.00001 -0.00000 0.00000 2.06645 A52 2.12109 0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00001 0.00000 -0.00000 2.09564 A54 1.92708 -0.00000 0.00001 -0.00002 -0.00001 1.92707 A55 2.14406 0.00000 -0.00003 0.00002 -0.00001 2.14405 A56 2.21202 0.00000 0.00002 -0.00001 0.00001 2.21203 A57 1.92307 0.00001 0.00003 -0.00001 0.00002 1.92309 A58 2.10542 -0.00001 -0.00007 0.00001 -0.00006 2.10536 A59 2.25470 0.00000 0.00003 -0.00000 0.00003 2.25473 A60 2.06900 0.00000 0.00001 -0.00000 0.00000 2.06901 A61 2.08491 -0.00000 0.00000 -0.00001 -0.00000 2.08491 A62 2.12928 -0.00000 -0.00001 0.00001 -0.00000 2.12927 A63 2.12544 0.00001 0.00002 -0.00001 0.00000 2.12545 A64 2.08606 -0.00001 0.00001 0.00002 0.00002 2.08608 A65 2.07168 -0.00001 -0.00002 -0.00000 -0.00003 2.07166 A66 2.00193 -0.00000 0.00002 -0.00002 -0.00000 2.00193 A67 2.12294 0.00000 -0.00001 0.00001 0.00000 2.12294 A68 2.15831 0.00000 -0.00001 0.00000 -0.00000 2.15831 A69 2.11000 0.00000 0.00001 0.00000 0.00001 2.11001 A70 2.10208 0.00001 0.00005 -0.00001 0.00004 2.10211 A71 2.07111 -0.00001 -0.00005 0.00001 -0.00005 2.07106 A72 2.11087 0.00000 0.00002 -0.00000 0.00002 2.11088 A73 2.07394 -0.00000 0.00000 0.00001 0.00001 2.07395 A74 2.09838 -0.00000 -0.00002 -0.00000 -0.00003 2.09836 A75 2.09137 0.00000 -0.00000 0.00001 0.00001 2.09138 A76 2.09844 -0.00000 -0.00000 -0.00001 -0.00001 2.09844 A77 2.09337 0.00000 0.00001 -0.00000 0.00000 2.09337 A78 2.09049 0.00000 -0.00001 0.00001 -0.00000 2.09049 A79 2.09966 -0.00000 -0.00000 -0.00001 -0.00001 2.09965 A80 2.09304 0.00000 0.00001 0.00000 0.00001 2.09305 A81 2.09196 0.00000 0.00001 -0.00001 -0.00001 2.09195 A82 2.09500 0.00000 -0.00001 0.00001 0.00000 2.09500 A83 2.09623 -0.00000 0.00000 0.00001 0.00001 2.09623 A84 3.14155 -0.00000 0.00001 -0.00002 -0.00000 3.14154 A85 3.14150 0.00000 0.00003 -0.00000 0.00003 3.14153 D1 0.00694 0.00000 0.00008 0.00005 0.00013 0.00707 D2 3.12055 0.00000 0.00013 0.00002 0.00016 3.12070 D3 -0.00369 -0.00000 -0.00003 -0.00005 -0.00008 -0.00377 D4 3.13919 -0.00000 0.00044 0.00001 0.00045 3.13964 D5 -2.80468 0.00000 -0.00008 0.00004 -0.00004 -2.80472 D6 -0.72543 -0.00000 -0.00011 0.00007 -0.00004 -0.72546 D7 1.39703 -0.00000 -0.00007 0.00003 -0.00005 1.39699 D8 3.11404 -0.00000 -0.00005 -0.00005 -0.00010 3.11394 D9 -0.00126 -0.00000 -0.00003 0.00001 -0.00002 -0.00128 D10 -0.98106 -0.00000 -0.00013 0.00001 -0.00011 -0.98117 D11 1.10611 -0.00000 -0.00014 0.00001 -0.00012 1.10599 D12 -3.11927 -0.00000 -0.00015 0.00001 -0.00013 -3.11940 D13 2.12802 -0.00000 -0.00015 -0.00007 -0.00022 2.12780 D14 -2.06800 0.00000 -0.00016 -0.00006 -0.00022 -2.06822 D15 -0.01020 -0.00000 -0.00017 -0.00007 -0.00024 -0.01043 D16 -0.00371 0.00000 0.00005 -0.00008 -0.00002 -0.00373 D17 -3.13848 0.00000 0.00001 0.00001 0.00002 -3.13846 D18 -3.11549 -0.00000 0.00008 -0.00001 0.00007 -3.11542 D19 0.03292 0.00000 0.00003 0.00008 0.00011 0.03303 D20 -0.00810 -0.00000 -0.00011 -0.00004 -0.00014 -0.00825 D21 -3.12011 -0.00000 -0.00016 -0.00001 -0.00017 -3.12028 D22 0.00526 0.00000 0.00009 -0.00000 0.00008 0.00534 D23 -3.13646 0.00000 -0.00019 0.00002 -0.00017 -3.13663 D24 0.00591 0.00000 0.00000 0.00005 0.00005 0.00597 D25 -3.14026 0.00000 0.00001 -0.00003 -0.00002 -3.14028 D26 0.00679 0.00000 -0.00005 0.00010 0.00005 0.00684 D27 3.14124 0.00000 -0.00000 0.00001 0.00001 3.14125 D28 -0.00807 -0.00000 0.00003 -0.00010 -0.00007 -0.00814 D29 3.13821 0.00000 0.00002 -0.00002 0.00001 3.13822 D30 -0.92425 0.00000 0.00001 -0.00007 -0.00006 -0.92431 D31 1.24681 0.00000 0.00001 -0.00004 -0.00003 1.24678 D32 -2.98858 0.00000 0.00000 -0.00005 -0.00005 -2.98863 D33 -2.99439 -0.00000 0.00001 -0.00006 -0.00005 -2.99444 D34 -0.82332 0.00000 0.00001 -0.00003 -0.00003 -0.82335 D35 1.22448 -0.00000 -0.00000 -0.00004 -0.00004 1.22443 D36 1.17192 0.00000 0.00002 -0.00007 -0.00005 1.17187 D37 -2.94020 0.00000 0.00002 -0.00005 -0.00003 -2.94023 D38 -0.89241 0.00000 0.00002 -0.00006 -0.00004 -0.89245 D39 1.15728 0.00000 0.00005 0.00001 0.00006 1.15734 D40 -0.92737 0.00000 0.00006 0.00002 0.00008 -0.92730 D41 -3.02738 0.00000 0.00006 0.00001 0.00006 -3.02731 D42 -3.07518 0.00000 0.00004 0.00001 0.00005 -3.07512 D43 1.12335 -0.00000 0.00004 0.00003 0.00007 1.12342 D44 -0.97665 0.00000 0.00004 0.00001 0.00006 -0.97659 D45 -0.96866 -0.00000 0.00001 0.00005 0.00006 -0.96860 D46 -3.05331 -0.00000 0.00001 0.00006 0.00008 -3.05324 D47 1.12987 -0.00000 0.00001 0.00005 0.00006 1.12993 D48 -3.09941 0.00000 -0.00002 0.00005 0.00003 -3.09938 D49 0.04721 -0.00000 -0.00000 0.00002 0.00001 0.04722 D50 1.12354 0.00000 -0.00001 0.00004 0.00003 1.12357 D51 -2.01303 -0.00000 0.00000 0.00001 0.00002 -2.01302 D52 -0.98928 0.00000 0.00003 -0.00000 0.00002 -0.98926 D53 2.15733 0.00000 0.00004 -0.00004 0.00001 2.15734 D54 1.12787 -0.00000 0.00001 -0.00001 -0.00001 1.12787 D55 -0.97538 -0.00000 -0.00001 -0.00001 -0.00001 -0.97539 D56 -3.06323 -0.00000 0.00000 -0.00001 -0.00001 -3.06324 D57 -1.07249 0.00000 0.00001 -0.00003 -0.00002 -1.07251 D58 3.10744 -0.00000 -0.00000 -0.00002 -0.00003 3.10742 D59 1.01959 0.00000 0.00001 -0.00003 -0.00002 1.01957 D60 -3.11778 0.00000 -0.00002 -0.00000 -0.00002 -3.11780 D61 1.06215 -0.00000 -0.00003 0.00000 -0.00003 1.06213 D62 -1.02569 0.00000 -0.00002 0.00000 -0.00002 -1.02571 D63 1.92956 -0.00000 -0.00061 0.00003 -0.00059 1.92897 D64 -1.24361 -0.00000 -0.00055 -0.00001 -0.00056 -1.24417 D65 -2.17034 0.00000 -0.00059 0.00003 -0.00056 -2.17090 D66 0.93968 -0.00000 -0.00053 -0.00000 -0.00054 0.93914 D67 -0.10821 -0.00000 -0.00057 0.00000 -0.00056 -0.10877 D68 3.00181 -0.00000 -0.00051 -0.00003 -0.00054 3.00127 D69 -0.00120 0.00000 0.00000 -0.00001 -0.00000 -0.00120 D70 3.14145 -0.00000 0.00001 -0.00003 -0.00002 3.14144 D71 3.13558 0.00000 -0.00001 0.00002 0.00001 3.13559 D72 -0.00496 0.00000 -0.00000 0.00000 0.00000 -0.00496 D73 3.14116 0.00000 -0.00001 0.00002 0.00001 3.14118 D74 0.00787 0.00000 -0.00002 0.00003 0.00001 0.00789 D75 0.00426 -0.00000 0.00001 -0.00001 -0.00000 0.00426 D76 -3.12903 -0.00000 -0.00000 -0.00000 -0.00000 -3.12903 D77 -3.13844 -0.00000 0.00001 -0.00002 -0.00001 -3.13845 D78 0.00316 -0.00000 0.00001 -0.00002 -0.00001 0.00315 D79 0.00211 0.00000 -0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00001 0.00001 -3.13947 D81 -0.00085 0.00000 -0.00001 0.00001 0.00000 -0.00085 D82 -3.14099 0.00000 -0.00000 0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00787 0.00000 0.00001 -0.00001 0.00000 -0.00787 D85 0.00006 0.00000 -0.00002 0.00004 0.00002 0.00008 D86 3.14022 0.00000 -0.00054 -0.00003 -0.00057 3.13965 D87 -3.14139 0.00000 0.00027 0.00002 0.00029 -3.14110 D88 -0.00123 -0.00000 -0.00025 -0.00005 -0.00030 -0.00153 D89 -3.10826 -0.00000 -0.00433 -0.00001 -0.00434 -3.11260 D90 0.03374 -0.00000 -0.00436 -0.00000 -0.00436 0.02938 D91 0.03319 -0.00000 -0.00464 0.00001 -0.00463 0.02856 D92 -3.10800 -0.00000 -0.00466 0.00002 -0.00464 -3.11264 D93 -3.14145 0.00000 -0.00001 0.00001 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 -0.00001 0.00001 -0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 -0.00001 -0.00001 -3.13994 D97 3.14086 -0.00000 0.00001 -0.00002 -0.00001 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 0.00001 -0.00001 -0.00000 -0.00216 D100 3.13790 0.00000 -0.00000 0.00001 0.00000 3.13790 D101 -3.14023 -0.00000 -0.00027 -0.00000 -0.00027 -3.14050 D102 0.00373 -0.00000 -0.00061 -0.00001 -0.00062 0.00311 D103 0.00096 -0.00000 -0.00025 -0.00001 -0.00026 0.00070 D104 -3.13826 -0.00000 -0.00059 -0.00002 -0.00061 -3.13887 D105 3.14058 -0.00000 0.00023 0.00000 0.00023 3.14082 D106 0.00018 -0.00000 0.00016 0.00001 0.00017 0.00034 D107 -0.00062 0.00000 0.00021 0.00001 0.00022 -0.00040 D108 -3.14102 -0.00000 0.00013 0.00002 0.00015 -3.14087 D109 -0.00064 0.00000 0.00012 -0.00000 0.00012 -0.00053 D110 -3.14109 -0.00000 -0.00004 -0.00001 -0.00004 -3.14113 D111 3.13862 0.00000 0.00045 0.00001 0.00046 3.13908 D112 -0.00182 0.00000 0.00030 0.00000 0.00030 -0.00152 D113 -0.00004 -0.00000 -0.00004 -0.00001 -0.00004 -0.00008 D114 -3.14109 -0.00000 -0.00010 -0.00001 -0.00010 -3.14119 D115 3.14035 0.00000 0.00004 -0.00001 0.00003 3.14038 D116 -0.00070 0.00000 -0.00003 -0.00001 -0.00004 -0.00074 D117 -0.00002 -0.00000 0.00006 0.00001 0.00006 0.00004 D118 -3.14138 -0.00000 -0.00001 0.00001 -0.00000 -3.14138 D119 3.14042 0.00000 0.00021 0.00001 0.00022 3.14064 D120 -0.00094 0.00000 0.00014 0.00002 0.00016 -0.00078 D121 0.00036 -0.00000 -0.00010 -0.00001 -0.00010 0.00026 D122 -3.14147 -0.00000 -0.00003 -0.00001 -0.00004 -3.14150 D123 3.14142 0.00000 -0.00003 -0.00000 -0.00004 3.14138 D124 -0.00041 0.00000 0.00004 -0.00001 0.00003 -0.00038 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.019278 0.000006 NO RMS Displacement 0.002872 0.000004 NO Predicted change in Energy=-5.440919D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751768 -1.715432 2.563408 2 9 0 -3.569308 -1.141577 1.732545 3 9 0 -7.010458 -1.112268 -1.437577 4 8 0 -0.873285 0.288560 -1.258903 5 7 0 -2.129742 2.041031 0.728863 6 7 0 1.549991 -1.018006 0.230574 7 7 0 -1.822125 2.742330 -0.384676 8 7 0 -3.482940 3.762576 0.747812 9 7 0 8.659374 0.933602 -1.670194 10 6 0 -1.561163 -0.210453 -0.138782 11 6 0 -0.886974 -1.562753 0.257310 12 6 0 -1.437717 0.801848 1.024842 13 6 0 -3.038138 -0.458079 -0.476056 14 6 0 -0.805967 -2.515307 -0.938745 15 6 0 0.478273 -1.383784 0.867112 16 6 0 -3.969031 -0.907071 0.462359 17 6 0 -3.519235 -0.243735 -1.770059 18 6 0 2.652076 -0.969177 1.055700 19 6 0 -5.304284 -1.134304 0.171426 20 6 0 -4.850935 -0.457741 -2.113425 21 6 0 -3.120802 2.661035 1.387939 22 6 0 2.404439 -1.316972 2.361463 23 6 0 -5.722453 -0.899998 -1.130243 24 6 0 3.948558 -0.565622 0.491810 25 6 0 -2.663944 3.762372 -0.329847 26 6 0 5.114963 -0.529178 1.272048 27 6 0 4.031785 -0.205035 -0.861737 28 6 0 6.326607 -0.144871 0.722193 29 6 0 5.238461 0.180920 -1.423501 30 6 0 6.395847 0.213496 -0.632786 31 6 0 7.643378 0.610354 -1.204588 32 1 0 -1.527384 -2.011643 1.022501 33 1 0 -0.379659 1.026565 1.181681 34 1 0 -1.859164 0.402462 1.947106 35 1 0 -0.152763 -2.103077 -1.709209 36 1 0 -1.797581 -2.679657 -1.368032 37 1 0 -0.404885 -3.481162 -0.620696 38 1 0 -1.071868 1.243805 -1.316397 39 1 0 -2.815442 0.093759 -2.522413 40 1 0 -5.989279 -1.481390 0.935728 41 1 0 -5.210740 -0.287862 -3.121926 42 1 0 -3.534292 2.285365 2.313558 43 1 0 3.087666 -1.361698 3.197472 44 1 0 -2.677919 4.528011 -1.093543 45 1 0 5.083503 -0.804624 2.320891 46 1 0 3.132218 -0.231765 -1.466066 47 1 0 7.221377 -0.120990 1.334932 48 1 0 5.290789 0.457956 -2.471093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437493 0.000000 3 F 8.753505 4.678894 0.000000 4 O 4.611599 4.273475 6.297550 0.000000 5 N 5.077369 3.634380 6.201464 2.932754 0.000000 6 N 2.562358 5.336516 8.721978 3.130164 4.811074 7 N 5.931928 4.756049 6.548689 2.772284 1.351450 8 N 7.158052 5.002787 6.401829 4.786020 2.189800 9 N 9.352594 12.861790 15.804535 9.563306 11.107965 10 C 3.862182 2.898534 5.674060 1.406009 2.478965 11 C 2.833174 3.090085 6.369666 2.393000 3.841106 12 C 3.673926 2.970088 6.386141 2.407807 1.449854 13 C 5.018233 2.372178 4.139060 2.420105 2.919343 14 C 3.915536 4.081541 6.380679 2.822889 5.029265 15 C 1.749917 4.146148 7.840051 3.023803 4.306996 16 C 5.230086 1.352089 3.591955 3.738438 3.485013 17 C 6.259896 3.616194 3.612967 2.746938 3.659981 18 C 2.537962 6.260468 9.980054 4.400847 5.659854 19 C 6.537205 2.333942 2.345295 4.868689 4.524511 20 C 7.405730 4.111165 2.355571 4.136287 4.661261 21 C 5.960871 3.844446 6.111528 4.205441 1.342008 22 C 1.711979 6.009322 10.154551 5.140842 5.873701 23 C 7.498235 3.590257 1.341071 4.994362 5.001349 24 C 3.979077 7.641299 11.140979 5.200461 6.617897 25 C 7.074203 5.396467 6.624301 4.017085 2.090276 26 C 4.702370 8.718008 12.438164 6.552368 7.706282 27 C 4.977091 8.086039 11.094404 4.945816 6.748276 28 C 6.077464 9.997168 13.545397 7.480043 8.734303 29 C 6.294602 9.449149 12.317003 6.114910 7.898297 30 C 6.766982 10.331279 13.495717 7.296433 8.824944 31 C 8.191543 11.722642 14.756579 8.522914 10.064737 32 H 2.767069 2.330372 6.076592 3.305084 4.107703 33 H 3.272284 3.895914 7.443294 2.597069 2.072915 34 H 3.417933 2.314019 6.347151 3.356102 2.059670 35 H 4.384485 4.943979 6.934225 2.538081 5.198680 36 H 4.783841 3.888224 5.443863 3.110715 5.176118 37 H 3.820231 4.585299 7.064881 3.851949 5.940627 38 H 5.209186 4.606875 6.390041 0.977360 2.436750 39 H 6.470219 4.494333 4.497725 2.325162 3.851343 40 H 6.938720 2.570341 2.609911 5.841449 5.229367 41 H 8.361368 5.195095 2.599166 4.755694 5.453885 42 H 5.868484 3.476022 6.139923 4.881666 2.131601 43 H 2.446137 6.819807 11.113866 6.186417 6.700294 44 H 8.007286 6.397309 7.120534 4.610530 3.131569 45 H 4.433093 8.679333 12.668253 7.035148 7.916009 46 H 4.909631 7.481265 10.180864 4.044467 6.137714 47 H 6.775488 10.846131 14.533223 8.509951 9.616916 48 H 7.118465 9.936317 12.444053 6.284419 8.234690 6 7 8 9 10 6 N 0.000000 7 N 5.088205 0.000000 8 N 6.960740 2.254270 0.000000 9 N 7.613476 10.713817 12.699828 0.000000 10 C 3.235405 2.974474 4.501581 10.397763 0.000000 11 C 2.497251 4.452010 5.944642 10.053846 1.562094 12 C 3.587357 2.428988 3.609099 10.451403 1.547259 13 C 4.675871 3.424859 4.416971 11.840377 1.535098 14 C 3.026509 5.383523 7.030112 10.100627 2.553941 15 C 1.299059 4.887087 6.495418 8.873479 2.558873 16 C 5.525001 4.317963 4.703549 12.938797 2.577688 17 C 5.504460 3.703519 4.731968 12.235792 2.548768 18 C 1.377609 5.989027 7.753883 6.865763 4.444528 19 C 6.855516 5.240512 5.256325 14.235573 3.867904 20 C 6.839597 4.733151 5.279125 13.588993 3.844862 21 C 6.057321 2.198939 1.324500 12.292630 3.606770 22 C 2.315200 6.471712 7.941468 7.774546 4.816805 23 C 7.399607 5.388412 5.502918 14.508293 4.332989 24 C 2.454795 6.709066 8.603836 5.395713 5.557052 25 C 6.397135 1.323688 1.353552 11.748021 4.127465 26 C 3.746018 7.846700 9.623820 4.833153 6.831010 27 C 2.830790 6.571363 8.648912 4.833702 5.639483 28 C 4.880585 8.715671 10.559167 3.511185 7.934891 29 C 4.216421 7.582339 9.675004 3.511414 6.930986 30 C 5.073885 8.601839 10.587372 2.591973 7.983595 31 C 6.468432 9.737214 11.727886 1.163411 9.302325 32 H 3.329368 4.966616 6.102562 10.940526 2.143363 33 H 2.967899 2.734600 4.159850 9.478710 2.160970 34 H 4.072658 3.303568 3.919863 11.135825 2.194401 35 H 2.799912 5.293310 7.178643 9.320767 2.834054 36 H 4.064832 5.510494 6.987103 11.067739 2.768379 37 H 3.257812 6.387185 7.988678 10.136685 3.502393 38 H 3.792500 1.917438 4.051967 9.742610 1.934180 39 H 5.279391 3.545635 4.959853 11.537028 2.710619 40 H 7.586340 6.078524 5.815173 15.073356 4.730546 41 H 7.581547 5.306347 5.862271 13.999269 4.714292 42 H 6.411007 3.228126 2.153219 12.898955 4.017003 43 H 3.359322 7.333545 8.685153 7.746386 5.836743 44 H 7.098367 2.103219 2.150473 11.907414 4.961023 45 H 4.111042 8.221233 9.834523 5.633565 7.110177 46 H 2.449532 5.878790 8.038429 5.652362 4.877496 47 H 5.847124 9.640569 11.402157 3.494393 8.905776 48 H 4.844693 7.756614 9.912628 3.495002 7.268817 11 12 13 14 15 11 C 0.000000 12 C 2.546323 0.000000 13 C 2.526982 2.530110 0.000000 14 C 1.531166 3.906187 3.070644 0.000000 15 C 1.505917 2.910821 3.876361 2.488119 0.000000 16 C 3.157696 3.105534 1.395986 3.815035 4.491057 17 C 3.574750 3.638328 1.397083 3.634962 4.922850 18 C 3.676225 4.456892 5.914899 4.280933 2.221010 19 C 4.438871 4.407646 2.451923 4.834718 5.829595 20 C 4.749150 4.804720 2.442787 4.687773 6.175889 21 C 4.910060 2.534007 3.634581 6.129146 5.439224 22 C 3.914239 4.586733 6.197649 4.757530 2.438783 23 C 5.074092 5.089168 2.797999 5.178583 6.532417 24 C 4.942836 5.582657 7.054237 5.334161 3.585125 25 C 5.644407 3.479011 4.239529 6.575111 6.147289 26 C 6.174238 6.691066 8.338704 6.624933 4.732148 27 C 5.223969 5.872686 7.084956 5.361636 4.123812 28 C 7.366291 7.827681 9.446287 7.697486 5.979876 29 C 6.586841 7.138017 8.355122 6.636245 5.509501 30 C 7.548961 8.028612 9.459157 7.707536 6.310205 31 C 8.923365 9.352717 10.759512 9.012872 7.720574 32 H 1.094140 2.814920 2.634694 2.149559 2.107370 33 H 2.795782 1.092970 3.466954 4.150037 2.577748 34 H 2.768146 1.089816 2.828821 4.236831 3.133795 35 H 2.167537 4.191030 3.542891 1.090974 2.748276 36 H 2.172192 4.239838 2.696297 1.092976 3.443061 37 H 2.164162 4.703053 4.011729 1.093114 2.718922 38 H 3.222966 2.410512 2.732911 3.787380 3.751649 39 H 3.766946 3.870727 2.131125 3.654206 4.951825 40 H 5.147853 5.092920 3.427760 5.607973 6.468652 41 H 5.633785 5.711292 3.427798 5.397204 7.034084 42 H 5.103377 2.873541 3.943932 6.408407 5.626325 43 H 4.948003 5.466291 7.199778 5.796506 3.498571 44 H 6.490739 4.462056 5.037076 7.289478 6.982480 45 H 6.362367 6.840088 8.596747 6.945324 4.863851 46 H 4.571155 5.306344 6.253370 4.582787 3.716759 47 H 8.305739 8.713649 10.423576 8.679897 6.876260 48 H 7.049270 7.590298 8.613381 6.954051 6.139702 16 17 18 19 20 16 C 0.000000 17 C 2.371923 0.000000 18 C 6.647930 6.826145 0.000000 19 C 1.385343 2.783680 8.007051 0.000000 20 C 2.759404 1.391805 8.160887 2.425655 0.000000 21 C 3.782534 4.309221 6.827513 4.544457 4.997966 22 C 6.663013 7.301454 1.373792 8.015861 8.567575 23 C 2.368737 2.386255 8.655395 1.387121 1.386283 24 C 7.925003 7.809456 1.470270 9.275836 9.177689 25 C 4.912691 4.342191 7.250335 5.585705 5.076754 26 C 9.127834 9.158891 2.511219 10.494677 10.525477 27 C 8.139972 7.605554 2.482755 9.438917 8.974035 28 C 10.327082 10.156855 3.780593 11.685886 11.535859 29 C 9.461401 8.774832 3.762785 10.743513 10.133104 30 C 10.482639 9.990561 4.273818 11.804930 11.363668 31 C 11.829173 11.209512 5.702361 13.136940 12.572775 32 H 2.737788 3.858933 4.307635 3.969764 4.826451 33 H 4.140044 4.492591 3.631841 5.471919 5.749191 34 H 2.893250 4.121981 4.798675 4.169358 5.116498 35 H 4.550829 3.846296 4.098484 5.568974 4.994331 36 H 3.347774 3.009890 5.347865 4.129772 3.849090 37 H 4.527923 4.636933 4.297136 5.489927 5.580024 38 H 4.022909 2.899688 4.938814 5.077633 4.220410 39 H 3.352803 1.084095 6.620157 3.867717 2.148175 40 H 2.152980 3.867065 8.657354 1.083442 3.411894 41 H 3.843482 2.165797 8.929760 3.401673 1.084156 42 H 3.715856 4.803385 7.102492 4.406329 5.371811 43 H 7.581854 8.341304 2.220585 8.923760 9.593964 44 H 5.798958 4.892345 7.952808 6.368653 5.533523 45 H 9.241916 9.542409 2.745838 10.612964 10.884693 46 H 7.389357 6.658407 2.670883 8.641210 8.012545 47 H 11.251868 11.181090 4.655739 12.620330 12.559668 48 H 9.808808 8.865684 4.630096 11.035115 10.189259 21 22 23 24 25 21 C 0.000000 22 C 6.877541 0.000000 23 C 5.078462 8.855069 0.000000 24 C 7.822418 2.538589 9.811795 0.000000 25 C 2.091041 7.663641 5.633187 7.945555 0.000000 26 C 8.832821 3.025622 11.106669 1.403781 9.027451 27 C 8.027135 3.778053 9.782649 1.403225 7.801026 28 C 9.877746 4.409584 12.213991 2.425948 9.859175 29 C 9.161465 4.959972 11.017986 2.426848 8.744763 30 C 10.031968 5.219119 12.179512 2.803741 9.734788 31 C 11.260287 6.624032 13.451101 4.232302 10.813939 32 H 4.950398 4.211249 4.844447 5.688457 6.038200 33 H 3.198109 3.825605 6.132054 4.663094 3.871345 34 H 2.646800 4.615891 5.107982 6.065040 4.137775 35 H 6.410799 4.871100 5.727482 4.901947 6.527799 36 H 6.153802 5.781264 4.316058 6.398927 6.582412 37 H 7.009807 4.633497 5.932838 5.356352 7.593202 38 H 3.676969 5.671767 5.124303 5.634564 3.138657 39 H 4.687749 7.286259 3.372892 7.434516 4.276565 40 H 5.058887 8.515530 2.162741 9.989810 6.336922 41 H 5.779508 9.440210 2.145545 9.850329 5.539519 42 H 1.081144 6.946053 5.176326 8.212183 3.150658 43 H 7.615895 1.080606 9.826519 2.948809 8.472254 44 H 3.136797 8.481230 6.223649 8.506976 1.081494 45 H 8.954988 2.727917 11.344078 2.165816 9.375863 46 H 7.457473 4.044419 8.886198 2.147359 7.130191 47 H 10.709955 5.068238 13.199495 3.408796 10.750421 48 H 9.513178 5.902118 11.177362 3.409999 8.875916 26 27 28 29 30 26 C 0.000000 27 C 2.414826 0.000000 28 C 1.384960 2.789025 0.000000 29 C 2.790247 1.385860 2.427797 0.000000 30 C 2.412596 2.411716 1.403277 1.402082 0.000000 31 C 3.718218 3.718334 2.452904 2.452746 1.428562 32 H 6.810341 6.141542 8.078378 7.521098 8.394570 33 H 5.711338 5.015300 6.823298 6.250229 7.061222 34 H 7.068388 6.554535 8.294988 7.860429 8.650824 35 H 6.254118 4.672389 7.192254 5.862045 7.029189 36 H 7.705702 6.353078 8.763367 7.595516 8.720274 37 H 6.539527 5.520431 7.631984 6.775153 7.739548 38 H 6.936887 5.324765 7.798826 6.400113 7.569387 39 H 8.813474 7.052067 9.703683 8.128995 9.403876 40 H 11.150068 10.260687 12.390034 11.592730 12.598581 41 H 11.224321 9.515229 12.161746 10.596707 11.881079 42 H 9.155109 8.574970 10.279874 9.765014 10.563202 43 H 2.917238 4.325090 4.254222 5.325314 5.300582 44 H 9.586459 8.214352 10.306028 9.037431 10.057861 45 H 1.084865 3.405105 2.129887 3.875020 3.388661 46 H 3.393671 1.084043 3.873002 2.146714 3.397630 47 H 2.146520 3.873746 1.084727 3.410579 2.159928 48 H 3.875107 2.148180 3.410776 1.084867 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794777 0.000000 33 H 8.380730 3.251664 0.000000 34 H 10.013725 2.606315 1.778852 0.000000 35 H 8.270258 3.059441 4.266543 4.749544 0.000000 36 H 9.999130 2.496777 4.716739 4.526963 1.776027 37 H 9.047429 2.473779 4.854771 4.877609 1.774132 38 H 8.738951 4.034337 2.601296 3.460946 3.492946 39 H 10.554168 4.319517 4.530285 4.581088 3.546442 40 H 13.957281 4.494131 6.149648 4.650768 6.437943 41 H 13.027330 5.806445 6.602128 6.115938 5.556429 42 H 11.837370 4.915159 3.580144 2.546697 6.846592 43 H 6.634880 5.143113 4.667928 5.398777 5.926681 44 H 11.040360 6.969106 4.766421 5.189996 7.122274 45 H 4.580844 6.844453 5.873431 7.056726 6.733956 46 H 4.596531 5.574300 4.574630 6.079957 3.788407 47 H 2.676212 8.956170 7.688700 9.116193 8.220304 48 H 2.676179 8.049323 6.769052 8.405081 6.063961 36 37 38 39 40 36 H 0.000000 37 H 1.772151 0.000000 38 H 3.990349 4.822258 0.000000 39 H 3.171826 4.712470 2.411873 0.000000 40 H 4.930872 6.132454 6.056376 4.951068 0.000000 41 H 4.521779 6.288843 4.768249 2.498500 4.300604 42 H 6.420414 7.187201 4.508320 5.357844 4.702534 43 H 6.815165 5.591820 6.668236 8.347582 9.355253 44 H 7.266417 8.338891 3.662659 4.660812 7.155134 45 H 8.029521 6.777846 7.437373 9.309029 11.179588 46 H 5.504971 4.876918 4.458032 6.049504 9.514825 47 H 9.756761 8.560088 8.813065 10.754671 13.286515 48 H 7.829837 7.168077 6.514161 8.114571 11.941836 41 42 43 44 45 41 H 0.000000 42 H 6.243114 0.000000 43 H 10.485774 7.611353 0.000000 44 H 5.807078 4.167874 9.292117 0.000000 45 H 11.656017 9.155025 2.249908 10.016737 0.000000 46 H 8.505878 8.066217 4.798679 7.520102 4.298456 47 H 13.207912 11.064929 4.700635 11.202979 2.451526 48 H 10.548078 10.203645 6.348032 9.053359 4.959858 46 47 48 46 H 0.000000 47 H 4.957729 0.000000 48 H 2.478956 4.306759 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740694 0.0623183 0.0594975 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3289874084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000006 -0.000129 0.000023 Rot= 1.000000 -0.000065 -0.000009 0.000018 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41805867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2124. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2338 1796. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2124. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1634 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957065 A.U. after 7 cycles NFock= 7 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 -0.000000193 -0.000000297 -0.000000068 2 9 0.000000427 -0.000002159 -0.000000071 3 9 -0.000000038 0.000001651 -0.000000321 4 8 0.000000634 0.000000364 0.000000601 5 7 -0.000001151 -0.000001184 0.000003864 6 7 -0.000003511 -0.000000028 0.000004466 7 7 -0.000002334 0.000000220 0.000002999 8 7 -0.000000770 -0.000005521 0.000002766 9 7 -0.000000798 0.000002428 -0.000000101 10 6 0.000000218 0.000001080 0.000000167 11 6 0.000001252 -0.000002451 -0.000002002 12 6 0.000000230 -0.000001898 0.000000850 13 6 -0.000001233 -0.000000552 0.000000613 14 6 -0.000000487 0.000000900 -0.000003994 15 6 0.000001524 -0.000001273 -0.000005083 16 6 0.000000798 -0.000000859 -0.000000869 17 6 -0.000001777 0.000002651 -0.000001134 18 6 0.000002603 0.000001379 -0.000000884 19 6 -0.000000922 -0.000000371 -0.000001177 20 6 0.000000498 0.000002573 0.000000444 21 6 0.000001282 -0.000000561 0.000006942 22 6 0.000000560 -0.000007616 -0.000002807 23 6 -0.000000280 0.000000776 0.000000721 24 6 -0.000001849 -0.000001489 -0.000002796 25 6 0.000002715 0.000004443 0.000006288 26 6 0.000004182 0.000000162 -0.000002574 27 6 0.000001118 0.000002719 -0.000004631 28 6 -0.000002364 -0.000002674 0.000002177 29 6 -0.000000903 0.000001567 0.000001681 30 6 0.000000277 0.000002026 -0.000002818 31 6 -0.000000570 0.000001860 -0.000000388 32 1 0.000000713 -0.000001466 -0.000002397 33 1 0.000000240 -0.000001203 0.000001876 34 1 0.000000235 -0.000002697 0.000001260 35 1 -0.000000270 0.000001992 -0.000002571 36 1 0.000000194 0.000001573 -0.000002804 37 1 0.000000026 0.000000856 -0.000004513 38 1 -0.000000185 0.000002426 0.000001616 39 1 -0.000000324 0.000003082 0.000001187 40 1 0.000000555 -0.000001644 -0.000000274 41 1 -0.000000819 0.000003699 0.000000432 42 1 0.000000061 -0.000003141 0.000003869 43 1 -0.000004772 -0.000004277 -0.000004186 44 1 -0.000000594 0.000001178 0.000006177 45 1 0.000005123 -0.000000591 -0.000000865 46 1 0.000001127 0.000000467 -0.000000460 47 1 0.000000077 -0.000001561 -0.000000611 48 1 -0.000000526 0.000003443 -0.000000597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007616 RMS 0.000002324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007230 RMS 0.000001488 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -6.70D-08 DEPred=-5.44D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 9.24D-03 DXMaxT set to 1.06D-01 ITU= 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00016 0.00179 0.00309 0.00345 0.00473 Eigenvalues --- 0.00648 0.00984 0.01307 0.01374 0.01497 Eigenvalues --- 0.01761 0.01794 0.01878 0.02039 0.02062 Eigenvalues --- 0.02126 0.02133 0.02149 0.02167 0.02171 Eigenvalues --- 0.02174 0.02188 0.02203 0.02206 0.02227 Eigenvalues --- 0.02235 0.02261 0.02268 0.02277 0.02430 Eigenvalues --- 0.02471 0.02508 0.02633 0.02992 0.03882 Eigenvalues --- 0.04448 0.04879 0.04993 0.05114 0.05432 Eigenvalues --- 0.05604 0.05682 0.05759 0.05835 0.06191 Eigenvalues --- 0.06688 0.07946 0.08834 0.09292 0.12495 Eigenvalues --- 0.14432 0.15441 0.15900 0.15985 0.15999 Eigenvalues --- 0.16002 0.16003 0.16006 0.16008 0.16028 Eigenvalues --- 0.16075 0.16183 0.16237 0.16479 0.16796 Eigenvalues --- 0.17840 0.18719 0.19767 0.21778 0.22050 Eigenvalues --- 0.22534 0.22798 0.23276 0.23757 0.24025 Eigenvalues --- 0.24182 0.24471 0.24784 0.24908 0.24998 Eigenvalues --- 0.25029 0.25404 0.25873 0.26111 0.26619 Eigenvalues --- 0.27612 0.28227 0.29288 0.31254 0.31693 Eigenvalues --- 0.32748 0.33432 0.33738 0.33959 0.34441 Eigenvalues --- 0.34496 0.34525 0.34659 0.34809 0.35061 Eigenvalues --- 0.35401 0.35414 0.35443 0.35485 0.35506 Eigenvalues --- 0.35599 0.35808 0.35963 0.36196 0.36320 Eigenvalues --- 0.37663 0.40663 0.41037 0.41759 0.42312 Eigenvalues --- 0.42758 0.43137 0.44269 0.45521 0.45833 Eigenvalues --- 0.46517 0.46814 0.47031 0.47530 0.47572 Eigenvalues --- 0.47844 0.48179 0.49810 0.50569 0.52242 Eigenvalues --- 0.52614 0.53949 0.55267 0.56530 0.60990 Eigenvalues --- 0.63844 0.64357 1.26481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.36083218D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01222856 RMS(Int)= 0.00006454 Iteration 2 RMS(Cart)= 0.00010729 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30686 -0.00000 0.00003 0.00004 0.00008 3.30694 R2 3.23517 -0.00000 -0.00004 -0.00005 -0.00009 3.23508 R3 2.55508 0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00001 -0.00000 -0.00001 2.53425 R5 2.65697 0.00000 -0.00001 -0.00001 -0.00002 2.65696 R6 1.84694 0.00000 -0.00001 -0.00001 -0.00003 1.84692 R7 2.55387 0.00000 -0.00001 -0.00002 -0.00003 2.55384 R8 2.73983 0.00000 -0.00001 -0.00000 -0.00002 2.73981 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45487 -0.00000 -0.00001 -0.00000 -0.00001 2.45486 R11 2.60330 0.00000 0.00004 0.00005 0.00009 2.60339 R12 2.50141 -0.00000 -0.00000 -0.00000 -0.00000 2.50140 R13 2.50294 -0.00000 0.00000 0.00001 0.00001 2.50295 R14 2.55784 -0.00000 0.00002 0.00002 0.00004 2.55788 R15 2.19853 -0.00000 0.00000 0.00000 0.00001 2.19854 R16 2.95193 0.00000 0.00004 0.00003 0.00008 2.95201 R17 2.92390 0.00000 0.00001 -0.00001 0.00000 2.92390 R18 2.90092 0.00000 -0.00003 -0.00004 -0.00007 2.90085 R19 2.89348 0.00000 -0.00002 -0.00004 -0.00006 2.89342 R20 2.84577 0.00000 -0.00000 -0.00001 -0.00002 2.84575 R21 2.06763 -0.00000 -0.00000 0.00000 -0.00000 2.06762 R22 2.06541 0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05945 0.00000 -0.00000 -0.00000 -0.00001 2.05945 R24 2.63803 -0.00000 -0.00002 -0.00002 -0.00004 2.63800 R25 2.64010 0.00000 0.00001 0.00001 0.00003 2.64013 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00001 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00001 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61792 0.00000 0.00000 0.00001 0.00001 2.61793 R30 2.63013 -0.00000 -0.00001 -0.00001 -0.00002 2.63012 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 -0.00000 -0.00001 -0.00001 2.59608 R33 2.77841 0.00001 0.00002 0.00000 0.00002 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00001 -0.00001 2.62127 R35 2.04741 0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00001 0.00001 0.00002 2.61972 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04205 -0.00000 -0.00002 -0.00001 -0.00003 2.04202 R40 2.65276 0.00001 0.00002 0.00002 0.00004 2.65280 R41 2.65171 0.00000 0.00001 -0.00001 0.00000 2.65171 R42 2.04373 0.00000 -0.00000 -0.00000 -0.00000 2.04373 R43 2.61719 -0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05010 0.00000 -0.00000 0.00000 -0.00000 2.05010 R45 2.61890 -0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 -0.00002 -0.00002 -0.00004 2.04851 R47 2.65181 0.00000 -0.00000 -0.00000 -0.00001 2.65180 R48 2.04984 0.00000 -0.00000 -0.00001 -0.00001 2.04983 R49 2.64955 -0.00000 -0.00001 -0.00001 -0.00001 2.64954 R50 2.05010 0.00000 -0.00001 -0.00001 -0.00001 2.05009 R51 2.69959 -0.00000 -0.00001 -0.00001 -0.00001 2.69958 A1 1.56322 -0.00000 -0.00001 -0.00001 -0.00002 1.56319 A2 1.86956 0.00000 0.00003 -0.00003 -0.00000 1.86956 A3 2.09796 0.00000 0.00002 0.00005 0.00007 2.09803 A4 1.91029 -0.00000 0.00002 0.00001 0.00002 1.91031 A5 2.27456 -0.00000 -0.00004 -0.00006 -0.00010 2.27447 A6 1.95680 0.00000 0.00002 -0.00000 0.00002 1.95682 A7 1.79363 0.00000 -0.00001 0.00000 -0.00001 1.79363 A8 1.79182 0.00000 0.00000 -0.00002 -0.00001 1.79180 A9 1.87350 -0.00000 -0.00002 -0.00006 -0.00008 1.87342 A10 1.90488 0.00000 -0.00002 -0.00007 -0.00009 1.90479 A11 1.93150 0.00000 0.00002 0.00006 0.00008 1.93158 A12 1.91905 -0.00000 0.00002 0.00005 0.00007 1.91912 A13 1.90850 0.00000 0.00001 0.00002 0.00003 1.90853 A14 1.92574 -0.00000 -0.00002 -0.00001 -0.00002 1.92571 A15 1.94263 0.00000 0.00002 0.00001 0.00004 1.94266 A16 1.97259 -0.00000 -0.00001 -0.00006 -0.00008 1.97252 A17 1.85447 -0.00000 -0.00003 -0.00003 -0.00006 1.85441 A18 1.92014 0.00000 0.00003 0.00006 0.00009 1.92023 A19 1.89867 -0.00000 -0.00001 0.00001 -0.00001 1.89866 A20 1.87151 -0.00000 -0.00001 0.00002 0.00001 1.87152 A21 1.94720 0.00000 -0.00001 -0.00006 -0.00007 1.94713 A22 1.89191 -0.00000 -0.00002 -0.00000 -0.00002 1.89189 A23 1.87696 -0.00000 -0.00001 -0.00002 -0.00003 1.87692 A24 1.89618 -0.00000 0.00000 0.00001 0.00002 1.89619 A25 1.94530 -0.00000 0.00005 0.00007 0.00012 1.94542 A26 1.90527 0.00000 -0.00000 -0.00000 -0.00001 1.90526 A27 2.14811 -0.00000 -0.00001 -0.00002 -0.00003 2.14808 A28 2.10606 0.00000 0.00002 0.00003 0.00004 2.10610 A29 2.02900 -0.00000 -0.00001 -0.00001 -0.00001 2.02899 A30 1.92651 0.00000 0.00004 0.00007 0.00011 1.92662 A31 1.93088 -0.00000 -0.00001 -0.00001 -0.00002 1.93086 A32 1.91965 0.00000 -0.00000 -0.00001 -0.00002 1.91963 A33 1.89932 -0.00000 -0.00000 -0.00001 -0.00001 1.89931 A34 1.89617 -0.00000 -0.00002 -0.00003 -0.00006 1.89611 A35 1.89052 -0.00000 -0.00001 -0.00000 -0.00001 1.89051 A36 1.98167 -0.00000 -0.00001 0.00000 -0.00001 1.98166 A37 2.10795 -0.00000 -0.00001 0.00001 -0.00000 2.10795 A38 2.19318 0.00000 0.00002 0.00001 0.00003 2.19321 A39 2.08306 -0.00000 -0.00001 -0.00002 -0.00003 2.08303 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00001 0.00002 0.00003 2.15836 A42 2.13459 -0.00000 -0.00000 -0.00001 -0.00001 2.13458 A43 2.05668 -0.00000 0.00002 0.00005 0.00007 2.05675 A44 2.09188 0.00000 -0.00002 -0.00004 -0.00006 2.09182 A45 1.99997 -0.00001 -0.00005 -0.00003 -0.00008 1.99989 A46 2.07767 -0.00000 0.00006 0.00011 0.00017 2.07785 A47 2.20554 0.00001 -0.00001 -0.00008 -0.00009 2.20545 A48 2.04871 -0.00000 -0.00001 -0.00001 -0.00001 2.04870 A49 2.11038 -0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12409 0.00000 0.00000 0.00001 0.00001 2.12410 A51 2.06645 0.00000 0.00001 0.00001 0.00001 2.06647 A52 2.12109 0.00000 -0.00000 -0.00001 -0.00001 2.12108 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00001 0.00001 -0.00001 1.92707 A55 2.14405 0.00000 -0.00002 -0.00004 -0.00005 2.14400 A56 2.21203 0.00000 0.00003 0.00003 0.00006 2.21209 A57 1.92309 0.00000 0.00005 0.00005 0.00010 1.92319 A58 2.10536 -0.00000 -0.00012 -0.00009 -0.00021 2.10515 A59 2.25473 0.00000 0.00006 0.00005 0.00011 2.25484 A60 2.06901 0.00000 0.00001 0.00001 0.00002 2.06902 A61 2.08491 -0.00000 -0.00000 -0.00001 -0.00001 2.08490 A62 2.12927 0.00000 -0.00001 -0.00000 -0.00001 2.12926 A63 2.12545 0.00001 0.00000 -0.00005 -0.00005 2.12540 A64 2.08608 -0.00000 0.00005 0.00010 0.00015 2.08623 A65 2.07166 -0.00000 -0.00005 -0.00005 -0.00010 2.07156 A66 2.00193 -0.00000 -0.00000 0.00001 0.00000 2.00193 A67 2.12294 0.00000 0.00001 0.00001 0.00002 2.12296 A68 2.15831 0.00000 -0.00001 -0.00002 -0.00002 2.15828 A69 2.11001 0.00000 0.00002 0.00002 0.00005 2.11005 A70 2.10211 0.00000 0.00007 0.00003 0.00010 2.10222 A71 2.07106 -0.00001 -0.00009 -0.00005 -0.00015 2.07092 A72 2.11088 0.00000 0.00004 0.00003 0.00007 2.11095 A73 2.07395 -0.00000 0.00001 0.00004 0.00006 2.07400 A74 2.09836 -0.00000 -0.00005 -0.00008 -0.00013 2.09823 A75 2.09138 0.00000 0.00001 0.00000 0.00001 2.09139 A76 2.09844 -0.00000 -0.00002 -0.00001 -0.00003 2.09840 A77 2.09337 0.00000 0.00001 0.00001 0.00002 2.09339 A78 2.09049 0.00000 -0.00000 -0.00000 -0.00000 2.09049 A79 2.09965 -0.00000 -0.00002 -0.00002 -0.00004 2.09961 A80 2.09305 -0.00000 0.00002 0.00002 0.00004 2.09308 A81 2.09195 -0.00000 -0.00002 -0.00001 -0.00003 2.09192 A82 2.09500 0.00000 0.00000 0.00001 0.00001 2.09501 A83 2.09623 -0.00000 0.00001 0.00001 0.00002 2.09626 A84 3.14154 0.00000 -0.00001 0.00002 0.00001 3.14155 A85 3.14153 0.00000 0.00006 0.00004 0.00010 3.14163 D1 0.00707 -0.00000 0.00026 -0.00052 -0.00026 0.00681 D2 3.12070 0.00000 0.00031 0.00003 0.00034 3.12105 D3 -0.00377 0.00000 -0.00016 0.00058 0.00042 -0.00335 D4 3.13964 0.00000 0.00090 0.00117 0.00208 -3.14147 D5 -2.80472 0.00000 -0.00008 -0.00037 -0.00045 -2.80517 D6 -0.72546 -0.00000 -0.00007 -0.00038 -0.00045 -0.72592 D7 1.39699 -0.00000 -0.00009 -0.00040 -0.00049 1.39650 D8 3.11394 0.00000 -0.00020 0.00019 -0.00001 3.11393 D9 -0.00128 0.00000 -0.00004 0.00025 0.00021 -0.00107 D10 -0.98117 -0.00000 -0.00023 0.00021 -0.00001 -0.98119 D11 1.10599 0.00000 -0.00024 0.00019 -0.00005 1.10594 D12 -3.11940 -0.00000 -0.00027 0.00017 -0.00009 -3.11950 D13 2.12780 -0.00000 -0.00043 0.00014 -0.00029 2.12751 D14 -2.06822 0.00000 -0.00045 0.00012 -0.00033 -2.06855 D15 -0.01043 -0.00000 -0.00047 0.00011 -0.00037 -0.01080 D16 -0.00373 0.00000 -0.00005 -0.00003 -0.00008 -0.00381 D17 -3.13846 -0.00000 0.00003 -0.00014 -0.00010 -3.13857 D18 -3.11542 0.00000 0.00014 0.00003 0.00017 -3.11525 D19 0.03303 -0.00000 0.00022 -0.00008 0.00014 0.03317 D20 -0.00825 0.00000 -0.00029 0.00031 0.00002 -0.00823 D21 -3.12028 -0.00000 -0.00034 -0.00028 -0.00062 -3.12089 D22 0.00534 -0.00000 0.00017 0.00016 0.00032 0.00566 D23 -3.13663 -0.00000 -0.00034 -0.00067 -0.00101 -3.13765 D24 0.00597 -0.00000 0.00011 -0.00039 -0.00029 0.00568 D25 -3.14028 0.00000 -0.00004 0.00000 -0.00003 -3.14031 D26 0.00684 -0.00000 0.00011 -0.00020 -0.00009 0.00675 D27 3.14125 -0.00000 0.00002 -0.00008 -0.00006 3.14118 D28 -0.00814 0.00000 -0.00014 0.00038 0.00024 -0.00789 D29 3.13822 0.00000 0.00001 -0.00003 -0.00002 3.13820 D30 -0.92431 -0.00000 -0.00012 -0.00057 -0.00069 -0.92500 D31 1.24678 0.00000 -0.00007 -0.00053 -0.00060 1.24617 D32 -2.98863 -0.00000 -0.00010 -0.00057 -0.00067 -2.98929 D33 -2.99444 -0.00000 -0.00010 -0.00048 -0.00058 -2.99502 D34 -0.82335 0.00000 -0.00005 -0.00044 -0.00049 -0.82384 D35 1.22443 -0.00000 -0.00008 -0.00047 -0.00056 1.22388 D36 1.17187 0.00000 -0.00010 -0.00052 -0.00062 1.17125 D37 -2.94023 0.00000 -0.00005 -0.00048 -0.00053 -2.94076 D38 -0.89245 0.00000 -0.00008 -0.00051 -0.00059 -0.89304 D39 1.15734 0.00000 0.00012 0.00033 0.00045 1.15779 D40 -0.92730 0.00000 0.00016 0.00036 0.00051 -0.92678 D41 -3.02731 0.00000 0.00013 0.00031 0.00044 -3.02687 D42 -3.07512 0.00000 0.00011 0.00024 0.00035 -3.07477 D43 1.12342 -0.00000 0.00014 0.00027 0.00041 1.12383 D44 -0.97659 0.00000 0.00011 0.00023 0.00034 -0.97625 D45 -0.96860 -0.00000 0.00012 0.00030 0.00042 -0.96818 D46 -3.05324 -0.00000 0.00015 0.00033 0.00048 -3.05276 D47 1.12993 -0.00000 0.00012 0.00029 0.00041 1.13034 D48 -3.09938 -0.00000 0.00006 0.00001 0.00007 -3.09931 D49 0.04722 -0.00000 0.00003 0.00001 0.00004 0.04726 D50 1.12357 -0.00000 0.00007 0.00003 0.00009 1.12366 D51 -2.01302 -0.00000 0.00003 0.00003 0.00006 -2.01295 D52 -0.98926 0.00000 0.00005 -0.00005 -0.00000 -0.98926 D53 2.15734 0.00000 0.00001 -0.00005 -0.00003 2.15731 D54 1.12787 -0.00000 -0.00001 -0.00008 -0.00010 1.12777 D55 -0.97539 -0.00000 -0.00003 -0.00011 -0.00014 -0.97554 D56 -3.06324 -0.00000 -0.00001 -0.00009 -0.00011 -3.06334 D57 -1.07251 0.00000 -0.00004 -0.00005 -0.00009 -1.07260 D58 3.10742 0.00000 -0.00005 -0.00008 -0.00013 3.10728 D59 1.01957 0.00000 -0.00004 -0.00006 -0.00010 1.01948 D60 -3.11780 -0.00000 -0.00004 -0.00011 -0.00015 -3.11795 D61 1.06213 -0.00000 -0.00006 -0.00014 -0.00019 1.06193 D62 -1.02571 -0.00000 -0.00004 -0.00012 -0.00016 -1.02587 D63 1.92897 -0.00000 -0.00117 -0.00259 -0.00376 1.92521 D64 -1.24417 -0.00000 -0.00112 -0.00197 -0.00308 -1.24726 D65 -2.17090 -0.00000 -0.00112 -0.00258 -0.00370 -2.17460 D66 0.93914 -0.00000 -0.00107 -0.00195 -0.00303 0.93612 D67 -0.10877 -0.00000 -0.00113 -0.00253 -0.00366 -0.11243 D68 3.00127 0.00000 -0.00107 -0.00191 -0.00298 2.99829 D69 -0.00120 0.00000 -0.00001 -0.00002 -0.00003 -0.00123 D70 3.14144 -0.00000 -0.00003 0.00000 -0.00003 3.14141 D71 3.13559 0.00000 0.00003 -0.00003 -0.00000 3.13559 D72 -0.00496 0.00000 0.00000 -0.00000 0.00000 -0.00496 D73 3.14118 0.00000 0.00003 0.00001 0.00004 3.14121 D74 0.00789 0.00000 0.00002 0.00002 0.00004 0.00793 D75 0.00426 -0.00000 -0.00000 0.00001 0.00001 0.00427 D76 -3.12903 -0.00000 -0.00001 0.00002 0.00001 -3.12902 D77 -3.13845 -0.00000 -0.00002 0.00002 -0.00001 -3.13846 D78 0.00315 -0.00000 -0.00001 0.00001 0.00000 0.00315 D79 0.00211 -0.00000 0.00000 -0.00001 -0.00001 0.00211 D80 -3.13947 0.00000 0.00001 -0.00001 0.00000 -3.13947 D81 -0.00085 0.00000 0.00000 -0.00002 -0.00001 -0.00086 D82 -3.14100 0.00000 -0.00000 -0.00000 -0.00001 -3.14100 D83 3.13228 0.00000 0.00001 -0.00002 -0.00001 3.13227 D84 -0.00787 0.00000 0.00000 -0.00001 -0.00001 -0.00788 D85 0.00008 -0.00000 0.00004 -0.00055 -0.00051 -0.00043 D86 3.13965 0.00000 -0.00114 -0.00121 -0.00235 3.13730 D87 -3.14110 -0.00000 0.00058 0.00035 0.00094 -3.14016 D88 -0.00153 0.00000 -0.00059 -0.00031 -0.00090 -0.00243 D89 -3.11260 -0.00000 -0.00868 -0.00861 -0.01729 -3.12989 D90 0.02938 -0.00000 -0.00872 -0.00872 -0.01744 0.01194 D91 0.02856 -0.00000 -0.00926 -0.00954 -0.01880 0.00976 D92 -3.11264 -0.00000 -0.00929 -0.00966 -0.01895 -3.13159 D93 -3.14144 0.00000 0.00001 -0.00000 0.00001 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00001 0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D96 -3.13994 -0.00000 -0.00001 0.00001 -0.00000 -3.13994 D97 3.14085 -0.00000 -0.00001 0.00001 0.00000 3.14086 D98 -0.00227 0.00000 0.00000 0.00000 0.00001 -0.00226 D99 -0.00216 -0.00000 -0.00000 0.00000 -0.00000 -0.00216 D100 3.13790 0.00000 0.00001 -0.00001 -0.00000 3.13790 D101 -3.14050 -0.00000 -0.00055 -0.00059 -0.00114 3.14154 D102 0.00311 -0.00000 -0.00124 -0.00127 -0.00252 0.00059 D103 0.00070 -0.00000 -0.00052 -0.00048 -0.00099 -0.00029 D104 -3.13887 -0.00000 -0.00121 -0.00115 -0.00237 -3.14124 D105 3.14082 -0.00000 0.00047 0.00053 0.00099 -3.14138 D106 0.00034 -0.00000 0.00033 0.00037 0.00070 0.00104 D107 -0.00040 -0.00000 0.00044 0.00041 0.00085 0.00045 D108 -3.14087 -0.00000 0.00030 0.00025 0.00055 -3.14032 D109 -0.00053 0.00000 0.00024 0.00021 0.00045 -0.00008 D110 -3.14113 -0.00000 -0.00008 -0.00009 -0.00017 -3.14130 D111 3.13908 0.00000 0.00092 0.00088 0.00180 3.14088 D112 -0.00152 0.00000 0.00060 0.00058 0.00118 -0.00034 D113 -0.00008 0.00000 -0.00008 -0.00008 -0.00016 -0.00024 D114 -3.14119 -0.00000 -0.00021 -0.00021 -0.00042 3.14157 D115 3.14038 0.00000 0.00006 0.00008 0.00014 3.14052 D116 -0.00074 0.00000 -0.00007 -0.00005 -0.00012 -0.00086 D117 0.00004 -0.00000 0.00013 0.00013 0.00026 0.00029 D118 -3.14138 -0.00000 -0.00001 0.00001 0.00001 -3.14138 D119 3.14064 0.00000 0.00045 0.00043 0.00087 3.14152 D120 -0.00078 0.00000 0.00031 0.00031 0.00063 -0.00015 D121 0.00026 0.00000 -0.00021 -0.00019 -0.00040 -0.00014 D122 -3.14150 -0.00000 -0.00007 -0.00008 -0.00015 3.14153 D123 3.14138 0.00000 -0.00008 -0.00006 -0.00014 3.14124 D124 -0.00038 0.00000 0.00006 0.00005 0.00011 -0.00027 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.082667 0.000006 NO RMS Displacement 0.012236 0.000004 NO Predicted change in Energy=-1.180423D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751645 -1.712077 2.561527 2 9 0 -3.569452 -1.146160 1.729979 3 9 0 -7.009553 -1.112156 -1.441246 4 8 0 -0.873761 0.294373 -1.256642 5 7 0 -2.133383 2.040172 0.735103 6 7 0 1.550947 -1.016828 0.228383 7 7 0 -1.826593 2.744754 -0.376572 8 7 0 -3.489262 3.759555 0.758118 9 7 0 8.664539 0.920907 -1.672298 10 6 0 -1.561657 -0.208265 -0.138164 11 6 0 -0.886175 -1.560925 0.254641 12 6 0 -1.439723 0.801201 1.028080 13 6 0 -3.038212 -0.456505 -0.476651 14 6 0 -0.804482 -2.510599 -0.943614 15 6 0 0.478939 -1.382049 0.864745 16 6 0 -3.968986 -0.908810 0.460261 17 6 0 -3.519075 -0.239329 -1.770284 18 6 0 2.652683 -0.967175 1.054002 19 6 0 -5.303920 -1.136631 0.168301 20 6 0 -4.850439 -0.453769 -2.114646 21 6 0 -3.125595 2.656920 1.395499 22 6 0 2.404432 -1.314156 2.359862 23 6 0 -5.721873 -0.899409 -1.132901 24 6 0 3.949794 -0.565364 0.490281 25 6 0 -2.669859 3.763459 -0.319247 26 6 0 5.111669 -0.508639 1.276085 27 6 0 4.038483 -0.227406 -0.868748 28 6 0 6.324300 -0.127665 0.726086 29 6 0 5.246160 0.155150 -1.430690 30 6 0 6.399101 0.207317 -0.634564 31 6 0 7.647673 0.600631 -1.206526 32 1 0 -1.526112 -2.012158 1.018847 33 1 0 -0.381997 1.026982 1.185620 34 1 0 -1.860745 0.398994 1.949308 35 1 0 -0.151863 -2.096039 -1.713317 36 1 0 -1.796032 -2.674948 -1.373036 37 1 0 -0.402377 -3.476787 -0.627874 38 1 0 -1.073628 1.249464 -1.311974 39 1 0 -2.815409 0.100775 -2.521580 40 1 0 -5.988825 -1.486349 0.931483 41 1 0 -5.210058 -0.281663 -3.122836 42 1 0 -3.538741 2.278151 2.320008 43 1 0 3.087522 -1.360091 3.195894 44 1 0 -2.684798 4.531065 -1.080946 45 1 0 5.075726 -0.764202 2.329805 46 1 0 3.142431 -0.269269 -1.477391 47 1 0 7.215444 -0.087843 1.343256 48 1 0 5.302692 0.414211 -2.482646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436622 0.000000 3 F 8.753187 4.678901 0.000000 4 O 4.609360 4.273381 6.297646 0.000000 5 N 5.073321 3.633838 6.200862 2.932833 0.000000 6 N 2.562384 5.337603 8.722322 3.131095 4.814177 7 N 5.928160 4.755452 6.547698 2.772504 1.351436 8 N 7.153764 5.001698 6.400251 4.786187 2.189798 9 N 9.352634 12.865411 15.807084 9.567889 11.119508 10 C 3.860201 2.898422 5.674030 1.406000 2.478898 11 C 2.833200 3.090086 6.369708 2.392961 3.841129 12 C 3.670166 2.969953 6.386040 2.407725 1.449845 13 C 5.016971 2.372141 4.139066 2.420135 2.918983 14 C 3.917292 4.081036 6.380140 2.823235 5.029273 15 C 1.749959 4.146534 7.840150 3.023321 4.307277 16 C 5.229237 1.352089 3.591952 3.738425 3.484462 17 C 6.258803 3.616174 3.612967 2.747062 3.659677 18 C 2.538002 6.261306 9.980285 4.400726 5.661472 19 C 6.536707 2.333946 2.345298 4.868731 4.523897 20 C 7.404950 4.111140 2.355571 4.136405 4.660816 21 C 5.956572 3.843475 6.110498 4.205500 1.342008 22 C 1.711933 6.009348 10.154424 5.139360 5.872233 23 C 7.497710 3.590248 1.341066 4.994458 5.000783 24 C 3.979091 7.642855 11.141681 5.201689 6.622220 25 C 7.070152 5.395642 6.622948 4.017366 2.090258 26 C 4.702173 8.716325 12.436726 6.548658 7.699343 27 C 4.977383 8.091858 11.098182 4.955085 6.768027 28 C 6.077309 9.996573 13.544674 7.478062 8.731094 29 C 6.294839 9.455065 12.321066 6.123978 7.918436 30 C 6.767040 10.334168 13.497546 7.299938 8.833948 31 C 8.191584 11.725965 14.758828 8.527084 10.075281 32 H 2.767325 2.330429 6.077021 3.305071 4.107392 33 H 3.268135 3.895991 7.443174 2.596766 2.072890 34 H 3.414091 2.314149 6.347413 3.356068 2.059634 35 H 4.386120 4.943529 6.933251 2.538457 5.198984 36 H 4.785245 3.887276 5.443140 3.111431 5.175946 37 H 3.823381 4.584938 7.064547 3.852168 5.940616 38 H 5.206376 4.606694 6.389770 0.977347 2.436971 39 H 6.469024 4.494349 4.497684 2.325413 3.851286 40 H 6.938439 2.570348 2.609933 5.841467 5.228704 41 H 8.360620 5.195070 2.599163 4.755835 5.453489 42 H 5.864100 3.474908 6.139035 4.881590 2.131569 43 H 2.445943 6.819823 11.113751 6.184990 6.698891 44 H 8.003348 6.396467 7.118936 4.610887 3.131556 45 H 4.432813 8.674375 12.664748 7.027060 7.898028 46 H 4.910235 7.490363 10.186979 4.061555 6.169511 47 H 6.775177 10.843596 14.531112 8.505340 9.607230 48 H 7.118764 9.944642 12.450128 6.298097 8.263951 6 7 8 9 10 6 N 0.000000 7 N 5.091488 0.000000 8 N 6.964062 2.254287 0.000000 9 N 7.613842 10.727031 12.715335 0.000000 10 C 3.236732 2.974449 4.501397 10.402100 0.000000 11 C 2.497257 4.452156 5.944499 10.054289 1.562134 12 C 3.590104 2.429015 3.609065 10.459564 1.547260 13 C 4.676689 3.424338 4.416250 11.844038 1.535061 14 C 3.025388 5.383770 7.029849 10.097948 2.553979 15 C 1.299055 4.887418 6.495698 8.873795 2.558833 16 C 5.525857 4.317252 4.702392 12.942242 2.577618 17 C 5.504934 3.702928 4.731256 12.239126 2.548777 18 C 1.377656 5.990732 7.755838 6.865856 4.444982 19 C 6.856177 5.239641 5.254855 14.238649 3.867857 20 C 6.839924 4.732345 5.278037 13.591910 3.844846 21 C 6.060415 2.198944 1.324505 12.305787 3.606565 22 C 2.315177 6.470270 7.940010 7.774495 4.815910 23 C 7.400053 5.387500 5.501495 14.511145 4.332964 24 C 2.454969 6.713789 8.609077 5.395792 5.558646 25 C 6.400487 1.323685 1.353571 11.763479 4.127407 26 C 3.746289 7.839345 9.615706 4.833161 6.828148 27 C 2.831028 6.593565 8.672342 4.833705 5.647627 28 C 4.880903 8.712273 10.555449 3.511192 7.933583 29 C 4.216711 7.605330 9.700011 3.511421 6.938952 30 C 5.074230 8.612038 10.598948 2.591970 7.987039 31 C 6.468787 9.749247 11.741804 1.163416 9.306314 32 H 3.329235 4.966457 6.102017 10.940498 2.143355 33 H 2.971487 2.734601 4.159905 9.487822 2.160981 34 H 4.075018 3.303555 3.919742 11.143161 2.194483 35 H 2.799011 5.293854 7.178734 9.318401 2.834135 36 H 4.064010 5.510630 6.986536 11.065409 2.768460 37 H 3.255771 6.387418 7.988396 10.131115 3.502425 38 H 3.794360 1.917766 4.052299 9.750368 1.934160 39 H 5.279810 3.545341 4.959553 11.540499 2.710732 40 H 7.587026 6.077615 5.813551 15.076327 4.730482 41 H 7.581710 5.305563 5.861262 14.001953 4.714285 42 H 6.413790 3.228113 2.153255 12.911261 4.016683 43 H 3.359318 7.332176 8.683756 7.746313 5.835882 44 H 7.101760 2.103228 2.150476 11.924362 4.961001 45 H 4.111430 8.202393 9.812930 5.633471 7.103153 46 H 2.449761 5.915010 8.075165 5.652272 4.891390 47 H 5.847434 9.630153 11.390154 3.494426 8.902056 48 H 4.844909 7.790615 9.949490 3.495057 7.280340 11 12 13 14 15 11 C 0.000000 12 C 2.546421 0.000000 13 C 2.527013 2.530060 0.000000 14 C 1.531133 3.906293 3.070327 0.000000 15 C 1.505908 2.911103 3.876381 2.488163 0.000000 16 C 3.157730 3.105435 1.395967 3.814536 4.491281 17 C 3.574786 3.638302 1.397097 3.634703 4.922733 18 C 3.676280 4.458208 5.915232 4.280726 2.221059 19 C 4.438913 4.407542 2.451931 4.834158 5.829813 20 C 4.749179 4.804649 2.442786 4.687391 6.175819 21 C 4.909866 2.533941 3.634006 6.128807 5.439452 22 C 3.914198 4.585401 6.197076 4.758315 2.438752 23 C 5.074135 5.089078 2.798010 5.178079 6.532503 24 C 4.943001 5.586020 7.055426 5.333210 3.585252 25 C 5.644461 3.479008 4.238933 6.575201 6.147603 26 C 6.174528 6.685651 8.336388 6.628405 4.732255 27 C 5.224226 5.887846 7.091252 5.354707 4.124143 28 C 7.366644 7.825219 9.445176 7.699727 5.980046 29 C 6.587168 7.152899 8.361527 6.629760 5.509845 30 C 7.549346 8.035189 9.461949 7.705465 6.310494 31 C 8.923783 9.360260 10.762825 9.010427 7.720877 32 H 1.094140 2.814700 2.634961 2.149523 2.107371 33 H 2.796101 1.092969 3.466895 4.150496 2.578295 34 H 2.768206 1.089812 2.829060 4.236794 3.134089 35 H 2.167584 4.191401 3.542377 1.090969 2.748472 36 H 2.172146 4.239802 2.695924 1.092971 3.443072 37 H 2.164120 4.703131 4.011558 1.093114 2.718925 38 H 3.222997 2.410564 2.732707 3.787638 3.751457 39 H 3.767040 3.870813 2.131182 3.654186 4.951635 40 H 5.147884 5.092793 3.427759 5.607361 6.468949 41 H 5.633811 5.711228 3.427796 5.396876 7.033942 42 H 5.102976 2.873385 3.943371 6.407772 5.626421 43 H 4.947886 5.465030 7.199214 5.797145 3.498492 44 H 6.490854 4.462073 5.036460 7.289683 6.982827 45 H 6.362808 6.826130 8.591092 6.952842 4.864009 46 H 4.571431 5.330987 6.263936 4.570186 3.717266 47 H 8.306099 8.706415 10.420434 8.684396 6.876369 48 H 7.049537 7.611512 8.622810 6.944113 6.140046 16 17 18 19 20 16 C 0.000000 17 C 2.371909 0.000000 18 C 6.648492 6.826196 0.000000 19 C 1.385348 2.783690 8.007541 0.000000 20 C 2.759378 1.391797 8.160929 2.425654 0.000000 21 C 3.781589 4.308744 6.829288 4.543363 4.997259 22 C 6.662826 7.300773 1.373789 8.015806 8.567067 23 C 2.368726 2.386269 8.655653 1.387114 1.386296 24 C 7.926281 7.810278 1.470282 9.276919 9.178354 25 C 4.911768 4.341542 7.252183 5.584520 5.075765 26 C 9.126008 9.156563 2.511212 10.493143 10.523482 27 C 8.145560 7.611150 2.482875 9.443657 8.978666 28 C 10.326306 10.155607 3.780618 11.685231 11.534769 29 C 9.467134 8.780676 3.762901 10.748472 10.138041 30 C 10.485305 9.992976 4.273913 11.807265 11.365731 31 C 11.832302 11.212476 5.702449 13.139711 12.575343 32 H 2.738071 3.859284 4.307616 3.970115 4.826853 33 H 4.140040 4.492457 3.633630 5.471881 5.749031 34 H 2.893491 4.122242 4.799898 4.169602 5.116756 35 H 4.550208 3.845613 4.098521 5.568181 4.993469 36 H 3.346932 3.009804 5.347717 4.128852 3.848769 37 H 4.527609 4.636813 4.296539 5.489567 5.579820 38 H 4.022694 2.899442 4.939304 5.077404 4.220140 39 H 3.352816 1.084095 6.620071 3.867727 2.148129 40 H 2.152986 3.867075 8.657957 1.083441 3.411898 41 H 3.843457 2.165783 8.929648 3.401671 1.084156 42 H 3.714902 4.802977 7.104129 4.405274 5.371229 43 H 7.581666 8.340633 2.220624 8.923708 9.593461 44 H 5.797991 4.891612 7.954706 6.367354 5.532368 45 H 9.237041 9.537128 2.745907 10.608857 10.880177 46 H 7.398363 6.668009 2.671119 8.648784 8.020356 47 H 11.249229 11.177968 4.655715 12.618041 12.556931 48 H 9.817082 8.874579 4.630189 11.042321 10.196807 21 22 23 24 25 21 C 0.000000 22 C 6.876091 0.000000 23 C 5.077494 8.854842 0.000000 24 C 7.827110 2.538536 9.812616 0.000000 25 C 2.091047 7.662129 5.631976 7.950713 0.000000 26 C 8.825392 3.025321 11.105023 1.403802 9.019317 27 C 8.047992 3.778237 9.787028 1.403225 7.825012 28 C 9.874337 4.409348 12.213177 2.425998 9.855377 29 C 9.183271 4.960097 11.022636 2.426898 8.770322 30 C 10.041989 5.219086 12.181592 2.803823 9.746364 31 C 11.272186 6.623981 13.453635 4.232377 10.827845 32 H 4.949798 4.211259 4.844857 5.688421 6.037914 33 H 3.198136 3.824128 6.131949 4.667277 3.871336 34 H 2.646655 4.614669 5.108245 6.068040 4.137709 35 H 6.410807 4.872040 5.726589 4.901265 6.528205 36 H 6.153157 5.781884 4.315371 6.398188 6.582334 37 H 7.009445 4.634837 5.932535 5.354254 7.593279 38 H 3.677215 5.670223 5.124051 5.637064 3.139049 39 H 4.687601 7.285413 3.372881 7.435255 4.276296 40 H 5.057675 8.515672 2.162740 9.990946 6.335641 41 H 5.778894 9.439623 2.145555 9.850786 5.538568 42 H 1.081144 6.944607 5.175475 8.216546 3.150677 43 H 7.614501 1.080589 9.826298 2.948804 8.470798 44 H 3.136798 8.479743 6.222264 8.512353 1.081493 45 H 8.935248 2.727483 11.340050 2.165896 9.354746 46 H 7.490276 4.044866 8.893348 2.147379 7.168466 47 H 10.699231 5.067857 13.197127 3.408822 10.738513 48 H 9.544935 5.902292 11.184294 3.410014 8.913996 26 27 28 29 30 26 C 0.000000 27 C 2.414773 0.000000 28 C 1.384960 2.788979 0.000000 29 C 2.790222 1.385861 2.427767 0.000000 30 C 2.412603 2.411710 1.403273 1.402074 0.000000 31 C 3.718219 3.718332 2.452901 2.452748 1.428555 32 H 6.810791 6.141097 8.078737 7.520713 8.394572 33 H 5.704970 5.033345 6.820469 6.267481 7.068820 34 H 7.063398 6.567702 8.292684 7.873496 8.656685 35 H 6.257886 4.665200 7.194850 5.855457 7.027396 36 H 7.708896 6.347152 8.765544 7.589812 8.718544 37 H 6.545202 5.507970 7.635313 6.763242 7.735164 38 H 6.931585 5.339595 7.796121 6.414930 7.575397 39 H 8.810915 7.058002 9.702257 8.135225 9.406348 40 H 11.148795 10.265120 12.389562 11.597382 12.600862 41 H 11.222303 9.519421 12.160565 10.601257 11.882895 42 H 9.147982 8.594202 10.276581 9.785160 10.572538 43 H 2.916815 4.325346 4.253887 5.325500 5.300541 44 H 9.578054 8.239575 10.302086 9.064825 10.070317 45 H 1.084864 3.405108 2.129796 3.874994 3.388607 46 H 3.393645 1.084024 3.872938 2.146622 3.397557 47 H 2.146497 3.873696 1.084722 3.410557 2.159932 48 H 3.875075 2.148153 3.410759 1.084860 2.158779 31 32 33 34 35 31 C 0.000000 32 H 9.794758 0.000000 33 H 8.389264 3.251643 0.000000 34 H 10.020477 2.606029 1.778844 0.000000 35 H 8.268109 3.059464 4.267325 4.749768 0.000000 36 H 9.997035 2.496649 4.717044 4.526729 1.776012 37 H 9.042316 2.473784 4.855215 4.877538 1.774094 38 H 8.746039 4.034309 2.601121 3.461042 3.493297 39 H 10.557240 4.319883 4.530197 4.581392 3.545950 40 H 13.959966 4.494432 6.149629 4.650970 6.437144 41 H 13.029657 5.806859 6.601934 6.116195 5.555542 42 H 11.848476 4.914311 3.580125 2.546433 6.846328 43 H 6.634811 5.142990 4.666571 5.397565 5.927529 44 H 11.055499 6.968892 4.766426 5.189944 7.122792 45 H 4.580756 6.845455 5.856982 7.043609 6.741536 46 H 4.596444 5.573523 4.603639 6.100870 3.774272 47 H 2.676230 8.956731 7.680416 9.109419 8.225126 48 H 2.676224 8.048620 6.793184 8.423614 6.053544 36 37 38 39 40 36 H 0.000000 37 H 1.772142 0.000000 38 H 3.990815 4.822449 0.000000 39 H 3.172210 4.712514 2.411729 0.000000 40 H 4.929816 6.132034 6.056149 4.951078 0.000000 41 H 4.521635 6.288677 4.767980 2.498422 4.300611 42 H 6.419409 7.186522 4.508467 5.357719 4.701316 43 H 6.815650 5.592942 6.666770 8.346750 9.355404 44 H 7.266488 8.339089 3.663079 4.660467 7.153722 45 H 8.036357 6.790845 7.425089 9.303447 11.175915 46 H 5.494234 4.855462 4.484314 6.059961 9.521754 47 H 9.761048 8.567467 8.806097 10.751304 13.284506 48 H 7.820871 7.150374 6.536480 8.124243 11.948504 41 42 43 44 45 41 H 0.000000 42 H 6.242636 0.000000 43 H 10.485190 7.609950 0.000000 44 H 5.805911 4.167893 9.290682 0.000000 45 H 11.651673 9.135921 2.249032 9.994939 0.000000 46 H 8.513033 8.096151 4.799219 7.560224 4.298525 47 H 13.205175 11.054613 4.700066 11.190437 2.451354 48 H 10.555188 10.232825 6.348303 9.094683 4.959824 46 47 48 46 H 0.000000 47 H 4.957660 0.000000 48 H 2.478792 4.306763 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2742192 0.0622522 0.0594928 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1921296793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000003 -0.000476 0.000034 Rot= 1.000000 -0.000212 -0.000035 0.000079 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2413 905. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3529 231. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957057 A.U. after 8 cycles NFock= 8 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 -0.000005717 -0.000038296 -0.000024925 2 9 -0.000000155 -0.000003485 0.000000101 3 9 -0.000002339 0.000000760 0.000000391 4 8 -0.000002379 -0.000007636 -0.000006700 5 7 -0.000018052 -0.000009565 0.000009107 6 7 0.000010314 -0.000016878 -0.000001215 7 7 0.000027511 0.000017370 0.000013713 8 7 0.000025727 0.000002704 0.000011052 9 7 -0.000009559 -0.000000225 0.000004076 10 6 0.000013177 -0.000006328 0.000005132 11 6 -0.000007484 0.000015035 0.000003040 12 6 0.000001500 0.000003667 -0.000007833 13 6 -0.000008522 0.000002172 -0.000019834 14 6 0.000003114 -0.000008406 -0.000005271 15 6 0.000000927 0.000028039 0.000012803 16 6 -0.000003981 -0.000004137 0.000010022 17 6 0.000001805 0.000002177 0.000003109 18 6 -0.000015992 -0.000014141 -0.000011367 19 6 0.000001815 0.000000469 -0.000000525 20 6 -0.000008062 -0.000001526 0.000004618 21 6 0.000000816 0.000001483 -0.000002048 22 6 0.000007943 0.000023596 0.000016257 23 6 0.000006938 0.000004826 -0.000007851 24 6 0.000009348 -0.000003105 -0.000001970 25 6 -0.000035803 -0.000015167 -0.000003121 26 6 0.000008547 0.000002487 -0.000001909 27 6 -0.000004506 0.000002012 -0.000004112 28 6 -0.000010627 -0.000002537 0.000001258 29 6 0.000000185 0.000000317 0.000009455 30 6 0.000000720 0.000000613 -0.000003716 31 6 0.000009987 0.000005128 -0.000005449 32 1 0.000001115 -0.000002839 0.000001723 33 1 0.000000526 -0.000000849 0.000002099 34 1 -0.000002849 -0.000003899 -0.000000311 35 1 0.000000365 0.000005464 -0.000001292 36 1 0.000000533 0.000002862 -0.000002219 37 1 -0.000000813 0.000001208 -0.000004841 38 1 -0.000001375 0.000007305 0.000001985 39 1 0.000004314 0.000003624 0.000004673 40 1 0.000000620 -0.000001978 -0.000000151 41 1 -0.000001307 0.000003478 0.000000572 42 1 -0.000002785 -0.000000005 0.000003831 43 1 0.000008196 0.000005811 -0.000002572 44 1 0.000000993 0.000001250 0.000005978 45 1 -0.000009056 -0.000009168 -0.000001022 46 1 0.000001057 0.000003373 -0.000000765 47 1 0.000003179 -0.000000721 -0.000001135 48 1 0.000000089 0.000003660 -0.000002840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038296 RMS 0.000009140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018176 RMS 0.000004881 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= 7.86D-08 DEPred=-1.18D-07 R=-6.66D-01 Trust test=-6.66D-01 RLast= 3.78D-02 DXMaxT set to 5.30D-02 ITU= -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00043 0.00186 0.00209 0.00331 0.00479 Eigenvalues --- 0.00651 0.00976 0.01326 0.01384 0.01498 Eigenvalues --- 0.01767 0.01798 0.01892 0.02042 0.02062 Eigenvalues --- 0.02126 0.02134 0.02153 0.02163 0.02170 Eigenvalues --- 0.02173 0.02186 0.02204 0.02207 0.02227 Eigenvalues --- 0.02235 0.02261 0.02267 0.02278 0.02457 Eigenvalues --- 0.02485 0.02510 0.02946 0.03186 0.03835 Eigenvalues --- 0.04497 0.04886 0.04999 0.05142 0.05446 Eigenvalues --- 0.05603 0.05684 0.05761 0.05883 0.06263 Eigenvalues --- 0.06703 0.07947 0.08838 0.09294 0.12473 Eigenvalues --- 0.14535 0.15469 0.15895 0.15982 0.16000 Eigenvalues --- 0.16002 0.16002 0.16005 0.16008 0.16027 Eigenvalues --- 0.16073 0.16174 0.16234 0.16490 0.16863 Eigenvalues --- 0.17830 0.18852 0.19671 0.21856 0.22046 Eigenvalues --- 0.22537 0.22736 0.23213 0.23755 0.24047 Eigenvalues --- 0.24177 0.24388 0.24768 0.24923 0.24993 Eigenvalues --- 0.25033 0.25387 0.25872 0.26151 0.26547 Eigenvalues --- 0.27595 0.28227 0.29263 0.31254 0.31656 Eigenvalues --- 0.32306 0.33119 0.33693 0.34201 0.34441 Eigenvalues --- 0.34517 0.34552 0.34669 0.34841 0.35066 Eigenvalues --- 0.35401 0.35413 0.35438 0.35485 0.35503 Eigenvalues --- 0.35598 0.35788 0.35969 0.36057 0.36390 Eigenvalues --- 0.37263 0.40527 0.41023 0.41738 0.42273 Eigenvalues --- 0.42731 0.43124 0.44346 0.45437 0.45939 Eigenvalues --- 0.46523 0.46792 0.46972 0.47530 0.47583 Eigenvalues --- 0.47855 0.48164 0.49479 0.50871 0.52227 Eigenvalues --- 0.52769 0.53843 0.55185 0.56679 0.61015 Eigenvalues --- 0.64287 0.64835 1.26330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.36385287D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36395 0.63605 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00766716 RMS(Int)= 0.00002548 Iteration 2 RMS(Cart)= 0.00004228 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00001 -0.00005 -0.00002 -0.00007 3.30687 R2 3.23508 0.00001 0.00006 0.00001 0.00006 3.23515 R3 2.55508 0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53425 0.00000 0.00001 0.00000 0.00001 2.53426 R5 2.65696 0.00000 0.00001 0.00001 0.00002 2.65697 R6 1.84692 0.00001 0.00002 0.00001 0.00002 1.84694 R7 2.55384 0.00001 0.00002 0.00000 0.00002 2.55386 R8 2.73981 0.00000 0.00001 0.00001 0.00002 2.73983 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53602 R10 2.45486 -0.00000 0.00000 0.00000 0.00001 2.45486 R11 2.60339 -0.00001 -0.00006 -0.00001 -0.00006 2.60333 R12 2.50140 0.00000 0.00000 0.00000 0.00001 2.50141 R13 2.50295 -0.00001 -0.00001 -0.00000 -0.00001 2.50294 R14 2.55788 -0.00001 -0.00002 -0.00001 -0.00003 2.55785 R15 2.19854 -0.00001 -0.00001 -0.00000 -0.00001 2.19853 R16 2.95201 -0.00000 -0.00005 -0.00000 -0.00005 2.95195 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90085 0.00001 0.00004 0.00001 0.00005 2.90090 R19 2.89342 0.00000 0.00004 0.00000 0.00004 2.89346 R20 2.84575 0.00000 0.00001 0.00000 0.00001 2.84577 R21 2.06762 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05945 0.00000 0.00000 0.00000 0.00001 2.05945 R24 2.63800 0.00001 0.00002 0.00001 0.00003 2.63803 R25 2.64013 -0.00001 -0.00002 -0.00001 -0.00002 2.64011 R26 2.06163 0.00000 0.00001 -0.00000 0.00001 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61793 -0.00000 -0.00001 -0.00000 -0.00001 2.61792 R30 2.63012 0.00000 0.00001 0.00000 0.00002 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59608 0.00000 0.00000 0.00001 0.00001 2.59609 R33 2.77843 -0.00000 -0.00001 0.00001 -0.00000 2.77843 R34 2.62127 0.00000 0.00001 0.00000 0.00001 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61972 -0.00001 -0.00002 -0.00001 -0.00002 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04202 0.00000 0.00002 -0.00001 0.00001 2.04203 R40 2.65280 -0.00001 -0.00003 0.00001 -0.00002 2.65278 R41 2.65171 -0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61719 -0.00001 -0.00000 -0.00001 -0.00001 2.61719 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04851 -0.00000 0.00002 -0.00000 0.00002 2.04853 R47 2.65180 0.00000 0.00000 0.00000 0.00001 2.65181 R48 2.04983 0.00000 0.00001 0.00000 0.00001 2.04984 R49 2.64954 -0.00000 0.00001 -0.00000 0.00001 2.64954 R50 2.05009 0.00000 0.00001 0.00000 0.00001 2.05010 R51 2.69958 0.00000 0.00001 0.00000 0.00001 2.69959 A1 1.56319 0.00000 0.00002 0.00000 0.00002 1.56321 A2 1.86956 -0.00000 0.00000 -0.00002 -0.00001 1.86955 A3 2.09803 -0.00000 -0.00004 0.00001 -0.00004 2.09799 A4 1.91031 -0.00000 -0.00001 -0.00000 -0.00002 1.91029 A5 2.27447 0.00001 0.00006 -0.00000 0.00006 2.27453 A6 1.95682 -0.00000 -0.00001 0.00000 -0.00001 1.95681 A7 1.79363 -0.00000 0.00000 0.00000 0.00001 1.79364 A8 1.79180 0.00001 0.00001 0.00001 0.00002 1.79182 A9 1.87342 0.00000 0.00005 -0.00001 0.00004 1.87346 A10 1.90479 0.00000 0.00006 0.00001 0.00007 1.90485 A11 1.93158 -0.00000 -0.00005 0.00000 -0.00005 1.93154 A12 1.91912 -0.00000 -0.00005 0.00000 -0.00005 1.91908 A13 1.90853 0.00000 -0.00002 -0.00000 -0.00002 1.90851 A14 1.92571 0.00000 0.00001 -0.00000 0.00001 1.92572 A15 1.94266 -0.00000 -0.00002 -0.00000 -0.00003 1.94264 A16 1.97252 0.00001 0.00005 0.00001 0.00006 1.97257 A17 1.85441 -0.00000 0.00004 0.00000 0.00004 1.85445 A18 1.92023 -0.00001 -0.00006 0.00000 -0.00006 1.92018 A19 1.89866 0.00000 0.00001 0.00000 0.00001 1.89867 A20 1.87152 -0.00000 -0.00001 -0.00002 -0.00002 1.87149 A21 1.94713 0.00002 0.00005 0.00003 0.00007 1.94720 A22 1.89189 -0.00001 0.00001 0.00000 0.00001 1.89191 A23 1.87692 -0.00000 0.00002 -0.00002 0.00001 1.87693 A24 1.89619 -0.00000 -0.00001 0.00000 -0.00001 1.89619 A25 1.94542 -0.00001 -0.00007 -0.00002 -0.00009 1.94533 A26 1.90526 0.00000 0.00001 -0.00000 0.00000 1.90526 A27 2.14808 -0.00000 0.00002 -0.00001 0.00000 2.14809 A28 2.10610 -0.00000 -0.00003 0.00001 -0.00002 2.10608 A29 2.02899 0.00000 0.00001 0.00001 0.00001 2.02900 A30 1.92662 -0.00001 -0.00007 -0.00001 -0.00008 1.92655 A31 1.93086 -0.00000 0.00001 -0.00001 0.00001 1.93087 A32 1.91963 0.00000 0.00001 0.00001 0.00002 1.91965 A33 1.89931 0.00000 0.00001 -0.00000 0.00001 1.89932 A34 1.89611 0.00000 0.00004 0.00000 0.00004 1.89615 A35 1.89051 0.00000 0.00001 0.00000 0.00001 1.89052 A36 1.98166 0.00000 0.00001 0.00000 0.00001 1.98167 A37 2.10795 -0.00001 0.00000 -0.00001 -0.00001 2.10794 A38 2.19321 0.00000 -0.00002 0.00001 -0.00001 2.19320 A39 2.08303 0.00000 0.00002 0.00000 0.00002 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04181 A41 2.15836 -0.00000 -0.00002 -0.00001 -0.00003 2.15833 A42 2.13458 -0.00000 0.00001 -0.00000 0.00000 2.13459 A43 2.05675 -0.00001 -0.00005 -0.00001 -0.00005 2.05670 A44 2.09182 0.00001 0.00004 0.00001 0.00005 2.09186 A45 1.99989 0.00001 0.00005 -0.00000 0.00005 1.99994 A46 2.07785 0.00001 -0.00011 0.00000 -0.00011 2.07774 A47 2.20545 -0.00002 0.00006 -0.00000 0.00006 2.20551 A48 2.04870 0.00000 0.00001 0.00000 0.00001 2.04871 A49 2.11038 -0.00000 -0.00000 -0.00000 -0.00001 2.11038 A50 2.12410 0.00000 -0.00001 0.00000 -0.00000 2.12410 A51 2.06647 -0.00000 -0.00001 -0.00000 -0.00001 2.06645 A52 2.12108 0.00000 0.00001 0.00000 0.00001 2.12109 A53 2.09564 -0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 0.00000 1.92707 A55 2.14400 0.00000 0.00003 0.00001 0.00004 2.14404 A56 2.21209 -0.00000 -0.00004 -0.00001 -0.00005 2.21205 A57 1.92319 -0.00001 -0.00006 -0.00001 -0.00007 1.92312 A58 2.10515 0.00001 0.00013 0.00001 0.00014 2.10529 A59 2.25484 -0.00000 -0.00007 -0.00000 -0.00007 2.25477 A60 2.06902 -0.00000 -0.00001 -0.00000 -0.00002 2.06901 A61 2.08490 0.00000 0.00001 0.00000 0.00001 2.08490 A62 2.12926 0.00000 0.00001 0.00000 0.00001 2.12927 A63 2.12540 -0.00002 0.00003 0.00000 0.00004 2.12543 A64 2.08623 0.00001 -0.00010 -0.00000 -0.00010 2.08613 A65 2.07156 0.00001 0.00006 -0.00000 0.00006 2.07162 A66 2.00193 0.00000 -0.00000 -0.00001 -0.00001 2.00192 A67 2.12296 -0.00000 -0.00001 0.00000 -0.00001 2.12295 A68 2.15828 0.00000 0.00001 0.00001 0.00002 2.15830 A69 2.11005 -0.00000 -0.00003 0.00000 -0.00003 2.11002 A70 2.10222 -0.00001 -0.00006 -0.00000 -0.00007 2.10215 A71 2.07092 0.00001 0.00009 -0.00000 0.00009 2.07101 A72 2.11095 -0.00001 -0.00005 -0.00000 -0.00005 2.11091 A73 2.07400 0.00000 -0.00004 0.00001 -0.00003 2.07397 A74 2.09823 0.00000 0.00008 -0.00000 0.00008 2.09831 A75 2.09139 -0.00000 -0.00001 -0.00000 -0.00001 2.09138 A76 2.09840 0.00000 0.00002 0.00000 0.00002 2.09843 A77 2.09339 -0.00000 -0.00001 -0.00000 -0.00001 2.09337 A78 2.09049 0.00000 0.00000 0.00001 0.00001 2.09050 A79 2.09961 -0.00000 0.00002 -0.00000 0.00002 2.09963 A80 2.09308 -0.00000 -0.00002 -0.00000 -0.00003 2.09306 A81 2.09192 -0.00000 0.00002 -0.00000 0.00002 2.09194 A82 2.09501 0.00000 -0.00001 0.00001 0.00000 2.09501 A83 2.09626 -0.00000 -0.00001 -0.00000 -0.00002 2.09624 A84 3.14155 0.00000 -0.00001 0.00001 0.00000 3.14155 A85 3.14163 -0.00000 -0.00006 -0.00001 -0.00008 3.14155 D1 0.00681 0.00002 0.00016 0.00021 0.00038 0.00719 D2 3.12105 0.00001 -0.00022 0.00011 -0.00011 3.12094 D3 -0.00335 -0.00002 -0.00027 -0.00021 -0.00048 -0.00383 D4 -3.14147 -0.00001 -0.00132 -0.00012 -0.00144 3.14028 D5 -2.80517 -0.00000 0.00028 -0.00011 0.00018 -2.80499 D6 -0.72592 -0.00000 0.00029 -0.00011 0.00018 -0.72573 D7 1.39650 0.00000 0.00031 -0.00010 0.00021 1.39671 D8 3.11393 -0.00001 0.00001 0.00001 0.00002 3.11395 D9 -0.00107 -0.00001 -0.00014 -0.00011 -0.00025 -0.00131 D10 -0.98119 -0.00000 0.00001 0.00006 0.00007 -0.98111 D11 1.10594 -0.00000 0.00003 0.00009 0.00012 1.10606 D12 -3.11950 -0.00000 0.00006 0.00008 0.00013 -3.11936 D13 2.12751 0.00000 0.00018 0.00022 0.00040 2.12791 D14 -2.06855 0.00000 0.00021 0.00024 0.00045 -2.06810 D15 -0.01080 0.00000 0.00023 0.00023 0.00046 -0.01034 D16 -0.00381 0.00000 0.00005 0.00007 0.00012 -0.00368 D17 -3.13857 0.00000 0.00007 0.00004 0.00011 -3.13846 D18 -3.11525 -0.00000 -0.00011 -0.00007 -0.00018 -3.11543 D19 0.03317 0.00000 -0.00009 -0.00010 -0.00019 0.03298 D20 -0.00823 -0.00001 -0.00001 -0.00015 -0.00016 -0.00840 D21 -3.12089 -0.00000 0.00039 -0.00004 0.00036 -3.12054 D22 0.00566 -0.00000 -0.00021 -0.00002 -0.00022 0.00544 D23 -3.13765 0.00000 0.00064 0.00002 0.00066 -3.13698 D24 0.00568 0.00002 0.00018 0.00012 0.00030 0.00598 D25 -3.14031 -0.00000 0.00002 0.00002 0.00004 -3.14027 D26 0.00675 0.00001 0.00006 -0.00000 0.00006 0.00681 D27 3.14118 0.00001 0.00004 0.00003 0.00007 3.14125 D28 -0.00789 -0.00002 -0.00015 -0.00008 -0.00023 -0.00812 D29 3.13820 0.00000 0.00001 0.00002 0.00003 3.13823 D30 -0.92500 0.00000 0.00044 0.00011 0.00055 -0.92446 D31 1.24617 0.00000 0.00038 0.00011 0.00050 1.24667 D32 -2.98929 0.00000 0.00042 0.00010 0.00053 -2.98877 D33 -2.99502 0.00000 0.00037 0.00010 0.00047 -2.99455 D34 -0.82384 -0.00000 0.00031 0.00011 0.00042 -0.82342 D35 1.22388 -0.00000 0.00035 0.00010 0.00045 1.22433 D36 1.17125 0.00000 0.00039 0.00011 0.00050 1.17175 D37 -2.94076 -0.00000 0.00034 0.00011 0.00045 -2.94031 D38 -0.89304 -0.00000 0.00038 0.00010 0.00048 -0.89256 D39 1.15779 -0.00000 -0.00029 -0.00001 -0.00030 1.15749 D40 -0.92678 -0.00000 -0.00033 -0.00003 -0.00036 -0.92714 D41 -3.02687 -0.00000 -0.00028 -0.00003 -0.00030 -3.02718 D42 -3.07477 0.00000 -0.00022 -0.00002 -0.00024 -3.07502 D43 1.12383 -0.00000 -0.00026 -0.00004 -0.00030 1.12353 D44 -0.97625 0.00000 -0.00021 -0.00003 -0.00025 -0.97650 D45 -0.96818 -0.00000 -0.00027 -0.00002 -0.00029 -0.96847 D46 -3.05276 -0.00000 -0.00031 -0.00004 -0.00035 -3.05311 D47 1.13034 0.00000 -0.00026 -0.00004 -0.00030 1.13005 D48 -3.09931 -0.00000 -0.00004 -0.00004 -0.00009 -3.09939 D49 0.04726 -0.00000 -0.00002 -0.00005 -0.00007 0.04719 D50 1.12366 -0.00000 -0.00006 -0.00003 -0.00009 1.12357 D51 -2.01295 -0.00000 -0.00004 -0.00004 -0.00008 -2.01303 D52 -0.98926 0.00000 0.00000 -0.00003 -0.00003 -0.98929 D53 2.15731 0.00000 0.00002 -0.00004 -0.00002 2.15729 D54 1.12777 0.00000 0.00006 0.00001 0.00007 1.12784 D55 -0.97554 0.00000 0.00009 0.00002 0.00011 -0.97543 D56 -3.06334 0.00000 0.00007 0.00002 0.00008 -3.06326 D57 -1.07260 -0.00000 0.00006 0.00000 0.00006 -1.07254 D58 3.10728 -0.00000 0.00009 0.00001 0.00009 3.10737 D59 1.01948 -0.00000 0.00006 0.00001 0.00007 1.01954 D60 -3.11795 0.00000 0.00009 0.00002 0.00011 -3.11783 D61 1.06193 0.00000 0.00012 0.00003 0.00015 1.06208 D62 -1.02587 0.00000 0.00010 0.00002 0.00012 -1.02575 D63 1.92521 0.00001 0.00239 -0.00011 0.00229 1.92750 D64 -1.24726 -0.00000 0.00196 -0.00023 0.00173 -1.24552 D65 -2.17460 0.00001 0.00236 -0.00010 0.00225 -2.17235 D66 0.93612 -0.00000 0.00192 -0.00022 0.00170 0.93782 D67 -0.11243 0.00000 0.00233 -0.00011 0.00222 -0.11021 D68 2.99829 -0.00001 0.00190 -0.00023 0.00167 2.99996 D69 -0.00123 -0.00000 0.00002 -0.00001 0.00001 -0.00122 D70 3.14141 0.00000 0.00002 -0.00000 0.00002 3.14142 D71 3.13559 -0.00000 0.00000 -0.00000 -0.00000 3.13559 D72 -0.00496 0.00000 -0.00000 0.00000 0.00000 -0.00495 D73 3.14121 -0.00000 -0.00002 0.00000 -0.00002 3.14119 D74 0.00793 -0.00000 -0.00003 0.00000 -0.00002 0.00791 D75 0.00427 -0.00000 -0.00001 -0.00000 -0.00001 0.00426 D76 -3.12902 -0.00000 -0.00001 -0.00000 -0.00001 -3.12903 D77 -3.13846 0.00000 0.00000 0.00000 0.00001 -3.13846 D78 0.00315 0.00000 -0.00000 -0.00000 -0.00000 0.00315 D79 0.00211 -0.00000 0.00000 -0.00000 0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 -0.00001 -0.00001 -3.13947 D81 -0.00086 0.00000 0.00001 0.00000 0.00001 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 0.00000 -3.14100 D83 3.13227 0.00000 0.00001 0.00000 0.00001 3.13228 D84 -0.00788 0.00000 0.00001 -0.00000 0.00000 -0.00787 D85 -0.00043 0.00002 0.00033 0.00018 0.00050 0.00007 D86 3.13730 0.00000 0.00149 0.00007 0.00157 3.13887 D87 -3.14016 0.00001 -0.00060 0.00014 -0.00046 -3.14062 D88 -0.00243 0.00000 0.00057 0.00003 0.00060 -0.00182 D89 -3.12989 0.00000 0.01100 -0.00000 0.01100 -3.11889 D90 0.01194 0.00000 0.01109 0.00000 0.01109 0.02304 D91 0.00976 0.00001 0.01196 0.00004 0.01200 0.02176 D92 -3.13159 0.00001 0.01205 0.00004 0.01209 -3.11949 D93 -3.14144 0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00001 0.00001 0.00014 D96 -3.13994 0.00000 0.00000 0.00001 0.00001 -3.13993 D97 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D101 3.14154 0.00000 0.00073 0.00001 0.00074 -3.14091 D102 0.00059 0.00000 0.00160 0.00003 0.00163 0.00222 D103 -0.00029 0.00000 0.00063 0.00001 0.00064 0.00035 D104 -3.14124 0.00000 0.00150 0.00002 0.00153 -3.13971 D105 -3.14138 -0.00000 -0.00063 -0.00001 -0.00064 3.14117 D106 0.00104 0.00000 -0.00044 -0.00002 -0.00046 0.00058 D107 0.00045 -0.00000 -0.00054 -0.00001 -0.00055 -0.00010 D108 -3.14032 0.00000 -0.00035 -0.00002 -0.00037 -3.14069 D109 -0.00008 -0.00000 -0.00029 0.00000 -0.00028 -0.00036 D110 -3.14130 0.00000 0.00011 0.00000 0.00011 -3.14119 D111 3.14088 -0.00000 -0.00114 -0.00001 -0.00116 3.13972 D112 -0.00034 -0.00000 -0.00075 -0.00001 -0.00076 -0.00111 D113 -0.00024 0.00000 0.00010 0.00000 0.00011 -0.00013 D114 3.14157 0.00000 0.00027 0.00000 0.00027 -3.14135 D115 3.14052 -0.00000 -0.00009 0.00001 -0.00008 3.14044 D116 -0.00086 -0.00000 0.00008 0.00001 0.00009 -0.00077 D117 0.00029 -0.00000 -0.00016 -0.00001 -0.00017 0.00012 D118 -3.14138 -0.00000 -0.00001 -0.00001 -0.00001 -3.14139 D119 3.14152 -0.00000 -0.00056 -0.00001 -0.00056 3.14095 D120 -0.00015 -0.00000 -0.00040 -0.00001 -0.00041 -0.00056 D121 -0.00014 -0.00000 0.00025 0.00000 0.00026 0.00012 D122 3.14153 0.00000 0.00010 0.00000 0.00010 -3.14155 D123 3.14124 -0.00000 0.00009 0.00001 0.00010 3.14134 D124 -0.00027 0.00000 -0.00007 0.00001 -0.00006 -0.00034 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.051789 0.000006 NO RMS Displacement 0.007669 0.000004 NO Predicted change in Energy=-1.682046D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751624 -1.714087 2.562608 2 9 0 -3.569216 -1.143416 1.731588 3 9 0 -7.010232 -1.112390 -1.438668 4 8 0 -0.873584 0.290746 -1.258238 5 7 0 -2.131124 2.040737 0.731123 6 7 0 1.550396 -1.017614 0.229676 7 7 0 -1.823937 2.743256 -0.381762 8 7 0 -3.485184 3.761580 0.751817 9 7 0 8.661443 0.928708 -1.670816 10 6 0 -1.561389 -0.209626 -0.138678 11 6 0 -0.886653 -1.562039 0.256148 12 6 0 -1.438468 0.801623 1.025917 13 6 0 -3.038227 -0.457531 -0.476307 14 6 0 -0.805301 -2.513458 -0.940774 15 6 0 0.478514 -1.383069 0.866123 16 6 0 -3.968982 -0.907824 0.461617 17 6 0 -3.519346 -0.242108 -1.770124 18 6 0 2.652286 -0.968368 1.055058 19 6 0 -5.304128 -1.135319 0.170398 20 6 0 -4.850942 -0.456318 -2.113762 21 6 0 -3.122426 2.659624 1.390881 22 6 0 2.404312 -1.315631 2.360901 23 6 0 -5.722328 -0.899900 -1.131058 24 6 0 3.949050 -0.565536 0.491272 25 6 0 -2.666270 3.762818 -0.325906 26 6 0 5.113765 -0.521607 1.273668 27 6 0 4.034358 -0.213375 -0.864363 28 6 0 6.325806 -0.138591 0.723797 29 6 0 5.241441 0.171267 -1.426150 30 6 0 6.397160 0.211086 -0.633340 31 6 0 7.645108 0.606586 -1.205169 32 1 0 -1.526879 -2.011876 1.020936 33 1 0 -0.380528 1.026739 1.182987 34 1 0 -1.859724 0.401170 1.947806 35 1 0 -0.152304 -2.100284 -1.710906 36 1 0 -1.796868 -2.677822 -1.370157 37 1 0 -0.403809 -3.479437 -0.623623 38 1 0 -1.072756 1.245913 -1.314965 39 1 0 -2.815667 0.096410 -2.522124 40 1 0 -5.989014 -1.483442 0.934328 41 1 0 -5.210768 -0.285591 -3.122113 42 1 0 -3.535647 2.282853 2.316173 43 1 0 3.087408 -1.360610 3.196990 44 1 0 -2.680695 4.529179 -1.088868 45 1 0 5.080611 -0.789692 2.324364 46 1 0 3.136115 -0.245706 -1.470371 47 1 0 7.219222 -0.108829 1.338250 48 1 0 5.295371 0.441616 -2.475406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436882 0.000000 3 F 8.753209 4.678896 0.000000 4 O 4.610805 4.273443 6.297603 0.000000 5 N 5.075754 3.634263 6.201281 2.932819 0.000000 6 N 2.562360 5.336853 8.722196 3.130714 4.812333 7 N 5.930492 4.755887 6.548336 2.772397 1.351447 8 N 7.156286 5.002599 6.401544 4.786174 2.189796 9 N 9.352619 12.863089 15.805738 9.565247 11.112399 10 C 3.861396 2.898487 5.674050 1.406010 2.478968 11 C 2.833166 3.090035 6.369679 2.392979 3.841133 12 C 3.672427 2.970057 6.386093 2.407790 1.449855 13 C 5.017660 2.372169 4.139058 2.420127 2.919257 14 C 3.916210 4.081392 6.380601 2.822943 5.029287 15 C 1.749922 4.146153 7.840067 3.023695 4.307073 16 C 5.229564 1.352088 3.591954 3.738444 3.484876 17 C 6.259431 3.616190 3.612968 2.747002 3.659888 18 C 2.537976 6.260625 9.980164 4.400961 5.660447 19 C 6.536801 2.333944 2.345296 4.868715 4.524345 20 C 7.405347 4.111160 2.355571 4.136352 4.661122 21 C 5.959073 3.844322 6.111421 4.205556 1.342006 22 C 1.711966 6.009054 10.154391 5.140351 5.872952 23 C 7.497875 3.590255 1.341071 4.994411 5.001180 24 C 3.979087 7.641770 11.141345 5.201134 6.619569 25 C 7.072623 5.396269 6.623888 4.017244 2.090276 26 C 4.702303 8.717253 12.437729 6.551245 7.703790 27 C 4.977209 8.088157 11.095991 4.949461 6.755721 28 C 6.077410 9.996838 13.545274 7.479572 8.733223 29 C 6.294698 9.451317 12.318743 6.118496 7.905913 30 C 6.767013 10.332290 13.496604 7.297983 8.828421 31 C 8.191568 11.723827 14.757655 8.524709 10.068799 32 H 2.767130 2.330320 6.076668 3.305072 4.107648 33 H 3.270665 3.895930 7.443247 2.596992 2.072911 34 H 3.416348 2.314057 6.347188 3.356096 2.059649 35 H 4.385106 4.943850 6.934063 2.538145 5.198777 36 H 4.784375 3.887987 5.443753 3.110848 5.176089 37 H 3.821460 4.585174 7.064845 3.851974 5.940646 38 H 5.208218 4.606809 6.389876 0.977359 2.436875 39 H 6.469773 4.494337 4.497716 2.325266 3.851314 40 H 6.938350 2.570343 2.609918 5.841465 5.229191 41 H 8.361027 5.195090 2.599164 4.755771 5.453753 42 H 5.866596 3.475944 6.139971 4.881750 2.131594 43 H 2.446073 6.819474 11.113653 6.185910 6.699458 44 H 8.005777 6.397091 7.120010 4.610710 3.131571 45 H 4.432989 8.677328 12.667005 7.032411 7.909416 46 H 4.909874 7.484643 10.183344 4.050983 6.149650 47 H 6.775377 10.845068 14.532577 8.508520 9.613439 48 H 7.118587 9.939418 12.446591 6.289695 8.245716 6 7 8 9 10 6 N 0.000000 7 N 5.089610 0.000000 8 N 6.962068 2.254268 0.000000 9 N 7.613608 10.719022 12.705701 0.000000 10 C 3.236006 2.974481 4.501605 10.399497 0.000000 11 C 2.497260 4.452078 5.944659 10.054011 1.562106 12 C 3.588444 2.429009 3.609089 10.454507 1.547261 13 C 4.676277 3.424686 4.416895 11.841908 1.535090 14 C 3.026022 5.383601 7.030130 10.099539 2.553951 15 C 1.299058 4.887234 6.495489 8.873595 2.558866 16 C 5.525340 4.317741 4.703361 12.940160 2.577661 17 C 5.504806 3.703291 4.731900 12.237332 2.548778 18 C 1.377622 5.989756 7.754540 6.865802 4.444745 19 C 6.855791 5.240224 5.256065 14.236834 3.867884 20 C 6.839875 4.732849 5.278968 13.590403 3.844863 21 C 6.058526 2.198938 1.324501 12.297545 3.606796 22 C 2.315190 6.471078 7.940616 7.774541 4.816422 23 C 7.399863 5.388087 5.502675 14.509583 4.332979 24 C 2.454862 6.711011 8.605791 5.395742 5.557738 25 C 6.398553 1.323688 1.353554 11.754065 4.127484 26 C 3.746137 7.844201 9.620808 4.833157 6.830061 27 C 2.830863 6.579832 8.657702 4.833698 5.642607 28 C 4.880715 8.714678 10.557823 3.511196 7.934529 29 C 4.216517 7.591143 9.684414 3.511408 6.934059 30 C 5.074015 8.605906 10.591760 2.591971 7.984998 31 C 6.468564 9.741980 11.733165 1.163411 9.303934 32 H 3.329305 4.966597 6.102473 10.940496 2.143362 33 H 2.969285 2.734648 4.159825 9.482143 2.160979 34 H 4.073554 3.303564 3.919804 11.138567 2.194423 35 H 2.799503 5.293474 7.178756 9.319792 2.834080 36 H 4.064472 5.510513 6.987066 11.066784 2.768390 37 H 3.256932 6.387266 7.988681 10.134453 3.502403 38 H 3.793467 1.917597 4.052157 9.745864 1.934168 39 H 5.279769 3.545486 4.959880 11.538695 2.710662 40 H 7.586582 6.078234 5.814871 15.074519 4.730519 41 H 7.581799 5.306040 5.862130 14.000679 4.714299 42 H 6.412051 3.228122 2.153228 12.903441 4.017019 43 H 3.359316 7.332837 8.684161 7.746378 5.836331 44 H 7.099831 2.103224 2.150473 11.914115 4.961046 45 H 4.111214 8.214477 9.826485 5.633535 7.107687 46 H 2.449593 5.892459 8.052208 5.652316 4.882750 47 H 5.847258 9.636990 11.397731 3.494418 8.904528 48 H 4.844756 7.769520 9.926493 3.495006 7.273209 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526994 2.530094 0.000000 14 C 1.531155 3.906218 3.070590 0.000000 15 C 1.505916 2.910882 3.876365 2.488139 0.000000 16 C 3.157684 3.105502 1.395984 3.814923 4.491069 17 C 3.574782 3.638307 1.397085 3.634954 4.922853 18 C 3.676247 4.457352 5.915063 4.280836 2.221026 19 C 4.438866 4.407605 2.451924 4.834606 5.829611 20 C 4.749177 4.804684 2.442784 4.687744 6.175896 21 C 4.910065 2.533985 3.634575 6.129148 5.439256 22 C 3.914224 4.586055 6.197363 4.757884 2.438771 23 C 5.074103 5.089124 2.797997 5.178507 6.532429 24 C 4.942906 5.583934 7.054779 5.333761 3.585176 25 C 5.644459 3.479022 4.239377 6.575173 6.147418 26 C 6.174371 6.689101 8.337955 6.626202 4.732204 27 C 5.224058 5.878367 7.087429 5.358966 4.123929 28 C 7.366442 7.826827 9.446009 7.698277 5.979950 29 C 6.586958 7.143610 8.357661 6.633734 5.509623 30 C 7.549112 8.031123 9.460351 7.706692 6.310316 31 C 8.923526 9.355594 10.760912 9.011880 7.720689 32 H 1.094141 2.814893 2.634749 2.149550 2.107360 33 H 2.795884 1.092970 3.466941 4.150155 2.577893 34 H 2.768170 1.089816 2.828880 4.236834 3.133832 35 H 2.167551 4.191120 3.542799 1.090972 2.748346 36 H 2.172172 4.239831 2.696226 1.092973 3.443065 37 H 2.164151 4.703082 4.011705 1.093113 2.718933 38 H 3.222983 2.410574 2.732790 3.787402 3.751683 39 H 3.767007 3.870736 2.131138 3.654265 4.951838 40 H 5.147834 5.092876 3.427758 5.607836 6.468667 41 H 5.633820 5.711255 3.427796 5.397200 7.034089 42 H 5.103339 2.873493 3.943993 6.408361 5.626288 43 H 4.947958 5.465561 7.199449 5.796838 3.498539 44 H 6.490808 4.462075 5.036897 7.289565 6.982640 45 H 6.362568 6.834957 8.594744 6.948125 4.863934 46 H 4.571242 5.315558 6.257438 4.577983 3.716939 47 H 8.305900 8.711032 10.422547 8.681541 6.876317 48 H 7.049357 7.598253 8.617060 6.950234 6.139821 16 17 18 19 20 16 C 0.000000 17 C 2.371923 0.000000 18 C 6.648084 6.826284 0.000000 19 C 1.385344 2.783685 8.007186 0.000000 20 C 2.759400 1.391805 8.161008 2.425656 0.000000 21 C 3.782442 4.309240 6.828060 4.544336 4.997938 22 C 6.662766 7.301201 1.373794 8.015663 8.567365 23 C 2.368734 2.386258 8.655516 1.387120 1.386285 24 C 7.925482 7.809959 1.470280 9.276255 9.178126 25 C 4.912448 4.341997 7.251084 5.585369 5.076448 26 C 9.127151 9.158242 2.511228 10.494110 10.524939 27 C 8.142108 7.607869 2.482803 9.440764 8.976000 28 C 10.326815 10.156642 3.780610 11.685678 11.535701 29 C 9.463614 8.777277 3.762829 10.745472 10.135230 30 C 10.483692 9.991735 4.273860 11.805886 11.364721 31 C 11.830414 11.210909 5.702400 13.138079 12.574044 32 H 2.737816 3.859019 4.307609 3.969808 4.826540 33 H 4.140037 4.492552 3.632462 5.471898 5.749140 34 H 2.893301 4.122033 4.799049 4.169400 5.116542 35 H 4.550698 3.846206 4.098477 5.568820 4.994209 36 H 3.347592 3.009918 5.347791 4.129589 3.849078 37 H 4.527847 4.636953 4.296878 5.489853 5.580032 38 H 4.022803 2.899514 4.939229 5.077507 4.220232 39 H 3.352810 1.084095 6.620309 3.867722 2.148165 40 H 2.152980 3.867070 8.657479 1.083442 3.411897 41 H 3.843478 2.165796 8.929869 3.401674 1.084156 42 H 3.715855 4.803491 7.102913 4.406334 5.371907 43 H 7.581551 8.341012 2.220599 8.923502 9.593708 44 H 5.798679 4.892098 7.953624 6.368256 5.533133 45 H 9.240071 9.540647 2.745874 10.611401 10.883191 46 H 7.392792 6.662209 2.670977 8.644144 8.015696 47 H 11.250902 11.180188 4.655740 12.619503 12.558902 48 H 9.811999 8.869280 4.630132 11.037952 10.192387 21 22 23 24 25 21 C 0.000000 22 C 6.876658 0.000000 23 C 5.078373 8.854879 0.000000 24 C 7.824111 2.538577 9.812202 0.000000 25 C 2.091045 7.662922 5.632823 7.947634 0.000000 26 C 8.829995 3.025506 11.106157 1.403793 9.024626 27 C 8.034911 3.778141 9.784445 1.403225 7.810151 28 C 9.876441 4.409495 12.213829 2.425968 9.858007 29 C 9.169616 4.960033 11.019924 2.426863 8.754523 30 C 10.035703 5.219117 12.180477 2.803772 9.739358 31 C 11.264734 6.624026 13.452261 4.232331 10.819400 32 H 4.950307 4.211237 4.844519 5.688430 6.038152 33 H 3.198052 3.824855 6.132012 4.664660 3.871369 34 H 2.646732 4.615198 5.108023 6.066125 4.137747 35 H 6.410883 4.871506 5.727331 4.901647 6.527956 36 H 6.153760 5.781545 4.315949 6.398612 6.582413 37 H 7.009791 4.634111 5.932802 5.355483 7.593261 38 H 3.677135 5.671287 5.124144 5.635811 3.138843 39 H 4.687832 7.286012 3.372889 7.435060 4.276475 40 H 5.058731 8.515350 2.162743 9.990193 6.336565 41 H 5.779495 9.440014 2.145546 9.850745 5.539210 42 H 1.081145 6.945085 5.176379 8.213664 3.150665 43 H 7.614877 1.080597 9.826276 2.948810 8.471430 44 H 3.136800 8.480566 6.223199 8.509199 1.081494 45 H 8.947569 2.727732 11.342644 2.165849 9.368214 46 H 7.469741 4.044616 8.889044 2.147370 7.144630 47 H 10.705923 5.068092 13.198750 3.408809 10.746256 48 H 9.525074 5.902204 11.180189 3.410002 8.890358 26 27 28 29 30 26 C 0.000000 27 C 2.414809 0.000000 28 C 1.384955 2.789010 0.000000 29 C 2.790232 1.385859 2.427784 0.000000 30 C 2.412596 2.411716 1.403277 1.402077 0.000000 31 C 3.718218 3.718333 2.452908 2.452743 1.428559 32 H 6.810501 6.141361 8.078499 7.520938 8.394557 33 H 5.709016 5.022026 6.822299 6.256674 7.064092 34 H 7.066508 6.559433 8.294121 7.865303 8.653010 35 H 6.255508 4.669603 7.193186 5.859481 7.028446 36 H 7.706875 6.350789 8.764141 7.593302 8.719563 37 H 6.541567 5.515654 7.633120 6.770565 7.737780 38 H 6.935285 5.330588 7.798212 6.405959 7.571996 39 H 8.812824 7.054571 9.703492 8.131651 9.405150 40 H 11.149528 10.262375 12.389824 11.594526 12.599457 41 H 11.223839 9.517090 12.161627 10.598758 11.882116 42 H 9.152275 8.582071 10.278487 9.772464 10.566575 43 H 2.917056 4.325211 4.254084 5.325404 5.300577 44 H 9.583612 8.223999 10.304896 9.047950 10.062847 45 H 1.084865 3.405109 2.129849 3.875005 3.388639 46 H 3.393666 1.084035 3.872980 2.146677 3.397602 47 H 2.146510 3.873732 1.084726 3.410569 2.159931 48 H 3.875091 2.148168 3.410768 1.084866 2.158771 31 32 33 34 35 31 C 0.000000 32 H 9.794755 0.000000 33 H 8.383952 3.251702 0.000000 34 H 10.016251 2.606275 1.778849 0.000000 35 H 8.269373 3.059450 4.266729 4.749603 0.000000 36 H 9.998272 2.496739 4.716815 4.526923 1.776021 37 H 9.045377 2.473782 4.854895 4.877607 1.774120 38 H 8.741964 4.034334 2.601342 3.461009 3.492998 39 H 10.555683 4.319621 4.530261 4.581155 3.546413 40 H 13.958329 4.494151 6.149630 4.650800 6.437775 41 H 13.028591 5.806544 6.602069 6.115980 5.556319 42 H 11.841411 4.915027 3.580043 2.546594 6.846625 43 H 6.634869 5.143054 4.667143 5.398004 5.927081 44 H 11.046378 6.969072 4.766464 5.189975 7.122462 45 H 4.580812 6.844821 5.867385 7.051822 6.736798 46 H 4.596493 5.574000 4.585434 6.087757 3.782990 47 H 2.676225 8.956370 7.685690 9.113667 8.222083 48 H 2.676188 8.049045 6.778056 8.412005 6.059940 36 37 38 39 40 36 H 0.000000 37 H 1.772149 0.000000 38 H 3.990373 4.822279 0.000000 39 H 3.171962 4.712541 2.411706 0.000000 40 H 4.930648 6.132350 6.056260 4.951073 0.000000 41 H 4.521817 6.288875 4.768063 2.498483 4.300607 42 H 6.420334 7.187127 4.508463 5.357987 4.702498 43 H 6.815426 5.592416 6.667733 8.347303 9.355008 44 H 7.266439 8.338980 3.662844 4.660673 7.154712 45 H 8.032075 6.782641 7.433190 9.307246 11.178107 46 H 5.500868 4.868784 4.468072 6.053671 9.517486 47 H 9.758334 8.562742 8.810890 10.753772 13.285715 48 H 7.826386 7.161314 6.522772 8.118515 11.944433 41 42 43 44 45 41 H 0.000000 42 H 6.243227 0.000000 43 H 10.485535 7.610225 0.000000 44 H 5.806665 4.167881 9.291351 0.000000 45 H 11.654643 9.147705 2.249506 10.008917 0.000000 46 H 8.508836 8.077371 4.798921 7.535273 4.298488 47 H 13.207223 11.060908 4.700400 11.198678 2.451460 48 H 10.551114 10.214512 6.348165 9.069084 4.959842 46 47 48 46 H 0.000000 47 H 4.957707 0.000000 48 H 2.478890 4.306759 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741292 0.0622924 0.0594949 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2679555975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000010 0.000278 -0.000006 Rot= 1.000000 0.000136 0.000022 -0.000049 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2336 1796. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 4.70D-15 for 1634 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 8 cycles NFock= 8 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 -0.000002513 0.000004529 -0.000000359 2 9 0.000000005 -0.000002369 0.000000277 3 9 0.000000480 0.000001553 -0.000000021 4 8 -0.000003396 0.000001909 0.000000741 5 7 0.000001652 0.000001067 0.000006581 6 7 -0.000002934 0.000003947 0.000001876 7 7 -0.000000798 -0.000004717 -0.000003170 8 7 0.000000203 -0.000003444 0.000005703 9 7 -0.000000784 0.000001967 0.000000217 10 6 0.000002676 0.000000811 -0.000000157 11 6 0.000000530 -0.000001463 0.000000419 12 6 0.000000327 0.000001124 -0.000000225 13 6 -0.000001425 -0.000000258 -0.000001195 14 6 -0.000000463 -0.000000277 -0.000004356 15 6 0.000003991 -0.000007413 -0.000005408 16 6 -0.000000535 -0.000001063 -0.000000811 17 6 -0.000001346 0.000002269 -0.000000612 18 6 -0.000000690 0.000002696 -0.000000475 19 6 0.000000344 -0.000000338 -0.000000346 20 6 0.000000042 0.000002232 0.000000910 21 6 -0.000003456 -0.000001492 0.000002142 22 6 0.000003285 -0.000010528 -0.000003500 23 6 -0.000000758 0.000001232 -0.000000979 24 6 0.000000443 -0.000000486 -0.000000899 25 6 0.000002295 0.000001767 0.000010485 26 6 0.000000671 -0.000001229 -0.000002169 27 6 -0.000000419 0.000001861 -0.000002480 28 6 -0.000001723 -0.000001255 0.000000140 29 6 0.000000206 0.000001541 0.000000954 30 6 0.000000842 0.000001316 -0.000001888 31 6 -0.000000278 0.000002551 -0.000000786 32 1 0.000001027 -0.000001101 -0.000001909 33 1 0.000000225 -0.000001139 0.000001285 34 1 0.000000377 -0.000003099 0.000000637 35 1 -0.000000347 0.000002393 -0.000001981 36 1 -0.000000278 0.000001738 -0.000003163 37 1 -0.000000257 0.000000993 -0.000004042 38 1 0.000001959 0.000002273 0.000002839 39 1 0.000000469 0.000002941 0.000001418 40 1 0.000000322 -0.000001546 -0.000000622 41 1 -0.000000849 0.000003582 0.000000555 42 1 -0.000000333 -0.000002779 0.000003480 43 1 0.000000451 -0.000003926 -0.000002611 44 1 -0.000000249 0.000000869 0.000006032 45 1 0.000000556 -0.000002669 -0.000000634 46 1 0.000000523 0.000001483 -0.000000536 47 1 0.000000307 -0.000001339 -0.000000957 48 1 -0.000000378 0.000003281 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010528 RMS 0.000002482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004427 RMS 0.000000985 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -1.35D-07 DEPred=-1.68D-07 R= 8.00D-01 Trust test= 8.00D-01 RLast= 2.41D-02 DXMaxT set to 5.30D-02 ITU= 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00048 0.00199 0.00269 0.00351 0.00488 Eigenvalues --- 0.00639 0.00980 0.01325 0.01399 0.01494 Eigenvalues --- 0.01786 0.01808 0.01890 0.02037 0.02062 Eigenvalues --- 0.02126 0.02134 0.02152 0.02161 0.02169 Eigenvalues --- 0.02173 0.02186 0.02204 0.02207 0.02228 Eigenvalues --- 0.02235 0.02261 0.02268 0.02279 0.02459 Eigenvalues --- 0.02475 0.02507 0.02932 0.03607 0.03833 Eigenvalues --- 0.04515 0.04892 0.04954 0.05176 0.05452 Eigenvalues --- 0.05600 0.05684 0.05755 0.05894 0.06333 Eigenvalues --- 0.06706 0.07923 0.08863 0.09296 0.12509 Eigenvalues --- 0.14669 0.15460 0.15765 0.15982 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16007 0.16020 Eigenvalues --- 0.16074 0.16143 0.16235 0.16453 0.16871 Eigenvalues --- 0.17849 0.18798 0.19741 0.21756 0.22080 Eigenvalues --- 0.22540 0.22705 0.23323 0.23832 0.24048 Eigenvalues --- 0.24152 0.24469 0.24761 0.24912 0.24989 Eigenvalues --- 0.25027 0.25451 0.25869 0.26158 0.26556 Eigenvalues --- 0.27501 0.28185 0.29245 0.31037 0.31613 Eigenvalues --- 0.32136 0.32814 0.33788 0.34188 0.34441 Eigenvalues --- 0.34511 0.34524 0.34678 0.34844 0.35059 Eigenvalues --- 0.35401 0.35414 0.35423 0.35482 0.35500 Eigenvalues --- 0.35590 0.35718 0.35881 0.36025 0.36458 Eigenvalues --- 0.37223 0.40689 0.41033 0.41739 0.42233 Eigenvalues --- 0.42755 0.43144 0.44371 0.45466 0.45938 Eigenvalues --- 0.46525 0.46822 0.47060 0.47535 0.47583 Eigenvalues --- 0.47817 0.48136 0.49687 0.51007 0.51942 Eigenvalues --- 0.52732 0.53640 0.55327 0.56652 0.60891 Eigenvalues --- 0.64095 0.64951 1.26064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.73332603D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50476 0.22225 0.27299 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00046645 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30687 -0.00000 0.00001 -0.00001 0.00001 3.30688 R2 3.23515 0.00000 -0.00001 0.00001 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55386 0.00000 -0.00000 0.00001 0.00000 2.55387 R8 2.73983 -0.00000 -0.00000 -0.00000 -0.00001 2.73982 R9 2.53602 0.00000 0.00000 -0.00000 0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00001 -0.00000 0.00000 2.60333 R12 2.50141 0.00000 -0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55785 -0.00000 0.00001 -0.00001 0.00000 2.55785 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95195 0.00000 0.00001 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90090 0.00000 -0.00001 0.00001 0.00000 2.90090 R19 2.89346 0.00000 -0.00000 0.00001 0.00000 2.89347 R20 2.84577 0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 -0.00000 0.00000 -0.00000 2.05945 R24 2.63803 0.00000 -0.00001 0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65278 -0.00000 -0.00000 0.00000 -0.00000 2.65278 R41 2.65171 0.00000 -0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 0.00000 -0.00000 2.04373 R43 2.61719 -0.00000 0.00000 -0.00001 -0.00000 2.61719 R44 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04853 -0.00000 -0.00000 -0.00000 -0.00000 2.04853 R47 2.65181 0.00000 -0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69959 -0.00000 -0.00000 0.00000 -0.00000 2.69959 A1 1.56321 -0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86955 0.00000 0.00001 0.00001 0.00002 1.86956 A3 2.09799 -0.00000 -0.00000 -0.00001 -0.00002 2.09798 A4 1.91029 0.00000 0.00000 0.00000 0.00001 1.91030 A5 2.27453 0.00000 -0.00000 0.00001 0.00001 2.27454 A6 1.95681 0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79364 -0.00000 -0.00000 -0.00000 -0.00001 1.79363 A8 1.79182 0.00000 -0.00000 0.00001 0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00001 1.87347 A10 1.90485 -0.00000 -0.00001 0.00001 -0.00000 1.90485 A11 1.93154 0.00000 0.00000 -0.00001 -0.00001 1.93153 A12 1.91908 0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92572 -0.00000 0.00000 -0.00001 -0.00001 1.92572 A15 1.94264 -0.00000 0.00000 -0.00000 -0.00000 1.94264 A16 1.97257 -0.00000 -0.00001 0.00001 -0.00000 1.97257 A17 1.85445 0.00000 -0.00000 0.00000 0.00000 1.85445 A18 1.92018 0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 -0.00000 -0.00000 0.00000 0.00000 1.89867 A20 1.87149 -0.00000 0.00001 -0.00001 -0.00000 1.87149 A21 1.94720 -0.00000 -0.00002 0.00001 -0.00001 1.94720 A22 1.89191 0.00000 -0.00000 -0.00001 -0.00001 1.89190 A23 1.87693 0.00000 0.00001 0.00000 0.00001 1.87693 A24 1.89619 0.00000 -0.00000 0.00000 0.00000 1.89619 A25 1.94533 0.00000 0.00001 -0.00001 0.00000 1.94533 A26 1.90526 -0.00000 0.00000 0.00000 0.00000 1.90527 A27 2.14809 0.00000 0.00001 -0.00000 0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A29 2.02900 -0.00000 -0.00000 0.00000 -0.00000 2.02900 A30 1.92655 -0.00000 0.00001 -0.00001 -0.00000 1.92654 A31 1.93087 0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 0.00001 0.00000 1.91965 A33 1.89932 0.00000 -0.00000 0.00000 -0.00000 1.89932 A34 1.89615 0.00000 -0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 -0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 -0.00000 1.98167 A37 2.10794 -0.00000 0.00001 -0.00001 -0.00001 2.10794 A38 2.19320 0.00000 -0.00000 0.00001 0.00001 2.19321 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04181 -0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05670 -0.00000 0.00001 -0.00001 -0.00001 2.05670 A44 2.09186 0.00000 -0.00001 0.00001 0.00001 2.09187 A45 1.99994 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07774 0.00000 0.00001 0.00000 0.00001 2.07775 A47 2.20551 -0.00000 -0.00000 -0.00000 -0.00001 2.20550 A48 2.04871 0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 0.00000 -0.00000 0.00000 0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14404 0.00000 -0.00001 0.00001 0.00000 2.14405 A56 2.21205 -0.00000 0.00001 -0.00001 -0.00000 2.21205 A57 1.92312 -0.00000 0.00001 -0.00001 0.00000 1.92312 A58 2.10529 0.00000 -0.00001 0.00001 -0.00000 2.10529 A59 2.25477 -0.00000 0.00001 -0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12543 -0.00000 -0.00000 -0.00000 -0.00001 2.12542 A64 2.08613 0.00000 0.00001 0.00000 0.00001 2.08615 A65 2.07162 -0.00000 -0.00000 -0.00000 -0.00000 2.07162 A66 2.00192 0.00000 0.00000 -0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11002 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 0.00000 0.00000 -0.00000 0.00000 2.10215 A71 2.07101 -0.00000 -0.00000 0.00000 -0.00000 2.07101 A72 2.11091 -0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07397 0.00000 -0.00000 0.00000 0.00000 2.07398 A74 2.09831 0.00000 -0.00000 0.00000 -0.00000 2.09830 A75 2.09138 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 0.00000 -0.00000 2.09842 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00001 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09194 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00001 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 0.00000 2.09624 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14155 0.00000 0.00001 0.00000 0.00001 3.14156 D1 0.00719 -0.00000 -0.00012 0.00005 -0.00007 0.00712 D2 3.12094 -0.00000 -0.00004 0.00002 -0.00002 3.12092 D3 -0.00383 0.00000 0.00012 -0.00005 0.00007 -0.00375 D4 3.14028 0.00000 0.00014 -0.00004 0.00010 3.14039 D5 -2.80499 0.00000 0.00003 0.00009 0.00013 -2.80486 D6 -0.72573 0.00000 0.00003 0.00010 0.00013 -0.72561 D7 1.39671 0.00000 0.00003 0.00009 0.00012 1.39683 D8 3.11395 0.00000 -0.00001 -0.00002 -0.00003 3.11392 D9 -0.00131 0.00000 0.00006 -0.00002 0.00005 -0.00127 D10 -0.98111 0.00000 -0.00003 -0.00005 -0.00009 -0.98120 D11 1.10606 0.00000 -0.00004 -0.00005 -0.00009 1.10597 D12 -3.11936 0.00000 -0.00004 -0.00005 -0.00009 -3.11945 D13 2.12791 -0.00000 -0.00012 -0.00006 -0.00018 2.12773 D14 -2.06810 -0.00000 -0.00013 -0.00005 -0.00018 -2.06829 D15 -0.01034 -0.00000 -0.00013 -0.00005 -0.00018 -0.01052 D16 -0.00368 -0.00000 -0.00004 -0.00001 -0.00005 -0.00373 D17 -3.13846 -0.00000 -0.00003 0.00001 -0.00001 -3.13847 D18 -3.11543 -0.00000 0.00004 -0.00000 0.00004 -3.11539 D19 0.03298 -0.00000 0.00005 0.00002 0.00007 0.03305 D20 -0.00840 0.00000 0.00008 -0.00003 0.00004 -0.00835 D21 -3.12054 0.00000 -0.00001 -0.00000 -0.00001 -3.12055 D22 0.00544 0.00000 0.00002 -0.00001 0.00002 0.00546 D23 -3.13698 -0.00000 -0.00005 -0.00001 -0.00006 -3.13704 D24 0.00598 -0.00000 -0.00007 0.00004 -0.00003 0.00595 D25 -3.14027 -0.00000 -0.00001 -0.00000 -0.00002 -3.14029 D26 0.00681 0.00000 -0.00000 0.00003 0.00002 0.00683 D27 3.14125 -0.00000 -0.00002 0.00001 -0.00001 3.14124 D28 -0.00812 0.00000 0.00005 -0.00004 0.00001 -0.00812 D29 3.13823 -0.00000 -0.00001 0.00000 -0.00001 3.13822 D30 -0.92446 -0.00000 -0.00008 0.00004 -0.00005 -0.92450 D31 1.24667 -0.00000 -0.00008 0.00004 -0.00004 1.24663 D32 -2.98877 -0.00000 -0.00008 0.00003 -0.00005 -2.98881 D33 -2.99455 -0.00000 -0.00007 0.00003 -0.00005 -2.99460 D34 -0.82342 0.00000 -0.00007 0.00003 -0.00005 -0.82346 D35 1.22433 -0.00000 -0.00007 0.00002 -0.00005 1.22428 D36 1.17175 -0.00000 -0.00008 0.00003 -0.00004 1.17170 D37 -2.94031 0.00000 -0.00008 0.00004 -0.00004 -2.94035 D38 -0.89256 -0.00000 -0.00007 0.00003 -0.00005 -0.89261 D39 1.15749 -0.00000 0.00003 -0.00004 -0.00001 1.15748 D40 -0.92714 0.00000 0.00004 -0.00004 -0.00000 -0.92715 D41 -3.02718 -0.00000 0.00003 -0.00004 -0.00001 -3.02718 D42 -3.07502 -0.00000 0.00002 -0.00003 -0.00000 -3.07502 D43 1.12353 0.00000 0.00004 -0.00003 0.00001 1.12354 D44 -0.97650 -0.00000 0.00003 -0.00003 0.00000 -0.97650 D45 -0.96847 0.00000 0.00003 -0.00003 -0.00000 -0.96847 D46 -3.05311 0.00000 0.00004 -0.00003 0.00001 -3.05310 D47 1.13005 0.00000 0.00003 -0.00003 0.00000 1.13005 D48 -3.09939 0.00000 0.00002 -0.00003 -0.00001 -3.09940 D49 0.04719 0.00000 0.00003 -0.00005 -0.00002 0.04717 D50 1.12357 -0.00000 0.00002 -0.00003 -0.00001 1.12356 D51 -2.01303 -0.00000 0.00002 -0.00005 -0.00003 -2.01306 D52 -0.98929 -0.00000 0.00001 -0.00003 -0.00001 -0.98930 D53 2.15729 -0.00000 0.00002 -0.00004 -0.00003 2.15726 D54 1.12784 -0.00000 -0.00001 0.00001 0.00000 1.12785 D55 -0.97543 -0.00000 -0.00002 0.00002 0.00000 -0.97542 D56 -3.06326 -0.00000 -0.00001 0.00001 0.00000 -3.06326 D57 -1.07254 0.00000 -0.00000 0.00001 0.00000 -1.07254 D58 3.10737 0.00000 -0.00001 0.00001 0.00000 3.10738 D59 1.01954 0.00000 -0.00001 0.00001 0.00000 1.01955 D60 -3.11783 -0.00000 -0.00001 0.00002 0.00000 -3.11783 D61 1.06208 0.00000 -0.00002 0.00002 0.00000 1.06208 D62 -1.02575 -0.00000 -0.00002 0.00002 0.00000 -1.02575 D63 1.92750 -0.00000 -0.00011 0.00003 -0.00007 1.92742 D64 -1.24552 0.00000 -0.00002 0.00000 -0.00002 -1.24554 D65 -2.17235 -0.00000 -0.00011 0.00003 -0.00007 -2.17242 D66 0.93782 0.00000 -0.00002 -0.00000 -0.00002 0.93780 D67 -0.11021 -0.00000 -0.00010 0.00003 -0.00007 -0.11028 D68 2.99996 0.00000 -0.00001 -0.00000 -0.00001 2.99995 D69 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D70 3.14142 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D71 3.13559 0.00000 0.00000 0.00001 0.00001 3.13560 D72 -0.00495 0.00000 -0.00000 0.00001 0.00001 -0.00495 D73 3.14119 0.00000 -0.00000 0.00001 0.00001 3.14120 D74 0.00791 0.00000 -0.00000 0.00001 0.00001 0.00791 D75 0.00426 -0.00000 0.00000 -0.00001 -0.00001 0.00425 D76 -3.12903 -0.00000 0.00000 -0.00001 -0.00001 -3.12903 D77 -3.13846 -0.00000 -0.00000 -0.00001 -0.00001 -3.13846 D78 0.00315 -0.00000 0.00000 -0.00001 -0.00001 0.00314 D79 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13947 D81 -0.00085 0.00000 -0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00001 0.00000 3.13228 D84 -0.00787 -0.00000 0.00000 0.00000 0.00000 -0.00787 D85 0.00007 -0.00000 -0.00011 0.00004 -0.00007 0.00000 D86 3.13887 -0.00000 -0.00013 0.00003 -0.00010 3.13877 D87 -3.14062 -0.00000 -0.00003 0.00004 0.00001 -3.14061 D88 -0.00182 0.00000 -0.00005 0.00003 -0.00002 -0.00184 D89 -3.11889 -0.00000 -0.00073 -0.00002 -0.00074 -3.11964 D90 0.02304 -0.00000 -0.00073 -0.00001 -0.00075 0.02229 D91 0.02176 -0.00000 -0.00081 -0.00002 -0.00083 0.02094 D92 -3.11949 -0.00000 -0.00082 -0.00001 -0.00083 -3.12033 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 -0.00000 0.00000 0.00000 -0.00216 D100 3.13790 0.00000 -0.00000 0.00001 0.00000 3.13791 D101 -3.14091 -0.00000 -0.00005 0.00001 -0.00005 -3.14096 D102 0.00222 -0.00000 -0.00012 0.00001 -0.00011 0.00211 D103 0.00035 0.00000 -0.00005 0.00000 -0.00004 0.00030 D104 -3.13971 -0.00000 -0.00011 0.00001 -0.00010 -3.13981 D105 3.14117 0.00000 0.00005 -0.00000 0.00004 3.14121 D106 0.00058 -0.00000 0.00004 -0.00001 0.00003 0.00060 D107 -0.00010 -0.00000 0.00004 -0.00000 0.00004 -0.00006 D108 -3.14069 -0.00000 0.00003 -0.00001 0.00002 -3.14067 D109 -0.00036 -0.00000 0.00002 -0.00000 0.00002 -0.00034 D110 -3.14119 -0.00000 -0.00001 -0.00000 -0.00001 -3.14120 D111 3.13972 0.00000 0.00008 -0.00001 0.00008 3.13980 D112 -0.00111 0.00000 0.00006 -0.00001 0.00005 -0.00106 D113 -0.00013 -0.00000 -0.00001 -0.00000 -0.00001 -0.00014 D114 -3.14135 -0.00000 -0.00002 -0.00000 -0.00002 -3.14137 D115 3.14044 0.00000 0.00000 0.00001 0.00001 3.14045 D116 -0.00077 0.00000 -0.00001 0.00001 -0.00000 -0.00078 D117 0.00012 -0.00000 0.00001 -0.00000 0.00001 0.00014 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14095 -0.00000 0.00004 -0.00000 0.00004 3.14099 D120 -0.00056 0.00000 0.00003 -0.00000 0.00003 -0.00053 D121 0.00012 0.00000 -0.00002 0.00000 -0.00002 0.00010 D122 -3.14155 0.00000 -0.00001 0.00000 -0.00000 -3.14156 D123 3.14134 0.00000 -0.00001 0.00000 -0.00001 3.14133 D124 -0.00034 0.00000 0.00000 0.00001 0.00001 -0.00033 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.003082 0.000006 NO RMS Displacement 0.000466 0.000004 NO Predicted change in Energy=-3.460219D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751657 -1.714077 2.562530 2 9 0 -3.569246 -1.143606 1.731508 3 9 0 -7.010209 -1.112303 -1.438802 4 8 0 -0.873601 0.290931 -1.258133 5 7 0 -2.131215 2.040696 0.731352 6 7 0 1.550411 -1.017545 0.229609 7 7 0 -1.823937 2.743356 -0.381419 8 7 0 -3.485411 3.761426 0.752058 9 7 0 8.661594 0.928354 -1.670897 10 6 0 -1.561404 -0.209567 -0.138630 11 6 0 -0.886635 -1.561997 0.256086 12 6 0 -1.438533 0.801581 1.026058 13 6 0 -3.038232 -0.457476 -0.476307 14 6 0 -0.805296 -2.513330 -0.940906 15 6 0 0.478541 -1.383045 0.866045 16 6 0 -3.968992 -0.907890 0.461553 17 6 0 -3.519336 -0.241915 -1.770107 18 6 0 2.652310 -0.968322 1.054983 19 6 0 -5.304130 -1.135379 0.170288 20 6 0 -4.850922 -0.456113 -2.113788 21 6 0 -3.122674 2.659414 1.391034 22 6 0 2.404355 -1.315672 2.360807 23 6 0 -5.722315 -0.899824 -1.131147 24 6 0 3.949083 -0.565516 0.491202 25 6 0 -2.666342 3.762857 -0.325546 26 6 0 5.113620 -0.520776 1.273815 27 6 0 4.034592 -0.214217 -0.864645 28 6 0 6.325689 -0.137853 0.723943 29 6 0 5.241706 0.170326 -1.426435 30 6 0 6.397253 0.210927 -0.633415 31 6 0 7.645230 0.606325 -1.205250 32 1 0 -1.526836 -2.011898 1.020859 33 1 0 -0.380604 1.026719 1.183165 34 1 0 -1.859794 0.401032 1.947903 35 1 0 -0.152322 -2.100089 -1.711021 36 1 0 -1.796870 -2.677677 -1.370280 37 1 0 -0.403783 -3.479327 -0.623835 38 1 0 -1.072701 1.246120 -1.314717 39 1 0 -2.815648 0.096708 -2.522051 40 1 0 -5.989019 -1.483600 0.934171 41 1 0 -5.210739 -0.285277 -3.122124 42 1 0 -3.535998 2.282505 2.316224 43 1 0 3.087475 -1.360767 3.196870 44 1 0 -2.680716 4.529311 -1.088416 45 1 0 5.080295 -0.788092 2.324703 46 1 0 3.136487 -0.247154 -1.470822 47 1 0 7.218964 -0.107452 1.338570 48 1 0 5.295792 0.439985 -2.475860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436918 0.000000 3 F 8.753248 4.678896 0.000000 4 O 4.610747 4.273448 6.297592 0.000000 5 N 5.075675 3.634285 6.201254 2.932800 0.000000 6 N 2.562360 5.336898 8.722201 3.130705 4.812374 7 N 5.930365 4.755948 6.548403 2.772391 1.351448 8 N 7.156234 5.002569 6.401352 4.786100 2.189792 9 N 9.352617 12.863235 15.805807 9.565386 11.112732 10 C 3.861356 2.898496 5.674051 1.406008 2.478959 11 C 2.833163 3.090036 6.369696 2.392984 3.841127 12 C 3.672358 2.970076 6.386083 2.407787 1.449850 13 C 5.017652 2.372171 4.139058 2.420123 2.919243 14 C 3.916245 4.081343 6.380574 2.822974 5.029280 15 C 1.749925 4.146196 7.840089 3.023676 4.307084 16 C 5.229586 1.352089 3.591954 3.738441 3.484878 17 C 6.259424 3.616192 3.612967 2.746991 3.659848 18 C 2.537977 6.260685 9.980179 4.400940 5.660480 19 C 6.536839 2.333944 2.345295 4.868710 4.524338 20 C 7.405357 4.111160 2.355570 4.136340 4.661082 21 C 5.959049 3.844257 6.111199 4.205487 1.342007 22 C 1.711966 6.009121 10.154427 5.140320 5.872965 23 C 7.497905 3.590255 1.341070 4.994402 5.001156 24 C 3.979086 7.641847 11.141363 5.201149 6.619670 25 C 7.072518 5.396303 6.623874 4.017201 2.090272 26 C 4.702284 8.717200 12.437662 6.551064 7.703443 27 C 4.977225 8.088395 11.096119 4.949785 6.756406 28 C 6.077394 9.996823 13.545228 7.479455 8.733004 29 C 6.294709 9.451556 12.318876 6.118811 7.906598 30 C 6.767012 10.332411 13.496652 7.298081 8.828669 31 C 8.191567 11.723962 14.757714 8.524831 10.069097 32 H 2.767124 2.330321 6.076725 3.305078 4.107628 33 H 3.270570 3.895951 7.443238 2.596991 2.072902 34 H 3.416303 2.314080 6.347183 3.356093 2.059651 35 H 4.385137 4.943808 6.934006 2.538174 5.198779 36 H 4.784403 3.887902 5.443711 3.110891 5.176069 37 H 3.821527 4.585127 7.064831 3.852000 5.940640 38 H 5.208080 4.606845 6.389958 0.977358 2.436843 39 H 6.469743 4.494336 4.497719 2.325244 3.851256 40 H 6.938399 2.570338 2.609922 5.841460 5.229191 41 H 8.361036 5.195091 2.599160 4.755760 5.453705 42 H 5.866627 3.475807 6.139632 4.881674 2.131597 43 H 2.446070 6.819559 11.113703 6.185893 6.699511 44 H 8.005653 6.397144 7.120049 4.610676 3.131568 45 H 4.432958 8.677145 12.666861 7.032061 7.908646 46 H 4.909909 7.485012 10.183562 4.051614 6.150814 47 H 6.775351 10.844976 14.532477 8.508300 9.612965 48 H 7.118604 9.939750 12.446797 6.290190 8.246752 6 7 8 9 10 6 N 0.000000 7 N 5.089592 0.000000 8 N 6.962113 2.254271 0.000000 9 N 7.613630 10.719297 12.706169 0.000000 10 C 3.236019 2.974495 4.501546 10.399634 0.000000 11 C 2.497263 4.452080 5.944616 10.054043 1.562108 12 C 3.588500 2.428995 3.609082 10.454769 1.547260 13 C 4.676284 3.424739 4.416784 11.842022 1.535091 14 C 3.026026 5.383623 7.030058 10.099508 2.553952 15 C 1.299056 4.887203 6.495498 8.873612 2.558867 16 C 5.525363 4.317807 4.703271 12.940279 2.577665 17 C 5.504798 3.703333 4.731723 12.237419 2.548777 18 C 1.377624 5.989707 7.754605 6.865806 4.444750 19 C 6.855810 5.240297 5.255939 14.236938 3.867888 20 C 6.839867 4.732900 5.278763 13.590474 3.844862 21 C 6.058602 2.198944 1.324499 12.298006 3.606728 22 C 2.315190 6.471009 7.940676 7.774531 4.816419 23 C 7.399868 5.388154 5.502495 14.509665 4.332981 24 C 2.454871 6.711025 8.605938 5.395746 5.557774 25 C 6.398550 1.323688 1.353554 11.754425 4.127466 26 C 3.746146 7.843727 9.620438 4.833158 6.829919 27 C 2.830880 6.580510 8.658517 4.833700 5.642897 28 C 4.880728 8.714332 10.557597 3.511197 7.934444 29 C 4.216536 7.591828 9.685268 3.511410 6.934339 30 C 5.074035 8.606082 10.592102 2.591970 7.985101 31 C 6.468585 9.742213 11.733580 1.163411 9.304056 32 H 3.329303 4.966598 6.102422 10.940508 2.143364 33 H 2.969360 2.734589 4.159844 9.482441 2.160980 34 H 4.073621 3.303560 3.919812 11.138823 2.194422 35 H 2.799508 5.293495 7.178691 9.319774 2.834078 36 H 4.064477 5.510551 6.986955 11.066765 2.768388 37 H 3.256933 6.387283 7.988618 10.134349 3.502405 38 H 3.793393 1.917581 4.052098 9.745990 1.934176 39 H 5.279740 3.545496 4.959691 11.538768 2.710651 40 H 7.586607 6.078309 5.814767 15.074626 4.730522 41 H 7.581786 5.306082 5.861898 14.000735 4.714299 42 H 6.412163 3.228129 2.153226 12.903956 4.016933 43 H 3.359316 7.332799 8.684284 7.746356 5.836342 44 H 7.099805 2.103224 2.150472 11.914452 4.961040 45 H 4.111223 8.213564 9.825612 5.633534 7.107381 46 H 2.449613 5.893704 8.053536 5.652314 4.883270 47 H 5.847269 9.636364 11.397186 3.494420 8.904347 48 H 4.844774 7.770633 9.927787 3.495009 7.273631 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.527001 2.530091 0.000000 14 C 1.531156 3.906222 3.070569 0.000000 15 C 1.505915 2.910905 3.876375 2.488143 0.000000 16 C 3.157689 3.105508 1.395983 3.814879 4.491096 17 C 3.574799 3.638291 1.397085 3.634958 4.922855 18 C 3.676251 4.457397 5.915072 4.280848 2.221027 19 C 4.438876 4.407606 2.451924 4.834564 5.829640 20 C 4.749195 4.804667 2.442784 4.687738 6.175904 21 C 4.910020 2.533986 3.634432 6.129067 5.439287 22 C 3.914223 4.586077 6.197375 4.757893 2.438772 23 C 5.074119 5.089116 2.797997 5.178481 6.532450 24 C 4.942917 5.584033 7.054808 5.333763 3.585181 25 C 5.644442 3.479009 4.239368 6.575157 6.147397 26 C 6.174381 6.688851 8.337843 6.626374 4.732203 27 C 5.224082 5.878920 7.087653 5.358755 4.123948 28 C 7.366458 7.826682 9.445939 7.698413 5.979953 29 C 6.586986 7.144144 8.357886 6.633550 5.509643 30 C 7.549139 8.031330 9.460434 7.706675 6.310331 31 C 8.923556 9.355833 10.761012 9.011854 7.720705 32 H 1.094141 2.814869 2.634777 2.149552 2.107359 33 H 2.795889 1.092970 3.466939 4.150179 2.577917 34 H 2.768171 1.089816 2.828877 4.236826 3.133873 35 H 2.167549 4.191136 3.542763 1.090972 2.748347 36 H 2.172173 4.239820 2.696194 1.092974 3.443068 37 H 2.164153 4.703086 4.011691 1.093113 2.718940 38 H 3.222975 2.410534 2.732853 3.787440 3.751611 39 H 3.767019 3.870706 2.131134 3.654289 4.951822 40 H 5.147840 5.092878 3.427757 5.607784 6.468700 41 H 5.633843 5.711235 3.427796 5.397208 7.034095 42 H 5.103282 2.873504 3.943791 6.408249 5.626348 43 H 4.947955 5.465612 7.199475 5.796831 3.498539 44 H 6.490797 4.462062 5.036918 7.289565 6.982605 45 H 6.362575 6.834373 8.594501 6.948441 4.863927 46 H 4.571273 5.316489 6.257831 4.577555 3.716970 47 H 8.305914 8.710698 10.422397 8.681763 6.876315 48 H 7.049388 7.599034 8.617402 6.949923 6.139843 16 17 18 19 20 16 C 0.000000 17 C 2.371923 0.000000 18 C 6.648117 6.826274 0.000000 19 C 1.385344 2.783685 8.007217 0.000000 20 C 2.759399 1.391804 8.161003 2.425655 0.000000 21 C 3.782307 4.309044 6.828165 4.544164 4.997712 22 C 6.662807 7.301200 1.373793 8.015710 8.567373 23 C 2.368734 2.386258 8.655530 1.387119 1.386285 24 C 7.925529 7.809963 1.470280 9.276297 9.178128 25 C 4.912463 4.341953 7.251067 5.585383 5.076407 26 C 9.127074 9.158120 2.511222 10.494047 10.524835 27 C 8.142318 7.608053 2.482811 9.440941 8.976149 28 C 10.326774 10.156556 3.780606 11.685644 11.535625 29 C 9.463827 8.777466 3.762835 10.745653 10.135385 30 C 10.483785 9.991790 4.273864 11.805966 11.364765 31 C 11.830521 11.210982 5.702405 13.138172 12.574102 32 H 2.737844 3.859066 4.307606 3.969850 4.826596 33 H 4.140044 4.492537 3.632518 5.471901 5.749125 34 H 2.893308 4.122022 4.799116 4.169404 5.116530 35 H 4.550647 3.846178 4.098492 5.568762 4.994169 36 H 3.347518 3.009932 5.347803 4.129516 3.849076 37 H 4.527811 4.636965 4.296892 5.489820 5.580038 38 H 4.022859 2.899595 4.939123 5.077576 4.220317 39 H 3.352807 1.084095 6.620274 3.867722 2.148170 40 H 2.152978 3.867070 8.657521 1.083442 3.411897 41 H 3.843477 2.165796 8.929855 3.401672 1.084156 42 H 3.715630 4.803235 7.103081 4.406048 5.371597 43 H 7.581608 8.341022 2.220599 8.923566 9.593729 44 H 5.798725 4.892094 7.953571 6.368309 5.533140 45 H 9.239874 9.540411 2.745866 10.611239 10.882991 46 H 7.393137 6.662550 2.670993 8.644431 8.015970 47 H 11.250788 11.180029 4.655733 12.619405 12.558762 48 H 9.812308 8.869587 4.630139 11.038217 10.192640 21 22 23 24 25 21 C 0.000000 22 C 6.876759 0.000000 23 C 5.078160 8.854910 0.000000 24 C 7.824297 2.538571 9.812223 0.000000 25 C 2.091045 7.662892 5.632811 7.947687 0.000000 26 C 8.829716 3.025480 11.106080 1.403792 9.024150 27 C 8.035689 3.778150 9.784596 1.403226 7.810907 28 C 9.876299 4.409472 12.213777 2.425968 9.857666 29 C 9.170417 4.960036 11.020080 2.426864 8.755310 30 C 10.036059 5.219109 12.180535 2.803776 9.739596 31 C 11.265151 6.624017 13.452332 4.232335 10.819708 32 H 4.950242 4.211229 4.844573 5.688431 6.038136 33 H 3.198101 3.824870 6.132005 4.664784 3.871338 34 H 2.646745 4.615249 5.108018 6.066238 4.137748 35 H 6.410819 4.871518 5.727278 4.901655 6.527938 36 H 6.153629 5.781553 4.315908 6.398618 6.582396 37 H 7.009722 4.634126 5.932789 5.355469 7.593245 38 H 3.677075 5.671170 5.124225 5.635750 3.138808 39 H 4.687640 7.285983 3.372892 7.435040 4.276398 40 H 5.058579 8.515410 2.162745 9.990243 6.336590 41 H 5.779257 9.440015 2.145545 9.850736 5.539151 42 H 1.081145 6.945261 5.176057 8.213912 3.150666 43 H 7.615041 1.080596 9.826322 2.948802 8.471443 44 H 3.136800 8.480502 6.223235 8.509212 1.081494 45 H 8.946828 2.727692 11.342476 2.165850 9.367248 46 H 7.470974 4.044642 8.889304 2.147371 7.145954 47 H 10.705502 5.068059 13.198638 3.408809 10.745596 48 H 9.526243 5.902211 11.180431 3.410002 8.891620 26 27 28 29 30 26 C 0.000000 27 C 2.414807 0.000000 28 C 1.384955 2.789008 0.000000 29 C 2.790229 1.385859 2.427780 0.000000 30 C 2.412598 2.411717 1.403278 1.402076 0.000000 31 C 3.718221 3.718334 2.452911 2.452742 1.428559 32 H 6.810513 6.141357 8.078511 7.520938 8.394567 33 H 5.708718 5.022689 6.822131 6.257299 7.064334 34 H 7.066302 6.559935 8.294010 7.865792 8.653217 35 H 6.255688 4.669381 7.193334 5.859293 7.028440 36 H 7.707032 6.350611 8.764271 7.593143 8.719556 37 H 6.541853 5.515261 7.633331 6.770205 7.737710 38 H 6.934911 5.331003 7.797928 6.406368 7.572054 39 H 8.812671 7.054747 9.703377 8.131835 9.405186 40 H 11.149483 10.262546 12.389804 11.594702 12.599542 41 H 11.223731 9.517217 12.161543 10.598894 11.882145 42 H 9.152097 8.582854 10.278441 9.773274 10.566990 43 H 2.917018 4.325218 4.254047 5.325402 5.300560 44 H 9.583068 8.224749 10.304484 9.048744 10.063050 45 H 1.084866 3.405109 2.129847 3.875004 3.388639 46 H 3.393664 1.084034 3.872977 2.146674 3.397600 47 H 2.146509 3.873729 1.084726 3.410566 2.159930 48 H 3.875089 2.148167 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794766 0.000000 33 H 8.384227 3.251674 0.000000 34 H 10.016486 2.606244 1.778851 0.000000 35 H 8.269359 3.059449 4.266773 4.749610 0.000000 36 H 9.998258 2.496743 4.716825 4.526892 1.776021 37 H 9.045286 2.473785 4.854918 4.877601 1.774120 38 H 8.742061 4.034332 2.601259 3.460980 3.493031 39 H 10.555740 4.319660 4.530230 4.581131 3.546405 40 H 13.958425 4.494184 6.149635 4.650805 6.437711 41 H 13.028634 5.806606 6.602049 6.115965 5.556288 42 H 11.841884 4.914937 3.580130 2.546617 6.846538 43 H 6.634850 5.143040 4.667190 5.398085 5.927080 44 H 11.046657 6.969067 4.766419 5.189974 7.122454 45 H 4.580814 6.844844 5.866691 7.051299 6.737113 46 H 4.596490 5.573990 4.586537 6.088566 3.782503 47 H 2.676229 8.956387 7.685306 9.113379 8.222315 48 H 2.676187 8.049039 6.778953 8.412705 6.059613 36 37 38 39 40 36 H 0.000000 37 H 1.772149 0.000000 38 H 3.990450 4.822304 0.000000 39 H 3.172017 4.712572 2.411777 0.000000 40 H 4.930560 6.132305 6.056323 4.951073 0.000000 41 H 4.521840 6.288897 4.768150 2.498492 4.300607 42 H 6.420146 7.187031 4.508399 5.357753 4.702225 43 H 6.815419 5.592402 6.667634 8.347284 9.355086 44 H 7.266451 8.338977 3.662822 4.660632 7.154776 45 H 8.032362 6.783195 7.432547 9.306976 11.177970 46 H 5.500505 4.868042 4.468948 6.054026 9.517754 47 H 9.758544 8.563110 8.810436 10.753581 13.285636 48 H 7.826109 7.160738 6.523481 8.118832 11.944683 41 42 43 44 45 41 H 0.000000 42 H 6.242907 0.000000 43 H 10.485548 7.610476 0.000000 44 H 5.806655 4.167880 9.291325 0.000000 45 H 11.654447 9.147083 2.249437 10.007869 0.000000 46 H 8.509079 8.078548 4.798946 7.536624 4.298490 47 H 13.207079 11.060601 4.700349 11.197923 2.451455 48 H 10.551344 10.215648 6.348169 9.070406 4.959841 46 47 48 46 H 0.000000 47 H 4.957703 0.000000 48 H 2.478884 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741347 0.0622905 0.0594947 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2649371735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000005 -0.000018 -0.000003 Rot= 1.000000 -0.000010 -0.000002 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3025 2457. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2401 720. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 6 cycles NFock= 6 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 -0.000000971 -0.000001603 -0.000002259 2 9 0.000000300 -0.000002279 -0.000000789 3 9 -0.000000150 0.000001362 -0.000000127 4 8 -0.000000729 0.000000002 0.000000149 5 7 -0.000001205 -0.000002242 0.000003822 6 7 0.000000263 0.000001038 -0.000000602 7 7 0.000000082 -0.000000585 0.000002269 8 7 -0.000000699 -0.000001997 0.000004241 9 7 -0.000000255 0.000002465 -0.000000229 10 6 0.000001559 0.000000370 0.000000190 11 6 -0.000000321 -0.000000363 -0.000000543 12 6 0.000000387 -0.000000405 0.000000580 13 6 -0.000001013 0.000000204 -0.000001262 14 6 -0.000000026 0.000000352 -0.000003686 15 6 0.000001181 -0.000002181 -0.000001763 16 6 -0.000000543 -0.000001197 0.000000321 17 6 -0.000000543 0.000002116 0.000000169 18 6 -0.000001141 -0.000000063 -0.000001955 19 6 0.000000716 -0.000000420 0.000000015 20 6 -0.000000604 0.000002216 0.000000635 21 6 0.000001160 -0.000000215 0.000003989 22 6 0.000001565 -0.000005128 -0.000001536 23 6 0.000000022 0.000001478 -0.000001052 24 6 0.000000110 -0.000000502 -0.000001638 25 6 -0.000000050 0.000001333 0.000007621 26 6 0.000001457 -0.000001088 -0.000001167 27 6 -0.000000411 0.000001220 -0.000001426 28 6 -0.000000603 -0.000001171 0.000000139 29 6 -0.000000070 0.000001868 0.000000063 30 6 0.000000331 0.000001400 -0.000001469 31 6 -0.000000849 0.000001668 0.000000133 32 1 0.000000646 -0.000001239 -0.000002197 33 1 0.000000151 -0.000001299 0.000001823 34 1 0.000000220 -0.000003000 0.000000759 35 1 -0.000000186 0.000002225 -0.000002411 36 1 -0.000000021 0.000001760 -0.000002917 37 1 -0.000000116 0.000000932 -0.000004070 38 1 0.000000231 0.000002462 0.000002223 39 1 0.000000043 0.000002900 0.000001073 40 1 0.000000125 -0.000001540 -0.000000786 41 1 -0.000000635 0.000003595 0.000000473 42 1 -0.000000017 -0.000003026 0.000003229 43 1 0.000000234 -0.000003360 -0.000002487 44 1 -0.000000288 0.000000964 0.000006025 45 1 0.000000519 -0.000002673 -0.000001529 46 1 0.000000298 0.000001701 -0.000000716 47 1 0.000000287 -0.000001334 -0.000001023 48 1 -0.000000443 0.000003277 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007621 RMS 0.000001782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001348 RMS 0.000000359 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -3.48D-09 DEPred=-3.46D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.67D-03 DXMaxT set to 5.30D-02 ITU= 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00041 0.00201 0.00316 0.00356 0.00500 Eigenvalues --- 0.00622 0.00983 0.01335 0.01373 0.01496 Eigenvalues --- 0.01772 0.01802 0.01890 0.02027 0.02062 Eigenvalues --- 0.02125 0.02134 0.02143 0.02158 0.02169 Eigenvalues --- 0.02172 0.02186 0.02203 0.02207 0.02228 Eigenvalues --- 0.02235 0.02261 0.02267 0.02280 0.02453 Eigenvalues --- 0.02465 0.02505 0.02950 0.03821 0.04091 Eigenvalues --- 0.04525 0.04898 0.04978 0.05218 0.05466 Eigenvalues --- 0.05597 0.05684 0.05768 0.05863 0.06334 Eigenvalues --- 0.06713 0.07921 0.08888 0.09298 0.12471 Eigenvalues --- 0.14591 0.15472 0.15641 0.15976 0.15989 Eigenvalues --- 0.16001 0.16004 0.16004 0.16007 0.16014 Eigenvalues --- 0.16074 0.16117 0.16253 0.16477 0.16862 Eigenvalues --- 0.17819 0.18838 0.19654 0.21745 0.22076 Eigenvalues --- 0.22543 0.22713 0.23289 0.23713 0.24063 Eigenvalues --- 0.24149 0.24397 0.24752 0.24883 0.24985 Eigenvalues --- 0.25033 0.25489 0.25856 0.26185 0.26530 Eigenvalues --- 0.27511 0.28214 0.29243 0.30841 0.31664 Eigenvalues --- 0.31936 0.32806 0.33989 0.34222 0.34441 Eigenvalues --- 0.34508 0.34530 0.34675 0.34843 0.35099 Eigenvalues --- 0.35401 0.35410 0.35413 0.35479 0.35497 Eigenvalues --- 0.35575 0.35641 0.35872 0.36028 0.36449 Eigenvalues --- 0.37481 0.40968 0.41177 0.41802 0.42215 Eigenvalues --- 0.42767 0.43191 0.44446 0.45460 0.45858 Eigenvalues --- 0.46513 0.46851 0.46981 0.47533 0.47585 Eigenvalues --- 0.47802 0.48196 0.49791 0.50796 0.51792 Eigenvalues --- 0.52919 0.53553 0.55319 0.56656 0.60928 Eigenvalues --- 0.64068 0.65100 1.25893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.77318720D-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: 2.21601 -1.21601 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00071961 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00001 -0.00000 0.00000 3.30688 R2 3.23515 0.00000 -0.00000 -0.00000 -0.00000 3.23514 R3 2.55508 -0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 -0.00001 0.00000 -0.00000 2.65697 R6 1.84694 0.00000 -0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 0.00000 2.55387 R8 2.73982 -0.00000 -0.00001 0.00001 -0.00000 2.73982 R9 2.53603 0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 -0.00001 0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 0.00000 2.60334 R12 2.50141 0.00000 0.00000 -0.00000 0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 -0.00000 2.50294 R14 2.55785 -0.00000 0.00000 -0.00000 -0.00000 2.55785 R15 2.19853 0.00000 -0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90090 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 -0.00000 0.00000 -0.00000 2.63802 R25 2.64011 -0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65278 0.00000 -0.00000 0.00001 0.00001 2.65279 R41 2.65171 0.00000 0.00000 -0.00000 0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 -0.00000 -0.00000 2.04373 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04853 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 0.00000 -0.00000 2.64954 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69959 -0.00000 -0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00002 -0.00001 0.00000 1.86957 A3 2.09798 -0.00000 -0.00002 0.00002 -0.00000 2.09797 A4 1.91030 -0.00000 0.00001 -0.00001 0.00000 1.91030 A5 2.27454 0.00000 0.00001 -0.00001 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 -0.00001 0.00001 -0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87347 -0.00000 0.00001 -0.00001 -0.00000 1.87346 A10 1.90485 0.00000 -0.00000 0.00001 0.00000 1.90486 A11 1.93153 0.00000 -0.00001 0.00001 0.00000 1.93154 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00001 -0.00000 0.00000 1.90851 A14 1.92572 -0.00000 -0.00001 -0.00000 -0.00001 1.92571 A15 1.94264 -0.00000 -0.00000 0.00000 0.00000 1.94264 A16 1.97257 -0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85445 0.00000 0.00000 -0.00000 -0.00000 1.85445 A18 1.92018 0.00000 0.00000 0.00000 0.00001 1.92019 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 0.00000 -0.00000 1.87149 A21 1.94720 0.00000 -0.00001 0.00001 0.00000 1.94720 A22 1.89190 -0.00000 -0.00001 0.00000 -0.00001 1.89190 A23 1.87693 -0.00000 0.00001 -0.00001 0.00000 1.87694 A24 1.89619 0.00000 0.00000 0.00000 0.00001 1.89620 A25 1.94533 -0.00000 0.00000 -0.00000 -0.00000 1.94533 A26 1.90527 0.00000 0.00000 -0.00001 -0.00000 1.90527 A27 2.14809 -0.00000 0.00001 -0.00001 -0.00000 2.14809 A28 2.10608 0.00000 -0.00001 0.00001 0.00000 2.10608 A29 2.02900 0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92654 -0.00000 -0.00000 0.00001 0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89932 0.00000 -0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 0.00000 0.00000 -0.00000 0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 0.00000 1.98167 A37 2.10794 -0.00000 -0.00001 -0.00000 -0.00001 2.10793 A38 2.19321 0.00000 0.00001 -0.00000 0.00001 2.19322 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05670 -0.00000 -0.00001 0.00001 -0.00000 2.05669 A44 2.09187 0.00000 0.00001 -0.00001 0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07775 0.00000 0.00001 0.00000 0.00001 2.07776 A47 2.20550 -0.00000 -0.00001 -0.00000 -0.00001 2.20549 A48 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 0.00000 -0.00000 0.00000 -0.00000 2.11037 A50 2.12410 -0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 0.00000 0.00000 -0.00000 0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 0.00000 -0.00000 0.00000 0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00001 -0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10529 0.00000 -0.00000 -0.00000 -0.00001 2.10528 A59 2.25477 -0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 0.00000 -0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 0.00000 -0.00000 0.00000 0.00000 2.12927 A63 2.12542 -0.00000 -0.00001 0.00000 -0.00001 2.12542 A64 2.08615 0.00000 0.00001 -0.00000 0.00001 2.08616 A65 2.07162 -0.00000 -0.00000 -0.00000 -0.00001 2.07161 A66 2.00193 0.00000 0.00000 -0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10216 A71 2.07101 -0.00000 -0.00000 -0.00000 -0.00001 2.07100 A72 2.11091 -0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00001 2.07398 A74 2.09830 -0.00000 -0.00000 -0.00001 -0.00001 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09842 0.00000 -0.00000 0.00000 -0.00000 2.09842 A77 2.09337 0.00000 -0.00000 0.00000 0.00000 2.09338 A78 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 -0.00001 0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 -0.00001 0.00001 0.00000 3.14155 A85 3.14156 0.00000 0.00001 -0.00001 0.00000 3.14157 D1 0.00712 -0.00000 -0.00008 0.00008 -0.00001 0.00711 D2 3.12092 -0.00000 -0.00002 0.00004 0.00001 3.12093 D3 -0.00375 0.00000 0.00009 -0.00008 0.00001 -0.00374 D4 3.14039 0.00000 0.00013 -0.00003 0.00010 3.14048 D5 -2.80486 0.00000 0.00015 -0.00011 0.00004 -2.80482 D6 -0.72561 0.00000 0.00016 -0.00012 0.00004 -0.72556 D7 1.39683 0.00000 0.00015 -0.00011 0.00004 1.39687 D8 3.11392 0.00000 -0.00003 0.00005 0.00002 3.11394 D9 -0.00127 0.00000 0.00006 -0.00005 0.00000 -0.00127 D10 -0.98120 -0.00000 -0.00011 0.00008 -0.00002 -0.98122 D11 1.10597 0.00000 -0.00011 0.00010 -0.00001 1.10595 D12 -3.11945 -0.00000 -0.00011 0.00009 -0.00002 -3.11947 D13 2.12773 -0.00000 -0.00022 0.00022 -0.00000 2.12773 D14 -2.06829 0.00000 -0.00022 0.00023 0.00001 -2.06828 D15 -0.01052 0.00000 -0.00022 0.00022 0.00000 -0.01052 D16 -0.00373 0.00000 -0.00006 0.00006 0.00001 -0.00372 D17 -3.13847 -0.00000 -0.00002 0.00001 -0.00001 -3.13848 D18 -3.11539 -0.00000 0.00005 -0.00006 -0.00001 -3.11540 D19 0.03305 -0.00000 0.00009 -0.00011 -0.00002 0.03303 D20 -0.00835 0.00000 0.00005 -0.00005 0.00000 -0.00835 D21 -3.12055 0.00000 -0.00001 -0.00001 -0.00002 -3.12057 D22 0.00546 -0.00000 0.00002 -0.00001 0.00001 0.00547 D23 -3.13704 -0.00000 -0.00007 -0.00001 -0.00008 -3.13712 D24 0.00595 -0.00000 -0.00004 0.00003 -0.00001 0.00594 D25 -3.14029 0.00000 -0.00002 0.00002 0.00000 -3.14028 D26 0.00683 -0.00000 0.00003 -0.00004 -0.00001 0.00682 D27 3.14124 -0.00000 -0.00001 0.00001 0.00000 3.14124 D28 -0.00812 0.00000 0.00001 0.00001 0.00002 -0.00810 D29 3.13822 -0.00000 -0.00001 0.00001 0.00000 3.13822 D30 -0.92450 -0.00000 -0.00006 0.00002 -0.00003 -0.92454 D31 1.24663 0.00000 -0.00005 0.00002 -0.00003 1.24660 D32 -2.98881 -0.00000 -0.00006 0.00002 -0.00003 -2.98885 D33 -2.99460 -0.00000 -0.00006 0.00002 -0.00004 -2.99463 D34 -0.82346 -0.00000 -0.00006 0.00002 -0.00003 -0.82350 D35 1.22428 -0.00000 -0.00006 0.00002 -0.00004 1.22424 D36 1.17170 0.00000 -0.00005 0.00002 -0.00003 1.17167 D37 -2.94035 0.00000 -0.00005 0.00003 -0.00002 -2.94038 D38 -0.89261 0.00000 -0.00006 0.00002 -0.00003 -0.89264 D39 1.15748 0.00000 -0.00001 0.00002 0.00000 1.15748 D40 -0.92715 0.00000 -0.00000 0.00000 0.00000 -0.92714 D41 -3.02718 0.00000 -0.00001 0.00001 0.00000 -3.02718 D42 -3.07502 -0.00000 -0.00001 0.00001 0.00000 -3.07502 D43 1.12354 -0.00000 0.00001 -0.00001 0.00000 1.12354 D44 -0.97650 0.00000 0.00000 -0.00000 0.00000 -0.97650 D45 -0.96847 -0.00000 -0.00000 0.00000 -0.00000 -0.96847 D46 -3.05310 -0.00000 0.00001 -0.00001 -0.00000 -3.05310 D47 1.13005 0.00000 0.00001 -0.00001 -0.00000 1.13005 D48 -3.09940 -0.00000 -0.00001 -0.00001 -0.00002 -3.09942 D49 0.04717 -0.00000 -0.00002 -0.00000 -0.00003 0.04714 D50 1.12356 -0.00000 -0.00002 -0.00000 -0.00002 1.12354 D51 -2.01306 -0.00000 -0.00003 0.00001 -0.00003 -2.01309 D52 -0.98930 0.00000 -0.00002 0.00000 -0.00002 -0.98932 D53 2.15726 0.00000 -0.00003 0.00001 -0.00002 2.15724 D54 1.12785 -0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97542 0.00000 0.00000 -0.00001 -0.00000 -0.97542 D56 -3.06326 0.00000 0.00000 -0.00000 0.00000 -3.06326 D57 -1.07254 0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10738 0.00000 0.00000 -0.00001 -0.00000 3.10738 D59 1.01955 0.00000 0.00000 -0.00000 -0.00000 1.01955 D60 -3.11783 -0.00000 0.00000 -0.00000 -0.00000 -3.11783 D61 1.06208 0.00000 0.00000 -0.00001 -0.00000 1.06208 D62 -1.02575 0.00000 0.00000 -0.00000 -0.00000 -1.02575 D63 1.92742 -0.00000 -0.00009 -0.00016 -0.00025 1.92718 D64 -1.24554 -0.00000 -0.00002 -0.00020 -0.00022 -1.24576 D65 -2.17242 -0.00000 -0.00009 -0.00015 -0.00024 -2.17267 D66 0.93780 -0.00000 -0.00002 -0.00020 -0.00022 0.93759 D67 -0.11028 -0.00000 -0.00009 -0.00015 -0.00024 -0.11052 D68 2.99995 0.00000 -0.00002 -0.00020 -0.00021 2.99973 D69 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00001 0.00001 -0.00000 3.14141 D71 3.13560 0.00000 0.00001 -0.00001 0.00001 3.13561 D72 -0.00495 0.00000 0.00001 -0.00000 0.00000 -0.00494 D73 3.14120 0.00000 0.00001 -0.00000 0.00001 3.14121 D74 0.00791 0.00000 0.00001 0.00000 0.00001 0.00792 D75 0.00425 0.00000 -0.00001 0.00000 -0.00000 0.00425 D76 -3.12903 0.00000 -0.00001 0.00001 -0.00000 -3.12904 D77 -3.13846 -0.00000 -0.00001 0.00001 -0.00000 -3.13847 D78 0.00314 -0.00000 -0.00001 0.00000 -0.00000 0.00314 D79 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00001 -0.00001 -0.00000 3.13228 D84 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D85 0.00000 -0.00000 -0.00008 0.00007 -0.00002 -0.00002 D86 3.13877 0.00000 -0.00012 0.00001 -0.00011 3.13866 D87 -3.14061 -0.00000 0.00002 0.00006 0.00008 -3.14053 D88 -0.00184 0.00000 -0.00002 0.00001 -0.00001 -0.00186 D89 -3.11964 -0.00000 -0.00090 -0.00006 -0.00096 -3.12060 D90 0.02229 -0.00000 -0.00091 -0.00007 -0.00098 0.02131 D91 0.02094 -0.00000 -0.00100 -0.00006 -0.00106 0.01987 D92 -3.12033 -0.00000 -0.00101 -0.00007 -0.00108 -3.12140 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D96 -3.13994 0.00000 -0.00000 0.00000 -0.00000 -3.13994 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14086 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 0.00001 -0.00000 0.00000 3.13791 D101 -3.14096 0.00000 -0.00006 -0.00000 -0.00006 -3.14102 D102 0.00211 -0.00000 -0.00013 -0.00000 -0.00013 0.00198 D103 0.00030 0.00000 -0.00005 0.00000 -0.00005 0.00026 D104 -3.13981 0.00000 -0.00012 0.00000 -0.00012 -3.13993 D105 3.14121 -0.00000 0.00005 0.00000 0.00005 3.14126 D106 0.00060 -0.00000 0.00003 0.00000 0.00003 0.00064 D107 -0.00006 -0.00000 0.00005 -0.00001 0.00004 -0.00002 D108 -3.14067 -0.00000 0.00003 -0.00001 0.00002 -3.14065 D109 -0.00034 -0.00000 0.00002 0.00000 0.00002 -0.00032 D110 -3.14120 -0.00000 -0.00001 -0.00000 -0.00001 -3.14121 D111 3.13980 0.00000 0.00009 0.00000 0.00010 3.13989 D112 -0.00106 -0.00000 0.00006 -0.00000 0.00006 -0.00100 D113 -0.00014 0.00000 -0.00001 0.00000 -0.00001 -0.00015 D114 -3.14137 -0.00000 -0.00003 0.00000 -0.00002 -3.14139 D115 3.14045 0.00000 0.00001 0.00000 0.00001 3.14046 D116 -0.00078 0.00000 -0.00000 0.00000 -0.00000 -0.00078 D117 0.00014 -0.00000 0.00002 -0.00001 0.00001 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14099 -0.00000 0.00005 -0.00000 0.00004 3.14104 D120 -0.00053 0.00000 0.00003 0.00000 0.00003 -0.00050 D121 0.00010 0.00000 -0.00002 0.00000 -0.00002 0.00008 D122 -3.14156 0.00000 -0.00001 -0.00000 -0.00001 -3.14156 D123 3.14133 0.00000 -0.00001 0.00000 -0.00000 3.14133 D124 -0.00033 0.00000 0.00001 0.00000 0.00001 -0.00032 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.004856 0.000006 NO RMS Displacement 0.000720 0.000004 NO Predicted change in Energy=-1.138752D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751639 -1.713793 2.562413 2 9 0 -3.569239 -1.143950 1.731348 3 9 0 -7.010173 -1.112378 -1.438991 4 8 0 -0.873667 0.291297 -1.258017 5 7 0 -2.131469 2.040655 0.731716 6 7 0 1.550477 -1.017440 0.229465 7 7 0 -1.824205 2.743524 -0.380928 8 7 0 -3.485796 3.761279 0.752664 9 7 0 8.661955 0.927511 -1.671010 10 6 0 -1.561453 -0.209425 -0.138606 11 6 0 -0.886581 -1.561862 0.255915 12 6 0 -1.438692 0.801552 1.026241 13 6 0 -3.038258 -0.457400 -0.476344 14 6 0 -0.805183 -2.513023 -0.941209 15 6 0 0.478586 -1.382890 0.865891 16 6 0 -3.968991 -0.908049 0.461429 17 6 0 -3.519368 -0.241649 -1.770111 18 6 0 2.652349 -0.968156 1.054876 19 6 0 -5.304108 -1.135597 0.170113 20 6 0 -4.850934 -0.455894 -2.113841 21 6 0 -3.122993 2.659191 1.391470 22 6 0 2.404345 -1.315420 2.360713 23 6 0 -5.722299 -0.899848 -1.131286 24 6 0 3.949172 -0.565489 0.491105 25 6 0 -2.666684 3.762957 -0.324908 26 6 0 5.113447 -0.519608 1.274049 27 6 0 4.035016 -0.215512 -0.865062 28 6 0 6.325585 -0.136911 0.724176 29 6 0 5.242201 0.168803 -1.426855 30 6 0 6.397486 0.210513 -0.633512 31 6 0 7.645534 0.605677 -1.205352 32 1 0 -1.526741 -2.011915 1.020632 33 1 0 -0.380787 1.026759 1.183412 34 1 0 -1.859939 0.400823 1.948014 35 1 0 -0.152249 -2.099630 -1.711276 36 1 0 -1.796750 -2.677382 -1.370594 37 1 0 -0.403597 -3.479033 -0.624277 38 1 0 -1.072810 1.246486 -1.314442 39 1 0 -2.815698 0.097160 -2.521988 40 1 0 -5.988974 -1.484006 0.933929 41 1 0 -5.210757 -0.284910 -3.122150 42 1 0 -3.536321 2.282092 2.316581 43 1 0 3.087448 -1.360543 3.196787 44 1 0 -2.681091 4.529537 -1.087651 45 1 0 5.079850 -0.785781 2.325218 46 1 0 3.137119 -0.249308 -1.471499 47 1 0 7.218648 -0.105612 1.339066 48 1 0 5.296544 0.437415 -2.476535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436821 0.000000 3 F 8.753209 4.678896 0.000000 4 O 4.610607 4.273446 6.297599 0.000000 5 N 5.075396 3.634303 6.201237 2.932807 0.000000 6 N 2.562362 5.336961 8.722241 3.130794 4.812580 7 N 5.930085 4.755976 6.548415 2.772405 1.351448 8 N 7.155939 5.002606 6.401338 4.786108 2.189792 9 N 9.352617 12.863479 15.806030 9.565742 11.113513 10 C 3.861221 2.898494 5.674052 1.406006 2.478959 11 C 2.833157 3.090017 6.369704 2.392981 3.841128 12 C 3.672102 2.970082 6.386071 2.407789 1.449849 13 C 5.017559 2.372171 4.139057 2.420127 2.919238 14 C 3.916355 4.081289 6.380555 2.822989 5.029283 15 C 1.749926 4.146202 7.840100 3.023653 4.307093 16 C 5.229504 1.352089 3.591954 3.738443 3.484882 17 C 6.259352 3.616193 3.612967 2.746999 3.659825 18 C 2.537980 6.260725 9.980206 4.400965 5.660591 19 C 6.536779 2.333944 2.345296 4.868715 4.524335 20 C 7.405302 4.111161 2.355570 4.136348 4.661056 21 C 5.958765 3.844286 6.111171 4.205493 1.342007 22 C 1.711964 6.009094 10.154415 5.140245 5.872860 23 C 7.497853 3.590255 1.341071 4.994409 5.001139 24 C 3.979087 7.641945 11.141437 5.201278 6.619976 25 C 7.072224 5.396344 6.623894 4.017216 2.090271 26 C 4.702268 8.717107 12.437609 6.550913 7.703108 27 C 4.977248 8.088759 11.096394 4.950397 6.757626 28 C 6.077380 9.996803 13.545231 7.479417 8.732904 29 C 6.294725 9.451933 12.319182 6.119424 7.907861 30 C 6.767014 10.332606 13.496821 7.298370 8.829289 31 C 8.191567 11.724185 14.757915 8.525162 10.069815 32 H 2.767125 2.330296 6.076754 3.305076 4.107614 33 H 3.270269 3.895952 7.443230 2.597000 2.072897 34 H 3.416054 2.314082 6.347164 3.356093 2.059650 35 H 4.385237 4.943764 6.933969 2.538192 5.198796 36 H 4.784490 3.887824 5.443684 3.110918 5.176062 37 H 3.821732 4.585070 7.064819 3.852010 5.940641 38 H 5.207867 4.606862 6.389994 0.977358 2.436847 39 H 6.469666 4.494335 4.497721 2.325251 3.851225 40 H 6.938345 2.570337 2.609924 5.841463 5.229194 41 H 8.360989 5.195091 2.599159 4.755770 5.453673 42 H 5.866356 3.475823 6.139576 4.881674 2.131595 43 H 2.446062 6.819524 11.113684 6.185814 6.699390 44 H 8.005359 6.397188 7.120084 4.610692 3.131567 45 H 4.432931 8.676849 12.666673 7.031646 7.907662 46 H 4.909957 7.485576 10.183982 4.052683 6.152732 47 H 6.775325 10.844839 14.532396 8.508111 9.612493 48 H 7.118627 9.940277 12.447234 6.291077 8.248553 6 7 8 9 10 6 N 0.000000 7 N 5.089785 0.000000 8 N 6.962323 2.254271 0.000000 9 N 7.613655 10.720157 12.707174 0.000000 10 C 3.236121 2.974503 4.501550 10.399950 0.000000 11 C 2.497268 4.452085 5.944621 10.054081 1.562109 12 C 3.588693 2.428992 3.609081 10.455338 1.547260 13 C 4.676356 3.424754 4.416786 11.842305 1.535093 14 C 3.025952 5.383642 7.030061 10.099336 2.553953 15 C 1.299055 4.887198 6.495508 8.873632 2.558866 16 C 5.525424 4.317831 4.703289 12.940532 2.577665 17 C 5.504860 3.703332 4.731697 12.237703 2.548780 18 C 1.377626 5.989795 7.754723 6.865811 4.444795 19 C 6.855860 5.240319 5.255951 14.237171 3.867888 20 C 6.839918 4.732901 5.278731 13.590735 3.844864 21 C 6.058812 2.198944 1.324499 12.298882 3.606729 22 C 2.315190 6.470878 7.940558 7.774523 4.816366 23 C 7.399916 5.388166 5.502483 14.509904 4.332982 24 C 2.454884 6.711326 8.606282 5.395749 5.557906 25 C 6.398748 1.323689 1.353554 11.755416 4.127477 26 C 3.746164 7.843341 9.620022 4.833160 6.829795 27 C 2.830902 6.581850 8.659937 4.833696 5.643425 28 C 4.880750 8.714198 10.557457 3.511201 7.934420 29 C 4.216561 7.593237 9.686801 3.511405 6.934865 30 C 5.074061 8.606751 10.592860 2.591969 7.985362 31 C 6.468610 9.742999 11.734486 1.163411 9.304351 32 H 3.329294 4.966594 6.102416 10.940506 2.143363 33 H 2.969604 2.734574 4.159835 9.483076 2.160985 34 H 4.073797 3.303558 3.919814 11.139344 2.194420 35 H 2.799444 5.293525 7.178704 9.319624 2.834082 36 H 4.064422 5.510573 6.986949 11.066617 2.768387 37 H 3.256796 6.387298 7.988620 10.133978 3.502405 38 H 3.793501 1.917594 4.052112 9.746514 1.934177 39 H 5.279802 3.545482 4.959652 11.539071 2.710652 40 H 7.586652 6.078335 5.814790 15.074841 4.730521 41 H 7.581834 5.306076 5.861853 14.000996 4.714302 42 H 6.412369 3.228128 2.153227 12.904794 4.016927 43 H 3.359316 7.332650 8.684143 7.746338 5.836284 44 H 7.099994 2.103224 2.150471 11.915518 4.961052 45 H 4.111243 8.212503 9.824407 5.633532 7.107006 46 H 2.449640 5.895857 8.055726 5.652301 4.884136 47 H 5.847291 9.635827 11.396572 3.494428 8.904183 48 H 4.844796 7.772694 9.930020 3.495004 7.274369 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.527006 2.530086 0.000000 14 C 1.531156 3.906226 3.070555 0.000000 15 C 1.505915 2.910919 3.876380 2.488147 0.000000 16 C 3.157683 3.105506 1.395982 3.814841 4.491103 17 C 3.574817 3.638279 1.397086 3.634971 4.922862 18 C 3.676255 4.457500 5.915110 4.280830 2.221029 19 C 4.438875 4.407600 2.451924 4.834528 5.829649 20 C 4.749211 4.804652 2.442784 4.687743 6.175913 21 C 4.910022 2.533986 3.634425 6.129064 5.439303 22 C 3.914218 4.585992 6.197340 4.757943 2.438769 23 C 5.074127 5.089104 2.797997 5.178464 6.532459 24 C 4.942933 5.584286 7.054915 5.333696 3.585189 25 C 5.644451 3.479007 4.239388 6.575175 6.147395 26 C 6.174401 6.688602 8.337748 6.626557 4.732208 27 C 5.224113 5.879874 7.088075 5.358347 4.123975 28 C 7.366484 7.826618 9.445926 7.698524 5.979962 29 C 6.587024 7.145095 8.358325 6.633166 5.509670 30 C 7.549174 8.031799 9.460660 7.706541 6.310351 31 C 8.923593 9.356363 10.761273 9.011697 7.720725 32 H 1.094140 2.814850 2.634794 2.149552 2.107356 33 H 2.795897 1.092970 3.466940 4.150203 2.577935 34 H 2.768169 1.089816 2.828868 4.236817 3.133898 35 H 2.167551 4.191156 3.542743 1.090972 2.748356 36 H 2.172171 4.239812 2.696173 1.092973 3.443070 37 H 2.164153 4.703088 4.011682 1.093112 2.718945 38 H 3.222968 2.410526 2.732878 3.787457 3.751573 39 H 3.767040 3.870690 2.131133 3.654324 4.951826 40 H 5.147833 5.092874 3.427757 5.607736 6.468708 41 H 5.633864 5.711219 3.427797 5.397227 7.034106 42 H 5.103278 2.873504 3.943768 6.408231 5.626372 43 H 4.947945 5.465516 7.199433 5.796879 3.498534 44 H 6.490807 4.462059 5.036943 7.289590 6.982598 45 H 6.362595 6.833619 8.594200 6.948851 4.863930 46 H 4.571315 5.317994 6.258508 4.576829 3.717016 47 H 8.305939 8.710358 10.422265 8.682002 6.876320 48 H 7.049428 7.600358 8.618027 6.949344 6.139874 16 17 18 19 20 16 C 0.000000 17 C 2.371923 0.000000 18 C 6.648153 6.826307 0.000000 19 C 1.385344 2.783686 8.007250 0.000000 20 C 2.759399 1.391804 8.161032 2.425656 0.000000 21 C 3.782313 4.309012 6.828289 4.544160 4.997673 22 C 6.662781 7.301170 1.373794 8.015692 8.567351 23 C 2.368733 2.386258 8.655560 1.387119 1.386286 24 C 7.925626 7.810062 1.470282 9.276381 9.178215 25 C 4.912497 4.341953 7.251162 5.585416 5.076409 26 C 9.126988 9.158038 2.511221 10.493977 10.524768 27 C 8.142684 7.608450 2.482821 9.441259 8.976487 28 C 10.326761 10.156552 3.780607 11.685637 11.535626 29 C 9.464211 8.777892 3.762844 10.745994 10.135757 30 C 10.483985 9.992012 4.273870 11.806148 11.364965 31 C 11.830753 11.211242 5.702409 13.138385 12.574338 32 H 2.737849 3.859100 4.307598 3.969864 4.826633 33 H 4.140043 4.492533 3.632647 5.471896 5.749117 34 H 2.893300 4.122006 4.799223 4.169391 5.116511 35 H 4.550608 3.846173 4.098488 5.568719 4.994153 36 H 3.347458 3.009953 5.347789 4.129459 3.849086 37 H 4.527776 4.636984 4.296843 5.489787 5.580052 38 H 4.022885 2.899625 4.939142 5.077608 4.220350 39 H 3.352806 1.084095 6.620302 3.867723 2.148171 40 H 2.152978 3.867071 8.657551 1.083442 3.411899 41 H 3.843477 2.165797 8.929883 3.401672 1.084156 42 H 3.715615 4.803187 7.103214 4.406017 5.371537 43 H 7.581575 8.340985 2.220599 8.923540 9.593700 44 H 5.798765 4.892104 7.953655 6.368353 5.533155 45 H 9.239599 9.540145 2.745868 10.611005 10.882764 46 H 7.393711 6.663187 2.671014 8.644924 8.016500 47 H 11.250664 11.179914 4.655731 12.619300 12.558665 48 H 9.812851 8.870201 4.630147 11.038701 10.193177 21 22 23 24 25 21 C 0.000000 22 C 6.876659 0.000000 23 C 5.078134 8.854892 0.000000 24 C 7.824624 2.538567 9.812304 0.000000 25 C 2.091045 7.662755 5.632830 7.948011 0.000000 26 C 8.829354 3.025456 11.106017 1.403795 9.023717 27 C 8.036973 3.778162 9.784906 1.403226 7.812347 28 C 9.876188 4.409451 12.213776 2.425972 9.857508 29 C 9.171775 4.960041 11.020419 2.426866 8.756866 30 C 10.036738 5.219103 12.180718 2.803781 9.740343 31 C 11.265948 6.624009 13.452548 4.232338 10.820603 32 H 4.950229 4.211218 4.844601 5.688424 6.038136 33 H 3.198096 3.824762 6.131998 4.665093 3.871322 34 H 2.646748 4.615185 5.108000 6.066475 4.137748 35 H 6.410829 4.871577 5.727244 4.901605 6.527965 36 H 6.153611 5.781592 4.315881 6.398566 6.582416 37 H 7.009718 4.634213 5.932778 5.355316 7.593261 38 H 3.677084 5.671044 5.124260 5.635918 3.138827 39 H 4.687599 7.285946 3.372893 7.435140 4.276381 40 H 5.058584 8.515395 2.162746 9.990321 6.336632 41 H 5.779208 9.439996 2.145545 9.850819 5.539142 42 H 1.081145 6.945182 5.176004 8.214237 3.150665 43 H 7.614921 1.080595 9.826297 2.948795 8.471283 44 H 3.136799 8.480354 6.223268 8.509533 1.081494 45 H 8.945745 2.727655 11.342260 2.165856 9.366055 46 H 7.472949 4.044676 8.889783 2.147374 7.148222 47 H 10.704972 5.068028 13.198544 3.408812 10.744973 48 H 9.528187 5.902221 11.180916 3.410002 8.893915 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384954 2.789008 0.000000 29 C 2.790227 1.385859 2.427779 0.000000 30 C 2.412597 2.411717 1.403278 1.402075 0.000000 31 C 3.718220 3.718332 2.452912 2.452739 1.428558 32 H 6.810528 6.141338 8.078524 7.520923 8.394567 33 H 5.708421 5.023822 6.822056 6.258400 7.064875 34 H 7.066083 6.560774 8.293958 7.866636 8.653645 35 H 6.255892 4.668958 7.193471 5.858905 7.028326 36 H 7.707201 6.350265 8.764382 7.592810 8.719446 37 H 6.542141 5.514511 7.633478 6.769481 7.737414 38 H 6.934634 5.331910 7.797820 6.407293 7.572466 39 H 8.812584 7.055171 9.703371 8.132292 9.405421 40 H 11.149417 10.262837 12.389795 11.595015 12.599709 41 H 11.223673 9.517540 12.161550 10.599255 11.882343 42 H 9.151769 8.584056 10.278352 9.774546 10.567640 43 H 2.916979 4.325228 4.254011 5.325403 5.300544 44 H 9.582605 8.226246 10.304303 9.050393 10.063835 45 H 1.084866 3.405110 2.129841 3.875001 3.388636 46 H 3.393665 1.084032 3.872975 2.146667 3.397595 47 H 2.146507 3.873729 1.084726 3.410566 2.159932 48 H 3.875087 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794764 0.000000 33 H 8.384827 3.251653 0.000000 34 H 10.016970 2.606216 1.778850 0.000000 35 H 8.269224 3.059451 4.266820 4.749618 0.000000 36 H 9.998125 2.496741 4.716838 4.526864 1.776020 37 H 9.044944 2.473785 4.854938 4.877591 1.774119 38 H 8.742543 4.034328 2.601240 3.460974 3.493050 39 H 10.556016 4.319695 4.530224 4.581114 3.546420 40 H 13.958621 4.494189 6.149630 4.650793 6.437660 41 H 13.028871 5.806648 6.602041 6.115944 5.556282 42 H 11.842646 4.914915 3.580130 2.546619 6.846536 43 H 6.634832 5.143022 4.667070 5.398007 5.927139 44 H 11.047611 6.969072 4.766401 5.189974 7.122486 45 H 4.580809 6.844881 5.865797 7.050602 6.737533 46 H 4.596480 5.573965 4.588307 6.089855 3.781683 47 H 2.676233 8.956407 7.684914 9.113070 8.222580 48 H 2.676186 8.049013 6.780458 8.413871 6.059007 36 37 38 39 40 36 H 0.000000 37 H 1.772149 0.000000 38 H 3.990486 4.822314 0.000000 39 H 3.172072 4.712610 2.411799 0.000000 40 H 4.930488 6.132257 6.056354 4.951074 0.000000 41 H 4.521870 6.288925 4.768184 2.498496 4.300608 42 H 6.420105 7.187014 4.508402 5.357702 4.702204 43 H 6.815455 5.592488 6.667499 8.347240 9.355063 44 H 7.266484 8.338998 3.662844 4.660623 7.154829 45 H 8.032734 6.783901 7.431855 9.306700 11.177749 46 H 5.499890 4.866784 4.470523 6.054717 9.518201 47 H 9.758774 8.563487 8.810083 10.753462 13.285533 48 H 7.825592 7.159681 6.524855 8.119502 11.945126 41 42 43 44 45 41 H 0.000000 42 H 6.242838 0.000000 43 H 10.485521 7.610379 0.000000 44 H 5.806660 4.167880 9.291151 0.000000 45 H 11.654239 9.146055 2.249366 10.006622 0.000000 46 H 8.509580 8.080368 4.798980 7.538983 4.298496 47 H 13.206995 11.060110 4.700297 11.197249 2.451445 48 H 10.551869 10.217450 6.348176 9.072878 4.959838 46 47 48 46 H 0.000000 47 H 4.957701 0.000000 48 H 2.478871 4.306759 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741446 0.0622861 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2525350219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000001 -0.000032 0.000001 Rot= 1.000000 -0.000010 -0.000002 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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2978 291. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 924. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 6 cycles NFock= 6 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 -0.000000312 -0.000002821 -0.000003114 2 9 0.000000250 -0.000002387 -0.000000893 3 9 -0.000000129 0.000001405 -0.000000057 4 8 -0.000000363 0.000000951 0.000000389 5 7 -0.000000718 -0.000001446 0.000003417 6 7 0.000000851 -0.000000084 -0.000001452 7 7 0.000000475 0.000000151 0.000002984 8 7 0.000000757 -0.000001150 0.000005313 9 7 -0.000000669 0.000002272 0.000000054 10 6 0.000000474 0.000000025 0.000000558 11 6 -0.000000111 -0.000000041 -0.000001599 12 6 0.000000409 -0.000000572 0.000000783 13 6 -0.000000287 0.000000759 -0.000001522 14 6 0.000000059 0.000000898 -0.000003241 15 6 0.000000350 -0.000001711 -0.000000598 16 6 -0.000000550 -0.000001069 0.000000437 17 6 0.000000232 0.000001927 0.000000864 18 6 -0.000001160 -0.000001014 -0.000001967 19 6 0.000000753 -0.000000397 -0.000000075 20 6 -0.000000965 0.000002087 0.000000578 21 6 0.000000090 -0.000001322 0.000003323 22 6 0.000001436 -0.000003088 -0.000001336 23 6 0.000000059 0.000001378 -0.000001086 24 6 0.000000691 -0.000000389 -0.000001176 25 6 -0.000001188 -0.000000001 0.000006108 26 6 0.000000233 -0.000001251 -0.000001462 27 6 -0.000000518 0.000001080 -0.000000556 28 6 -0.000000378 -0.000000664 -0.000000958 29 6 0.000000064 0.000001909 0.000000026 30 6 -0.000000033 0.000000998 -0.000000870 31 6 0.000000343 0.000002031 -0.000000285 32 1 0.000000413 -0.000001578 -0.000001996 33 1 0.000000181 -0.000001465 0.000001587 34 1 0.000000113 -0.000002650 0.000000758 35 1 -0.000000206 0.000002202 -0.000002251 36 1 -0.000000173 0.000001717 -0.000002901 37 1 -0.000000016 0.000000756 -0.000004013 38 1 -0.000000294 0.000001875 0.000001890 39 1 -0.000000057 0.000002994 0.000000802 40 1 0.000000066 -0.000001458 -0.000000982 41 1 -0.000000483 0.000003589 0.000000565 42 1 -0.000000001 -0.000003001 0.000003393 43 1 0.000001036 -0.000003612 -0.000002067 44 1 -0.000000247 0.000001119 0.000006051 45 1 -0.000000243 -0.000002881 -0.000001443 46 1 -0.000000223 0.000001993 -0.000000638 47 1 0.000000341 -0.000001301 -0.000001170 48 1 -0.000000351 0.000003237 -0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006108 RMS 0.000001693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001228 RMS 0.000000248 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -1.07D-09 DEPred=-1.14D-09 R= 9.42D-01 Trust test= 9.42D-01 RLast= 2.15D-03 DXMaxT set to 5.30D-02 ITU= 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00043 0.00199 0.00306 0.00350 0.00503 Eigenvalues --- 0.00596 0.00985 0.01337 0.01354 0.01497 Eigenvalues --- 0.01759 0.01800 0.01889 0.02014 0.02062 Eigenvalues --- 0.02123 0.02132 0.02136 0.02158 0.02169 Eigenvalues --- 0.02172 0.02185 0.02203 0.02207 0.02228 Eigenvalues --- 0.02235 0.02261 0.02267 0.02280 0.02447 Eigenvalues --- 0.02459 0.02505 0.02955 0.03832 0.04089 Eigenvalues --- 0.04552 0.04891 0.04981 0.05232 0.05473 Eigenvalues --- 0.05594 0.05684 0.05765 0.05862 0.06364 Eigenvalues --- 0.06715 0.07900 0.08904 0.09296 0.12459 Eigenvalues --- 0.14500 0.15382 0.15554 0.15946 0.15988 Eigenvalues --- 0.16001 0.16004 0.16004 0.16007 0.16013 Eigenvalues --- 0.16075 0.16100 0.16255 0.16501 0.16859 Eigenvalues --- 0.17789 0.18812 0.19596 0.21615 0.22063 Eigenvalues --- 0.22564 0.22679 0.23267 0.23584 0.24033 Eigenvalues --- 0.24120 0.24404 0.24744 0.24833 0.24980 Eigenvalues --- 0.25032 0.25509 0.25824 0.26170 0.26448 Eigenvalues --- 0.27480 0.28235 0.29240 0.30673 0.31658 Eigenvalues --- 0.31739 0.32773 0.33647 0.34295 0.34441 Eigenvalues --- 0.34507 0.34538 0.34663 0.34824 0.35131 Eigenvalues --- 0.35397 0.35402 0.35415 0.35473 0.35497 Eigenvalues --- 0.35555 0.35620 0.35869 0.36032 0.36420 Eigenvalues --- 0.37455 0.40939 0.41188 0.41815 0.42212 Eigenvalues --- 0.42780 0.43193 0.44488 0.45387 0.45824 Eigenvalues --- 0.46513 0.46876 0.46970 0.47532 0.47588 Eigenvalues --- 0.47795 0.48228 0.49834 0.50979 0.51743 Eigenvalues --- 0.52943 0.53502 0.55287 0.56683 0.60906 Eigenvalues --- 0.64012 0.65153 1.25796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-5.72215120D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.96186 0.03814 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30688 -0.00000 -0.00000 -0.00000 -0.00000 3.30688 R2 3.23514 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 -0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 -0.00000 0.00000 0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60334 -0.00000 -0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 -0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55785 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63802 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 -0.00000 0.00000 2.04852 R47 2.65181 0.00000 -0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 0.00000 -0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 0.00000 1.90486 A11 1.93154 -0.00000 -0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90851 0.00000 -0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 0.00000 1.92571 A15 1.94264 -0.00000 -0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85445 0.00000 0.00000 0.00000 0.00000 1.85445 A18 1.92019 0.00000 -0.00000 -0.00000 -0.00000 1.92019 A19 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87694 -0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94533 -0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 0.00000 0.00000 -0.00000 0.00000 1.90527 A27 2.14809 0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A29 2.02900 0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 -0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 -0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 0.00000 2.07776 A47 2.20549 -0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11037 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 -0.00000 0.00000 0.00000 2.12109 A53 2.09564 -0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 -0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 -0.00000 -0.00000 2.21205 A57 1.92313 -0.00000 -0.00000 -0.00000 -0.00000 1.92313 A58 2.10528 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 -0.00000 0.00000 0.00000 2.12927 A63 2.12542 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 -0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 -0.00000 2.11003 A70 2.10216 -0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09842 0.00000 0.00000 0.00000 0.00000 2.09842 A77 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A85 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 0.00000 0.00000 3.12093 D3 -0.00374 0.00000 -0.00000 0.00000 0.00000 -0.00374 D4 3.14048 -0.00000 -0.00000 -0.00000 -0.00001 3.14048 D5 -2.80482 -0.00000 -0.00000 -0.00001 -0.00001 -2.80483 D6 -0.72556 0.00000 -0.00000 -0.00000 -0.00001 -0.72557 D7 1.39687 0.00000 -0.00000 -0.00001 -0.00001 1.39686 D8 3.11394 0.00000 -0.00000 0.00001 0.00001 3.11395 D9 -0.00127 0.00000 -0.00000 0.00000 0.00000 -0.00127 D10 -0.98122 -0.00000 0.00000 0.00001 0.00001 -0.98121 D11 1.10595 0.00000 0.00000 0.00001 0.00001 1.10597 D12 -3.11947 0.00000 0.00000 0.00001 0.00001 -3.11946 D13 2.12773 0.00000 0.00000 0.00003 0.00003 2.12776 D14 -2.06828 0.00000 -0.00000 0.00003 0.00003 -2.06825 D15 -0.01052 0.00000 -0.00000 0.00003 0.00003 -0.01049 D16 -0.00372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00373 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11540 -0.00000 0.00000 -0.00002 -0.00002 -3.11542 D19 0.03303 -0.00000 0.00000 -0.00002 -0.00002 0.03301 D20 -0.00835 0.00000 -0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 -0.00001 -0.00000 -3.12058 D22 0.00547 0.00000 -0.00000 0.00000 0.00000 0.00547 D23 -3.13712 -0.00000 0.00000 -0.00000 0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14124 0.00000 -0.00000 0.00000 0.00000 3.14124 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 0.00000 0.00000 -0.00001 -0.00001 1.24660 D32 -2.98885 0.00000 0.00000 -0.00001 -0.00000 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00001 -0.00000 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82350 D35 1.22424 -0.00000 0.00000 -0.00001 -0.00001 1.22424 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00001 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89264 -0.00000 0.00000 -0.00001 -0.00001 -0.89265 D39 1.15748 -0.00000 -0.00000 -0.00000 -0.00000 1.15748 D40 -0.92714 -0.00000 -0.00000 -0.00000 -0.00000 -0.92715 D41 -3.02718 -0.00000 -0.00000 -0.00000 -0.00000 -3.02718 D42 -3.07502 -0.00000 -0.00000 -0.00000 -0.00000 -3.07502 D43 1.12354 -0.00000 -0.00000 -0.00001 -0.00001 1.12353 D44 -0.97650 -0.00000 -0.00000 -0.00000 -0.00000 -0.97650 D45 -0.96847 0.00000 0.00000 0.00000 0.00000 -0.96847 D46 -3.05310 0.00000 0.00000 -0.00000 -0.00000 -3.05310 D47 1.13005 0.00000 0.00000 -0.00000 -0.00000 1.13005 D48 -3.09942 -0.00000 0.00000 -0.00000 -0.00000 -3.09942 D49 0.04714 -0.00000 0.00000 -0.00001 -0.00000 0.04713 D50 1.12354 0.00000 0.00000 -0.00000 -0.00000 1.12354 D51 -2.01309 0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00001 -0.00000 -0.98932 D53 2.15724 -0.00000 0.00000 -0.00001 -0.00001 2.15723 D54 1.12785 -0.00000 0.00000 0.00001 0.00001 1.12785 D55 -0.97542 0.00000 0.00000 0.00001 0.00001 -0.97541 D56 -3.06326 0.00000 -0.00000 0.00001 0.00001 -3.06325 D57 -1.07254 -0.00000 0.00000 0.00001 0.00001 -1.07253 D58 3.10738 0.00000 0.00000 0.00001 0.00001 3.10739 D59 1.01955 0.00000 0.00000 0.00001 0.00001 1.01956 D60 -3.11783 0.00000 0.00000 0.00001 0.00001 -3.11782 D61 1.06208 0.00000 0.00000 0.00001 0.00001 1.06210 D62 -1.02575 0.00000 0.00000 0.00001 0.00001 -1.02574 D63 1.92718 0.00000 0.00001 -0.00001 -0.00000 1.92718 D64 -1.24576 0.00000 0.00001 -0.00000 0.00001 -1.24575 D65 -2.17267 -0.00000 0.00001 -0.00001 -0.00000 -2.17267 D66 0.93759 -0.00000 0.00001 -0.00001 0.00000 0.93759 D67 -0.11052 -0.00000 0.00001 -0.00001 -0.00000 -0.11052 D68 2.99973 -0.00000 0.00001 -0.00001 0.00000 2.99973 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13561 -0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 -0.00000 0.00000 0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13866 0.00000 0.00000 0.00000 0.00001 3.13866 D87 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00186 0.00000 0.00000 0.00001 0.00001 -0.00185 D89 -3.12060 0.00000 0.00004 0.00000 0.00004 -3.12056 D90 0.02131 0.00000 0.00004 0.00001 0.00004 0.02135 D91 0.01987 -0.00000 0.00004 0.00000 0.00004 0.01992 D92 -3.12140 -0.00000 0.00004 0.00000 0.00004 -3.12136 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 -0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D102 0.00198 0.00000 0.00001 0.00000 0.00001 0.00198 D103 0.00026 -0.00000 0.00000 -0.00000 0.00000 0.00026 D104 -3.13993 0.00000 0.00000 0.00000 0.00001 -3.13993 D105 3.14126 0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00064 D107 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D109 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13989 -0.00000 -0.00000 -0.00000 -0.00001 3.13989 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14104 0.00000 -0.00000 -0.00000 -0.00000 3.14104 D120 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00050 D121 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 -0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.011334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751644 -1.713785 2.562424 2 9 0 -3.569251 -1.143955 1.731348 3 9 0 -7.010168 -1.112379 -1.439009 4 8 0 -0.873663 0.291281 -1.258010 5 7 0 -2.131470 2.040654 0.731708 6 7 0 1.550475 -1.017447 0.229469 7 7 0 -1.824208 2.743510 -0.380946 8 7 0 -3.485767 3.761301 0.752660 9 7 0 8.661943 0.927532 -1.671016 10 6 0 -1.561454 -0.209434 -0.138598 11 6 0 -0.886583 -1.561869 0.255931 12 6 0 -1.438696 0.801551 1.026243 13 6 0 -3.038258 -0.457407 -0.476343 14 6 0 -0.805190 -2.513035 -0.941190 15 6 0 0.478585 -1.382896 0.865902 16 6 0 -3.968996 -0.908054 0.461427 17 6 0 -3.519359 -0.241658 -1.770113 18 6 0 2.652348 -0.968156 1.054877 19 6 0 -5.304111 -1.135599 0.170103 20 6 0 -4.850924 -0.455900 -2.113850 21 6 0 -3.122977 2.659211 1.391468 22 6 0 2.404351 -1.315414 2.360717 23 6 0 -5.722295 -0.899851 -1.131299 24 6 0 3.949169 -0.565488 0.491102 25 6 0 -2.666671 3.762956 -0.324923 26 6 0 5.113452 -0.519648 1.274035 27 6 0 4.035000 -0.215465 -0.865054 28 6 0 6.325588 -0.136946 0.724162 29 6 0 5.242185 0.168853 -1.426846 30 6 0 6.397479 0.210524 -0.633515 31 6 0 7.645525 0.605693 -1.205356 32 1 0 -1.526741 -2.011918 1.020652 33 1 0 -0.380792 1.026756 1.183419 34 1 0 -1.859952 0.400827 1.948014 35 1 0 -0.152249 -2.099649 -1.711255 36 1 0 -1.796757 -2.677385 -1.370578 37 1 0 -0.403614 -3.479048 -0.624252 38 1 0 -1.072812 1.246469 -1.314445 39 1 0 -2.815682 0.097149 -2.521984 40 1 0 -5.988984 -1.484007 0.933915 41 1 0 -5.210742 -0.284917 -3.122160 42 1 0 -3.536301 2.282126 2.316587 43 1 0 3.087458 -1.360525 3.196789 44 1 0 -2.681074 4.529530 -1.087671 45 1 0 5.079861 -0.785861 2.325194 46 1 0 3.137097 -0.249230 -1.471482 47 1 0 7.218659 -0.105679 1.339042 48 1 0 5.296520 0.437500 -2.476518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436838 0.000000 3 F 8.753221 4.678896 0.000000 4 O 4.610600 4.273448 6.297596 0.000000 5 N 5.075399 3.634313 6.201236 2.932808 0.000000 6 N 2.562361 5.336969 8.722238 3.130784 4.812582 7 N 5.930085 4.755980 6.548401 2.772401 1.351449 8 N 7.155939 5.002633 6.401372 4.786118 2.189792 9 N 9.352614 12.863485 15.806015 9.565729 11.113500 10 C 3.861219 2.898496 5.674052 1.406007 2.478961 11 C 2.833157 3.090018 6.369706 2.392979 3.841130 12 C 3.672105 2.970089 6.386070 2.407790 1.449849 13 C 5.017564 2.372172 4.139056 2.420125 2.919240 14 C 3.916356 4.081283 6.380549 2.822986 5.029283 15 C 1.749924 4.146212 7.840103 3.023648 4.307098 16 C 5.229516 1.352089 3.591953 3.738443 3.484887 17 C 6.259353 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260736 9.980204 4.400952 5.660591 19 C 6.536793 2.333944 2.345295 4.868712 4.524338 20 C 7.405307 4.111162 2.355570 4.136344 4.661053 21 C 5.958768 3.844314 6.111198 4.205501 1.342007 22 C 1.711965 6.009112 10.154423 5.140237 5.872864 23 C 7.497864 3.590255 1.341071 4.994405 5.001139 24 C 3.979086 7.641955 11.141431 5.201265 6.619972 25 C 7.072223 5.396357 6.623899 4.017220 2.090271 26 C 4.702263 8.717122 12.437608 6.550909 7.703126 27 C 4.977247 8.088760 11.096378 4.950372 6.757594 28 C 6.077375 9.996816 13.545227 7.479412 8.732916 29 C 6.294724 9.451934 12.319166 6.119403 7.907830 30 C 6.767012 10.332614 13.496810 7.298358 8.829280 31 C 8.191565 11.724193 14.757903 8.525150 10.069804 32 H 2.767125 2.330300 6.076765 3.305078 4.107618 33 H 3.270264 3.895958 7.443229 2.597003 2.072898 34 H 3.416067 2.314088 6.347161 3.356093 2.059649 35 H 4.385230 4.943760 6.933965 2.538191 5.198797 36 H 4.784493 3.887813 5.443673 3.110908 5.176054 37 H 3.821738 4.585060 7.064808 3.852009 5.940642 38 H 5.207864 4.606863 6.389983 0.977358 2.436848 39 H 6.469660 4.494334 4.497722 2.325243 3.851217 40 H 6.938364 2.570339 2.609921 5.841462 5.229200 41 H 8.360993 5.195092 2.599159 4.755766 5.453668 42 H 5.866363 3.475863 6.139618 4.881685 2.131596 43 H 2.446066 6.819545 11.113696 6.185804 6.699391 44 H 8.005356 6.397199 7.120087 4.610695 3.131566 45 H 4.432920 8.676867 12.666674 7.031645 7.907697 46 H 4.909959 7.485570 10.183961 4.052643 6.152675 47 H 6.775320 10.844857 14.532396 8.508110 9.612518 48 H 7.118628 9.940273 12.447213 6.291049 8.248505 6 7 8 9 10 6 N 0.000000 7 N 5.089782 0.000000 8 N 6.962320 2.254271 0.000000 9 N 7.613657 10.720141 12.707136 0.000000 10 C 3.236118 2.974499 4.501562 10.399944 0.000000 11 C 2.497268 4.452083 5.944631 10.054084 1.562109 12 C 3.588697 2.428992 3.609081 10.455333 1.547260 13 C 4.676353 3.424746 4.416810 11.842297 1.535094 14 C 3.025952 5.383636 7.030072 10.099344 2.553951 15 C 1.299056 4.887198 6.495512 8.873633 2.558866 16 C 5.525426 4.317827 4.703319 12.940530 2.577666 17 C 5.504852 3.703316 4.731722 12.237686 2.548778 18 C 1.377625 5.989791 7.754712 6.865811 4.444791 19 C 6.855861 5.240312 5.255985 14.237166 3.867888 20 C 6.839911 4.732884 5.278761 13.590716 3.844864 21 C 6.058812 2.198945 1.324499 12.298856 3.606741 22 C 2.315191 6.470880 7.940553 7.774518 4.816366 23 C 7.399912 5.388153 5.502517 14.509891 4.332982 24 C 2.454883 6.711319 8.606264 5.395748 5.557901 25 C 6.398744 1.323689 1.353553 11.755385 4.127481 26 C 3.746162 7.843359 9.620027 4.833160 6.829797 27 C 2.830905 6.581809 8.659885 4.833696 5.643410 28 C 4.880749 8.714210 10.557454 3.511202 7.934421 29 C 4.216564 7.593199 9.686747 3.511404 6.934853 30 C 5.074062 8.606738 10.592830 2.591969 7.985357 31 C 6.468612 9.742984 11.734451 1.163411 9.304346 32 H 3.329294 4.966594 6.102431 10.940508 2.143366 33 H 2.969609 2.734580 4.159827 9.483074 2.160986 34 H 4.073807 3.303558 3.919813 11.139347 2.194418 35 H 2.799435 5.293520 7.178715 9.319626 2.834082 36 H 4.064420 5.510556 6.986958 11.066621 2.768380 37 H 3.256805 6.387293 7.988630 10.134001 3.502404 38 H 3.793497 1.917590 4.052118 9.746502 1.934176 39 H 5.279787 3.545461 4.959669 11.539045 2.710648 40 H 7.586656 6.078331 5.814826 15.074841 4.730522 41 H 7.581825 5.306057 5.861881 14.000973 4.714302 42 H 6.412373 3.228129 2.153226 12.904769 4.016942 43 H 3.359316 7.332649 8.684132 7.746328 5.836283 44 H 7.099987 2.103223 2.150471 11.915482 4.961055 45 H 4.111236 8.212540 9.824435 5.633535 7.107011 46 H 2.449645 5.895787 8.055650 5.652301 4.884111 47 H 5.847289 9.635854 11.396584 3.494430 8.904189 48 H 4.844801 7.772636 9.929945 3.495002 7.274352 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527007 2.530086 0.000000 14 C 1.531156 3.906226 3.070550 0.000000 15 C 1.505916 2.910926 3.876382 2.488147 0.000000 16 C 3.157685 3.105509 1.395984 3.814835 4.491109 17 C 3.574818 3.638275 1.397085 3.634966 4.922861 18 C 3.676254 4.457502 5.915107 4.280829 2.221027 19 C 4.438876 4.407602 2.451923 4.834521 5.829654 20 C 4.749213 4.804650 2.442783 4.687739 6.175914 21 C 4.910032 2.533987 3.634447 6.129074 5.439310 22 C 3.914220 4.585998 6.197345 4.757945 2.438770 23 C 5.074129 5.089103 2.797996 5.178458 6.532462 24 C 4.942932 5.584287 7.054910 5.333698 3.585189 25 C 5.644454 3.479006 4.239395 6.575177 6.147397 26 C 6.174397 6.688618 8.337749 6.626548 4.732204 27 C 5.224117 5.879854 7.088061 5.358364 4.123977 28 C 7.366483 7.826630 9.445926 7.698519 5.979960 29 C 6.587028 7.145077 8.358312 6.633184 5.509673 30 C 7.549176 8.031797 9.460654 7.706548 6.310352 31 C 8.923595 9.356360 10.761266 9.011705 7.720726 32 H 1.094141 2.814852 2.634802 2.149553 2.107356 33 H 2.795898 1.092970 3.466941 4.150205 2.577939 34 H 2.768171 1.089816 2.828866 4.236817 3.133910 35 H 2.167550 4.191157 3.542740 1.090972 2.748349 36 H 2.172170 4.239806 2.696161 1.092973 3.443070 37 H 2.164153 4.703091 4.011676 1.093112 2.718950 38 H 3.222968 2.410527 2.732871 3.787454 3.751573 39 H 3.767038 3.870683 2.131131 3.654319 4.951818 40 H 5.147836 5.092879 3.427757 5.607729 6.468717 41 H 5.633867 5.711216 3.427796 5.397224 7.034106 42 H 5.103294 2.873506 3.943799 6.408248 5.626383 43 H 4.947948 5.465521 7.199438 5.796883 3.498535 44 H 6.490809 4.462058 5.036948 7.289589 6.982598 45 H 6.362585 6.833648 8.594204 6.948829 4.863920 46 H 4.571321 5.317956 6.258486 4.576860 3.717021 47 H 8.305937 8.710380 10.422269 8.681992 6.876317 48 H 7.049434 7.600329 8.618009 6.949371 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648157 6.826297 0.000000 19 C 1.385344 2.783686 8.007253 0.000000 20 C 2.759400 1.391804 8.161025 2.425656 0.000000 21 C 3.782341 4.309032 6.828284 4.544190 4.997697 22 C 6.662792 7.301168 1.373794 8.015704 8.567353 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925628 7.810049 1.470282 9.276381 9.178203 25 C 4.912508 4.341956 7.251153 5.585426 5.076413 26 C 9.126996 9.158031 2.511219 10.493983 10.524762 27 C 8.142677 7.608427 2.482822 9.441249 8.976466 28 C 10.326767 10.156543 3.780606 11.685640 11.535617 29 C 9.464204 8.777870 3.762844 10.745985 10.135736 30 C 10.483984 9.991997 4.273870 11.806145 11.364950 31 C 11.830752 11.211226 5.702409 13.138381 12.574322 32 H 2.737857 3.859108 4.307597 3.969873 4.826644 33 H 4.140046 4.492531 3.632648 5.471898 5.749116 34 H 2.893300 4.122001 4.799235 4.169390 5.116507 35 H 4.550604 3.846170 4.098478 5.568714 4.994150 36 H 3.347446 3.009943 5.347787 4.129447 3.849076 37 H 4.527766 4.636978 4.296854 5.489775 5.580044 38 H 4.022882 2.899612 4.939136 5.077600 4.220337 39 H 3.352806 1.084095 6.620284 3.867723 2.148173 40 H 2.152978 3.867071 8.657560 1.083442 3.411898 41 H 3.843479 2.165798 8.929873 3.401672 1.084156 42 H 3.715655 4.803216 7.103212 4.406063 5.371572 43 H 7.581588 8.340983 2.220599 8.923556 9.593703 44 H 5.798773 4.892104 7.953644 6.368360 5.533155 45 H 9.239609 9.540140 2.745862 10.611013 10.882760 46 H 7.393696 6.663156 2.671016 8.644908 8.016472 47 H 11.250674 11.179910 4.655730 12.619308 12.558661 48 H 9.812840 8.870174 4.630147 11.038687 10.193150 21 22 23 24 25 21 C 0.000000 22 C 6.876659 0.000000 23 C 5.078162 8.854900 0.000000 24 C 7.824614 2.538565 9.812298 0.000000 25 C 2.091044 7.662752 5.632836 7.947997 0.000000 26 C 8.829365 3.025450 11.106016 1.403795 9.023728 27 C 8.036933 3.778161 9.784890 1.403226 7.812296 28 C 9.876192 4.409444 12.213773 2.425971 9.857511 29 C 9.171734 4.960039 11.020403 2.426865 8.756815 30 C 10.036718 5.219098 12.180708 2.803780 9.740319 31 C 11.265924 6.624004 13.452537 4.232338 10.820575 32 H 4.950244 4.211220 4.844612 5.688424 6.038144 33 H 3.198088 3.824763 6.131998 4.665094 3.871321 34 H 2.646747 4.615201 5.107997 6.066485 4.137747 35 H 6.410839 4.871569 5.727240 4.901597 6.527968 36 H 6.153618 5.781595 4.315870 6.398565 6.582411 37 H 7.009728 4.634223 5.932767 5.355331 7.593263 38 H 3.677089 5.671042 5.124249 5.635909 3.138829 39 H 4.687611 7.285935 3.372894 7.435118 4.276380 40 H 5.058617 8.515413 2.162745 9.990327 6.336643 41 H 5.779230 9.439995 2.145544 9.850804 5.539143 42 H 1.081145 6.945185 5.176047 8.214229 3.150664 43 H 7.614916 1.080595 9.826307 2.948791 8.471275 44 H 3.136799 8.480348 6.223271 8.509515 1.081494 45 H 8.945776 2.727644 11.342262 2.165853 9.366088 46 H 7.472887 4.044677 8.889761 2.147374 7.148143 47 H 10.704989 5.068022 13.198545 3.408811 10.744993 48 H 9.528129 5.902219 11.180895 3.410001 8.893842 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810523 6.141343 8.078521 7.520928 8.394568 33 H 5.708440 5.023801 6.822071 6.258382 7.064874 34 H 7.066108 6.560764 8.293978 7.866628 8.653651 35 H 6.255874 4.668968 7.193458 5.858917 7.028326 36 H 7.707191 6.350275 8.764375 7.592822 8.719449 37 H 6.542137 5.514549 7.633481 6.769518 7.737434 38 H 6.934641 5.331880 7.797825 6.407267 7.572456 39 H 8.812568 7.055140 9.703354 8.132262 9.405398 40 H 11.149428 10.262833 12.389804 11.595011 12.599712 41 H 11.223663 9.517515 12.161538 10.599230 11.882323 42 H 9.151780 8.584020 10.278355 9.774509 10.567622 43 H 2.916969 4.325224 4.254000 5.325396 5.300534 44 H 9.582613 8.226189 10.304304 9.050335 10.063806 45 H 1.084866 3.405109 2.129843 3.875001 3.388637 46 H 3.393666 1.084032 3.872975 2.146667 3.397595 47 H 2.146508 3.873729 1.084727 3.410565 2.159932 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384825 3.251651 0.000000 34 H 10.016975 2.606218 1.778850 0.000000 35 H 8.269226 3.059451 4.266823 4.749619 0.000000 36 H 9.998129 2.496745 4.716834 4.526858 1.776020 37 H 9.044967 2.473782 4.854943 4.877593 1.774119 38 H 8.742533 4.034329 2.601248 3.460974 3.493050 39 H 10.555993 4.319700 4.530218 4.581106 3.546418 40 H 13.958622 4.494199 6.149634 4.650796 6.437655 41 H 13.028849 5.806659 6.602039 6.115939 5.556281 42 H 11.842624 4.914936 3.580120 2.546621 6.846552 43 H 6.634822 5.143026 4.667068 5.398024 5.927132 44 H 11.047578 6.969078 4.766400 5.189972 7.122487 45 H 4.580812 6.844869 5.865829 7.050637 6.737502 46 H 4.596481 5.573974 4.588266 6.089829 3.781711 47 H 2.676233 8.956402 7.684939 9.113099 8.222562 48 H 2.676185 8.049021 6.780430 8.413852 6.059030 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990473 4.822313 0.000000 39 H 3.172063 4.712605 2.411780 0.000000 40 H 4.930477 6.132245 6.056349 4.951074 0.000000 41 H 4.521862 6.288919 4.768170 2.498499 4.300607 42 H 6.420121 7.187029 4.508410 5.357722 4.702254 43 H 6.815462 5.592502 6.667495 8.347229 9.355086 44 H 7.266476 8.338999 3.662844 4.660619 7.154838 45 H 8.032712 6.783877 7.431871 9.306688 11.177763 46 H 5.499912 4.866842 4.470470 6.054677 9.518190 47 H 9.758763 8.563480 8.810096 10.753449 13.285547 48 H 7.825612 7.159732 6.524816 8.119466 11.945117 41 42 43 44 45 41 H 0.000000 42 H 6.242871 0.000000 43 H 10.485522 7.610377 0.000000 44 H 5.806657 4.167879 9.291141 0.000000 45 H 11.654232 9.146085 2.249352 10.006654 0.000000 46 H 8.509549 8.080314 4.798978 7.538897 4.298494 47 H 13.206986 11.060126 4.700286 11.197268 2.451449 48 H 10.551838 10.217398 6.348169 9.072794 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741434 0.0622862 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2524110875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000000 0.000001 -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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1151. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3391 3211. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1151. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3528 232. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000405 -0.000003238 -0.000002285 2 9 0.000000378 -0.000002250 -0.000001028 3 9 -0.000000225 0.000001392 -0.000000220 4 8 -0.000000334 0.000001492 0.000000533 5 7 -0.000000633 -0.000001446 0.000002996 6 7 0.000000585 -0.000000067 -0.000001622 7 7 -0.000000027 0.000000351 0.000003749 8 7 -0.000000304 -0.000001195 0.000005150 9 7 -0.000000345 0.000002413 0.000000010 10 6 0.000000243 0.000000172 -0.000000030 11 6 0.000000041 -0.000000245 -0.000001620 12 6 0.000000118 -0.000001203 0.000001137 13 6 -0.000000287 0.000000355 0.000000099 14 6 -0.000000038 0.000001054 -0.000002933 15 6 -0.000000113 -0.000001073 -0.000001145 16 6 0.000000038 -0.000000856 -0.000000212 17 6 -0.000000099 0.000001998 0.000000420 18 6 -0.000000072 -0.000001335 -0.000001561 19 6 0.000000374 -0.000000438 -0.000000380 20 6 -0.000000484 0.000002321 0.000000230 21 6 0.000000736 -0.000001609 0.000003942 22 6 0.000000428 -0.000002707 -0.000001699 23 6 -0.000000117 0.000001176 -0.000000241 24 6 0.000000181 -0.000000391 -0.000001300 25 6 -0.000000161 0.000000395 0.000005211 26 6 0.000000238 -0.000001364 -0.000001235 27 6 -0.000000193 0.000001064 -0.000000472 28 6 0.000000099 -0.000000641 -0.000000919 29 6 -0.000000235 0.000001975 -0.000000494 30 6 -0.000000263 0.000001021 -0.000000523 31 6 0.000000058 0.000001826 -0.000000334 32 1 0.000000211 -0.000001389 -0.000002112 33 1 0.000000136 -0.000001450 0.000001518 34 1 0.000000244 -0.000002660 0.000000876 35 1 -0.000000154 0.000002095 -0.000002423 36 1 -0.000000093 0.000001592 -0.000002919 37 1 0.000000062 0.000000717 -0.000004075 38 1 -0.000000049 0.000001552 0.000001891 39 1 -0.000000357 0.000002915 0.000000662 40 1 0.000000137 -0.000001439 -0.000000914 41 1 -0.000000444 0.000003589 0.000000510 42 1 0.000000178 -0.000003065 0.000003280 43 1 0.000000622 -0.000003770 -0.000002078 44 1 -0.000000376 0.000001182 0.000006062 45 1 0.000000187 -0.000002685 -0.000001606 46 1 -0.000000198 0.000001949 -0.000000689 47 1 0.000000251 -0.000001301 -0.000001094 48 1 -0.000000350 0.000003224 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006062 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000086 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 DE= -8.64D-11 DEPred=-5.01D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 1.16D-04 DXMaxT set to 5.30D-02 ITU= 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00033 0.00196 0.00318 0.00354 0.00506 Eigenvalues --- 0.00573 0.00985 0.01330 0.01342 0.01494 Eigenvalues --- 0.01754 0.01800 0.01888 0.02009 0.02062 Eigenvalues --- 0.02119 0.02130 0.02138 0.02158 0.02169 Eigenvalues --- 0.02173 0.02185 0.02203 0.02209 0.02228 Eigenvalues --- 0.02235 0.02261 0.02267 0.02280 0.02444 Eigenvalues --- 0.02459 0.02505 0.02950 0.03838 0.04263 Eigenvalues --- 0.04574 0.04883 0.04988 0.05257 0.05478 Eigenvalues --- 0.05589 0.05684 0.05768 0.05857 0.06370 Eigenvalues --- 0.06719 0.07891 0.08921 0.09297 0.12437 Eigenvalues --- 0.14379 0.15188 0.15553 0.15929 0.15989 Eigenvalues --- 0.16001 0.16004 0.16004 0.16007 0.16011 Eigenvalues --- 0.16074 0.16098 0.16255 0.16506 0.16860 Eigenvalues --- 0.17773 0.18722 0.19524 0.21351 0.22055 Eigenvalues --- 0.22539 0.22659 0.23280 0.23505 0.24024 Eigenvalues --- 0.24125 0.24431 0.24708 0.24813 0.24976 Eigenvalues --- 0.25037 0.25520 0.25821 0.26147 0.26387 Eigenvalues --- 0.27446 0.28222 0.29228 0.30602 0.31615 Eigenvalues --- 0.31711 0.32754 0.33556 0.34335 0.34442 Eigenvalues --- 0.34509 0.34536 0.34653 0.34821 0.35145 Eigenvalues --- 0.35390 0.35402 0.35421 0.35474 0.35497 Eigenvalues --- 0.35551 0.35619 0.35871 0.36027 0.36410 Eigenvalues --- 0.37431 0.40957 0.41185 0.41791 0.42197 Eigenvalues --- 0.42792 0.43214 0.44491 0.45373 0.45830 Eigenvalues --- 0.46504 0.46894 0.46973 0.47533 0.47589 Eigenvalues --- 0.47787 0.48251 0.49870 0.51065 0.51725 Eigenvalues --- 0.52966 0.53512 0.55255 0.56669 0.60875 Eigenvalues --- 0.64007 0.65194 1.25721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-9.46064474D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15872 0.84128 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 -0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 -0.00000 0.00000 0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 -0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 -0.00000 0.00000 0.00000 2.50141 R13 2.50294 0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 -0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 -0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 -0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 0.00000 0.00000 1.56321 A2 1.86956 0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 0.00000 -0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 0.00000 1.90486 A11 1.93153 0.00000 0.00000 -0.00000 0.00000 1.93153 A12 1.91908 -0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85445 -0.00000 -0.00000 0.00000 0.00000 1.85445 A18 1.92019 0.00000 0.00000 -0.00000 0.00000 1.92019 A19 1.89867 -0.00000 -0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 -0.00000 -0.00000 -0.00000 -0.00000 1.90527 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 0.00000 -0.00000 0.00000 -0.00000 1.89931 A34 1.89615 0.00000 -0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 -0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 0.00000 1.98167 A37 2.10793 0.00000 -0.00000 0.00000 -0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 -0.00000 0.00000 0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 -0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 0.00000 2.07776 A47 2.20549 -0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 -0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 -0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 -0.00000 0.00000 0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 -0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 0.00000 -0.00000 0.00000 0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 -0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 0.00000 -0.00000 2.09139 A76 2.09842 0.00000 -0.00000 0.00000 0.00000 2.09842 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 -0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A85 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D2 3.12093 0.00000 -0.00000 0.00000 0.00000 3.12094 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14048 -0.00000 0.00000 -0.00000 0.00000 3.14048 D5 -2.80483 0.00000 0.00001 -0.00000 0.00001 -2.80482 D6 -0.72557 0.00000 0.00001 0.00000 0.00001 -0.72556 D7 1.39686 0.00000 0.00001 0.00000 0.00001 1.39687 D8 3.11395 0.00000 -0.00001 0.00001 0.00000 3.11395 D9 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00001 0.00001 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00001 0.00001 -0.00000 1.10596 D12 -3.11946 -0.00000 -0.00001 0.00001 -0.00000 -3.11946 D13 2.12776 -0.00000 -0.00002 0.00002 -0.00000 2.12776 D14 -2.06825 0.00000 -0.00003 0.00002 -0.00000 -2.06825 D15 -0.01049 0.00000 -0.00003 0.00002 -0.00000 -0.01049 D16 -0.00373 0.00000 0.00000 -0.00000 0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11542 0.00000 0.00001 -0.00001 -0.00000 -3.11542 D19 0.03301 -0.00000 0.00001 -0.00001 -0.00000 0.03301 D20 -0.00835 -0.00000 -0.00000 0.00000 -0.00000 -0.00835 D21 -3.12058 -0.00000 0.00000 -0.00001 -0.00000 -3.12058 D22 0.00547 -0.00000 -0.00000 0.00000 0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 -0.00000 -0.00000 -3.13712 D24 0.00594 -0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 0.00000 0.00000 -0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 0.00000 -0.00000 0.00682 D27 3.14124 0.00000 -0.00000 0.00000 0.00000 3.14124 D28 -0.00810 0.00000 0.00000 -0.00000 0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D30 -0.92454 -0.00000 0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00000 1.24659 D32 -2.98885 -0.00000 0.00000 -0.00001 -0.00000 -2.98885 D33 -2.99464 -0.00000 0.00000 -0.00001 -0.00000 -2.99464 D34 -0.82350 -0.00000 0.00001 -0.00001 -0.00000 -0.82350 D35 1.22424 -0.00000 0.00000 -0.00001 -0.00000 1.22423 D36 1.17167 0.00000 0.00001 -0.00001 -0.00000 1.17166 D37 -2.94039 0.00000 0.00001 -0.00001 -0.00000 -2.94039 D38 -0.89265 0.00000 0.00001 -0.00001 -0.00000 -0.89265 D39 1.15748 0.00000 0.00000 -0.00000 -0.00000 1.15748 D40 -0.92715 0.00000 0.00000 -0.00001 -0.00000 -0.92715 D41 -3.02718 0.00000 0.00000 -0.00000 -0.00000 -3.02718 D42 -3.07502 0.00000 0.00000 -0.00000 -0.00000 -3.07502 D43 1.12353 0.00000 0.00000 -0.00001 -0.00000 1.12353 D44 -0.97650 0.00000 0.00000 -0.00000 -0.00000 -0.97650 D45 -0.96847 -0.00000 -0.00000 -0.00000 -0.00000 -0.96847 D46 -3.05310 -0.00000 0.00000 -0.00000 -0.00000 -3.05310 D47 1.13005 -0.00000 0.00000 -0.00000 -0.00000 1.13005 D48 -3.09942 -0.00000 0.00000 -0.00001 -0.00000 -3.09942 D49 0.04713 -0.00000 0.00000 -0.00001 -0.00000 0.04713 D50 1.12354 -0.00000 0.00000 -0.00000 -0.00000 1.12354 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 0.00000 0.00000 -0.00001 -0.00000 -0.98932 D53 2.15723 0.00000 0.00000 -0.00001 -0.00000 2.15723 D54 1.12785 -0.00000 -0.00001 0.00001 -0.00000 1.12785 D55 -0.97541 0.00000 -0.00001 0.00001 -0.00000 -0.97541 D56 -3.06325 -0.00000 -0.00001 0.00001 -0.00000 -3.06325 D57 -1.07253 0.00000 -0.00001 0.00001 0.00000 -1.07253 D58 3.10739 0.00000 -0.00001 0.00001 0.00000 3.10739 D59 1.01956 0.00000 -0.00001 0.00001 0.00000 1.01956 D60 -3.11782 -0.00000 -0.00001 0.00001 0.00000 -3.11782 D61 1.06210 -0.00000 -0.00001 0.00001 0.00000 1.06210 D62 -1.02574 -0.00000 -0.00001 0.00001 0.00000 -1.02574 D63 1.92718 -0.00000 0.00000 -0.00001 -0.00001 1.92716 D64 -1.24575 -0.00000 -0.00000 -0.00001 -0.00001 -1.24576 D65 -2.17267 -0.00000 0.00000 -0.00002 -0.00001 -2.17268 D66 0.93759 -0.00000 -0.00000 -0.00001 -0.00001 0.93758 D67 -0.11052 -0.00000 0.00000 -0.00002 -0.00001 -0.11054 D68 2.99973 -0.00000 -0.00000 -0.00001 -0.00001 2.99972 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 0.00000 -0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 -0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13866 0.00000 -0.00001 0.00000 -0.00000 3.13866 D87 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14053 D88 -0.00185 -0.00000 -0.00001 0.00001 0.00000 -0.00185 D89 -3.12056 -0.00000 -0.00003 0.00000 -0.00003 -3.12059 D90 0.02135 -0.00000 -0.00004 0.00000 -0.00003 0.02132 D91 0.01992 -0.00000 -0.00004 -0.00000 -0.00004 0.01988 D92 -3.12136 -0.00000 -0.00004 0.00000 -0.00004 -3.12139 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 -0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D102 0.00198 -0.00000 -0.00001 0.00000 -0.00000 0.00198 D103 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13989 -0.00000 0.00000 -0.00000 0.00000 3.13989 D112 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00008 D122 -3.14156 0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 -0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.071113D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713767 2.562421 2 9 0 -3.569251 -1.143973 1.731341 3 9 0 -7.010166 -1.112385 -1.439017 4 8 0 -0.873667 0.291296 -1.258005 5 7 0 -2.131482 2.040652 0.731723 6 7 0 1.550478 -1.017443 0.229463 7 7 0 -1.824216 2.743518 -0.380923 8 7 0 -3.485786 3.761294 0.752681 9 7 0 8.661960 0.927492 -1.671021 10 6 0 -1.561457 -0.209428 -0.138596 11 6 0 -0.886581 -1.561863 0.255925 12 6 0 -1.438705 0.801550 1.026251 13 6 0 -3.038259 -0.457405 -0.476344 14 6 0 -0.805185 -2.513022 -0.941201 15 6 0 0.478588 -1.382887 0.865896 16 6 0 -3.968996 -0.908064 0.461422 17 6 0 -3.519361 -0.241646 -1.770112 18 6 0 2.652350 -0.968147 1.054872 19 6 0 -5.304110 -1.135612 0.170095 20 6 0 -4.850925 -0.455891 -2.113851 21 6 0 -3.122995 2.659200 1.391483 22 6 0 2.404351 -1.315397 2.360715 23 6 0 -5.722294 -0.899854 -1.131305 24 6 0 3.949173 -0.565486 0.491098 25 6 0 -2.666684 3.762961 -0.324897 26 6 0 5.113446 -0.519606 1.274042 27 6 0 4.035017 -0.215513 -0.865070 28 6 0 6.325586 -0.136914 0.724170 29 6 0 5.242205 0.168794 -1.426863 30 6 0 6.397490 0.210504 -0.633520 31 6 0 7.645539 0.605663 -1.205361 32 1 0 -1.526736 -2.011919 1.020644 33 1 0 -0.380802 1.026759 1.183432 34 1 0 -1.859961 0.400818 1.948019 35 1 0 -0.152246 -2.099629 -1.711264 36 1 0 -1.796751 -2.677373 -1.370590 37 1 0 -0.403604 -3.479035 -0.624270 38 1 0 -1.072814 1.246485 -1.314430 39 1 0 -2.815685 0.097170 -2.521980 40 1 0 -5.988981 -1.484029 0.933904 41 1 0 -5.210743 -0.284900 -3.122160 42 1 0 -3.536323 2.282107 2.316596 43 1 0 3.087457 -1.360504 3.196787 44 1 0 -2.681085 4.529541 -1.087640 45 1 0 5.079844 -0.785777 2.325212 46 1 0 3.137122 -0.249309 -1.471508 47 1 0 7.218649 -0.105615 1.339060 48 1 0 5.296551 0.437402 -2.476544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610592 4.273448 6.297596 0.000000 5 N 5.075385 3.634317 6.201235 2.932808 0.000000 6 N 2.562361 5.336972 8.722240 3.130788 4.812592 7 N 5.930069 4.755985 6.548407 2.772401 1.351449 8 N 7.155925 5.002639 6.401370 4.786116 2.189791 9 N 9.352614 12.863497 15.806026 9.565746 11.113536 10 C 3.861212 2.898496 5.674052 1.406007 2.478961 11 C 2.833156 3.090016 6.369706 2.392979 3.841130 12 C 3.672093 2.970090 6.386068 2.407790 1.449849 13 C 5.017559 2.372172 4.139056 2.420125 2.919240 14 C 3.916362 4.081279 6.380549 2.822986 5.029283 15 C 1.749924 4.146211 7.840104 3.023647 4.307098 16 C 5.229512 1.352089 3.591953 3.738443 3.484889 17 C 6.259350 3.616193 3.612967 2.746995 3.659819 18 C 2.537978 6.260737 9.980205 4.400953 5.660596 19 C 6.536791 2.333944 2.345295 4.868713 4.524339 20 C 7.405305 4.111162 2.355570 4.136345 4.661051 21 C 5.958755 3.844318 6.111193 4.205500 1.342007 22 C 1.711965 6.009111 10.154423 5.140232 5.872858 23 C 7.497862 3.590255 1.341071 4.994405 5.001138 24 C 3.979086 7.641959 11.141434 5.201271 6.619986 25 C 7.072207 5.396364 6.623903 4.017219 2.090271 26 C 4.702261 8.717120 12.437606 6.550904 7.703117 27 C 4.977248 8.088775 11.096390 4.950397 6.757643 28 C 6.077373 9.996817 13.545228 7.479413 8.732917 29 C 6.294725 9.451950 12.319179 6.119429 7.907883 30 C 6.767011 10.332623 13.496819 7.298372 8.829309 31 C 8.191564 11.724204 14.757913 8.525166 10.069838 32 H 2.767125 2.330298 6.076768 3.305078 4.107618 33 H 3.270248 3.895958 7.443228 2.597005 2.072897 34 H 3.416056 2.314088 6.347158 3.356093 2.059649 35 H 4.385235 4.943756 6.933963 2.538191 5.198797 36 H 4.784498 3.887807 5.443672 3.110910 5.176053 37 H 3.821749 4.585055 7.064808 3.852009 5.940642 38 H 5.207851 4.606866 6.389988 0.977358 2.436847 39 H 6.469656 4.494334 4.497722 2.325243 3.851213 40 H 6.938362 2.570339 2.609921 5.841463 5.229202 41 H 8.360991 5.195092 2.599159 4.755766 5.453665 42 H 5.866353 3.475865 6.139608 4.881684 2.131596 43 H 2.446066 6.819543 11.113696 6.185799 6.699383 44 H 8.005339 6.397207 7.120094 4.610694 3.131566 45 H 4.432917 8.676856 12.666666 7.031630 7.907663 46 H 4.909962 7.485593 10.183978 4.052686 6.152750 47 H 6.775318 10.844854 14.532394 8.508105 9.612506 48 H 7.118629 9.940296 12.447232 6.291086 8.248579 6 7 8 9 10 6 N 0.000000 7 N 5.089790 0.000000 8 N 6.962330 2.254271 0.000000 9 N 7.613658 10.720177 12.707183 0.000000 10 C 3.236123 2.974501 4.501561 10.399959 0.000000 11 C 2.497268 4.452083 5.944631 10.054086 1.562109 12 C 3.588708 2.428991 3.609081 10.455361 1.547260 13 C 4.676357 3.424750 4.416809 11.842311 1.535094 14 C 3.025947 5.383637 7.030071 10.099337 2.553951 15 C 1.299056 4.887196 6.495512 8.873634 2.558866 16 C 5.525429 4.317833 4.703321 12.940542 2.577666 17 C 5.504855 3.703319 4.731717 12.237700 2.548778 18 C 1.377625 5.989792 7.754717 6.865811 4.444793 19 C 6.855863 5.240318 5.255987 14.237177 3.867888 20 C 6.839914 4.732888 5.278756 13.590729 3.844864 21 C 6.058824 2.198945 1.324499 12.298898 3.606740 22 C 2.315191 6.470869 7.940546 7.774517 4.816363 23 C 7.399915 5.388158 5.502515 14.509902 4.332982 24 C 2.454884 6.711330 8.606280 5.395749 5.557907 25 C 6.398752 1.323689 1.353553 11.755428 4.127482 26 C 3.746162 7.843344 9.620016 4.833161 6.829794 27 C 2.830906 6.581860 8.659942 4.833696 5.643432 28 C 4.880750 8.714206 10.557455 3.511203 7.934422 29 C 4.216565 7.593254 9.686810 3.511404 6.934875 30 C 5.074063 8.606766 10.592866 2.591969 7.985369 31 C 6.468613 9.743017 11.734493 1.163411 9.304361 32 H 3.329293 4.966595 6.102432 10.940508 2.143366 33 H 2.969623 2.734578 4.159827 9.483106 2.160986 34 H 4.073818 3.303558 3.919814 11.139374 2.194418 35 H 2.799431 5.293521 7.178714 9.319619 2.834081 36 H 4.064416 5.510559 6.986956 11.066614 2.768380 37 H 3.256798 6.387294 7.988630 10.133984 3.502404 38 H 3.793499 1.917589 4.052116 9.746524 1.934177 39 H 5.279790 3.545461 4.959662 11.539060 2.710647 40 H 7.586658 6.078338 5.814830 15.074852 4.730522 41 H 7.581828 5.306059 5.861874 14.000986 4.714302 42 H 6.412386 3.228130 2.153225 12.904812 4.016941 43 H 3.359316 7.332635 8.684123 7.746326 5.836279 44 H 7.099994 2.103223 2.150471 11.915526 4.961056 45 H 4.111235 8.212499 9.824394 5.633536 7.106997 46 H 2.449647 5.895868 8.055734 5.652301 4.884146 47 H 5.847290 9.635835 11.396568 3.494430 8.904184 48 H 4.844802 7.772716 9.930034 3.495002 7.274383 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527008 2.530086 0.000000 14 C 1.531156 3.906226 3.070550 0.000000 15 C 1.505916 2.910927 3.876382 2.488147 0.000000 16 C 3.157684 3.105509 1.395984 3.814832 4.491109 17 C 3.574819 3.638274 1.397085 3.634968 4.922862 18 C 3.676254 4.457508 5.915109 4.280828 2.221027 19 C 4.438876 4.407601 2.451923 4.834518 5.829655 20 C 4.749215 4.804648 2.442783 4.687740 6.175915 21 C 4.910032 2.533987 3.634444 6.129073 5.439312 22 C 3.914219 4.585993 6.197343 4.757948 2.438770 23 C 5.074129 5.089102 2.797995 5.178457 6.532463 24 C 4.942933 5.584300 7.054916 5.333694 3.585189 25 C 5.644455 3.479006 4.239397 6.575178 6.147396 26 C 6.174398 6.688613 8.337747 6.626553 4.732204 27 C 5.224119 5.879894 7.088079 5.358348 4.123979 28 C 7.366483 7.826633 9.445927 7.698522 5.979960 29 C 6.587030 7.145118 8.358331 6.633169 5.509674 30 C 7.549178 8.031820 9.460664 7.706542 6.310353 31 C 8.923598 9.356386 10.761279 9.011698 7.720727 32 H 1.094141 2.814851 2.634804 2.149553 2.107356 33 H 2.795898 1.092971 3.466941 4.150206 2.577940 34 H 2.768171 1.089816 2.828864 4.236816 3.133912 35 H 2.167550 4.191158 3.542739 1.090972 2.748349 36 H 2.172170 4.239805 2.696160 1.092973 3.443070 37 H 2.164153 4.703091 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732875 3.787455 3.751569 39 H 3.767040 3.870681 2.131131 3.654322 4.951819 40 H 5.147835 5.092878 3.427757 5.607726 6.468717 41 H 5.633869 5.711214 3.427796 5.397226 7.034107 42 H 5.103293 2.873506 3.943793 6.408246 5.626386 43 H 4.947948 5.465514 7.199436 5.796887 3.498535 44 H 6.490810 4.462057 5.036952 7.289590 6.982595 45 H 6.362585 6.833622 8.594193 6.948841 4.863918 46 H 4.571324 5.318017 6.258513 4.576833 3.717024 47 H 8.305937 8.710372 10.422266 8.681999 6.876317 48 H 7.049437 7.600385 8.618035 6.949349 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648159 6.826299 0.000000 19 C 1.385344 2.783686 8.007254 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782341 4.309025 6.828291 4.544189 4.997690 22 C 6.662791 7.301166 1.373794 8.015703 8.567352 23 C 2.368734 2.386258 8.655559 1.387120 1.386285 24 C 7.925632 7.810054 1.470282 9.276385 9.178208 25 C 4.912513 4.341956 7.251155 5.585431 5.076414 26 C 9.126994 9.158029 2.511219 10.493981 10.524760 27 C 8.142692 7.608444 2.482822 9.441263 8.976481 28 C 10.326768 10.156544 3.780605 11.685641 11.535619 29 C 9.464221 8.777889 3.762844 10.746000 10.135752 30 C 10.483994 9.992008 4.273870 11.806154 11.364960 31 C 11.830763 11.211239 5.702409 13.138391 12.574334 32 H 2.737857 3.859111 4.307596 3.969875 4.826647 33 H 4.140045 4.492530 3.632655 5.471897 5.749116 34 H 2.893298 4.121998 4.799242 4.169387 5.116503 35 H 4.550602 3.846170 4.098477 5.568711 4.994150 36 H 3.347442 3.009945 5.347786 4.129443 3.849077 37 H 4.527763 4.636980 4.296851 5.489773 5.580046 38 H 4.022885 2.899617 4.939133 5.077605 4.220342 39 H 3.352806 1.084095 6.620285 3.867723 2.148173 40 H 2.152978 3.867071 8.657561 1.083442 3.411898 41 H 3.843479 2.165798 8.929874 3.401672 1.084156 42 H 3.715651 4.803207 7.103222 4.406057 5.371562 43 H 7.581587 8.340981 2.220599 8.923555 9.593702 44 H 5.798780 4.892106 7.953644 6.368368 5.533159 45 H 9.239598 9.540130 2.745861 10.611004 10.882752 46 H 7.393720 6.663182 2.671017 8.644928 8.016494 47 H 11.250670 11.179907 4.655729 12.619305 12.558659 48 H 9.812863 8.870200 4.630148 11.038708 10.193173 21 22 23 24 25 21 C 0.000000 22 C 6.876655 0.000000 23 C 5.078157 8.854899 0.000000 24 C 7.824631 2.538564 9.812302 0.000000 25 C 2.091044 7.662742 5.632840 7.948009 0.000000 26 C 8.829358 3.025448 11.106014 1.403795 9.023713 27 C 8.036986 3.778162 9.784903 1.403226 7.812351 28 C 9.876195 4.409443 12.213774 2.425971 9.857508 29 C 9.171792 4.960038 11.020418 2.426865 8.756876 30 C 10.036751 5.219097 12.180717 2.803780 9.740351 31 C 11.265963 6.624003 13.452548 4.232338 10.820614 32 H 4.950244 4.211220 4.844614 5.688423 6.038145 33 H 3.198089 3.824756 6.131997 4.665110 3.871319 34 H 2.646748 4.615200 5.107994 6.066498 4.137747 35 H 6.410838 4.871572 5.727238 4.901594 6.527968 36 H 6.153615 5.781598 4.315869 6.398562 6.582412 37 H 7.009727 4.634228 5.932767 5.355323 7.593264 38 H 3.677087 5.671032 5.124254 5.635913 3.138829 39 H 4.687604 7.285933 3.372894 7.435123 4.276376 40 H 5.058617 8.515413 2.162745 9.990331 6.336650 41 H 5.779221 9.439995 2.145544 9.850808 5.539143 42 H 1.081145 6.945184 5.176037 8.214249 3.150664 43 H 7.614910 1.080595 9.826306 2.948790 8.471262 44 H 3.136799 8.480336 6.223278 8.509525 1.081494 45 H 8.945741 2.727640 11.342254 2.165853 9.366044 46 H 7.472965 4.044679 8.889781 2.147375 7.148229 47 H 10.704978 5.068019 13.198543 3.408812 10.744972 48 H 9.528209 5.902219 11.180915 3.410001 8.893932 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810523 6.141342 8.078520 7.520928 8.394568 33 H 5.708433 5.023849 6.822074 6.258430 7.064901 34 H 7.066105 6.560801 8.293982 7.866666 8.653673 35 H 6.255880 4.668951 7.193461 5.858902 7.028320 36 H 7.707196 6.350262 8.764377 7.592809 8.719444 37 H 6.542144 5.514519 7.633483 6.769489 7.737420 38 H 6.934629 5.331913 7.797820 6.407302 7.572472 39 H 8.812566 7.055157 9.703356 8.132282 9.405409 40 H 11.149426 10.262845 12.389805 11.595025 12.599720 41 H 11.223661 9.517529 12.161539 10.599246 11.882333 42 H 9.151777 8.584073 10.278362 9.774566 10.567657 43 H 2.916965 4.325223 4.253996 5.325394 5.300532 44 H 9.582595 8.226245 10.304298 9.050398 10.063837 45 H 1.084866 3.405109 2.129843 3.875001 3.388637 46 H 3.393666 1.084032 3.872975 2.146667 3.397595 47 H 2.146508 3.873729 1.084727 3.410565 2.159932 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384856 3.251649 0.000000 34 H 10.017001 2.606216 1.778850 0.000000 35 H 8.269219 3.059451 4.266826 4.749619 0.000000 36 H 9.998123 2.496745 4.716835 4.526856 1.776020 37 H 9.044950 2.473782 4.854944 4.877592 1.774119 38 H 8.742552 4.034329 2.601245 3.460972 3.493050 39 H 10.556006 4.319703 4.530217 4.581103 3.546420 40 H 13.958632 4.494200 6.149634 4.650794 6.437652 41 H 13.028861 5.806663 6.602039 6.115936 5.556281 42 H 11.842664 4.914935 3.580122 2.546622 6.846550 43 H 6.634819 5.143025 4.667059 5.398020 5.927136 44 H 11.047617 6.969080 4.766398 5.189973 7.122487 45 H 4.580812 6.844868 5.865799 7.050615 6.737515 46 H 4.596481 5.573974 4.588338 6.089883 3.781680 47 H 2.676233 8.956402 7.684930 9.113093 8.222570 48 H 2.676185 8.049021 6.780494 8.413903 6.059007 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990477 4.822313 0.000000 39 H 3.172068 4.712609 2.411784 0.000000 40 H 4.930472 6.132242 6.056353 4.951074 0.000000 41 H 4.521865 6.288922 4.768175 2.498499 4.300607 42 H 6.420116 7.187028 4.508408 5.357713 4.702249 43 H 6.815465 5.592509 6.667482 8.347226 9.355086 44 H 7.266479 8.339000 3.662844 4.660618 7.154847 45 H 8.032724 6.783899 7.431842 9.306677 11.177754 46 H 5.499889 4.866794 4.470529 6.054704 9.518209 47 H 9.758770 8.563491 8.810082 10.753446 13.285544 48 H 7.825592 7.159690 6.524870 8.119494 11.945136 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485521 7.610376 0.000000 44 H 5.806659 4.167879 9.291125 0.000000 45 H 11.654224 9.146055 2.249346 10.006606 0.000000 46 H 8.509569 8.080388 4.798979 7.538984 4.298494 47 H 13.206984 11.060119 4.700281 11.197244 2.451450 48 H 10.551861 10.217475 6.348168 9.072889 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478871 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741440 0.0622860 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2518948209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2019 882. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000362 -0.000003192 -0.000002201 2 9 0.000000428 -0.000002303 -0.000000775 3 9 -0.000000142 0.000001405 -0.000000183 4 8 -0.000000297 0.000001485 0.000000602 5 7 -0.000000189 -0.000001497 0.000002679 6 7 0.000000296 -0.000000154 -0.000001454 7 7 -0.000000201 0.000000312 0.000003777 8 7 -0.000000250 -0.000001012 0.000005049 9 7 -0.000000289 0.000002427 -0.000000021 10 6 0.000000170 0.000000177 0.000000017 11 6 0.000000171 -0.000000292 -0.000001579 12 6 0.000000178 -0.000001281 0.000001239 13 6 -0.000000064 0.000000452 -0.000000024 14 6 -0.000000029 0.000001113 -0.000002889 15 6 0.000000094 -0.000001052 -0.000001406 16 6 0.000000005 -0.000000812 -0.000000407 17 6 -0.000000219 0.000001963 0.000000373 18 6 -0.000000112 -0.000001306 -0.000001742 19 6 0.000000199 -0.000000473 -0.000000387 20 6 -0.000000377 0.000002321 0.000000329 21 6 0.000000462 -0.000001466 0.000003935 22 6 0.000000456 -0.000002718 -0.000001698 23 6 -0.000000137 0.000001200 -0.000000382 24 6 0.000000186 -0.000000393 -0.000001209 25 6 -0.000000195 0.000000283 0.000005388 26 6 0.000000265 -0.000001376 -0.000001225 27 6 -0.000000214 0.000001086 -0.000000524 28 6 0.000000174 -0.000000641 -0.000000968 29 6 -0.000000209 0.000002016 -0.000000547 30 6 -0.000000217 0.000001014 -0.000000474 31 6 -0.000000081 0.000001796 -0.000000249 32 1 0.000000174 -0.000001374 -0.000002143 33 1 0.000000085 -0.000001464 0.000001507 34 1 0.000000238 -0.000002613 0.000000895 35 1 -0.000000161 0.000002066 -0.000002428 36 1 -0.000000100 0.000001580 -0.000002924 37 1 0.000000059 0.000000719 -0.000004079 38 1 -0.000000122 0.000001541 0.000001846 39 1 -0.000000410 0.000002903 0.000000674 40 1 0.000000134 -0.000001437 -0.000000892 41 1 -0.000000425 0.000003578 0.000000543 42 1 0.000000172 -0.000003130 0.000003402 43 1 0.000000629 -0.000003826 -0.000002002 44 1 -0.000000365 0.000001170 0.000006061 45 1 0.000000234 -0.000002688 -0.000001631 46 1 -0.000000222 0.000001975 -0.000000657 47 1 0.000000218 -0.000001337 -0.000001112 48 1 -0.000000363 0.000003255 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006061 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000064 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 32 DE= -4.05D-11 DEPred=-2.07D-11 R= 1.95D+00 Trust test= 1.95D+00 RLast= 7.73D-05 DXMaxT set to 5.30D-02 ITU= 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00049 0.00200 0.00304 0.00349 0.00509 Eigenvalues --- 0.00553 0.00984 0.01307 0.01345 0.01491 Eigenvalues --- 0.01740 0.01799 0.01888 0.02008 0.02062 Eigenvalues --- 0.02118 0.02129 0.02139 0.02158 0.02169 Eigenvalues --- 0.02173 0.02185 0.02203 0.02208 0.02228 Eigenvalues --- 0.02235 0.02261 0.02267 0.02280 0.02440 Eigenvalues --- 0.02459 0.02505 0.02945 0.03843 0.04149 Eigenvalues --- 0.04589 0.04878 0.05012 0.05267 0.05479 Eigenvalues --- 0.05588 0.05684 0.05754 0.05851 0.06362 Eigenvalues --- 0.06719 0.07883 0.08923 0.09294 0.12400 Eigenvalues --- 0.14229 0.15075 0.15535 0.15918 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16011 Eigenvalues --- 0.16073 0.16096 0.16242 0.16501 0.16872 Eigenvalues --- 0.17763 0.18649 0.19474 0.21163 0.22043 Eigenvalues --- 0.22524 0.22641 0.23305 0.23486 0.24021 Eigenvalues --- 0.24137 0.24445 0.24686 0.24795 0.24974 Eigenvalues --- 0.25037 0.25530 0.25835 0.26137 0.26371 Eigenvalues --- 0.27439 0.28227 0.29232 0.30525 0.31641 Eigenvalues --- 0.31710 0.32754 0.33511 0.34340 0.34442 Eigenvalues --- 0.34509 0.34539 0.34640 0.34820 0.35148 Eigenvalues --- 0.35385 0.35401 0.35425 0.35474 0.35497 Eigenvalues --- 0.35546 0.35616 0.35870 0.36026 0.36404 Eigenvalues --- 0.37493 0.40944 0.41104 0.41758 0.42188 Eigenvalues --- 0.42793 0.43238 0.44469 0.45374 0.45830 Eigenvalues --- 0.46489 0.46912 0.46970 0.47534 0.47591 Eigenvalues --- 0.47784 0.48256 0.49897 0.51041 0.51722 Eigenvalues --- 0.52969 0.53514 0.55233 0.56653 0.60862 Eigenvalues --- 0.63961 0.65209 1.25686 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.17130064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55783 0.44217 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 -0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 -0.00000 0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 -0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06541 -0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 -0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 0.00000 0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 -0.00000 0.00000 0.00000 1.86956 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 -0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 0.00000 0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85445 0.00000 -0.00000 0.00000 0.00000 1.85446 A18 1.92019 -0.00000 -0.00000 0.00000 -0.00000 1.92019 A19 1.89867 -0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 -0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90527 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 0.00000 -0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 -0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 -0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 0.00000 0.00000 -0.00000 0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 0.00000 -0.00000 2.09188 A45 1.99993 0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 0.00000 -0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 -0.00000 0.00000 0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 0.00000 2.12541 A64 2.08616 0.00000 -0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 0.00000 0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 -0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09842 0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 0.00000 -0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 -0.00000 0.00000 -0.00000 3.14155 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 -0.00000 0.00711 D2 3.12094 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14048 0.00000 -0.00000 -0.00000 -0.00000 3.14048 D5 -2.80482 0.00000 -0.00000 0.00001 0.00001 -2.80482 D6 -0.72556 0.00000 -0.00000 0.00001 0.00001 -0.72556 D7 1.39687 0.00000 -0.00000 0.00001 0.00001 1.39687 D8 3.11395 0.00000 -0.00000 0.00001 0.00001 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10596 -0.00000 0.00000 0.00000 0.00000 1.10596 D12 -3.11946 0.00000 0.00000 0.00000 0.00000 -3.11946 D13 2.12776 0.00000 0.00000 0.00001 0.00001 2.12777 D14 -2.06825 0.00000 0.00000 0.00001 0.00001 -2.06824 D15 -0.01049 0.00000 0.00000 0.00001 0.00001 -0.01048 D16 -0.00372 0.00000 -0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11542 0.00000 0.00000 -0.00001 -0.00001 -3.11542 D19 0.03301 -0.00000 0.00000 -0.00001 -0.00001 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13712 -0.00000 0.00000 -0.00000 0.00000 -3.13712 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 -0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14124 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 -0.00000 0.00000 0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92454 -0.00000 0.00000 -0.00000 0.00000 -0.92454 D31 1.24659 -0.00000 0.00000 -0.00000 0.00000 1.24659 D32 -2.98885 0.00000 0.00000 -0.00000 0.00000 -2.98885 D33 -2.99464 -0.00000 0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00000 -0.00000 -0.82351 D35 1.22423 -0.00000 0.00000 -0.00000 -0.00000 1.22423 D36 1.17166 0.00000 0.00000 0.00000 0.00000 1.17167 D37 -2.94039 0.00000 0.00000 0.00000 0.00000 -2.94039 D38 -0.89265 0.00000 0.00000 0.00000 0.00000 -0.89265 D39 1.15748 -0.00000 0.00000 -0.00000 -0.00000 1.15748 D40 -0.92715 0.00000 0.00000 -0.00000 -0.00000 -0.92715 D41 -3.02718 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07502 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97650 0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96847 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05310 -0.00000 0.00000 -0.00001 -0.00000 -3.05311 D47 1.13005 -0.00000 0.00000 -0.00001 -0.00000 1.13004 D48 -3.09942 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 0.00000 0.00000 -0.00000 0.00000 2.15723 D54 1.12785 0.00000 0.00000 0.00000 0.00000 1.12785 D55 -0.97541 0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 0.00000 0.00000 0.00000 0.00000 -3.06325 D57 -1.07253 0.00000 -0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 0.00000 1.06210 D62 -1.02574 -0.00000 -0.00000 0.00000 0.00000 -1.02574 D63 1.92716 0.00000 0.00001 -0.00000 0.00000 1.92717 D64 -1.24576 0.00000 0.00001 -0.00000 0.00000 -1.24576 D65 -2.17268 0.00000 0.00001 -0.00000 0.00000 -2.17268 D66 0.93758 -0.00000 0.00001 -0.00000 0.00000 0.93758 D67 -0.11054 0.00000 0.00001 -0.00000 0.00000 -0.11053 D68 2.99972 -0.00000 0.00001 -0.00000 0.00000 2.99972 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14121 D74 0.00792 0.00000 -0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D87 -3.14053 0.00000 -0.00000 0.00000 -0.00000 -3.14053 D88 -0.00185 -0.00000 -0.00000 0.00000 0.00000 -0.00185 D89 -3.12059 0.00000 0.00001 0.00000 0.00001 -3.12057 D90 0.02132 0.00000 0.00001 0.00000 0.00002 0.02134 D91 0.01988 0.00000 0.00002 0.00000 0.00002 0.01990 D92 -3.12139 0.00000 0.00002 0.00000 0.00002 -3.12138 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14086 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 -0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D105 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13989 0.00000 -0.00000 -0.00000 -0.00000 3.13989 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 -0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 0.00000 -0.00000 -0.00032 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 0.000012 0.000004 NO Predicted change in Energy=-1.124349D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713768 2.562421 2 9 0 -3.569246 -1.143975 1.731341 3 9 0 -7.010168 -1.112394 -1.439009 4 8 0 -0.873667 0.291294 -1.258008 5 7 0 -2.131482 2.040654 0.731715 6 7 0 1.550476 -1.017441 0.229465 7 7 0 -1.824213 2.743516 -0.380933 8 7 0 -3.485774 3.761305 0.752672 9 7 0 8.661957 0.927501 -1.671018 10 6 0 -1.561457 -0.209428 -0.138599 11 6 0 -0.886582 -1.561863 0.255926 12 6 0 -1.438708 0.801551 1.026247 13 6 0 -3.038260 -0.457407 -0.476345 14 6 0 -0.805185 -2.513023 -0.941199 15 6 0 0.478586 -1.382886 0.865898 16 6 0 -3.968995 -0.908067 0.461423 17 6 0 -3.519365 -0.241651 -1.770112 18 6 0 2.652348 -0.968148 1.054874 19 6 0 -5.304109 -1.135617 0.170100 20 6 0 -4.850929 -0.455898 -2.113849 21 6 0 -3.122987 2.659211 1.391477 22 6 0 2.404349 -1.315399 2.360715 23 6 0 -5.722296 -0.899860 -1.131300 24 6 0 3.949172 -0.565486 0.491099 25 6 0 -2.666673 3.762964 -0.324907 26 6 0 5.113449 -0.519625 1.274039 27 6 0 4.035011 -0.215493 -0.865064 28 6 0 6.325588 -0.136931 0.724167 29 6 0 5.242199 0.168817 -1.426855 30 6 0 6.397488 0.210509 -0.633518 31 6 0 7.645536 0.605669 -1.205358 32 1 0 -1.526737 -2.011917 1.020645 33 1 0 -0.380804 1.026758 1.183432 34 1 0 -1.859967 0.400820 1.948014 35 1 0 -0.152245 -2.099633 -1.711261 36 1 0 -1.796751 -2.677375 -1.370588 37 1 0 -0.403606 -3.479037 -0.624264 38 1 0 -1.072809 1.246484 -1.314432 39 1 0 -2.815690 0.097165 -2.521982 40 1 0 -5.988978 -1.484034 0.933909 41 1 0 -5.210749 -0.284909 -3.122157 42 1 0 -3.536317 2.282121 2.316591 43 1 0 3.087456 -1.360507 3.196787 44 1 0 -2.681071 4.529542 -1.087651 45 1 0 5.079850 -0.785814 2.325204 46 1 0 3.137113 -0.249273 -1.471498 47 1 0 7.218655 -0.105647 1.339053 48 1 0 5.296541 0.437441 -2.476533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436826 0.000000 3 F 8.753216 4.678896 0.000000 4 O 4.610595 4.273447 6.297599 0.000000 5 N 5.075389 3.634320 6.201236 2.932807 0.000000 6 N 2.562361 5.336965 8.722239 3.130788 4.812589 7 N 5.930071 4.755989 6.548412 2.772398 1.351449 8 N 7.155929 5.002653 6.401388 4.786117 2.189792 9 N 9.352614 12.863490 15.806027 9.565744 11.113530 10 C 3.861214 2.898494 5.674052 1.406006 2.478960 11 C 2.833156 3.090010 6.369705 2.392980 3.841129 12 C 3.672097 2.970088 6.386067 2.407790 1.449849 13 C 5.017559 2.372172 4.139056 2.420127 2.919240 14 C 3.916360 4.081274 6.380548 2.822986 5.029282 15 C 1.749924 4.146205 7.840102 3.023647 4.307097 16 C 5.229509 1.352089 3.591953 3.738444 3.484891 17 C 6.259351 3.616193 3.612967 2.746998 3.659819 18 C 2.537978 6.260731 9.980204 4.400954 5.660596 19 C 6.536786 2.333944 2.345295 4.868714 4.524342 20 C 7.405305 4.111162 2.355570 4.136348 4.661051 21 C 5.958759 3.844331 6.111206 4.205501 1.342007 22 C 1.711965 6.009104 10.154421 5.140234 5.872861 23 C 7.497859 3.590255 1.341071 4.994407 5.001139 24 C 3.979086 7.641953 11.141434 5.201271 6.619985 25 C 7.072209 5.396374 6.623918 4.017218 2.090271 26 C 4.702262 8.717117 12.437608 6.550909 7.703127 27 C 4.977248 8.088765 11.096389 4.950390 6.757628 28 C 6.077374 9.996813 13.545230 7.479416 8.732924 29 C 6.294725 9.451941 12.319178 6.119422 7.907867 30 C 6.767011 10.332616 13.496819 7.298370 8.829304 31 C 8.191564 11.724197 14.757913 8.525164 10.069832 32 H 2.767125 2.330290 6.076764 3.305078 4.107618 33 H 3.270250 3.895953 7.443227 2.597008 2.072897 34 H 3.416062 2.314082 6.347150 3.356093 2.059650 35 H 4.385233 4.943752 6.933965 2.538192 5.198796 36 H 4.784497 3.887804 5.443672 3.110909 5.176053 37 H 3.821745 4.585048 7.064806 3.852010 5.940641 38 H 5.207851 4.606867 6.389996 0.977358 2.436845 39 H 6.469659 4.494333 4.497723 2.325246 3.851212 40 H 6.938357 2.570339 2.609921 5.841464 5.229205 41 H 8.360992 5.195092 2.599159 4.755770 5.453665 42 H 5.866358 3.475880 6.139618 4.881686 2.131596 43 H 2.446066 6.819538 11.113693 6.185801 6.699387 44 H 8.005341 6.397216 7.120111 4.610692 3.131566 45 H 4.432917 8.676855 12.666669 7.031638 7.907682 46 H 4.909961 7.485580 10.183975 4.052671 6.152723 47 H 6.775318 10.844852 14.532397 8.508111 9.612519 48 H 7.118628 9.940285 12.447230 6.291075 8.248555 6 7 8 9 10 6 N 0.000000 7 N 5.089785 0.000000 8 N 6.962325 2.254271 0.000000 9 N 7.613658 10.720167 12.707166 0.000000 10 C 3.236122 2.974499 4.501565 10.399957 0.000000 11 C 2.497268 4.452081 5.944634 10.054085 1.562109 12 C 3.588706 2.428991 3.609081 10.455358 1.547260 13 C 4.676356 3.424751 4.416819 11.842309 1.535094 14 C 3.025948 5.383634 7.030075 10.099337 2.553951 15 C 1.299056 4.887194 6.495512 8.873634 2.558866 16 C 5.525426 4.317836 4.703335 12.940539 2.577666 17 C 5.504857 3.703320 4.731726 12.237701 2.548779 18 C 1.377625 5.989790 7.754714 6.865811 4.444793 19 C 6.855861 5.240322 5.256004 14.237175 3.867888 20 C 6.839915 4.732891 5.278768 13.590731 3.844865 21 C 6.058820 2.198945 1.324499 12.298886 3.606744 22 C 2.315191 6.470870 7.940546 7.774517 4.816364 23 C 7.399914 5.388162 5.502531 14.509902 4.332982 24 C 2.454884 6.711326 8.606274 5.395749 5.557907 25 C 6.398746 1.323689 1.353553 11.755412 4.127483 26 C 3.746162 7.843352 9.620022 4.833161 6.829798 27 C 2.830906 6.581841 8.659919 4.833696 5.643425 28 C 4.880750 8.714211 10.557456 3.511203 7.934425 29 C 4.216565 7.593234 9.686786 3.511404 6.934869 30 C 5.074063 8.606758 10.592853 2.591969 7.985368 31 C 6.468613 9.743009 11.734478 1.163411 9.304358 32 H 3.329294 4.966594 6.102436 10.940508 2.143366 33 H 2.969621 2.734579 4.159824 9.483104 2.160987 34 H 4.073819 3.303558 3.919815 11.139374 2.194417 35 H 2.799432 5.293518 7.178717 9.319620 2.834081 36 H 4.064417 5.510556 6.986962 11.066615 2.768379 37 H 3.256800 6.387292 7.988633 10.133987 3.502403 38 H 3.793494 1.917586 4.052116 9.746516 1.934177 39 H 5.279793 3.545460 4.959667 11.539063 2.710648 40 H 7.586655 6.078343 5.814849 15.074848 4.730522 41 H 7.581830 5.306062 5.861885 14.000990 4.714303 42 H 6.412384 3.228129 2.153226 12.904801 4.016945 43 H 3.359316 7.332638 8.684124 7.746326 5.836281 44 H 7.099987 2.103223 2.150471 11.915507 4.961056 45 H 4.111235 8.212517 9.824412 5.633536 7.107004 46 H 2.449647 5.895835 8.055700 5.652301 4.884134 47 H 5.847290 9.635847 11.396576 3.494430 8.904190 48 H 4.844802 7.772687 9.929999 3.495002 7.274374 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530084 0.000000 14 C 1.531156 3.906225 3.070549 0.000000 15 C 1.505916 2.910926 3.876382 2.488147 0.000000 16 C 3.157681 3.105507 1.395983 3.814830 4.491106 17 C 3.574819 3.638273 1.397085 3.634969 4.922863 18 C 3.676254 4.457509 5.915109 4.280827 2.221027 19 C 4.438873 4.407599 2.451923 4.834516 5.829651 20 C 4.749215 4.804647 2.442783 4.687741 6.175915 21 C 4.910035 2.533987 3.634453 6.129077 5.439312 22 C 3.914219 4.585997 6.197343 4.757946 2.438770 23 C 5.074128 5.089100 2.797995 5.178457 6.532461 24 C 4.942933 5.584301 7.054916 5.333694 3.585189 25 C 5.644455 3.479006 4.239404 6.575179 6.147393 26 C 6.174397 6.688622 8.337750 6.626548 4.732204 27 C 5.224118 5.879884 7.088074 5.358353 4.123978 28 C 7.366483 7.826640 9.445930 7.698518 5.979960 29 C 6.587030 7.145109 8.358327 6.633173 5.509674 30 C 7.549177 8.031818 9.460664 7.706542 6.310352 31 C 8.923597 9.356384 10.761278 9.011699 7.720727 32 H 1.094141 2.814850 2.634802 2.149553 2.107356 33 H 2.795896 1.092971 3.466941 4.150206 2.577938 34 H 2.768170 1.089816 2.828859 4.236815 3.133913 35 H 2.167550 4.191158 3.542740 1.090972 2.748349 36 H 2.172171 4.239804 2.696159 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787456 3.751567 39 H 3.767042 3.870681 2.131131 3.654325 4.951821 40 H 5.147831 5.092877 3.427757 5.607723 6.468713 41 H 5.633869 5.711213 3.427796 5.397228 7.034108 42 H 5.103298 2.873507 3.943801 6.408251 5.626387 43 H 4.947948 5.465519 7.199437 5.796885 3.498535 44 H 6.490809 4.462057 5.036958 7.289591 6.982592 45 H 6.362584 6.833638 8.594198 6.948833 4.863918 46 H 4.571324 5.317997 6.258505 4.576843 3.717023 47 H 8.305937 8.710383 10.422270 8.681994 6.876317 48 H 7.049437 7.600369 8.618029 6.949356 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648156 6.826301 0.000000 19 C 1.385344 2.783685 8.007251 0.000000 20 C 2.759400 1.391805 8.161027 2.425656 0.000000 21 C 3.782354 4.309032 6.828289 4.544202 4.997699 22 C 6.662788 7.301168 1.373794 8.015700 8.567353 23 C 2.368734 2.386258 8.655558 1.387120 1.386285 24 C 7.925629 7.810056 1.470282 9.276383 9.178210 25 C 4.912523 4.341963 7.251151 5.585445 5.076424 26 C 9.126994 9.158034 2.511219 10.493981 10.524765 27 C 8.142686 7.608443 2.482822 9.441258 8.976480 28 C 10.326767 10.156549 3.780606 11.685641 11.535623 29 C 9.464215 8.777888 3.762844 10.745995 10.135752 30 C 10.483991 9.992010 4.273870 11.806151 11.364962 31 C 11.830760 11.211241 5.702409 13.138389 12.574336 32 H 2.737852 3.859110 4.307596 3.969869 4.826645 33 H 4.140043 4.492532 3.632656 5.471895 5.749117 34 H 2.893292 4.121994 4.799246 4.169380 5.116498 35 H 4.550601 3.846174 4.098476 5.568711 4.994154 36 H 3.347441 3.009945 5.347785 4.129442 3.849078 37 H 4.527759 4.636980 4.296850 5.489769 5.580046 38 H 4.022890 2.899625 4.939130 5.077611 4.220350 39 H 3.352806 1.084095 6.620289 3.867723 2.148173 40 H 2.152978 3.867071 8.657557 1.083442 3.411898 41 H 3.843479 2.165798 8.929877 3.401673 1.084156 42 H 3.715664 4.803213 7.103221 4.406069 5.371568 43 H 7.581584 8.340984 2.220599 8.923551 9.593703 44 H 5.798791 4.892114 7.953639 6.368382 5.533171 45 H 9.239601 9.540138 2.745861 10.611005 10.882758 46 H 7.393711 6.663177 2.671016 8.644921 8.016491 47 H 11.250672 11.179914 4.655730 12.619306 12.558665 48 H 9.812855 8.870197 4.630148 11.038702 10.193171 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078169 8.854898 0.000000 24 C 7.824626 2.538564 9.812302 0.000000 25 C 2.091044 7.662741 5.632853 7.948003 0.000000 26 C 8.829364 3.025449 11.106016 1.403795 9.023718 27 C 8.036967 3.778161 9.784901 1.403225 7.812328 28 C 9.876198 4.409443 12.213776 2.425971 9.857510 29 C 9.171772 4.960038 11.020416 2.426864 8.756851 30 C 10.036742 5.219097 12.180717 2.803780 9.740338 31 C 11.265952 6.624003 13.452548 4.232338 10.820599 32 H 4.950249 4.211220 4.844610 5.688423 6.038147 33 H 3.198085 3.824759 6.131996 4.665111 3.871318 34 H 2.646749 4.615206 5.107987 6.066501 4.137748 35 H 6.410841 4.871570 5.727240 4.901593 6.527968 36 H 6.153621 5.781596 4.315868 6.398561 6.582415 37 H 7.009731 4.634225 5.932765 5.355323 7.593264 38 H 3.677088 5.671030 5.124261 5.635909 3.138827 39 H 4.687608 7.285937 3.372894 7.435127 4.276380 40 H 5.058632 8.515408 2.162745 9.990327 6.336665 41 H 5.779229 9.439996 2.145544 9.850812 5.539153 42 H 1.081145 6.945186 5.176047 8.214245 3.150664 43 H 7.614912 1.080595 9.826305 2.948789 8.471262 44 H 3.136799 8.480334 6.223292 8.509517 1.081494 45 H 8.945758 2.727641 11.342257 2.165853 9.366061 46 H 7.472935 4.044678 8.889776 2.147375 7.148192 47 H 10.704987 5.068020 13.198546 3.408812 10.744981 48 H 9.528180 5.902219 11.180912 3.410001 8.893895 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141343 8.078520 7.520928 8.394568 33 H 5.708444 5.023838 6.822082 6.258421 7.064900 34 H 7.066116 6.560794 8.293991 7.866659 8.653674 35 H 6.255875 4.668956 7.193457 5.858906 7.028320 36 H 7.707192 6.350266 8.764374 7.592812 8.719444 37 H 6.542137 5.514528 7.633478 6.769497 7.737422 38 H 6.934632 5.331898 7.797821 6.407288 7.572465 39 H 8.812573 7.055157 9.703363 8.132282 9.405413 40 H 11.149424 10.262839 12.389803 11.595019 12.599716 41 H 11.223667 9.517530 12.161545 10.599247 11.882337 42 H 9.151784 8.584056 10.278365 9.774548 10.567648 43 H 2.916966 4.325223 4.253997 5.325394 5.300532 44 H 9.582600 8.226218 10.304299 9.050370 10.063822 45 H 1.084866 3.405109 2.129843 3.875001 3.388637 46 H 3.393666 1.084032 3.872975 2.146667 3.397595 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384854 3.251647 0.000000 34 H 10.017001 2.606215 1.778850 0.000000 35 H 8.269219 3.059450 4.266827 4.749618 0.000000 36 H 9.998124 2.496746 4.716835 4.526854 1.776020 37 H 9.044953 2.473781 4.854943 4.877591 1.774119 38 H 8.742545 4.034329 2.601245 3.460971 3.493051 39 H 10.556009 4.319703 4.530221 4.581100 3.546424 40 H 13.958629 4.494194 6.149631 4.650787 6.437650 41 H 13.028865 5.806661 6.602040 6.115930 5.556286 42 H 11.842654 4.914941 3.580118 2.546624 6.846554 43 H 6.634819 5.143025 4.667062 5.398027 5.927134 44 H 11.047600 6.969081 4.766397 5.189973 7.122486 45 H 4.580812 6.844867 5.865817 7.050634 6.737506 46 H 4.596481 5.573974 4.588317 6.089868 3.781692 47 H 2.676233 8.956402 7.684942 9.113107 8.222564 48 H 2.676185 8.049021 6.780478 8.413891 6.059014 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990478 4.822313 0.000000 39 H 3.172068 4.712611 2.411792 0.000000 40 H 4.930470 6.132237 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768184 2.498499 4.300607 42 H 6.420123 7.187033 4.508408 5.357716 4.702264 43 H 6.815463 5.592505 6.667482 8.347231 9.355081 44 H 7.266480 8.339000 3.662842 4.660622 7.154863 45 H 8.032716 6.783885 7.431851 9.306687 11.177754 46 H 5.499898 4.866812 4.470504 6.054701 9.518201 47 H 9.758765 8.563482 8.810086 10.753455 13.285544 48 H 7.825599 7.159704 6.524849 8.119492 11.945130 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485523 7.610378 0.000000 44 H 5.806671 4.167878 9.291125 0.000000 45 H 11.654231 9.146072 2.249347 10.006623 0.000000 46 H 8.509568 8.080361 4.798978 7.538944 4.298494 47 H 13.206991 11.060128 4.700282 11.197252 2.451450 48 H 10.551861 10.217449 6.348168 9.072848 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478871 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741436 0.0622860 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2518361403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1275 577. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2913 1151. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000434 -0.000003157 -0.000002243 2 9 0.000000236 -0.000002327 -0.000000736 3 9 -0.000000125 0.000001441 -0.000000196 4 8 -0.000000381 0.000001322 0.000000584 5 7 -0.000000127 -0.000001092 0.000003025 6 7 0.000000244 -0.000000244 -0.000001453 7 7 -0.000000164 0.000000418 0.000003753 8 7 0.000000067 -0.000001064 0.000005333 9 7 -0.000000295 0.000002399 -0.000000022 10 6 0.000000088 0.000000131 0.000000103 11 6 0.000000148 -0.000000366 -0.000001703 12 6 0.000000177 -0.000001262 0.000001328 13 6 -0.000000011 0.000000453 -0.000000187 14 6 0.000000003 0.000001101 -0.000002869 15 6 0.000000047 -0.000001166 -0.000001425 16 6 -0.000000025 -0.000000795 -0.000000404 17 6 -0.000000139 0.000001995 0.000000444 18 6 0.000000029 -0.000001247 -0.000001530 19 6 0.000000233 -0.000000459 -0.000000389 20 6 -0.000000363 0.000002335 0.000000275 21 6 0.000000094 -0.000001843 0.000003760 22 6 0.000000474 -0.000002733 -0.000001767 23 6 -0.000000167 0.000001109 -0.000000273 24 6 0.000000185 -0.000000399 -0.000001155 25 6 -0.000000311 0.000000253 0.000005070 26 6 0.000000207 -0.000001370 -0.000001254 27 6 -0.000000134 0.000001185 -0.000000706 28 6 0.000000141 -0.000000610 -0.000001035 29 6 -0.000000167 0.000001967 -0.000000421 30 6 -0.000000154 0.000001023 -0.000000589 31 6 -0.000000212 0.000001795 -0.000000178 32 1 0.000000267 -0.000001342 -0.000002155 33 1 0.000000131 -0.000001495 0.000001460 34 1 0.000000271 -0.000002491 0.000000850 35 1 -0.000000153 0.000002076 -0.000002435 36 1 -0.000000086 0.000001586 -0.000002901 37 1 0.000000061 0.000000718 -0.000004094 38 1 -0.000000268 0.000001537 0.000001812 39 1 -0.000000333 0.000002979 0.000000634 40 1 0.000000157 -0.000001437 -0.000000879 41 1 -0.000000434 0.000003581 0.000000519 42 1 0.000000224 -0.000003047 0.000003392 43 1 0.000000602 -0.000003822 -0.000002005 44 1 -0.000000350 0.000001197 0.000006070 45 1 0.000000267 -0.000002673 -0.000001577 46 1 -0.000000215 0.000001935 -0.000000647 47 1 0.000000206 -0.000001339 -0.000001080 48 1 -0.000000376 0.000003242 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000052 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 33 DE= 5.00D-11 DEPred=-1.12D-11 R=-4.45D+00 Trust test=-4.45D+00 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00040 0.00199 0.00325 0.00363 0.00512 Eigenvalues --- 0.00546 0.00985 0.01306 0.01345 0.01492 Eigenvalues --- 0.01755 0.01800 0.01887 0.02008 0.02062 Eigenvalues --- 0.02117 0.02129 0.02140 0.02158 0.02169 Eigenvalues --- 0.02173 0.02185 0.02203 0.02208 0.02228 Eigenvalues --- 0.02235 0.02261 0.02267 0.02280 0.02439 Eigenvalues --- 0.02460 0.02505 0.02944 0.03846 0.04170 Eigenvalues --- 0.04610 0.04879 0.05027 0.05280 0.05487 Eigenvalues --- 0.05587 0.05683 0.05756 0.05844 0.06378 Eigenvalues --- 0.06727 0.07887 0.08920 0.09293 0.12400 Eigenvalues --- 0.14052 0.15017 0.15533 0.15915 0.15991 Eigenvalues --- 0.16000 0.16004 0.16005 0.16006 0.16010 Eigenvalues --- 0.16072 0.16097 0.16241 0.16491 0.16896 Eigenvalues --- 0.17768 0.18638 0.19468 0.20989 0.22029 Eigenvalues --- 0.22512 0.22627 0.23336 0.23500 0.24020 Eigenvalues --- 0.24150 0.24493 0.24670 0.24791 0.24972 Eigenvalues --- 0.25039 0.25533 0.25872 0.26166 0.26351 Eigenvalues --- 0.27433 0.28229 0.29236 0.30510 0.31655 Eigenvalues --- 0.31705 0.32762 0.33465 0.34347 0.34443 Eigenvalues --- 0.34511 0.34539 0.34637 0.34822 0.35157 Eigenvalues --- 0.35382 0.35401 0.35431 0.35474 0.35499 Eigenvalues --- 0.35546 0.35616 0.35872 0.36027 0.36401 Eigenvalues --- 0.37543 0.40957 0.41074 0.41735 0.42189 Eigenvalues --- 0.42811 0.43259 0.44459 0.45376 0.45831 Eigenvalues --- 0.46478 0.46926 0.47005 0.47534 0.47589 Eigenvalues --- 0.47787 0.48273 0.49945 0.51002 0.51732 Eigenvalues --- 0.52993 0.53492 0.55243 0.56638 0.60864 Eigenvalues --- 0.63923 0.65251 1.25669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.95274575D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84296 0.15704 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53602 R10 2.45486 0.00000 -0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 -0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 -0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86956 -0.00000 -0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 -0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 -0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 0.00000 -0.00000 0.00000 0.00000 1.85446 A18 1.92019 -0.00000 0.00000 -0.00000 -0.00000 1.92019 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 -0.00000 0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 -0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 -0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 0.00000 0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 -0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 -0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 -0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 -0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 -0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 -0.00000 0.00000 0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 -0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 -0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 -0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 -0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 -0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D5 -2.80482 0.00000 -0.00000 0.00000 -0.00000 -2.80482 D6 -0.72556 -0.00000 -0.00000 0.00000 -0.00000 -0.72556 D7 1.39687 -0.00000 -0.00000 0.00000 -0.00000 1.39687 D8 3.11396 0.00000 -0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 -0.00000 -0.98121 D11 1.10596 0.00000 -0.00000 0.00000 0.00000 1.10597 D12 -3.11946 -0.00000 -0.00000 0.00000 -0.00000 -3.11946 D13 2.12777 0.00000 -0.00000 0.00001 0.00000 2.12777 D14 -2.06824 0.00000 -0.00000 0.00001 0.00000 -2.06824 D15 -0.01048 0.00000 -0.00000 0.00001 0.00000 -0.01047 D16 -0.00372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11542 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 -0.00000 -0.00000 0.03300 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13712 0.00000 -0.00000 0.00000 0.00000 -3.13712 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 -0.00000 0.00000 0.00000 -0.92454 D31 1.24659 0.00000 -0.00000 0.00000 0.00000 1.24659 D32 -2.98885 0.00000 -0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 0.00000 0.00000 -2.99464 D34 -0.82351 -0.00000 0.00000 0.00000 0.00000 -0.82351 D35 1.22423 -0.00000 0.00000 0.00000 0.00000 1.22423 D36 1.17167 -0.00000 -0.00000 -0.00000 -0.00000 1.17167 D37 -2.94039 -0.00000 -0.00000 -0.00000 -0.00000 -2.94039 D38 -0.89265 -0.00000 -0.00000 -0.00000 -0.00000 -0.89265 D39 1.15748 -0.00000 0.00000 -0.00000 -0.00000 1.15748 D40 -0.92715 -0.00000 0.00000 -0.00000 -0.00000 -0.92715 D41 -3.02719 -0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 0.00000 -0.00000 -0.00000 -0.00000 2.15723 D54 1.12785 -0.00000 -0.00000 0.00000 0.00000 1.12785 D55 -0.97541 -0.00000 -0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 -0.00000 0.00000 0.00000 -3.06325 D57 -1.07253 0.00000 -0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 -0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 -0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 -0.00000 0.00000 0.00000 -1.02574 D63 1.92717 -0.00000 -0.00000 -0.00000 -0.00000 1.92717 D64 -1.24576 0.00000 -0.00000 0.00000 -0.00000 -1.24576 D65 -2.17268 -0.00000 -0.00000 -0.00000 -0.00000 -2.17268 D66 0.93758 -0.00000 -0.00000 -0.00000 -0.00000 0.93758 D67 -0.11053 -0.00000 -0.00000 -0.00000 -0.00000 -0.11053 D68 2.99972 -0.00000 -0.00000 -0.00000 -0.00000 2.99972 D69 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 0.00000 0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 -0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 D86 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D87 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12058 D90 0.02134 -0.00000 -0.00000 -0.00000 -0.00000 0.02133 D91 0.01990 -0.00000 -0.00000 -0.00000 -0.00000 0.01989 D92 -3.12138 -0.00000 -0.00000 -0.00000 -0.00000 -3.12138 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D102 0.00198 -0.00000 -0.00000 -0.00000 -0.00000 0.00198 D103 0.00026 -0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13989 -0.00000 0.00000 -0.00000 0.00000 3.13989 D112 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 -0.00000 -0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.601039D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713768 2.562422 2 9 0 -3.569250 -1.143978 1.731341 3 9 0 -7.010168 -1.112392 -1.439014 4 8 0 -0.873669 0.291290 -1.258007 5 7 0 -2.131481 2.040653 0.731716 6 7 0 1.550476 -1.017443 0.229464 7 7 0 -1.824211 2.743515 -0.380931 8 7 0 -3.485766 3.761310 0.752678 9 7 0 8.661955 0.927502 -1.671019 10 6 0 -1.561458 -0.209431 -0.138598 11 6 0 -0.886582 -1.561865 0.255927 12 6 0 -1.438708 0.801549 1.026248 13 6 0 -3.038261 -0.457409 -0.476344 14 6 0 -0.805185 -2.513025 -0.941198 15 6 0 0.478586 -1.382888 0.865898 16 6 0 -3.968997 -0.908069 0.461423 17 6 0 -3.519364 -0.241651 -1.770112 18 6 0 2.652347 -0.968147 1.054873 19 6 0 -5.304111 -1.135617 0.170097 20 6 0 -4.850928 -0.455897 -2.113850 21 6 0 -3.122983 2.659213 1.391480 22 6 0 2.404350 -1.315397 2.360715 23 6 0 -5.722296 -0.899860 -1.131303 24 6 0 3.949170 -0.565485 0.491098 25 6 0 -2.666668 3.762966 -0.324903 26 6 0 5.113447 -0.519619 1.274039 27 6 0 4.035011 -0.215496 -0.865066 28 6 0 6.325586 -0.136925 0.724167 29 6 0 5.242199 0.168814 -1.426857 30 6 0 6.397486 0.210510 -0.633518 31 6 0 7.645535 0.605670 -1.205359 32 1 0 -1.526737 -2.011920 1.020646 33 1 0 -0.380805 1.026756 1.183433 34 1 0 -1.859968 0.400819 1.948015 35 1 0 -0.152245 -2.099634 -1.711261 36 1 0 -1.796752 -2.677377 -1.370588 37 1 0 -0.403606 -3.479039 -0.624265 38 1 0 -1.072812 1.246480 -1.314433 39 1 0 -2.815688 0.097165 -2.521980 40 1 0 -5.988982 -1.484035 0.933905 41 1 0 -5.210747 -0.284907 -3.122159 42 1 0 -3.536313 2.282124 2.316594 43 1 0 3.087456 -1.360503 3.196787 44 1 0 -2.681064 4.529545 -1.087647 45 1 0 5.079847 -0.785805 2.325206 46 1 0 3.137113 -0.249280 -1.471501 47 1 0 7.218652 -0.105637 1.339054 48 1 0 5.296542 0.437434 -2.476536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610594 4.273448 6.297596 0.000000 5 N 5.075388 3.634323 6.201238 2.932807 0.000000 6 N 2.562361 5.336969 8.722240 3.130788 4.812588 7 N 5.930069 4.755992 6.548413 2.772399 1.351449 8 N 7.155926 5.002659 6.401397 4.786119 2.189792 9 N 9.352613 12.863494 15.806026 9.565745 11.113528 10 C 3.861214 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369706 2.392979 3.841130 12 C 3.672096 2.970091 6.386067 2.407791 1.449849 13 C 5.017560 2.372172 4.139056 2.420125 2.919242 14 C 3.916360 4.081276 6.380549 2.822985 5.029283 15 C 1.749924 4.146209 7.840104 3.023647 4.307097 16 C 5.229511 1.352089 3.591953 3.738443 3.484894 17 C 6.259350 3.616193 3.612967 2.746995 3.659819 18 C 2.537978 6.260735 9.980205 4.400953 5.660593 19 C 6.536790 2.333944 2.345295 4.868712 4.524344 20 C 7.405306 4.111162 2.355570 4.136344 4.661052 21 C 5.958757 3.844336 6.111212 4.205503 1.342007 22 C 1.711966 6.009109 10.154423 5.140234 5.872858 23 C 7.497862 3.590255 1.341071 4.994405 5.001141 24 C 3.979085 7.641957 11.141434 5.201270 6.619982 25 C 7.072207 5.396378 6.623923 4.017221 2.090271 26 C 4.702261 8.717120 12.437607 6.550907 7.703121 27 C 4.977248 8.088770 11.096388 4.950392 6.757628 28 C 6.077373 9.996816 13.545229 7.479415 8.732919 29 C 6.294725 9.451946 12.319178 6.119424 7.907868 30 C 6.767011 10.332620 13.496818 7.298371 8.829302 31 C 8.191564 11.724201 14.757912 8.525165 10.069830 32 H 2.767125 2.330294 6.076767 3.305078 4.107620 33 H 3.270247 3.895956 7.443228 2.597009 2.072897 34 H 3.416062 2.314085 6.347152 3.356093 2.059650 35 H 4.385233 4.943755 6.933965 2.538190 5.198796 36 H 4.784497 3.887805 5.443673 3.110907 5.176053 37 H 3.821747 4.585051 7.064807 3.852009 5.940642 38 H 5.207850 4.606868 6.389992 0.977358 2.436845 39 H 6.469657 4.494334 4.497723 2.325242 3.851211 40 H 6.938362 2.570339 2.609920 5.841463 5.229208 41 H 8.360992 5.195092 2.599159 4.755766 5.453665 42 H 5.866357 3.475885 6.139625 4.881687 2.131596 43 H 2.446067 6.819542 11.113696 6.185801 6.699384 44 H 8.005338 6.397221 7.120116 4.610695 3.131567 45 H 4.432915 8.676857 12.666668 7.031635 7.907674 46 H 4.909962 7.485586 10.183975 4.052674 6.152726 47 H 6.775317 10.844855 14.532396 8.508110 9.612513 48 H 7.118629 9.940290 12.447230 6.291078 8.248558 6 7 8 9 10 6 N 0.000000 7 N 5.089784 0.000000 8 N 6.962324 2.254271 0.000000 9 N 7.613658 10.720164 12.707159 0.000000 10 C 3.236122 2.974501 4.501568 10.399957 0.000000 11 C 2.497268 4.452082 5.944637 10.054086 1.562109 12 C 3.588706 2.428991 3.609081 10.455358 1.547260 13 C 4.676356 3.424753 4.416825 11.842309 1.535094 14 C 3.025948 5.383635 7.030079 10.099338 2.553951 15 C 1.299056 4.887193 6.495512 8.873634 2.558866 16 C 5.525428 4.317839 4.703343 12.940541 2.577666 17 C 5.504855 3.703321 4.731732 12.237699 2.548778 18 C 1.377625 5.989787 7.754709 6.865811 4.444792 19 C 6.855862 5.240324 5.256013 14.237176 3.867889 20 C 6.839914 4.732891 5.278776 13.590729 3.844864 21 C 6.058819 2.198944 1.324499 12.298882 3.606746 22 C 2.315191 6.470867 7.940541 7.774516 4.816363 23 C 7.399914 5.388163 5.502540 14.509901 4.332982 24 C 2.454884 6.711323 8.606268 5.395748 5.557906 25 C 6.398744 1.323689 1.353553 11.755406 4.127485 26 C 3.746162 7.843346 9.620012 4.833161 6.829796 27 C 2.830906 6.581840 8.659917 4.833696 5.643426 28 C 4.880750 8.714205 10.557446 3.511203 7.934424 29 C 4.216565 7.593234 9.686783 3.511404 6.934871 30 C 5.074063 8.606755 10.592846 2.591969 7.985368 31 C 6.468613 9.743005 11.734472 1.163411 9.304359 32 H 3.329293 4.966596 6.102440 10.940508 2.143366 33 H 2.969621 2.734579 4.159822 9.483104 2.160987 34 H 4.073820 3.303558 3.919815 11.139375 2.194417 35 H 2.799430 5.293518 7.178719 9.319620 2.834081 36 H 4.064416 5.510557 6.986967 11.066615 2.768379 37 H 3.256800 6.387292 7.988637 10.133987 3.502403 38 H 3.793494 1.917587 4.052118 9.746517 1.934177 39 H 5.279790 3.545460 4.959672 11.539059 2.710647 40 H 7.586657 6.078346 5.814858 15.074850 4.730523 41 H 7.581828 5.306062 5.861893 14.000986 4.714302 42 H 6.412384 3.228129 2.153226 12.904798 4.016947 43 H 3.359316 7.332633 8.684117 7.746324 5.836280 44 H 7.099985 2.103223 2.150471 11.915499 4.961059 45 H 4.111234 8.212508 9.824399 5.633536 7.107001 46 H 2.449648 5.895838 8.055702 5.652301 4.884137 47 H 5.847290 9.635839 11.396564 3.494430 8.904188 48 H 4.844802 7.772689 9.930000 3.495001 7.274376 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531156 3.906226 3.070550 0.000000 15 C 1.505916 2.910926 3.876382 2.488147 0.000000 16 C 3.157683 3.105509 1.395984 3.814831 4.491108 17 C 3.574820 3.638272 1.397084 3.634969 4.922862 18 C 3.676253 4.457508 5.915108 4.280827 2.221027 19 C 4.438875 4.407601 2.451923 4.834517 5.829654 20 C 4.749215 4.804647 2.442783 4.687742 6.175915 21 C 4.910037 2.533987 3.634457 6.129080 5.439312 22 C 3.914219 4.585995 6.197343 4.757947 2.438770 23 C 5.074129 5.089101 2.797995 5.178458 6.532463 24 C 4.942933 5.584299 7.054915 5.333694 3.585189 25 C 5.644457 3.479006 4.239408 6.575181 6.147393 26 C 6.174397 6.688618 8.337749 6.626549 4.732203 27 C 5.224119 5.879885 7.088075 5.358352 4.123979 28 C 7.366483 7.826637 9.445929 7.698519 5.979960 29 C 6.587030 7.145110 8.358328 6.633173 5.509675 30 C 7.549178 8.031818 9.460663 7.706542 6.310353 31 C 8.923598 9.356383 10.761278 9.011699 7.720727 32 H 1.094140 2.814852 2.634803 2.149553 2.107356 33 H 2.795896 1.092971 3.466941 4.150206 2.577938 34 H 2.768171 1.089816 2.828860 4.236816 3.133915 35 H 2.167550 4.191158 3.542740 1.090972 2.748349 36 H 2.172170 4.239805 2.696159 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732878 3.787454 3.751567 39 H 3.767041 3.870679 2.131130 3.654324 4.951819 40 H 5.147834 5.092879 3.427757 5.607725 6.468716 41 H 5.633870 5.711212 3.427796 5.397228 7.034108 42 H 5.103300 2.873507 3.943805 6.408254 5.626388 43 H 4.947948 5.465517 7.199437 5.796886 3.498535 44 H 6.490812 4.462057 5.036963 7.289593 6.982592 45 H 6.362583 6.833633 8.594196 6.948834 4.863917 46 H 4.571325 5.318001 6.258507 4.576842 3.717024 47 H 8.305937 8.710380 10.422268 8.681995 6.876317 48 H 7.049438 7.600372 8.618030 6.949356 6.139881 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648157 6.826299 0.000000 19 C 1.385344 2.783685 8.007253 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782360 4.309036 6.828286 4.544209 4.997704 22 C 6.662791 7.301167 1.373794 8.015703 8.567352 23 C 2.368734 2.386258 8.655558 1.387120 1.386285 24 C 7.925631 7.810054 1.470282 9.276384 9.178208 25 C 4.912529 4.341968 7.251147 5.585450 5.076429 26 C 9.126994 9.158031 2.511219 10.493981 10.524762 27 C 8.142689 7.608441 2.482822 9.441260 8.976479 28 C 10.326768 10.156546 3.780605 11.685642 11.535621 29 C 9.464217 8.777886 3.762844 10.745997 10.135750 30 C 10.483992 9.992008 4.273870 11.806152 11.364960 31 C 11.830762 11.211239 5.702409 13.138390 12.574334 32 H 2.737855 3.859111 4.307596 3.969873 4.826647 33 H 4.140045 4.492531 3.632654 5.471896 5.749117 34 H 2.893294 4.121993 4.799246 4.169382 5.116498 35 H 4.550602 3.846173 4.098475 5.568712 4.994153 36 H 3.347441 3.009945 5.347785 4.129443 3.849078 37 H 4.527761 4.636981 4.296851 5.489770 5.580047 38 H 4.022889 2.899620 4.939129 5.077608 4.220346 39 H 3.352806 1.084095 6.620285 3.867723 2.148174 40 H 2.152978 3.867071 8.657560 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715670 4.803217 7.103219 4.406077 5.371574 43 H 7.581586 8.340982 2.220599 8.923554 9.593702 44 H 5.798796 4.892119 7.953634 6.368388 5.533176 45 H 9.239600 9.540133 2.745860 10.611005 10.882754 46 H 7.393714 6.663176 2.671017 8.644923 8.016490 47 H 11.250672 11.179910 4.655730 12.619307 12.558662 48 H 9.812858 8.870196 4.630148 11.038704 10.193170 21 22 23 24 25 21 C 0.000000 22 C 6.876652 0.000000 23 C 5.078175 8.854899 0.000000 24 C 7.824622 2.538564 9.812302 0.000000 25 C 2.091044 7.662737 5.632858 7.947997 0.000000 26 C 8.829356 3.025448 11.106015 1.403795 9.023709 27 C 8.036966 3.778161 9.784901 1.403225 7.812326 28 C 9.876191 4.409442 12.213775 2.425971 9.857501 29 C 9.171771 4.960038 11.020416 2.426864 8.756849 30 C 10.036737 5.219097 12.180716 2.803780 9.740332 31 C 11.265948 6.624002 13.452547 4.232338 10.820593 32 H 4.950253 4.211220 4.844613 5.688424 6.038150 33 H 3.198084 3.824755 6.131997 4.665109 3.871317 34 H 2.646749 4.615205 5.107988 6.066501 4.137748 35 H 6.410843 4.871570 5.727240 4.901593 6.527970 36 H 6.153625 5.781597 4.315869 6.398561 6.582418 37 H 7.009734 4.634228 5.932767 5.355324 7.593267 38 H 3.677088 5.671029 5.124258 5.635908 3.138829 39 H 4.687610 7.285934 3.372894 7.435123 4.276383 40 H 5.058639 8.515412 2.162745 9.990330 6.336670 41 H 5.779233 9.439996 2.145544 9.850809 5.539157 42 H 1.081145 6.945183 5.176054 8.214242 3.150664 43 H 7.614907 1.080595 9.826306 2.948789 8.471256 44 H 3.136799 8.480329 6.223298 8.509511 1.081494 45 H 8.945747 2.727639 11.342255 2.165853 9.366049 46 H 7.472938 4.044679 8.889777 2.147375 7.148194 47 H 10.704978 5.068019 13.198545 3.408812 10.744970 48 H 9.528181 5.902219 11.180912 3.410001 8.893896 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141343 8.078520 7.520929 8.394568 33 H 5.708439 5.023840 6.822078 6.258422 7.064899 34 H 7.066113 6.560796 8.293989 7.866661 8.653674 35 H 6.255875 4.668955 7.193458 5.858905 7.028320 36 H 7.707192 6.350265 8.764375 7.592812 8.719444 37 H 6.542140 5.514528 7.633480 6.769497 7.737423 38 H 6.934629 5.331900 7.797819 6.407290 7.572465 39 H 8.812568 7.055154 9.703358 8.132279 9.405409 40 H 11.149427 10.262842 12.389805 11.595022 12.599718 41 H 11.223664 9.517528 12.161542 10.599244 11.882334 42 H 9.151777 8.584056 10.278359 9.774547 10.567645 43 H 2.916964 4.325222 4.253995 5.325393 5.300530 44 H 9.582589 8.226216 10.304288 9.050367 10.063815 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872975 2.146667 3.397595 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384853 3.251647 0.000000 34 H 10.017001 2.606216 1.778850 0.000000 35 H 8.269219 3.059450 4.266826 4.749619 0.000000 36 H 9.998124 2.496746 4.716834 4.526854 1.776020 37 H 9.044954 2.473781 4.854943 4.877592 1.774120 38 H 8.742545 4.034329 2.601247 3.460971 3.493049 39 H 10.556006 4.319703 4.530219 4.581098 3.546423 40 H 13.958631 4.494198 6.149633 4.650790 6.437652 41 H 13.028862 5.806663 6.602040 6.115930 5.556285 42 H 11.842650 4.914945 3.580117 2.546624 6.846556 43 H 6.634818 5.143026 4.667058 5.398027 5.927134 44 H 11.047592 6.969085 4.766396 5.189973 7.122488 45 H 4.580812 6.844866 5.865810 7.050629 6.737507 46 H 4.596481 5.573975 4.588321 6.089872 3.781689 47 H 2.676233 8.956402 7.684938 9.113104 8.222565 48 H 2.676185 8.049022 6.780482 8.413894 6.059013 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990476 4.822312 0.000000 39 H 3.172068 4.712610 2.411786 0.000000 40 H 4.930471 6.132239 6.056358 4.951074 0.000000 41 H 4.521867 6.288924 4.768179 2.498500 4.300607 42 H 6.420127 7.187036 4.508409 5.357718 4.702272 43 H 6.815464 5.592508 6.667480 8.347227 9.355086 44 H 7.266484 8.339002 3.662844 4.660626 7.154868 45 H 8.032717 6.783888 7.431847 9.306681 11.177755 46 H 5.499896 4.866810 4.470508 6.054699 9.518204 47 H 9.758766 8.563485 8.810084 10.753450 13.285546 48 H 7.825598 7.159703 6.524852 8.119490 11.945133 41 42 43 44 45 41 H 0.000000 42 H 6.242869 0.000000 43 H 10.485522 7.610374 0.000000 44 H 5.806676 4.167878 9.291118 0.000000 45 H 11.654226 9.146062 2.249345 10.006610 0.000000 46 H 8.509566 8.080364 4.798978 7.538946 4.298494 47 H 13.206987 11.060120 4.700280 11.197239 2.451451 48 H 10.551858 10.217450 6.348167 9.072848 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478871 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741433 0.0622860 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2516066762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 4.63D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2422 762. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 2 cycles NFock= 2 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 0.000000489 -0.000003153 -0.000002152 2 9 0.000000370 -0.000002302 -0.000000784 3 9 -0.000000157 0.000001421 -0.000000227 4 8 -0.000000174 0.000001604 0.000000625 5 7 -0.000000217 -0.000001085 0.000003009 6 7 0.000000182 -0.000000207 -0.000001452 7 7 -0.000000087 0.000000316 0.000003693 8 7 -0.000000111 -0.000001205 0.000005294 9 7 -0.000000317 0.000002407 0.000000006 10 6 -0.000000051 0.000000122 -0.000000001 11 6 0.000000123 -0.000000368 -0.000001677 12 6 0.000000131 -0.000001366 0.000001292 13 6 -0.000000099 0.000000391 0.000000139 14 6 -0.000000041 0.000001115 -0.000002849 15 6 0.000000060 -0.000001085 -0.000001490 16 6 0.000000050 -0.000000739 -0.000000562 17 6 -0.000000171 0.000001985 0.000000398 18 6 0.000000158 -0.000001259 -0.000001452 19 6 0.000000190 -0.000000465 -0.000000454 20 6 -0.000000346 0.000002355 0.000000223 21 6 0.000000235 -0.000001821 0.000003852 22 6 0.000000391 -0.000002760 -0.000001827 23 6 -0.000000182 0.000001105 -0.000000130 24 6 0.000000119 -0.000000431 -0.000001192 25 6 -0.000000213 0.000000337 0.000005099 26 6 0.000000160 -0.000001390 -0.000001228 27 6 -0.000000124 0.000001195 -0.000000678 28 6 0.000000154 -0.000000651 -0.000000898 29 6 -0.000000311 0.000001967 -0.000000502 30 6 -0.000000227 0.000001013 -0.000000551 31 6 0.000000004 0.000001841 -0.000000314 32 1 0.000000213 -0.000001350 -0.000002130 33 1 0.000000125 -0.000001485 0.000001439 34 1 0.000000264 -0.000002509 0.000000871 35 1 -0.000000158 0.000002064 -0.000002437 36 1 -0.000000077 0.000001576 -0.000002911 37 1 0.000000063 0.000000719 -0.000004092 38 1 -0.000000183 0.000001503 0.000001798 39 1 -0.000000401 0.000002933 0.000000631 40 1 0.000000182 -0.000001434 -0.000000867 41 1 -0.000000440 0.000003583 0.000000503 42 1 0.000000242 -0.000003028 0.000003363 43 1 0.000000543 -0.000003835 -0.000002015 44 1 -0.000000361 0.000001179 0.000006066 45 1 0.000000339 -0.000002665 -0.000001603 46 1 -0.000000203 0.000001944 -0.000000643 47 1 0.000000227 -0.000001352 -0.000001067 48 1 -0.000000365 0.000003264 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001643 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 0.000000041 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 34 DE= -3.32D-11 DEPred=-2.60D-12 R= 1.28D+01 Trust test= 1.28D+01 RLast= 1.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00047 0.00200 0.00319 0.00359 0.00513 Eigenvalues --- 0.00540 0.00985 0.01294 0.01348 0.01489 Eigenvalues --- 0.01753 0.01800 0.01886 0.02011 0.02062 Eigenvalues --- 0.02118 0.02129 0.02142 0.02158 0.02169 Eigenvalues --- 0.02173 0.02185 0.02203 0.02208 0.02228 Eigenvalues --- 0.02235 0.02261 0.02267 0.02280 0.02434 Eigenvalues --- 0.02461 0.02505 0.02942 0.03846 0.04107 Eigenvalues --- 0.04623 0.04881 0.05038 0.05294 0.05492 Eigenvalues --- 0.05588 0.05682 0.05752 0.05840 0.06388 Eigenvalues --- 0.06728 0.07887 0.08908 0.09292 0.12389 Eigenvalues --- 0.13937 0.15002 0.15516 0.15911 0.15991 Eigenvalues --- 0.16000 0.16004 0.16005 0.16006 0.16010 Eigenvalues --- 0.16070 0.16097 0.16233 0.16485 0.16909 Eigenvalues --- 0.17762 0.18585 0.19460 0.20924 0.22017 Eigenvalues --- 0.22512 0.22616 0.23347 0.23518 0.24013 Eigenvalues --- 0.24163 0.24510 0.24647 0.24777 0.24970 Eigenvalues --- 0.25040 0.25534 0.25892 0.26186 0.26355 Eigenvalues --- 0.27424 0.28230 0.29236 0.30458 0.31688 Eigenvalues --- 0.31707 0.32774 0.33447 0.34352 0.34443 Eigenvalues --- 0.34512 0.34540 0.34628 0.34824 0.35171 Eigenvalues --- 0.35383 0.35401 0.35436 0.35473 0.35501 Eigenvalues --- 0.35542 0.35614 0.35873 0.36021 0.36400 Eigenvalues --- 0.37617 0.40962 0.41068 0.41708 0.42193 Eigenvalues --- 0.42821 0.43280 0.44453 0.45378 0.45828 Eigenvalues --- 0.46463 0.46933 0.47036 0.47534 0.47590 Eigenvalues --- 0.47788 0.48300 0.49929 0.51009 0.51748 Eigenvalues --- 0.53028 0.53505 0.55252 0.56625 0.60861 Eigenvalues --- 0.63881 0.65293 1.25673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.94260545D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20897 0.79103 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 0.00000 0.00000 3.23515 R3 2.55508 0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 0.00000 -0.00000 0.00000 0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 0.00000 -0.00000 2.73982 R9 2.53602 -0.00000 0.00000 -0.00000 -0.00000 2.53602 R10 2.45486 0.00000 -0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 -0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 -0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 -0.00000 0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 -0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 -0.00000 0.00000 0.00000 1.56321 A2 1.86956 0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 -0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 0.00000 -0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 -0.00000 1.79363 A8 1.79182 0.00000 -0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 0.00000 0.00000 1.90486 A11 1.93153 0.00000 0.00000 -0.00000 0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 -0.00000 0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 0.00000 1.85446 A18 1.92019 -0.00000 0.00000 -0.00000 -0.00000 1.92019 A19 1.89867 0.00000 -0.00000 0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 -0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 -0.00000 -0.00000 0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 0.00000 -0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 -0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 -0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 0.00000 -0.00000 1.98167 A37 2.10793 0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 0.00000 0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 0.00000 -0.00000 2.09188 A45 1.99993 0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 -0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 -0.00000 0.00000 -0.00000 2.12109 A53 2.09564 0.00000 -0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 -0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 -0.00000 0.00000 0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 -0.00000 0.00000 0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 -0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 -0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 0.00000 -0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 -0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 0.00000 -0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 -0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14048 0.00000 -0.00000 0.00000 -0.00000 3.14048 D5 -2.80482 -0.00000 0.00000 -0.00000 0.00000 -2.80482 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72556 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 0.00000 0.00000 3.11396 D9 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 0.00000 -0.00000 1.10597 D12 -3.11946 0.00000 0.00000 -0.00000 -0.00000 -3.11946 D13 2.12777 0.00000 -0.00000 0.00000 0.00000 2.12777 D14 -2.06824 -0.00000 -0.00000 0.00000 0.00000 -2.06824 D15 -0.01047 0.00000 -0.00000 0.00000 0.00000 -0.01047 D16 -0.00372 0.00000 0.00000 -0.00000 0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 -0.00000 -0.00000 0.03300 D20 -0.00835 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 -0.00000 0.00000 -3.12058 D22 0.00547 -0.00000 -0.00000 0.00000 -0.00000 0.00547 D23 -3.13712 -0.00000 -0.00000 0.00000 -0.00000 -3.13712 D24 0.00594 -0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 0.00000 0.00000 -0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 0.00000 -0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D30 -0.92454 -0.00000 -0.00000 0.00000 -0.00000 -0.92454 D31 1.24659 -0.00000 -0.00000 0.00000 -0.00000 1.24659 D32 -2.98885 -0.00000 -0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 -0.00000 -0.00000 0.00000 -0.00000 -2.99464 D34 -0.82351 -0.00000 -0.00000 0.00000 -0.00000 -0.82351 D35 1.22423 0.00000 -0.00000 0.00000 -0.00000 1.22423 D36 1.17167 0.00000 0.00000 -0.00000 0.00000 1.17167 D37 -2.94039 0.00000 0.00000 -0.00000 0.00000 -2.94039 D38 -0.89265 0.00000 0.00000 -0.00000 0.00000 -0.89265 D39 1.15748 0.00000 0.00000 -0.00000 0.00000 1.15748 D40 -0.92715 0.00000 0.00000 -0.00000 0.00000 -0.92715 D41 -3.02719 0.00000 0.00000 -0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 -0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 -0.00000 0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98933 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12785 0.00000 -0.00000 0.00000 0.00000 1.12785 D55 -0.97541 0.00000 -0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 0.00000 -0.00000 0.00000 0.00000 -3.06325 D57 -1.07253 -0.00000 -0.00000 0.00000 0.00000 -1.07253 D58 3.10739 -0.00000 -0.00000 0.00000 0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 -0.00000 0.00000 0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 -0.00000 0.00000 0.00000 -1.02574 D63 1.92717 0.00000 0.00000 -0.00000 0.00000 1.92717 D64 -1.24576 0.00000 0.00000 -0.00000 -0.00000 -1.24576 D65 -2.17268 0.00000 0.00000 -0.00000 0.00000 -2.17268 D66 0.93758 -0.00000 0.00000 -0.00000 -0.00000 0.93758 D67 -0.11053 0.00000 0.00000 -0.00000 0.00000 -0.11053 D68 2.99972 -0.00000 0.00000 -0.00000 -0.00000 2.99972 D69 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 0.00000 -0.00000 0.00792 D75 0.00425 0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00085 D82 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13866 -0.00000 0.00000 -0.00000 0.00000 3.13866 D87 -3.14053 0.00000 -0.00000 0.00000 0.00000 -3.14053 D88 -0.00185 -0.00000 0.00000 -0.00000 0.00000 -0.00185 D89 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12057 D90 0.02133 0.00000 0.00000 0.00000 0.00000 0.02134 D91 0.01989 0.00000 0.00000 0.00000 0.00000 0.01990 D92 -3.12138 0.00000 0.00000 0.00000 0.00000 -3.12138 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D101 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00198 0.00000 0.00000 -0.00000 0.00000 0.00198 D103 0.00026 -0.00000 0.00000 -0.00000 0.00000 0.00026 D104 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D105 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13989 -0.00000 -0.00000 -0.00000 -0.00000 3.13989 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14104 -0.00000 -0.00000 0.00000 -0.00000 3.14104 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 -0.00000 -0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-8.247241D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713767 2.562422 2 9 0 -3.569250 -1.143978 1.731341 3 9 0 -7.010168 -1.112393 -1.439014 4 8 0 -0.873669 0.291291 -1.258007 5 7 0 -2.131481 2.040653 0.731716 6 7 0 1.550476 -1.017442 0.229464 7 7 0 -1.824212 2.743515 -0.380932 8 7 0 -3.485767 3.761310 0.752677 9 7 0 8.661956 0.927501 -1.671019 10 6 0 -1.561458 -0.209430 -0.138598 11 6 0 -0.886582 -1.561865 0.255927 12 6 0 -1.438708 0.801550 1.026248 13 6 0 -3.038261 -0.457409 -0.476344 14 6 0 -0.805185 -2.513025 -0.941198 15 6 0 0.478586 -1.382887 0.865898 16 6 0 -3.968997 -0.908069 0.461423 17 6 0 -3.519364 -0.241652 -1.770112 18 6 0 2.652348 -0.968147 1.054873 19 6 0 -5.304110 -1.135618 0.170097 20 6 0 -4.850928 -0.455898 -2.113850 21 6 0 -3.122984 2.659213 1.391479 22 6 0 2.404350 -1.315396 2.360716 23 6 0 -5.722296 -0.899861 -1.131303 24 6 0 3.949171 -0.565485 0.491098 25 6 0 -2.666668 3.762966 -0.324904 26 6 0 5.113447 -0.519622 1.274039 27 6 0 4.035011 -0.215494 -0.865065 28 6 0 6.325587 -0.136928 0.724167 29 6 0 5.242199 0.168816 -1.426857 30 6 0 6.397487 0.210509 -0.633518 31 6 0 7.645536 0.605669 -1.205359 32 1 0 -1.526737 -2.011919 1.020647 33 1 0 -0.380805 1.026757 1.183433 34 1 0 -1.859968 0.400819 1.948015 35 1 0 -0.152245 -2.099634 -1.711260 36 1 0 -1.796751 -2.677377 -1.370587 37 1 0 -0.403606 -3.479038 -0.624264 38 1 0 -1.072812 1.246480 -1.314433 39 1 0 -2.815688 0.097165 -2.521980 40 1 0 -5.988982 -1.484035 0.933905 41 1 0 -5.210747 -0.284908 -3.122159 42 1 0 -3.536314 2.282124 2.316593 43 1 0 3.087457 -1.360502 3.196787 44 1 0 -2.681065 4.529545 -1.087648 45 1 0 5.079848 -0.785810 2.325204 46 1 0 3.137113 -0.249275 -1.471499 47 1 0 7.218653 -0.105643 1.339053 48 1 0 5.296541 0.437439 -2.476535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610594 4.273448 6.297596 0.000000 5 N 5.075388 3.634323 6.201238 2.932807 0.000000 6 N 2.562361 5.336969 8.722240 3.130788 4.812589 7 N 5.930070 4.755992 6.548413 2.772400 1.351449 8 N 7.155927 5.002659 6.401397 4.786119 2.189792 9 N 9.352613 12.863494 15.806026 9.565745 11.113529 10 C 3.861214 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369706 2.392979 3.841130 12 C 3.672096 2.970091 6.386067 2.407791 1.449849 13 C 5.017560 2.372172 4.139056 2.420126 2.919242 14 C 3.916360 4.081276 6.380549 2.822985 5.029283 15 C 1.749924 4.146209 7.840104 3.023647 4.307097 16 C 5.229511 1.352089 3.591953 3.738443 3.484893 17 C 6.259350 3.616193 3.612967 2.746995 3.659819 18 C 2.537978 6.260735 9.980205 4.400953 5.660594 19 C 6.536790 2.333944 2.345295 4.868712 4.524344 20 C 7.405306 4.111162 2.355570 4.136344 4.661051 21 C 5.958758 3.844336 6.111212 4.205503 1.342007 22 C 1.711966 6.009109 10.154423 5.140234 5.872859 23 C 7.497862 3.590255 1.341071 4.994405 5.001141 24 C 3.979085 7.641957 11.141434 5.201271 6.619983 25 C 7.072207 5.396378 6.623923 4.017221 2.090271 26 C 4.702261 8.717120 12.437608 6.550908 7.703124 27 C 4.977248 8.088770 11.096388 4.950391 6.757628 28 C 6.077373 9.996817 13.545229 7.479416 8.732922 29 C 6.294725 9.451945 12.319178 6.119424 7.907867 30 C 6.767011 10.332620 13.496818 7.298371 8.829303 31 C 8.191564 11.724201 14.757913 8.525166 10.069831 32 H 2.767125 2.330294 6.076767 3.305078 4.107620 33 H 3.270247 3.895956 7.443228 2.597009 2.072897 34 H 3.416063 2.314085 6.347152 3.356093 2.059650 35 H 4.385233 4.943754 6.933965 2.538190 5.198796 36 H 4.784497 3.887805 5.443673 3.110907 5.176053 37 H 3.821747 4.585050 7.064807 3.852009 5.940642 38 H 5.207850 4.606868 6.389993 0.977358 2.436845 39 H 6.469657 4.494334 4.497723 2.325242 3.851210 40 H 6.938362 2.570340 2.609920 5.841463 5.229208 41 H 8.360992 5.195092 2.599159 4.755766 5.453665 42 H 5.866357 3.475885 6.139625 4.881687 2.131596 43 H 2.446067 6.819543 11.113696 6.185801 6.699384 44 H 8.005338 6.397221 7.120117 4.610695 3.131567 45 H 4.432915 8.676857 12.666668 7.031637 7.907678 46 H 4.909962 7.485585 10.183974 4.052673 6.152724 47 H 6.775317 10.844855 14.532397 8.508111 9.612516 48 H 7.118629 9.940289 12.447229 6.291078 8.248556 6 7 8 9 10 6 N 0.000000 7 N 5.089784 0.000000 8 N 6.962324 2.254271 0.000000 9 N 7.613658 10.720166 12.707161 0.000000 10 C 3.236122 2.974500 4.501568 10.399958 0.000000 11 C 2.497268 4.452082 5.944637 10.054086 1.562109 12 C 3.588707 2.428991 3.609081 10.455359 1.547260 13 C 4.676357 3.424753 4.416825 11.842310 1.535094 14 C 3.025947 5.383635 7.030079 10.099337 2.553951 15 C 1.299056 4.887194 6.495512 8.873634 2.558866 16 C 5.525428 4.317839 4.703343 12.940541 2.577666 17 C 5.504855 3.703321 4.731732 12.237700 2.548778 18 C 1.377625 5.989787 7.754710 6.865811 4.444793 19 C 6.855862 5.240324 5.256013 14.237176 3.867888 20 C 6.839914 4.732891 5.278776 13.590729 3.844864 21 C 6.058820 2.198944 1.324499 12.298883 3.606746 22 C 2.315191 6.470867 7.940542 7.774516 4.816364 23 C 7.399914 5.388163 5.502540 14.509902 4.332982 24 C 2.454884 6.711323 8.606269 5.395748 5.557906 25 C 6.398745 1.323689 1.353553 11.755408 4.127485 26 C 3.746162 7.843348 9.620015 4.833161 6.829797 27 C 2.830906 6.581839 8.659916 4.833696 5.643426 28 C 4.880750 8.714208 10.557449 3.511203 7.934425 29 C 4.216565 7.593233 9.686783 3.511404 6.934870 30 C 5.074063 8.606756 10.592848 2.591969 7.985368 31 C 6.468613 9.743007 11.734473 1.163411 9.304359 32 H 3.329293 4.966596 6.102440 10.940508 2.143366 33 H 2.969621 2.734579 4.159822 9.483105 2.160987 34 H 4.073820 3.303558 3.919815 11.139376 2.194417 35 H 2.799430 5.293519 7.178719 9.319619 2.834081 36 H 4.064416 5.510557 6.986967 11.066614 2.768379 37 H 3.256799 6.387292 7.988637 10.133987 3.502403 38 H 3.793494 1.917587 4.052118 9.746517 1.934177 39 H 5.279790 3.545460 4.959671 11.539060 2.710647 40 H 7.586657 6.078346 5.814858 15.074850 4.730523 41 H 7.581828 5.306062 5.861893 14.000986 4.714302 42 H 6.412384 3.228129 2.153225 12.904799 4.016947 43 H 3.359316 7.332634 8.684118 7.746324 5.836280 44 H 7.099985 2.103223 2.150471 11.915501 4.961059 45 H 4.111234 8.212512 9.824403 5.633537 7.107002 46 H 2.449648 5.895835 8.055699 5.652301 4.884136 47 H 5.847290 9.635842 11.396568 3.494430 8.904189 48 H 4.844803 7.772687 9.929998 3.495001 7.274376 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531156 3.906226 3.070550 0.000000 15 C 1.505916 2.910927 3.876382 2.488147 0.000000 16 C 3.157683 3.105509 1.395984 3.814831 4.491108 17 C 3.574820 3.638272 1.397084 3.634969 4.922862 18 C 3.676253 4.457509 5.915108 4.280827 2.221027 19 C 4.438875 4.407601 2.451923 4.834517 5.829653 20 C 4.749215 4.804647 2.442783 4.687742 6.175915 21 C 4.910037 2.533987 3.634457 6.129080 5.439312 22 C 3.914219 4.585996 6.197343 4.757947 2.438770 23 C 5.074129 5.089101 2.797995 5.178457 6.532463 24 C 4.942933 5.584300 7.054915 5.333693 3.585189 25 C 5.644457 3.479006 4.239409 6.575181 6.147393 26 C 6.174397 6.688620 8.337749 6.626548 4.732203 27 C 5.224119 5.879885 7.088075 5.358353 4.123979 28 C 7.366483 7.826639 9.445929 7.698518 5.979960 29 C 6.587030 7.145110 8.358328 6.633173 5.509675 30 C 7.549178 8.031818 9.460664 7.706542 6.310353 31 C 8.923598 9.356384 10.761278 9.011699 7.720727 32 H 1.094140 2.814851 2.634803 2.149553 2.107356 33 H 2.795896 1.092971 3.466941 4.150206 2.577938 34 H 2.768171 1.089816 2.828860 4.236815 3.133915 35 H 2.167550 4.191158 3.542740 1.090972 2.748349 36 H 2.172170 4.239804 2.696159 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222966 2.410525 2.732878 3.787454 3.751567 39 H 3.767041 3.870679 2.131130 3.654324 4.951819 40 H 5.147834 5.092879 3.427757 5.607725 6.468716 41 H 5.633870 5.711212 3.427796 5.397228 7.034108 42 H 5.103300 2.873507 3.943805 6.408254 5.626388 43 H 4.947948 5.465517 7.199437 5.796886 3.498535 44 H 6.490812 4.462057 5.036963 7.289593 6.982592 45 H 6.362582 6.833635 8.594196 6.948832 4.863917 46 H 4.571325 5.317999 6.258506 4.576843 3.717024 47 H 8.305937 8.710382 10.422269 8.681994 6.876317 48 H 7.049438 7.600371 8.618030 6.949356 6.139881 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648157 6.826299 0.000000 19 C 1.385344 2.783685 8.007253 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782360 4.309036 6.828286 4.544209 4.997704 22 C 6.662791 7.301167 1.373794 8.015703 8.567353 23 C 2.368734 2.386258 8.655558 1.387120 1.386285 24 C 7.925631 7.810054 1.470282 9.276384 9.178208 25 C 4.912529 4.341968 7.251148 5.585450 5.076429 26 C 9.126995 9.158032 2.511219 10.493982 10.524763 27 C 8.142688 7.608441 2.482822 9.441259 8.976479 28 C 10.326769 10.156547 3.780605 11.685642 11.535621 29 C 9.464217 8.777886 3.762844 10.745997 10.135750 30 C 10.483993 9.992008 4.273870 11.806152 11.364960 31 C 11.830762 11.211239 5.702409 13.138390 12.574334 32 H 2.737855 3.859111 4.307596 3.969873 4.826647 33 H 4.140045 4.492531 3.632655 5.471896 5.749117 34 H 2.893293 4.121993 4.799246 4.169382 5.116498 35 H 4.550602 3.846174 4.098475 5.568712 4.994153 36 H 3.347441 3.009945 5.347785 4.129443 3.849078 37 H 4.527761 4.636980 4.296851 5.489770 5.580047 38 H 4.022889 2.899621 4.939129 5.077609 4.220346 39 H 3.352806 1.084095 6.620285 3.867723 2.148174 40 H 2.152978 3.867071 8.657560 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715670 4.803216 7.103219 4.406076 5.371574 43 H 7.581587 8.340982 2.220599 8.923555 9.593703 44 H 5.798796 4.892119 7.953634 6.368388 5.533177 45 H 9.239601 9.540134 2.745860 10.611006 10.882755 46 H 7.393713 6.663175 2.671017 8.644923 8.016489 47 H 11.250673 11.179911 4.655730 12.619307 12.558663 48 H 9.812858 8.870196 4.630148 11.038704 10.193170 21 22 23 24 25 21 C 0.000000 22 C 6.876653 0.000000 23 C 5.078175 8.854899 0.000000 24 C 7.824623 2.538564 9.812302 0.000000 25 C 2.091044 7.662737 5.632859 7.947998 0.000000 26 C 8.829359 3.025448 11.106016 1.403795 9.023712 27 C 8.036966 3.778161 9.784901 1.403225 7.812325 28 C 9.876194 4.409442 12.213776 2.425971 9.857504 29 C 9.171770 4.960038 11.020416 2.426864 8.756848 30 C 10.036739 5.219096 12.180716 2.803780 9.740334 31 C 11.265950 6.624002 13.452547 4.232338 10.820595 32 H 4.950253 4.211220 4.844613 5.688423 6.038150 33 H 3.198084 3.824756 6.131997 4.665110 3.871317 34 H 2.646749 4.615206 5.107988 6.066502 4.137748 35 H 6.410843 4.871570 5.727240 4.901592 6.527970 36 H 6.153625 5.781597 4.315869 6.398561 6.582418 37 H 7.009734 4.634227 5.932766 5.355324 7.593267 38 H 3.677089 5.671030 5.124258 5.635909 3.138829 39 H 4.687610 7.285934 3.372894 7.435123 4.276383 40 H 5.058639 8.515412 2.162745 9.990330 6.336671 41 H 5.779233 9.439996 2.145544 9.850809 5.539157 42 H 1.081145 6.945184 5.176054 8.214243 3.150664 43 H 7.614908 1.080595 9.826307 2.948789 8.471257 44 H 3.136799 8.480330 6.223298 8.509512 1.081494 45 H 8.945752 2.727639 11.342256 2.165853 9.366053 46 H 7.472935 4.044679 8.889776 2.147375 7.148191 47 H 10.704982 5.068019 13.198546 3.408812 10.744974 48 H 9.528180 5.902219 11.180912 3.410001 8.893894 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141343 8.078520 7.520929 8.394568 33 H 5.708442 5.023839 6.822080 6.258422 7.064900 34 H 7.066115 6.560795 8.293991 7.866661 8.653675 35 H 6.255874 4.668955 7.193457 5.858905 7.028319 36 H 7.707191 6.350265 8.764374 7.592812 8.719443 37 H 6.542138 5.514529 7.633478 6.769498 7.737422 38 H 6.934631 5.331899 7.797820 6.407289 7.572466 39 H 8.812569 7.055154 9.703359 8.132279 9.405409 40 H 11.149427 10.262842 12.389806 11.595022 12.599718 41 H 11.223664 9.517527 12.161542 10.599244 11.882334 42 H 9.151780 8.584055 10.278362 9.774547 10.567646 43 H 2.916964 4.325222 4.253995 5.325393 5.300530 44 H 9.582592 8.226215 10.304291 9.050366 10.063817 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872975 2.146667 3.397595 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384855 3.251648 0.000000 34 H 10.017002 2.606216 1.778850 0.000000 35 H 8.269219 3.059450 4.266826 4.749619 0.000000 36 H 9.998123 2.496746 4.716834 4.526854 1.776020 37 H 9.044953 2.473781 4.854943 4.877592 1.774120 38 H 8.742546 4.034329 2.601247 3.460971 3.493049 39 H 10.556006 4.319703 4.530219 4.581098 3.546423 40 H 13.958631 4.494198 6.149633 4.650790 6.437652 41 H 13.028862 5.806663 6.602040 6.115930 5.556285 42 H 11.842652 4.914945 3.580117 2.546624 6.846556 43 H 6.634817 5.143026 4.667059 5.398027 5.927133 44 H 11.047594 6.969085 4.766396 5.189973 7.122488 45 H 4.580813 6.844865 5.865813 7.050632 6.737505 46 H 4.596481 5.573975 4.588319 6.089870 3.781691 47 H 2.676233 8.956401 7.684941 9.113106 8.222563 48 H 2.676185 8.049022 6.780481 8.413893 6.059014 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990476 4.822312 0.000000 39 H 3.172068 4.712610 2.411787 0.000000 40 H 4.930471 6.132239 6.056358 4.951074 0.000000 41 H 4.521867 6.288923 4.768179 2.498500 4.300607 42 H 6.420126 7.187036 4.508409 5.357718 4.702272 43 H 6.815464 5.592508 6.667480 8.347228 9.355086 44 H 7.266484 8.339002 3.662844 4.660626 7.154869 45 H 8.032715 6.783885 7.431849 9.306682 11.177756 46 H 5.499897 4.866812 4.470505 6.054698 9.518204 47 H 9.758764 8.563483 8.810086 10.753451 13.285546 48 H 7.825598 7.159705 6.524851 8.119490 11.945132 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.485522 7.610375 0.000000 44 H 5.806676 4.167878 9.291118 0.000000 45 H 11.654227 9.146067 2.249344 10.006614 0.000000 46 H 8.509565 8.080362 4.798978 7.538943 4.298494 47 H 13.206988 11.060124 4.700280 11.197244 2.451451 48 H 10.551858 10.217449 6.348167 9.072846 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478871 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741434 0.0622860 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2515838987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1024. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1636 1437. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3374 2809. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 3 cycles NFock= 3 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 0.000000469 -0.000003145 -0.000002129 2 9 0.000000365 -0.000002305 -0.000000775 3 9 -0.000000145 0.000001427 -0.000000223 4 8 -0.000000170 0.000001583 0.000000623 5 7 -0.000000058 -0.000001095 0.000002860 6 7 0.000000119 -0.000000220 -0.000001416 7 7 -0.000000165 0.000000332 0.000003720 8 7 -0.000000118 -0.000001108 0.000005254 9 7 -0.000000246 0.000002429 -0.000000025 10 6 -0.000000020 0.000000116 0.000000027 11 6 0.000000140 -0.000000371 -0.000001667 12 6 0.000000126 -0.000001373 0.000001305 13 6 -0.000000062 0.000000409 0.000000095 14 6 -0.000000035 0.000001113 -0.000002847 15 6 0.000000117 -0.000001079 -0.000001553 16 6 0.000000075 -0.000000759 -0.000000476 17 6 -0.000000247 0.000001984 0.000000324 18 6 0.000000151 -0.000001243 -0.000001486 19 6 0.000000121 -0.000000471 -0.000000480 20 6 -0.000000313 0.000002354 0.000000259 21 6 0.000000155 -0.000001799 0.000003881 22 6 0.000000387 -0.000002778 -0.000001820 23 6 -0.000000161 0.000001122 -0.000000184 24 6 0.000000111 -0.000000442 -0.000001166 25 6 -0.000000163 0.000000246 0.000005143 26 6 0.000000237 -0.000001364 -0.000001232 27 6 -0.000000107 0.000001206 -0.000000738 28 6 0.000000162 -0.000000600 -0.000001055 29 6 -0.000000152 0.000001969 -0.000000430 30 6 -0.000000095 0.000001047 -0.000000573 31 6 -0.000000343 0.000001737 -0.000000166 32 1 0.000000200 -0.000001347 -0.000002128 33 1 0.000000115 -0.000001491 0.000001435 34 1 0.000000256 -0.000002516 0.000000887 35 1 -0.000000158 0.000002064 -0.000002438 36 1 -0.000000083 0.000001575 -0.000002914 37 1 0.000000062 0.000000723 -0.000004094 38 1 -0.000000197 0.000001520 0.000001801 39 1 -0.000000405 0.000002930 0.000000643 40 1 0.000000185 -0.000001436 -0.000000852 41 1 -0.000000434 0.000003581 0.000000522 42 1 0.000000224 -0.000003047 0.000003424 43 1 0.000000542 -0.000003832 -0.000002000 44 1 -0.000000363 0.000001186 0.000006069 45 1 0.000000341 -0.000002655 -0.000001592 46 1 -0.000000216 0.000001928 -0.000000646 47 1 0.000000181 -0.000001349 -0.000001067 48 1 -0.000000388 0.000003246 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006069 RMS 0.000001642 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 0.000000026 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 Trust test= 0.00D+00 RLast= 5.52D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00041 0.00200 0.00323 0.00367 0.00514 Eigenvalues --- 0.00538 0.00986 0.01294 0.01348 0.01490 Eigenvalues --- 0.01759 0.01800 0.01886 0.02013 0.02062 Eigenvalues --- 0.02118 0.02129 0.02142 0.02158 0.02169 Eigenvalues --- 0.02173 0.02186 0.02203 0.02208 0.02228 Eigenvalues --- 0.02236 0.02261 0.02267 0.02280 0.02431 Eigenvalues --- 0.02463 0.02505 0.02946 0.03846 0.04126 Eigenvalues --- 0.04636 0.04890 0.05058 0.05310 0.05500 Eigenvalues --- 0.05589 0.05681 0.05746 0.05839 0.06401 Eigenvalues --- 0.06729 0.07889 0.08899 0.09291 0.12393 Eigenvalues --- 0.13864 0.15009 0.15506 0.15912 0.15991 Eigenvalues --- 0.16000 0.16004 0.16005 0.16006 0.16010 Eigenvalues --- 0.16068 0.16098 0.16232 0.16483 0.16926 Eigenvalues --- 0.17786 0.18568 0.19504 0.20867 0.22008 Eigenvalues --- 0.22510 0.22608 0.23350 0.23542 0.24010 Eigenvalues --- 0.24171 0.24532 0.24628 0.24766 0.24969 Eigenvalues --- 0.25041 0.25537 0.25899 0.26218 0.26347 Eigenvalues --- 0.27425 0.28233 0.29238 0.30469 0.31697 Eigenvalues --- 0.31728 0.32797 0.33434 0.34356 0.34444 Eigenvalues --- 0.34513 0.34544 0.34623 0.34826 0.35179 Eigenvalues --- 0.35383 0.35401 0.35440 0.35475 0.35502 Eigenvalues --- 0.35542 0.35615 0.35874 0.36017 0.36396 Eigenvalues --- 0.37686 0.40959 0.41072 0.41699 0.42202 Eigenvalues --- 0.42826 0.43289 0.44473 0.45399 0.45822 Eigenvalues --- 0.46452 0.46937 0.47061 0.47534 0.47592 Eigenvalues --- 0.47788 0.48317 0.49946 0.51008 0.51783 Eigenvalues --- 0.53083 0.53519 0.55273 0.56616 0.60872 Eigenvalues --- 0.63843 0.65322 1.25677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-7.63432298D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86067 0.13933 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53602 0.00000 0.00000 -0.00000 -0.00000 2.53602 R10 2.45486 0.00000 -0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 -0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 0.00000 -0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 -0.00000 0.00000 0.00000 1.56321 A2 1.86956 0.00000 -0.00000 0.00000 0.00000 1.86956 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 0.00000 -0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 -0.00000 -0.00000 1.85446 A18 1.92019 0.00000 0.00000 0.00000 0.00000 1.92019 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 -0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 -0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94532 0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 0.00000 0.00000 1.90526 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 0.00000 0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 -0.00000 0.00000 0.00000 2.04180 A41 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 0.00000 0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 0.00000 -0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 0.00000 -0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 -0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 0.00000 -0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 -0.00000 0.00000 0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 0.00000 -0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 -0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 -0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 0.00000 -0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 -0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 -0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 0.00000 -0.00000 -0.00000 -0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D5 -2.80482 0.00000 -0.00000 0.00000 0.00000 -2.80482 D6 -0.72556 0.00000 -0.00000 0.00000 0.00000 -0.72556 D7 1.39687 0.00000 -0.00000 0.00000 0.00000 1.39687 D8 3.11396 0.00000 -0.00000 0.00000 0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11946 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12777 0.00000 -0.00000 0.00000 0.00000 2.12778 D14 -2.06824 0.00000 -0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 -0.00000 0.00000 0.00000 -0.01047 D16 -0.00372 0.00000 -0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 -0.00000 -0.00000 0.03300 D20 -0.00835 -0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12058 -0.00000 -0.00000 0.00000 0.00000 -3.12058 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13712 0.00000 0.00000 0.00000 0.00000 -3.13712 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 -0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 -0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 -0.00000 0.00000 -0.00000 -0.00000 -0.92454 D31 1.24659 -0.00000 0.00000 -0.00000 -0.00000 1.24659 D32 -2.98885 -0.00000 -0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99464 -0.00000 0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82351 -0.00000 0.00000 0.00000 0.00000 -0.82351 D35 1.22423 -0.00000 0.00000 0.00000 0.00000 1.22423 D36 1.17167 0.00000 -0.00000 0.00000 0.00000 1.17167 D37 -2.94039 0.00000 -0.00000 0.00000 0.00000 -2.94039 D38 -0.89265 0.00000 -0.00000 0.00000 0.00000 -0.89265 D39 1.15748 0.00000 -0.00000 0.00000 0.00000 1.15748 D40 -0.92715 0.00000 -0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98933 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 -0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 -0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 -0.00000 0.00000 0.00000 -3.06325 D57 -1.07253 0.00000 -0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 0.00000 1.06210 D62 -1.02574 -0.00000 -0.00000 0.00000 0.00000 -1.02574 D63 1.92717 -0.00000 -0.00000 0.00000 0.00000 1.92717 D64 -1.24576 -0.00000 0.00000 0.00000 0.00000 -1.24576 D65 -2.17268 0.00000 -0.00000 0.00000 0.00000 -2.17268 D66 0.93758 0.00000 0.00000 0.00000 0.00000 0.93758 D67 -0.11053 0.00000 -0.00000 0.00000 0.00000 -0.11053 D68 2.99972 0.00000 0.00000 0.00000 0.00000 2.99972 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 -0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 0.00000 0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 0.00000 0.00000 0.00314 D79 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D87 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12058 D90 0.02134 -0.00000 -0.00000 -0.00000 -0.00000 0.02134 D91 0.01990 -0.00000 -0.00000 -0.00000 -0.00000 0.01990 D92 -3.12138 -0.00000 -0.00000 -0.00000 -0.00000 -3.12138 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14086 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 -0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 0.00198 0.00000 -0.00000 0.00000 0.00000 0.00198 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D105 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 0.00000 0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.238883D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713772 2.562421 2 9 0 -3.569247 -1.143977 1.731341 3 9 0 -7.010170 -1.112393 -1.439009 4 8 0 -0.873668 0.291290 -1.258010 5 7 0 -2.131479 2.040653 0.731713 6 7 0 1.550475 -1.017443 0.229464 7 7 0 -1.824211 2.743513 -0.380936 8 7 0 -3.485761 3.761312 0.752677 9 7 0 8.661954 0.927507 -1.671016 10 6 0 -1.561458 -0.209431 -0.138600 11 6 0 -0.886583 -1.561865 0.255926 12 6 0 -1.438707 0.801549 1.026246 13 6 0 -3.038261 -0.457409 -0.476345 14 6 0 -0.805186 -2.513026 -0.941199 15 6 0 0.478585 -1.382889 0.865898 16 6 0 -3.968996 -0.908068 0.461423 17 6 0 -3.519366 -0.241653 -1.770112 18 6 0 2.652347 -0.968148 1.054873 19 6 0 -5.304110 -1.135617 0.170099 20 6 0 -4.850930 -0.455899 -2.113849 21 6 0 -3.122978 2.659216 1.391480 22 6 0 2.404349 -1.315400 2.360715 23 6 0 -5.722297 -0.899860 -1.131300 24 6 0 3.949170 -0.565485 0.491099 25 6 0 -2.666665 3.762966 -0.324906 26 6 0 5.113446 -0.519622 1.274040 27 6 0 4.035010 -0.215493 -0.865064 28 6 0 6.325585 -0.136927 0.724168 29 6 0 5.242197 0.168819 -1.426855 30 6 0 6.397485 0.210512 -0.633517 31 6 0 7.645534 0.605674 -1.205356 32 1 0 -1.526739 -2.011919 1.020645 33 1 0 -0.380804 1.026755 1.183431 34 1 0 -1.859967 0.400819 1.948013 35 1 0 -0.152245 -2.099636 -1.711261 36 1 0 -1.796752 -2.677377 -1.370588 37 1 0 -0.403608 -3.479040 -0.624264 38 1 0 -1.072810 1.246480 -1.314435 39 1 0 -2.815691 0.097163 -2.521982 40 1 0 -5.988980 -1.484034 0.933909 41 1 0 -5.210750 -0.284909 -3.122158 42 1 0 -3.536307 2.282128 2.316595 43 1 0 3.087456 -1.360508 3.196786 44 1 0 -2.681062 4.529545 -1.087651 45 1 0 5.079847 -0.785811 2.325205 46 1 0 3.137112 -0.249274 -1.471499 47 1 0 7.218652 -0.105641 1.339054 48 1 0 5.296540 0.437442 -2.476533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436827 0.000000 3 F 8.753217 4.678896 0.000000 4 O 4.610595 4.273447 6.297598 0.000000 5 N 5.075389 3.634322 6.201238 2.932807 0.000000 6 N 2.562361 5.336965 8.722239 3.130787 4.812587 7 N 5.930072 4.755990 6.548412 2.772398 1.351449 8 N 7.155927 5.002661 6.401402 4.786120 2.189792 9 N 9.352613 12.863489 15.806026 9.565743 11.113523 10 C 3.861215 2.898495 5.674052 1.406006 2.478961 11 C 2.833156 3.090011 6.369705 2.392979 3.841130 12 C 3.672097 2.970089 6.386067 2.407791 1.449849 13 C 5.017560 2.372172 4.139056 2.420127 2.919241 14 C 3.916359 4.081274 6.380549 2.822986 5.029282 15 C 1.749924 4.146205 7.840103 3.023647 4.307096 16 C 5.229509 1.352089 3.591953 3.738444 3.484893 17 C 6.259351 3.616193 3.612967 2.746997 3.659819 18 C 2.537978 6.260731 9.980204 4.400953 5.660593 19 C 6.536787 2.333944 2.345295 4.868714 4.524343 20 C 7.405306 4.111162 2.355570 4.136347 4.661052 21 C 5.958758 3.844338 6.111216 4.205504 1.342007 22 C 1.711966 6.009105 10.154421 5.140235 5.872859 23 C 7.497860 3.590255 1.341071 4.994407 5.001141 24 C 3.979085 7.641953 11.141434 5.201270 6.619981 25 C 7.072209 5.396378 6.623925 4.017220 2.090271 26 C 4.702261 8.717116 12.437607 6.550908 7.703121 27 C 4.977248 8.088765 11.096388 4.950389 6.757624 28 C 6.077373 9.996812 13.545229 7.479415 8.732918 29 C 6.294725 9.451941 12.319178 6.119421 7.907863 30 C 6.767011 10.332616 13.496818 7.298369 8.829298 31 C 8.191564 11.724196 14.757913 8.525163 10.069826 32 H 2.767125 2.330290 6.076764 3.305078 4.107619 33 H 3.270250 3.895953 7.443228 2.597009 2.072897 34 H 3.416064 2.314082 6.347150 3.356093 2.059650 35 H 4.385231 4.943753 6.933967 2.538191 5.198797 36 H 4.784497 3.887804 5.443673 3.110907 5.176053 37 H 3.821745 4.585048 7.064806 3.852009 5.940641 38 H 5.207852 4.606868 6.389996 0.977358 2.436845 39 H 6.469659 4.494333 4.497723 2.325245 3.851212 40 H 6.938358 2.570340 2.609920 5.841464 5.229208 41 H 8.360992 5.195092 2.599159 4.755769 5.453666 42 H 5.866357 3.475889 6.139630 4.881688 2.131595 43 H 2.446067 6.819539 11.113694 6.185802 6.699385 44 H 8.005340 6.397221 7.120119 4.610694 3.131567 45 H 4.432916 8.676853 12.666667 7.031636 7.907676 46 H 4.909962 7.485581 10.183975 4.052671 6.152720 47 H 6.775318 10.844851 14.532396 8.508110 9.612512 48 H 7.118628 9.940285 12.447230 6.291075 8.248551 6 7 8 9 10 6 N 0.000000 7 N 5.089782 0.000000 8 N 6.962322 2.254271 0.000000 9 N 7.613658 10.720161 12.707152 0.000000 10 C 3.236121 2.974499 4.501568 10.399955 0.000000 11 C 2.497268 4.452081 5.944637 10.054085 1.562109 12 C 3.588705 2.428991 3.609081 10.455354 1.547260 13 C 4.676356 3.424752 4.416827 11.842308 1.535094 14 C 3.025948 5.383634 7.030080 10.099339 2.553951 15 C 1.299056 4.887193 6.495511 8.873634 2.558866 16 C 5.525426 4.317837 4.703345 12.940538 2.577666 17 C 5.504856 3.703320 4.731736 12.237700 2.548779 18 C 1.377625 5.989787 7.754707 6.865811 4.444792 19 C 6.855860 5.240323 5.256016 14.237174 3.867888 20 C 6.839915 4.732890 5.278781 13.590730 3.844865 21 C 6.058817 2.198945 1.324499 12.298875 3.606747 22 C 2.315191 6.470869 7.940541 7.774516 4.816364 23 C 7.399914 5.388162 5.502544 14.509902 4.332982 24 C 2.454884 6.711322 8.606265 5.395748 5.557905 25 C 6.398743 1.323689 1.353553 11.755401 4.127485 26 C 3.746162 7.843347 9.620010 4.833160 6.829796 27 C 2.830906 6.581836 8.659911 4.833696 5.643424 28 C 4.880750 8.714205 10.557443 3.511202 7.934423 29 C 4.216565 7.593229 9.686776 3.511404 6.934868 30 C 5.074063 8.606752 10.592841 2.591969 7.985366 31 C 6.468613 9.743002 11.734465 1.163411 9.304357 32 H 3.329294 4.966594 6.102440 10.940508 2.143366 33 H 2.969619 2.734580 4.159821 9.483100 2.160987 34 H 4.073818 3.303558 3.919815 11.139371 2.194416 35 H 2.799431 5.293518 7.178721 9.319620 2.834082 36 H 4.064417 5.510555 6.986968 11.066616 2.768378 37 H 3.256801 6.387291 7.988638 10.133991 3.502403 38 H 3.793493 1.917586 4.052119 9.746513 1.934177 39 H 5.279792 3.545459 4.959675 11.539061 2.710648 40 H 7.586655 6.078345 5.814861 15.074848 4.730523 41 H 7.581830 5.306061 5.861897 14.000989 4.714303 42 H 6.412381 3.228129 2.153226 12.904790 4.016948 43 H 3.359316 7.332636 8.684117 7.746324 5.836281 44 H 7.099983 2.103223 2.150471 11.915494 4.961058 45 H 4.111234 8.212511 9.824399 5.633536 7.107002 46 H 2.449647 5.895832 8.055694 5.652301 4.884134 47 H 5.847290 9.635840 11.396562 3.494430 8.904188 48 H 4.844802 7.772682 9.929990 3.495001 7.274373 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531156 3.906225 3.070550 0.000000 15 C 1.505916 2.910926 3.876382 2.488147 0.000000 16 C 3.157681 3.105507 1.395984 3.814830 4.491106 17 C 3.574820 3.638272 1.397084 3.634970 4.922863 18 C 3.676253 4.457507 5.915108 4.280827 2.221027 19 C 4.438873 4.407600 2.451923 4.834517 5.829652 20 C 4.749215 4.804647 2.442783 4.687742 6.175915 21 C 4.910038 2.533987 3.634460 6.129081 5.439311 22 C 3.914219 4.585996 6.197343 4.757947 2.438770 23 C 5.074128 5.089100 2.797995 5.178458 6.532462 24 C 4.942933 5.584298 7.054915 5.333694 3.585189 25 C 5.644457 3.479006 4.239409 6.575181 6.147393 26 C 6.174397 6.688618 8.337749 6.626549 4.732203 27 C 5.224119 5.879881 7.088074 5.358354 4.123979 28 C 7.366483 7.826636 9.445928 7.698519 5.979960 29 C 6.587030 7.145106 8.358327 6.633175 5.509674 30 C 7.549177 8.031815 9.460662 7.706543 6.310353 31 C 8.923597 9.356380 10.761277 9.011700 7.720727 32 H 1.094141 2.814851 2.634802 2.149553 2.107356 33 H 2.795896 1.092971 3.466941 4.150205 2.577937 34 H 2.768170 1.089816 2.828859 4.236815 3.133913 35 H 2.167550 4.191158 3.542741 1.090972 2.748348 36 H 2.172170 4.239804 2.696159 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787455 3.751567 39 H 3.767042 3.870680 2.131130 3.654325 4.951821 40 H 5.147832 5.092878 3.427757 5.607724 6.468714 41 H 5.633870 5.711213 3.427796 5.397229 7.034108 42 H 5.103301 2.873507 3.943809 6.408256 5.626387 43 H 4.947948 5.465518 7.199437 5.796885 3.498535 44 H 6.490811 4.462057 5.036963 7.289593 6.982592 45 H 6.362583 6.833634 8.594196 6.948833 4.863917 46 H 4.571325 5.317995 6.258505 4.576844 3.717024 47 H 8.305937 8.710379 10.422268 8.681995 6.876317 48 H 7.049437 7.600367 8.618029 6.949358 6.139881 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648155 6.826300 0.000000 19 C 1.385344 2.783685 8.007251 0.000000 20 C 2.759400 1.391805 8.161027 2.425656 0.000000 21 C 3.782363 4.309040 6.828283 4.544212 4.997708 22 C 6.662789 7.301168 1.373794 8.015700 8.567353 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925629 7.810055 1.470282 9.276383 9.178209 25 C 4.912529 4.341969 7.251146 5.585451 5.076431 26 C 9.126993 9.158033 2.511219 10.493980 10.524764 27 C 8.142686 7.608442 2.482822 9.441258 8.976480 28 C 10.326766 10.156548 3.780605 11.685640 11.535622 29 C 9.464215 8.777887 3.762844 10.745995 10.135751 30 C 10.483990 9.992009 4.273870 11.806150 11.364961 31 C 11.830759 11.211239 5.702409 13.138388 12.574335 32 H 2.737853 3.859110 4.307596 3.969870 4.826645 33 H 4.140043 4.492532 3.632653 5.471895 5.749117 34 H 2.893291 4.121993 4.799244 4.169380 5.116497 35 H 4.550602 3.846176 4.098475 5.568712 4.994156 36 H 3.347441 3.009945 5.347785 4.129443 3.849078 37 H 4.527759 4.636980 4.296852 5.489768 5.580046 38 H 4.022890 2.899624 4.939128 5.077611 4.220350 39 H 3.352806 1.084095 6.620288 3.867723 2.148173 40 H 2.152978 3.867071 8.657557 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715674 4.803221 7.103216 4.406081 5.371579 43 H 7.581585 8.340983 2.220599 8.923552 9.593703 44 H 5.798796 4.892119 7.953633 6.368388 5.533178 45 H 9.239599 9.540135 2.745860 10.611003 10.882756 46 H 7.393711 6.663176 2.671017 8.644921 8.016490 47 H 11.250671 11.179912 4.655730 12.619305 12.558663 48 H 9.812856 8.870197 4.630148 11.038702 10.193171 21 22 23 24 25 21 C 0.000000 22 C 6.876651 0.000000 23 C 5.078179 8.854898 0.000000 24 C 7.824619 2.538564 9.812301 0.000000 25 C 2.091044 7.662738 5.632860 7.947995 0.000000 26 C 8.829354 3.025448 11.106015 1.403795 9.023709 27 C 8.036960 3.778161 9.784901 1.403225 7.812321 28 C 9.876187 4.409442 12.213775 2.425971 9.857499 29 C 9.171764 4.960038 11.020416 2.426864 8.756843 30 C 10.036732 5.219097 12.180716 2.803780 9.740328 31 C 11.265941 6.624002 13.452547 4.232337 10.820588 32 H 4.950253 4.211220 4.844611 5.688424 6.038149 33 H 3.198083 3.824757 6.131996 4.665107 3.871317 34 H 2.646750 4.615206 5.107986 6.066499 4.137748 35 H 6.410845 4.871569 5.727242 4.901593 6.527971 36 H 6.153627 5.781596 4.315869 6.398562 6.582418 37 H 7.009735 4.634227 5.932765 5.355326 7.593267 38 H 3.677090 5.671030 5.124261 5.635907 3.138829 39 H 4.687614 7.285937 3.372894 7.435126 4.276385 40 H 5.058642 8.515409 2.162745 9.990327 6.336672 41 H 5.779238 9.439996 2.145544 9.850811 5.539159 42 H 1.081145 6.945181 5.176059 8.214237 3.150664 43 H 7.614907 1.080595 9.826305 2.948789 8.471258 44 H 3.136799 8.480331 6.223299 8.509509 1.081494 45 H 8.945747 2.727639 11.342255 2.165853 9.366051 46 H 7.472930 4.044679 8.889776 2.147375 7.148187 47 H 10.704975 5.068019 13.198545 3.408812 10.744970 48 H 9.528173 5.902219 11.180912 3.410001 8.893888 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141343 8.078520 7.520929 8.394568 33 H 5.708439 5.023835 6.822077 6.258418 7.064896 34 H 7.066113 6.560792 8.293988 7.866657 8.653672 35 H 6.255875 4.668956 7.193458 5.858906 7.028320 36 H 7.707192 6.350266 8.764375 7.592813 8.719444 37 H 6.542140 5.514532 7.633481 6.769501 7.737426 38 H 6.934629 5.331896 7.797818 6.407285 7.572462 39 H 8.812572 7.055156 9.703361 8.132281 9.405411 40 H 11.149424 10.262840 12.389803 11.595020 12.599716 41 H 11.223666 9.517530 12.161544 10.599247 11.882336 42 H 9.151773 8.584049 10.278354 9.774540 10.567638 43 H 2.916964 4.325222 4.253995 5.325393 5.300530 44 H 9.582590 8.226211 10.304288 9.050361 10.063811 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872975 2.146667 3.397595 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384850 3.251647 0.000000 34 H 10.016998 2.606215 1.778850 0.000000 35 H 8.269220 3.059450 4.266826 4.749618 0.000000 36 H 9.998124 2.496746 4.716834 4.526853 1.776020 37 H 9.044957 2.473781 4.854943 4.877591 1.774120 38 H 8.742542 4.034329 2.601247 3.460971 3.493051 39 H 10.556008 4.319703 4.530221 4.581099 3.546426 40 H 13.958628 4.494195 6.149632 4.650788 6.437652 41 H 13.028864 5.806662 6.602041 6.115930 5.556288 42 H 11.842643 4.914946 3.580115 2.546624 6.846558 43 H 6.634817 5.143026 4.667060 5.398028 5.927132 44 H 11.047588 6.969083 4.766396 5.189973 7.122489 45 H 4.580812 6.844866 5.865812 7.050630 6.737505 46 H 4.596481 5.573975 4.588315 6.089867 3.781692 47 H 2.676233 8.956402 7.684938 9.113103 8.222564 48 H 2.676185 8.049022 6.780476 8.413889 6.059015 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990476 4.822313 0.000000 39 H 3.172068 4.712611 2.411791 0.000000 40 H 4.930471 6.132237 6.056359 4.951074 0.000000 41 H 4.521867 6.288923 4.768183 2.498500 4.300607 42 H 6.420130 7.187037 4.508410 5.357722 4.702277 43 H 6.815464 5.592506 6.667481 8.347230 9.355082 44 H 7.266483 8.339002 3.662843 4.660626 7.154869 45 H 8.032716 6.783887 7.431848 9.306684 11.177752 46 H 5.499898 4.866815 4.470502 6.054700 9.518202 47 H 9.758765 8.563486 8.810083 10.753453 13.285543 48 H 7.825599 7.159708 6.524847 8.119491 11.945131 41 42 43 44 45 41 H 0.000000 42 H 6.242874 0.000000 43 H 10.485523 7.610372 0.000000 44 H 5.806678 4.167878 9.291120 0.000000 45 H 11.654229 9.146061 2.249345 10.006612 0.000000 46 H 8.509568 8.080357 4.798978 7.538939 4.298494 47 H 13.206990 11.060116 4.700281 11.197240 2.451451 48 H 10.551861 10.217442 6.348167 9.072840 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478871 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741433 0.0622861 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2517188505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3389 443. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3108 383. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 2 cycles NFock= 2 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000491 -0.000003136 -0.000002152 2 9 0.000000240 -0.000002314 -0.000000783 3 9 -0.000000174 0.000001435 -0.000000244 4 8 -0.000000290 0.000001419 0.000000595 5 7 -0.000000095 -0.000001030 0.000003098 6 7 0.000000100 -0.000000251 -0.000001445 7 7 -0.000000139 0.000000395 0.000003789 8 7 -0.000000007 -0.000001135 0.000005274 9 7 -0.000000242 0.000002411 -0.000000032 10 6 -0.000000001 0.000000098 0.000000093 11 6 0.000000131 -0.000000398 -0.000001705 12 6 0.000000127 -0.000001317 0.000001307 13 6 -0.000000059 0.000000411 -0.000000014 14 6 -0.000000022 0.000001106 -0.000002842 15 6 0.000000099 -0.000001095 -0.000001562 16 6 0.000000098 -0.000000762 -0.000000454 17 6 -0.000000165 0.000002001 0.000000404 18 6 0.000000199 -0.000001229 -0.000001388 19 6 0.000000145 -0.000000462 -0.000000478 20 6 -0.000000305 0.000002361 0.000000221 21 6 0.000000130 -0.000001929 0.000003738 22 6 0.000000379 -0.000002786 -0.000001821 23 6 -0.000000138 0.000001082 -0.000000105 24 6 0.000000087 -0.000000434 -0.000001189 25 6 -0.000000293 0.000000354 0.000005049 26 6 0.000000251 -0.000001364 -0.000001231 27 6 -0.000000077 0.000001236 -0.000000781 28 6 0.000000154 -0.000000576 -0.000001185 29 6 -0.000000055 0.000001966 -0.000000327 30 6 -0.000000033 0.000001064 -0.000000629 31 6 -0.000000476 0.000001713 -0.000000104 32 1 0.000000258 -0.000001347 -0.000002145 33 1 0.000000141 -0.000001495 0.000001436 34 1 0.000000276 -0.000002486 0.000000859 35 1 -0.000000153 0.000002075 -0.000002446 36 1 -0.000000081 0.000001577 -0.000002909 37 1 0.000000069 0.000000717 -0.000004104 38 1 -0.000000268 0.000001517 0.000001814 39 1 -0.000000351 0.000002973 0.000000623 40 1 0.000000195 -0.000001436 -0.000000854 41 1 -0.000000441 0.000003583 0.000000513 42 1 0.000000241 -0.000003023 0.000003389 43 1 0.000000545 -0.000003814 -0.000002008 44 1 -0.000000356 0.000001194 0.000006077 45 1 0.000000326 -0.000002671 -0.000001562 46 1 -0.000000228 0.000001923 -0.000000644 47 1 0.000000170 -0.000001360 -0.000001057 48 1 -0.000000404 0.000003236 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001643 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 0.000000040 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 36 Trust test= 0.00D+00 RLast= 1.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00041 0.00198 0.00319 0.00361 0.00513 Eigenvalues --- 0.00538 0.00986 0.01289 0.01349 0.01488 Eigenvalues --- 0.01762 0.01800 0.01884 0.02015 0.02062 Eigenvalues --- 0.02119 0.02129 0.02143 0.02159 0.02169 Eigenvalues --- 0.02174 0.02186 0.02203 0.02209 0.02229 Eigenvalues --- 0.02236 0.02261 0.02267 0.02280 0.02426 Eigenvalues --- 0.02463 0.02505 0.02942 0.03843 0.04131 Eigenvalues --- 0.04649 0.04894 0.05063 0.05326 0.05510 Eigenvalues --- 0.05591 0.05680 0.05745 0.05841 0.06415 Eigenvalues --- 0.06733 0.07892 0.08889 0.09290 0.12390 Eigenvalues --- 0.13823 0.15016 0.15491 0.15914 0.15991 Eigenvalues --- 0.15999 0.16004 0.16005 0.16006 0.16010 Eigenvalues --- 0.16066 0.16096 0.16233 0.16480 0.16948 Eigenvalues --- 0.17781 0.18556 0.19515 0.20840 0.22000 Eigenvalues --- 0.22508 0.22604 0.23348 0.23548 0.24004 Eigenvalues --- 0.24176 0.24549 0.24611 0.24764 0.24969 Eigenvalues --- 0.25042 0.25539 0.25898 0.26273 0.26344 Eigenvalues --- 0.27422 0.28239 0.29238 0.30437 0.31693 Eigenvalues --- 0.31760 0.32815 0.33418 0.34362 0.34444 Eigenvalues --- 0.34514 0.34543 0.34620 0.34828 0.35188 Eigenvalues --- 0.35383 0.35401 0.35442 0.35475 0.35503 Eigenvalues --- 0.35543 0.35615 0.35874 0.36009 0.36392 Eigenvalues --- 0.37762 0.40931 0.41091 0.41692 0.42213 Eigenvalues --- 0.42831 0.43305 0.44491 0.45400 0.45814 Eigenvalues --- 0.46444 0.46944 0.47074 0.47534 0.47592 Eigenvalues --- 0.47787 0.48336 0.49918 0.51044 0.51818 Eigenvalues --- 0.53142 0.53542 0.55287 0.56612 0.60888 Eigenvalues --- 0.63809 0.65383 1.25673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.75074167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.14300531D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53602 -0.00000 0.00000 -0.00000 -0.00000 2.53602 R10 2.45486 0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 -0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86956 -0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92019 -0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 -0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 -0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 -0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 -0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D5 -2.80482 -0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72555 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00001 -0.00001 -0.98122 D11 1.10597 -0.00000 0.00000 -0.00001 -0.00001 1.10596 D12 -3.11945 -0.00000 0.00000 -0.00001 -0.00001 -3.11946 D13 2.12778 -0.00000 0.00000 -0.00001 -0.00001 2.12777 D14 -2.06823 -0.00000 0.00000 -0.00001 -0.00001 -2.06824 D15 -0.01047 -0.00000 0.00000 -0.00001 -0.00001 -0.01048 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12058 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13712 -0.00000 0.00000 -0.00000 -0.00000 -3.13712 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92454 0.00000 0.00000 -0.00001 -0.00001 -0.92455 D31 1.24659 0.00000 0.00000 -0.00001 -0.00001 1.24659 D32 -2.98885 0.00000 0.00000 -0.00001 -0.00001 -2.98886 D33 -2.99464 -0.00000 0.00000 -0.00001 -0.00001 -2.99465 D34 -0.82351 -0.00000 0.00000 -0.00001 -0.00001 -0.82351 D35 1.22423 -0.00000 0.00000 -0.00001 -0.00001 1.22423 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00001 1.17166 D37 -2.94039 -0.00000 0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89265 -0.00000 0.00000 -0.00001 -0.00001 -0.89265 D39 1.15748 -0.00000 0.00000 -0.00000 -0.00000 1.15748 D40 -0.92715 -0.00000 0.00000 -0.00000 -0.00000 -0.92715 D41 -3.02719 -0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 -0.00000 -2.01310 D52 -0.98933 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97542 D56 -3.06325 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06209 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92717 -0.00000 0.00000 -0.00002 -0.00002 1.92715 D64 -1.24576 -0.00000 0.00000 -0.00002 -0.00002 -1.24578 D65 -2.17268 -0.00000 0.00000 -0.00002 -0.00002 -2.17270 D66 0.93758 -0.00000 0.00000 -0.00002 -0.00002 0.93756 D67 -0.11053 -0.00000 0.00000 -0.00002 -0.00002 -0.11055 D68 2.99972 -0.00000 0.00000 -0.00002 -0.00002 2.99971 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 0.00000 0.00000 0.00000 3.13561 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D87 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12058 0.00000 0.00000 -0.00000 -0.00000 -3.12058 D90 0.02134 0.00000 0.00000 -0.00001 -0.00001 0.02133 D91 0.01990 0.00000 0.00000 -0.00001 -0.00001 0.01989 D92 -3.12138 -0.00000 0.00000 -0.00001 -0.00001 -3.12139 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D112 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 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 0.000027 0.000004 NO Predicted change in Energy=-4.449517D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751645 -1.713732 2.562431 2 9 0 -3.569257 -1.143995 1.731332 3 9 0 -7.010157 -1.112409 -1.439043 4 8 0 -0.873668 0.291310 -1.257991 5 7 0 -2.131503 2.040654 0.731733 6 7 0 1.550480 -1.017435 0.229465 7 7 0 -1.824226 2.743527 -0.380905 8 7 0 -3.485801 3.761300 0.752692 9 7 0 8.661971 0.927444 -1.671043 10 6 0 -1.561460 -0.209421 -0.138588 11 6 0 -0.886578 -1.561853 0.255933 12 6 0 -1.438724 0.801553 1.026263 13 6 0 -3.038260 -0.457406 -0.476345 14 6 0 -0.805177 -2.513010 -0.941195 15 6 0 0.478590 -1.382871 0.865903 16 6 0 -3.968998 -0.908079 0.461413 17 6 0 -3.519356 -0.241642 -1.770114 18 6 0 2.652352 -0.968132 1.054874 19 6 0 -5.304108 -1.135635 0.170078 20 6 0 -4.850917 -0.455894 -2.113862 21 6 0 -3.123017 2.659202 1.391490 22 6 0 2.404353 -1.315365 2.360720 23 6 0 -5.722288 -0.899870 -1.131323 24 6 0 3.949177 -0.565482 0.491094 25 6 0 -2.666690 3.762972 -0.324879 26 6 0 5.113452 -0.519607 1.274036 27 6 0 4.035021 -0.215517 -0.865076 28 6 0 6.325593 -0.136928 0.724159 29 6 0 5.242211 0.168778 -1.426872 30 6 0 6.397497 0.210483 -0.633533 31 6 0 7.645548 0.605626 -1.205378 32 1 0 -1.526731 -2.011913 1.020651 33 1 0 -0.380823 1.026766 1.183457 34 1 0 -1.859988 0.400815 1.948025 35 1 0 -0.152241 -2.099612 -1.711258 36 1 0 -1.796743 -2.677368 -1.370583 37 1 0 -0.403590 -3.479021 -0.624264 38 1 0 -1.072812 1.246500 -1.314411 39 1 0 -2.815678 0.097185 -2.521976 40 1 0 -5.988982 -1.484062 0.933879 41 1 0 -5.210731 -0.284899 -3.122172 42 1 0 -3.536355 2.282102 2.316596 43 1 0 3.087460 -1.360463 3.196792 44 1 0 -2.681083 4.529557 -1.087617 45 1 0 5.079848 -0.785774 2.325207 46 1 0 3.137124 -0.249308 -1.471512 47 1 0 7.218659 -0.105633 1.339046 48 1 0 5.296556 0.437380 -2.476555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753225 4.678896 0.000000 4 O 4.610582 4.273448 6.297595 0.000000 5 N 5.075373 3.634326 6.201237 2.932807 0.000000 6 N 2.562361 5.336978 8.722239 3.130788 4.812606 7 N 5.930051 4.755997 6.548418 2.772401 1.351449 8 N 7.155913 5.002662 6.401393 4.786117 2.189792 9 N 9.352613 12.863513 15.806025 9.565756 11.113579 10 C 3.861206 2.898496 5.674052 1.406006 2.478960 11 C 2.833157 3.090012 6.369706 2.392979 3.841130 12 C 3.672083 2.970093 6.386067 2.407790 1.449849 13 C 5.017559 2.372172 4.139056 2.420125 2.919241 14 C 3.916367 4.081267 6.380542 2.822989 5.029283 15 C 1.749924 4.146214 7.840105 3.023642 4.307099 16 C 5.229515 1.352089 3.591953 3.738443 3.484894 17 C 6.259349 3.616193 3.612967 2.746994 3.659816 18 C 2.537978 6.260746 9.980206 4.400949 5.660607 19 C 6.536796 2.333944 2.345295 4.868712 4.524344 20 C 7.405307 4.111162 2.355570 4.136344 4.661049 21 C 5.958747 3.844337 6.111205 4.205501 1.342006 22 C 1.711965 6.009119 10.154427 5.140223 5.872857 23 C 7.497866 3.590255 1.341071 4.994405 5.001140 24 C 3.979085 7.641971 11.141434 5.201271 6.620009 25 C 7.072189 5.396383 6.623926 4.017220 2.090271 26 C 4.702260 8.717133 12.437608 6.550904 7.703142 27 C 4.977248 8.088785 11.096387 4.950402 6.757671 28 C 6.077372 9.996832 13.545229 7.479416 8.732949 29 C 6.294725 9.451962 12.319176 6.119436 7.907917 30 C 6.767010 10.332637 13.496817 7.298378 8.829344 31 C 8.191563 11.724219 14.757911 8.525175 10.069878 32 H 2.767128 2.330293 6.076772 3.305078 4.107618 33 H 3.270227 3.895957 7.443228 2.597010 2.072897 34 H 3.416055 2.314086 6.347150 3.356093 2.059650 35 H 4.385240 4.943746 6.933951 2.538192 5.198797 36 H 4.784503 3.887791 5.443663 3.110915 5.176053 37 H 3.821759 4.585045 7.064803 3.852010 5.940642 38 H 5.207833 4.606870 6.389996 0.977358 2.436844 39 H 6.469653 4.494334 4.497723 2.325241 3.851206 40 H 6.938371 2.570339 2.609920 5.841463 5.229210 41 H 8.360993 5.195092 2.599159 4.755765 5.453661 42 H 5.866351 3.475882 6.139611 4.881683 2.131595 43 H 2.446067 6.819554 11.113702 6.185789 6.699380 44 H 8.005319 6.397227 7.120123 4.610695 3.131567 45 H 4.432913 8.676868 12.666668 7.031626 7.907682 46 H 4.909963 7.485601 10.183973 4.052691 6.152775 47 H 6.775316 10.844870 14.532397 8.508108 9.612538 48 H 7.118629 9.940307 12.447227 6.291097 8.248616 6 7 8 9 10 6 N 0.000000 7 N 5.089796 0.000000 8 N 6.962342 2.254271 0.000000 9 N 7.613658 10.720211 12.707226 0.000000 10 C 3.236128 2.974502 4.501566 10.399972 0.000000 11 C 2.497268 4.452083 5.944636 10.054085 1.562110 12 C 3.588725 2.428991 3.609081 10.455398 1.547260 13 C 4.676359 3.424757 4.416822 11.842319 1.535094 14 C 3.025940 5.383639 7.030076 10.099321 2.553951 15 C 1.299056 4.887192 6.495514 8.873634 2.558865 16 C 5.525432 4.317844 4.703342 12.940552 2.577666 17 C 5.504853 3.703323 4.731726 12.237700 2.548778 18 C 1.377625 5.989793 7.754725 6.865810 4.444795 19 C 6.855865 5.240330 5.256011 14.237183 3.867888 20 C 6.839912 4.732895 5.278769 13.590727 3.844864 21 C 6.058839 2.198944 1.324499 12.298944 3.606743 22 C 2.315191 6.470857 7.940541 7.774515 4.816361 23 C 7.399914 5.388168 5.502536 14.509903 4.332982 24 C 2.454884 6.711341 8.606298 5.395748 5.557913 25 C 6.398759 1.323689 1.353553 11.755464 4.127486 26 C 3.746162 7.843357 9.620037 4.833160 6.829800 27 C 2.830907 6.581879 8.659966 4.833696 5.643440 28 C 4.880750 8.714226 10.557483 3.511202 7.934431 29 C 4.216566 7.593280 9.686842 3.511403 6.934886 30 C 5.074064 8.606792 10.592899 2.591969 7.985380 31 C 6.468613 9.743048 11.734532 1.163411 9.304373 32 H 3.329293 4.966596 6.102439 10.940507 2.143367 33 H 2.969645 2.734576 4.159822 9.483152 2.160988 34 H 4.073840 3.303558 3.919815 11.139417 2.194416 35 H 2.799424 5.293521 7.178716 9.319604 2.834080 36 H 4.064410 5.510564 6.986964 11.066600 2.768380 37 H 3.256786 6.387295 7.988635 10.133957 3.502404 38 H 3.793497 1.917588 4.052117 9.746537 1.934177 39 H 5.279786 3.545460 4.959663 11.539058 2.710646 40 H 7.586661 6.078352 5.814858 15.074860 4.730523 41 H 7.581824 5.306064 5.861884 14.000979 4.714302 42 H 6.412406 3.228129 2.153225 12.904864 4.016943 43 H 3.359316 7.332620 8.684115 7.746322 5.836277 44 H 7.099997 2.103223 2.150471 11.915556 4.961060 45 H 4.111233 8.212506 9.824410 5.633536 7.107000 46 H 2.449649 5.895886 8.055755 5.652300 4.884154 47 H 5.847290 9.635855 11.396598 3.494429 8.904194 48 H 4.844803 7.772747 9.930070 3.495001 7.274395 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527008 2.530084 0.000000 14 C 1.531156 3.906226 3.070546 0.000000 15 C 1.505915 2.910930 3.876383 2.488147 0.000000 16 C 3.157682 3.105509 1.395983 3.814823 4.491111 17 C 3.574821 3.638270 1.397084 3.634967 4.922861 18 C 3.676253 4.457522 5.915110 4.280823 2.221027 19 C 4.438874 4.407601 2.451923 4.834509 5.829656 20 C 4.749216 4.804646 2.442783 4.687738 6.175915 21 C 4.910036 2.533987 3.634452 6.129077 5.439316 22 C 3.914220 4.585996 6.197343 4.757949 2.438770 23 C 5.074129 5.089100 2.797995 5.178451 6.532464 24 C 4.942932 5.584323 7.054919 5.333685 3.585189 25 C 5.644458 3.479006 4.239410 6.575182 6.147393 26 C 6.174396 6.688637 8.337752 6.626543 4.732203 27 C 5.224119 5.879921 7.088083 5.358337 4.123979 28 C 7.366483 7.826662 9.445933 7.698510 5.979960 29 C 6.587030 7.145150 8.358337 6.633157 5.509675 30 C 7.549177 8.031852 9.460671 7.706529 6.310353 31 C 8.923597 9.356421 10.761286 9.011684 7.720727 32 H 1.094141 2.814848 2.634807 2.149553 2.107356 33 H 2.795897 1.092971 3.466941 4.150210 2.577941 34 H 2.768171 1.089816 2.828858 4.236814 3.133922 35 H 2.167550 4.191160 3.542732 1.090972 2.748349 36 H 2.172170 4.239804 2.696155 1.092973 3.443070 37 H 2.164153 4.703091 4.011673 1.093112 2.718950 38 H 3.222966 2.410523 2.732880 3.787458 3.751561 39 H 3.767042 3.870677 2.131131 3.654326 4.951816 40 H 5.147833 5.092879 3.427757 5.607715 6.468720 41 H 5.633871 5.711211 3.427796 5.397226 7.034106 42 H 5.103297 2.873507 3.943796 6.408248 5.626395 43 H 4.947948 5.465515 7.199437 5.796889 3.498536 44 H 6.490813 4.462057 5.036966 7.289596 6.982591 45 H 6.362581 6.833641 8.594195 6.948831 4.863916 46 H 4.571325 5.318042 6.258516 4.576824 3.717025 47 H 8.305936 8.710401 10.422272 8.681987 6.876317 48 H 7.049438 7.600418 8.618041 6.949336 6.139881 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648163 6.826296 0.000000 19 C 1.385344 2.783685 8.007258 0.000000 20 C 2.759400 1.391805 8.161024 2.425656 0.000000 21 C 3.782357 4.309028 6.828305 4.544204 4.997695 22 C 6.662796 7.301164 1.373794 8.015709 8.567352 23 C 2.368734 2.386258 8.655559 1.387120 1.386285 24 C 7.925638 7.810052 1.470282 9.276390 9.178205 25 C 4.912532 4.341967 7.251156 5.585454 5.076429 26 C 9.127002 9.158029 2.511219 10.493987 10.524759 27 C 8.142698 7.608442 2.482822 9.441265 8.976477 28 C 10.326777 10.156544 3.780605 11.685649 11.535618 29 C 9.464228 8.777888 3.762844 10.746003 10.135748 30 C 10.484003 9.992008 4.273870 11.806159 11.364957 31 C 11.830773 11.211239 5.702409 13.138397 12.574331 32 H 2.737858 3.859117 4.307596 3.969877 4.826653 33 H 4.140045 4.492530 3.632672 5.471896 5.749116 34 H 2.893293 4.121991 4.799265 4.169382 5.116496 35 H 4.550591 3.846165 4.098472 5.568699 4.994142 36 H 3.347429 3.009947 5.347782 4.129430 3.849076 37 H 4.527756 4.636981 4.296842 5.489765 5.580046 38 H 4.022891 2.899622 4.939124 5.077611 4.220349 39 H 3.352806 1.084095 6.620279 3.867723 2.148173 40 H 2.152978 3.867071 8.657567 1.083442 3.411898 41 H 3.843479 2.165798 8.929870 3.401673 1.084156 42 H 3.715661 4.803204 7.103243 4.406066 5.371560 43 H 7.581593 8.340979 2.220599 8.923563 9.593702 44 H 5.798801 4.892120 7.953639 6.368394 5.533180 45 H 9.239606 9.540128 2.745859 10.611010 10.882750 46 H 7.393723 6.663178 2.671017 8.644928 8.016488 47 H 11.250681 11.179908 4.655729 12.619314 12.558659 48 H 9.812870 8.870200 4.630148 11.038710 10.193169 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078168 8.854902 0.000000 24 C 7.824655 2.538564 9.812302 0.000000 25 C 2.091044 7.662729 5.632861 7.948020 0.000000 26 C 8.829385 3.025447 11.106017 1.403795 9.023725 27 C 8.037014 3.778161 9.784902 1.403225 7.812369 28 C 9.876229 4.409441 12.213777 2.425971 9.857528 29 C 9.171827 4.960038 11.020417 2.426864 8.756902 30 C 10.036789 5.219096 12.180717 2.803780 9.740377 31 C 11.266006 6.624001 13.452548 4.232337 10.820646 32 H 4.950249 4.211221 4.844619 5.688423 6.038150 33 H 3.198085 3.824753 6.131996 4.665139 3.871316 34 H 2.646750 4.615213 5.107987 6.066528 4.137748 35 H 6.410840 4.871573 5.727227 4.901585 6.527970 36 H 6.153619 5.781598 4.315860 6.398554 6.582422 37 H 7.009731 4.634230 5.932763 5.355307 7.593268 38 H 3.677086 5.671016 5.124261 5.635912 3.138829 39 H 4.687601 7.285928 3.372894 7.435118 4.276380 40 H 5.058636 8.515422 2.162745 9.990337 6.336676 41 H 5.779223 9.439993 2.145544 9.850803 5.539155 42 H 1.081145 6.945194 5.176041 8.214279 3.150664 43 H 7.614910 1.080595 9.826311 2.948788 8.471245 44 H 3.136799 8.480318 6.223304 8.509530 1.081494 45 H 8.945763 2.727637 11.342256 2.165852 9.366050 46 H 7.472989 4.044679 8.889777 2.147375 7.148245 47 H 10.705013 5.068018 13.198547 3.408812 10.744993 48 H 9.528246 5.902219 11.180913 3.410001 8.893962 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427778 0.000000 30 C 2.412597 2.411718 1.403278 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141342 8.078519 7.520928 8.394567 33 H 5.708462 5.023886 6.822108 6.258472 7.064942 34 H 7.066137 6.560832 8.294019 7.866702 8.653712 35 H 6.255870 4.668940 7.193450 5.858889 7.028307 36 H 7.707187 6.350253 8.764366 7.592798 8.719432 37 H 6.542127 5.514501 7.633462 6.769467 7.737397 38 H 6.934627 5.331918 7.797823 6.407312 7.572480 39 H 8.812561 7.055152 9.703352 8.132278 9.405406 40 H 11.149436 10.262849 12.389815 11.595030 12.599727 41 H 11.223657 9.517522 12.161535 10.599238 11.882327 42 H 9.151812 8.584105 10.278404 9.774605 10.567700 43 H 2.916963 4.325222 4.253994 5.325392 5.300529 44 H 9.582601 8.226257 10.304311 9.050419 10.063857 45 H 1.084866 3.405108 2.129844 3.875000 3.388638 46 H 3.393666 1.084032 3.872975 2.146667 3.397595 47 H 2.146508 3.873729 1.084726 3.410565 2.159931 48 H 3.875085 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794765 0.000000 33 H 8.384899 3.251643 0.000000 34 H 10.017041 2.606212 1.778850 0.000000 35 H 8.269205 3.059451 4.266833 4.749620 0.000000 36 H 9.998110 2.496745 4.716837 4.526850 1.776020 37 H 9.044925 2.473782 4.854946 4.877592 1.774119 38 H 8.742564 4.034329 2.601245 3.460970 3.493051 39 H 10.556003 4.319709 4.530218 4.581096 3.546418 40 H 13.958640 4.494201 6.149634 4.650790 6.437639 41 H 13.028854 5.806670 6.602038 6.115928 5.556274 42 H 11.842712 4.914940 3.580119 2.546624 6.846551 43 H 6.634816 5.143028 4.667052 5.398033 5.927137 44 H 11.047643 6.969086 4.766394 5.189974 7.122489 45 H 4.580812 6.844865 5.865819 7.050644 6.737505 46 H 4.596481 5.573974 4.588374 6.089911 3.781670 47 H 2.676232 8.956401 7.684963 9.113131 8.222559 48 H 2.676184 8.049021 6.780539 8.413939 6.058993 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990485 4.822314 0.000000 39 H 3.172077 4.712613 2.411788 0.000000 40 H 4.930456 6.132232 6.056360 4.951074 0.000000 41 H 4.521867 6.288924 4.768181 2.498500 4.300607 42 H 6.420115 7.187031 4.508406 5.357706 4.702263 43 H 6.815467 5.592512 6.667464 8.347220 9.355098 44 H 7.266491 8.339004 3.662845 4.660625 7.154876 45 H 8.032714 6.783882 7.431836 9.306671 11.177764 46 H 5.499882 4.866778 4.470535 6.054699 9.518210 47 H 9.758759 8.563470 8.810084 10.753443 13.285556 48 H 7.825581 7.159668 6.524884 8.119492 11.945140 41 42 43 44 45 41 H 0.000000 42 H 6.242854 0.000000 43 H 10.485519 7.610385 0.000000 44 H 5.806678 4.167878 9.291103 0.000000 45 H 11.654219 9.146086 2.249342 10.006606 0.000000 46 H 8.509561 8.080415 4.798978 7.538995 4.298494 47 H 13.206980 11.060163 4.700279 11.197257 2.451451 48 H 10.551852 10.217515 6.348166 9.072916 4.959837 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478871 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741436 0.0622858 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2510413297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2136. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2342 2256. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1449 725. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000340 -0.000003124 -0.000002130 2 9 0.000000370 -0.000002296 -0.000000791 3 9 -0.000000132 0.000001421 -0.000000193 4 8 -0.000000076 0.000001528 0.000000562 5 7 0.000000308 -0.000001053 0.000002562 6 7 0.000000161 -0.000000191 -0.000001295 7 7 -0.000000266 0.000000353 0.000003678 8 7 -0.000000136 -0.000000944 0.000005130 9 7 -0.000000280 0.000002433 -0.000000002 10 6 0.000000016 0.000000046 0.000000120 11 6 0.000000093 -0.000000323 -0.000001655 12 6 0.000000105 -0.000001387 0.000001373 13 6 0.000000002 0.000000486 -0.000000140 14 6 -0.000000020 0.000001050 -0.000002884 15 6 0.000000270 -0.000001123 -0.000001547 16 6 0.000000073 -0.000000839 -0.000000172 17 6 -0.000000392 0.000001977 0.000000190 18 6 0.000000077 -0.000001202 -0.000001624 19 6 0.000000014 -0.000000483 -0.000000488 20 6 -0.000000299 0.000002332 0.000000359 21 6 -0.000000055 -0.000001746 0.000004008 22 6 0.000000459 -0.000002842 -0.000001858 23 6 -0.000000081 0.000001205 -0.000000403 24 6 0.000000149 -0.000000460 -0.000001044 25 6 -0.000000103 0.000000012 0.000005333 26 6 0.000000233 -0.000001372 -0.000001279 27 6 -0.000000189 0.000001223 -0.000000802 28 6 0.000000047 -0.000000724 -0.000000708 29 6 -0.000000389 0.000001956 -0.000000564 30 6 -0.000000100 0.000001039 -0.000000507 31 6 -0.000000031 0.000001837 -0.000000333 32 1 0.000000186 -0.000001324 -0.000002131 33 1 0.000000086 -0.000001493 0.000001425 34 1 0.000000239 -0.000002525 0.000000926 35 1 -0.000000155 0.000002071 -0.000002438 36 1 -0.000000086 0.000001582 -0.000002908 37 1 0.000000045 0.000000745 -0.000004089 38 1 -0.000000235 0.000001596 0.000001782 39 1 -0.000000409 0.000002908 0.000000681 40 1 0.000000178 -0.000001445 -0.000000810 41 1 -0.000000428 0.000003572 0.000000553 42 1 0.000000193 -0.000003060 0.000003557 43 1 0.000000503 -0.000003835 -0.000001993 44 1 -0.000000363 0.000001182 0.000006056 45 1 0.000000424 -0.000002627 -0.000001640 46 1 -0.000000181 0.000001928 -0.000000629 47 1 0.000000214 -0.000001347 -0.000001061 48 1 -0.000000381 0.000003284 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006056 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000061 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 37 DE= 6.37D-12 DEPred=-4.45D-12 R=-1.43D+00 Trust test=-1.43D+00 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00046 0.00203 0.00316 0.00362 0.00513 Eigenvalues --- 0.00533 0.00986 0.01283 0.01350 0.01488 Eigenvalues --- 0.01761 0.01799 0.01884 0.02014 0.02062 Eigenvalues --- 0.02119 0.02130 0.02144 0.02159 0.02169 Eigenvalues --- 0.02174 0.02186 0.02203 0.02209 0.02229 Eigenvalues --- 0.02236 0.02261 0.02267 0.02280 0.02425 Eigenvalues --- 0.02463 0.02505 0.02940 0.03838 0.04077 Eigenvalues --- 0.04660 0.04893 0.05068 0.05341 0.05514 Eigenvalues --- 0.05591 0.05679 0.05746 0.05843 0.06423 Eigenvalues --- 0.06735 0.07890 0.08883 0.09288 0.12382 Eigenvalues --- 0.13794 0.15019 0.15463 0.15917 0.15989 Eigenvalues --- 0.15999 0.16004 0.16005 0.16006 0.16010 Eigenvalues --- 0.16064 0.16096 0.16235 0.16481 0.16962 Eigenvalues --- 0.17781 0.18533 0.19525 0.20810 0.21993 Eigenvalues --- 0.22505 0.22600 0.23339 0.23546 0.24003 Eigenvalues --- 0.24170 0.24506 0.24601 0.24744 0.24969 Eigenvalues --- 0.25043 0.25542 0.25888 0.26270 0.26339 Eigenvalues --- 0.27416 0.28245 0.29238 0.30458 0.31692 Eigenvalues --- 0.31804 0.32849 0.33416 0.34356 0.34444 Eigenvalues --- 0.34513 0.34541 0.34610 0.34828 0.35190 Eigenvalues --- 0.35383 0.35401 0.35444 0.35476 0.35502 Eigenvalues --- 0.35544 0.35614 0.35872 0.36002 0.36385 Eigenvalues --- 0.37850 0.40912 0.41065 0.41702 0.42222 Eigenvalues --- 0.42838 0.43317 0.44523 0.45393 0.45812 Eigenvalues --- 0.46436 0.46945 0.47089 0.47534 0.47590 Eigenvalues --- 0.47785 0.48352 0.49923 0.51064 0.51869 Eigenvalues --- 0.53198 0.53581 0.55297 0.56612 0.60906 Eigenvalues --- 0.63768 0.65391 1.25664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.53533689D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.63199474D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00010787 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 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53602 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 -0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 -0.00000 -0.00000 1.85445 A18 1.92018 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 -0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 -0.00000 0.00000 0.00000 0.00000 1.90527 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 -0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12542 A64 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14048 -0.00000 0.00000 -0.00001 -0.00001 3.14047 D5 -2.80481 0.00000 0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72555 0.00000 0.00000 -0.00001 -0.00001 -0.72556 D7 1.39688 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98122 0.00000 0.00000 0.00001 0.00001 -0.98121 D11 1.10596 0.00000 0.00000 0.00001 0.00001 1.10597 D12 -3.11946 0.00000 0.00000 0.00001 0.00001 -3.11945 D13 2.12777 0.00000 0.00000 0.00002 0.00002 2.12778 D14 -2.06824 0.00000 0.00000 0.00002 0.00002 -2.06822 D15 -0.01048 0.00000 0.00000 0.00002 0.00002 -0.01046 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 0.00000 -0.00000 -0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12058 -0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13712 0.00000 0.00000 0.00001 0.00001 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92455 -0.00000 0.00000 0.00002 0.00002 -0.92453 D31 1.24659 0.00000 0.00000 0.00002 0.00002 1.24660 D32 -2.98886 -0.00000 0.00000 0.00002 0.00002 -2.98884 D33 -2.99465 0.00000 0.00000 0.00002 0.00002 -2.99463 D34 -0.82351 0.00000 0.00000 0.00002 0.00002 -0.82350 D35 1.22423 0.00000 0.00000 0.00002 0.00002 1.22424 D36 1.17166 0.00000 0.00000 0.00002 0.00002 1.17167 D37 -2.94039 0.00000 0.00000 0.00002 0.00002 -2.94038 D38 -0.89265 0.00000 0.00000 0.00002 0.00002 -0.89264 D39 1.15748 -0.00000 0.00000 -0.00000 -0.00000 1.15748 D40 -0.92715 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00001 0.00001 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01310 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00001 0.00001 -0.98932 D53 2.15723 0.00000 0.00000 0.00001 0.00001 2.15724 D54 1.12785 0.00000 0.00000 0.00001 0.00001 1.12786 D55 -0.97542 -0.00000 0.00000 0.00001 0.00001 -0.97541 D56 -3.06325 0.00000 0.00000 0.00001 0.00001 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00001 0.00001 -3.11782 D61 1.06209 -0.00000 0.00000 0.00001 0.00001 1.06210 D62 -1.02574 0.00000 0.00000 0.00001 0.00001 -1.02573 D63 1.92715 0.00000 0.00000 0.00005 0.00005 1.92721 D64 -1.24578 0.00000 0.00000 0.00005 0.00005 -1.24573 D65 -2.17270 0.00000 0.00000 0.00005 0.00005 -2.17264 D66 0.93756 0.00000 0.00000 0.00005 0.00005 0.93761 D67 -0.11055 0.00000 0.00000 0.00005 0.00005 -0.11050 D68 2.99971 0.00000 0.00000 0.00005 0.00005 2.99976 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13561 -0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13866 0.00000 0.00000 0.00001 0.00001 3.13868 D87 -3.14053 -0.00000 0.00000 -0.00001 -0.00001 -3.14054 D88 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12058 -0.00000 0.00000 0.00010 0.00010 -3.12048 D90 0.02133 0.00000 0.00000 0.00011 0.00011 0.02144 D91 0.01989 0.00000 0.00000 0.00012 0.00012 0.02001 D92 -3.12139 0.00000 0.00000 0.00012 0.00012 -3.12127 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00001 0.00001 -3.14101 D102 0.00198 0.00000 0.00000 0.00002 0.00002 0.00200 D103 0.00026 0.00000 0.00000 0.00001 0.00001 0.00026 D104 -3.13993 -0.00000 0.00000 0.00001 0.00001 -3.13991 D105 3.14126 -0.00000 0.00000 -0.00001 -0.00001 3.14126 D106 0.00064 -0.00000 0.00000 -0.00001 -0.00001 0.00063 D107 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00003 D108 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13989 0.00000 0.00000 -0.00001 -0.00001 3.13988 D112 -0.00100 0.00000 0.00000 -0.00001 -0.00001 -0.00101 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14104 0.00000 0.00000 -0.00001 -0.00001 3.14103 D120 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D121 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000689 0.000006 NO RMS Displacement 0.000108 0.000004 NO Predicted change in Energy=-3.021813D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751640 -1.713824 2.562425 2 9 0 -3.569241 -1.143932 1.731364 3 9 0 -7.010183 -1.112381 -1.438965 4 8 0 -0.873665 0.291240 -1.258035 5 7 0 -2.131440 2.040657 0.731663 6 7 0 1.550465 -1.017454 0.229478 7 7 0 -1.824174 2.743490 -0.381004 8 7 0 -3.485696 3.761338 0.752604 9 7 0 8.661909 0.927629 -1.670986 10 6 0 -1.561453 -0.209451 -0.138611 11 6 0 -0.886591 -1.561885 0.255938 12 6 0 -1.438682 0.801550 1.026215 13 6 0 -3.038261 -0.457420 -0.476341 14 6 0 -0.805202 -2.513066 -0.941171 15 6 0 0.478578 -1.382913 0.865909 16 6 0 -3.968995 -0.908047 0.461443 17 6 0 -3.519371 -0.241687 -1.770110 18 6 0 2.652340 -0.968174 1.054883 19 6 0 -5.304113 -1.135588 0.170133 20 6 0 -4.850940 -0.455926 -2.113834 21 6 0 -3.122923 2.659250 1.391427 22 6 0 2.404347 -1.315449 2.360720 23 6 0 -5.722306 -0.899856 -1.131269 24 6 0 3.949157 -0.565489 0.491112 25 6 0 -2.666612 3.762957 -0.324987 26 6 0 5.113462 -0.519751 1.274019 27 6 0 4.034962 -0.215345 -0.865014 28 6 0 6.325593 -0.137024 0.724151 29 6 0 5.242141 0.168999 -1.426801 30 6 0 6.397456 0.210572 -0.633495 31 6 0 7.645496 0.605768 -1.205330 32 1 0 -1.526753 -2.011920 1.020663 33 1 0 -0.380775 1.026745 1.183389 34 1 0 -1.859942 0.400843 1.947992 35 1 0 -0.152254 -2.099696 -1.711238 36 1 0 -1.796769 -2.677412 -1.370562 37 1 0 -0.403637 -3.479080 -0.624219 38 1 0 -1.072798 1.246431 -1.314478 39 1 0 -2.815697 0.097103 -2.521992 40 1 0 -5.988983 -1.483980 0.933954 41 1 0 -5.210765 -0.284956 -3.122144 42 1 0 -3.536247 2.282188 2.316555 43 1 0 3.087455 -1.360562 3.196790 44 1 0 -2.681005 4.529518 -1.087748 45 1 0 5.079892 -0.786070 2.325152 46 1 0 3.137042 -0.249033 -1.471422 47 1 0 7.218681 -0.105837 1.339010 48 1 0 5.296456 0.437744 -2.476449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436829 0.000000 3 F 8.753214 4.678896 0.000000 4 O 4.610620 4.273448 6.297598 0.000000 5 N 5.075428 3.634320 6.201242 2.932807 0.000000 6 N 2.562361 5.336951 8.722236 3.130780 4.812552 7 N 5.930112 4.755987 6.548413 2.772396 1.351449 8 N 7.155967 5.002662 6.401416 4.786121 2.189792 9 N 9.352614 12.863451 15.806010 9.565704 11.113413 10 C 3.861234 2.898495 5.674052 1.406007 2.478961 11 C 2.833156 3.090012 6.369704 2.392980 3.841129 12 C 3.672133 2.970087 6.386068 2.407791 1.449849 13 C 5.017569 2.372172 4.139056 2.420127 2.919244 14 C 3.916342 4.081284 6.380557 2.822982 5.029282 15 C 1.749923 4.146198 7.840100 3.023655 4.307093 16 C 5.229512 1.352089 3.591953 3.738444 3.484894 17 C 6.259360 3.616193 3.612967 2.746997 3.659825 18 C 2.537978 6.260717 9.980201 4.400957 5.660573 19 C 6.536786 2.333944 2.345295 4.868714 4.524346 20 C 7.405310 4.111162 2.355570 4.136347 4.661058 21 C 5.958796 3.844340 6.111228 4.205506 1.342007 22 C 1.711966 6.009098 10.154419 5.140253 5.872874 23 C 7.497860 3.590256 1.341071 4.994407 5.001145 24 C 3.979086 7.641932 11.141429 5.201261 6.619934 25 C 7.072250 5.396377 6.623932 4.017219 2.090271 26 C 4.702264 8.717115 12.437614 6.550931 7.703145 27 C 4.977246 8.088718 11.096365 4.950325 6.757473 28 C 6.077375 9.996803 13.545232 7.479424 8.732913 29 C 6.294723 9.451891 12.319153 6.119355 7.907703 30 C 6.767011 10.332584 13.496806 7.298340 8.829210 31 C 8.191564 11.724160 14.757898 8.525128 10.069724 32 H 2.767122 2.330291 6.076755 3.305077 4.107621 33 H 3.270294 3.895951 7.443229 2.597010 2.072897 34 H 3.416095 2.314079 6.347149 3.356094 2.059650 35 H 4.385216 4.943763 6.933982 2.538189 5.198795 36 H 4.784483 3.887822 5.443683 3.110897 5.176054 37 H 3.821714 4.585055 7.064809 3.852007 5.940641 38 H 5.207884 4.606867 6.389995 0.977358 2.436845 39 H 6.469671 4.494333 4.497723 2.325245 3.851218 40 H 6.938354 2.570340 2.609920 5.841464 5.229209 41 H 8.360996 5.195092 2.599160 4.755769 5.453672 42 H 5.866391 3.475894 6.139647 4.881691 2.131596 43 H 2.446067 6.819531 11.113691 6.185822 6.699404 44 H 8.005382 6.397218 7.120124 4.610692 3.131566 45 H 4.432921 8.676874 12.666687 7.031690 7.907775 46 H 4.909957 7.485514 10.183938 4.052555 6.152493 47 H 6.775321 10.844853 14.532407 8.508136 9.612548 48 H 7.118626 9.940219 12.447193 6.290977 8.248330 6 7 8 9 10 6 N 0.000000 7 N 5.089751 0.000000 8 N 6.962286 2.254272 0.000000 9 N 7.613655 10.720043 12.707006 0.000000 10 C 3.236107 2.974497 4.501571 10.399916 0.000000 11 C 2.497268 4.452079 5.944638 10.054082 1.562109 12 C 3.588672 2.428991 3.609082 10.455273 1.547260 13 C 4.676348 3.424751 4.416834 11.842277 1.535094 14 C 3.025962 5.383630 7.030083 10.099367 2.553951 15 C 1.299056 4.887193 6.495508 8.873632 2.558866 16 C 5.525416 4.317835 4.703351 12.940506 2.577666 17 C 5.504853 3.703322 4.731747 12.237676 2.548779 18 C 1.377625 5.989774 7.754685 6.865810 4.444787 19 C 6.855853 5.240322 5.256025 14.237147 3.867889 20 C 6.839913 4.732893 5.278795 13.590711 3.844865 21 C 6.058781 2.198945 1.324499 12.298745 3.606750 22 C 2.315191 6.470890 7.940555 7.774518 4.816373 23 C 7.399910 5.388163 5.502557 14.509881 4.332982 24 C 2.454883 6.711280 8.606210 5.395748 5.557890 25 C 6.398710 1.323689 1.353553 11.755261 4.127485 26 C 3.746160 7.843381 9.620037 4.833160 6.829809 27 C 2.830904 6.581674 8.659734 4.833696 5.643364 28 C 4.880748 8.714208 10.557435 3.511202 7.934424 29 C 4.216563 7.593056 9.686581 3.511404 6.934807 30 C 5.074061 8.606661 10.592729 2.591969 7.985334 31 C 6.468610 9.742895 11.734333 1.163411 9.304320 32 H 3.329295 4.966593 6.102444 10.940509 2.143365 33 H 2.969577 2.734582 4.159821 9.483007 2.160987 34 H 4.073786 3.303558 3.919816 11.139293 2.194416 35 H 2.799443 5.293514 7.178724 9.319645 2.834083 36 H 4.064427 5.510549 6.986974 11.066640 2.768377 37 H 3.256826 6.387288 7.988641 10.134048 3.502403 38 H 3.793479 1.917583 4.052119 9.746448 1.934177 39 H 5.279791 3.545463 4.959687 11.539039 2.710648 40 H 7.586647 6.078343 5.814869 15.074820 4.730523 41 H 7.581830 5.306065 5.861913 14.000975 4.714303 42 H 6.412345 3.228129 2.153226 12.904663 4.016953 43 H 3.359316 7.332663 8.684136 7.746327 5.836291 44 H 7.099952 2.103223 2.150471 11.915346 4.961057 45 H 4.111234 8.212624 9.824516 5.633536 7.107044 46 H 2.449644 5.895580 8.055435 5.652301 4.884036 47 H 5.847288 9.635888 11.396605 3.494429 8.904204 48 H 4.844800 7.772433 9.929716 3.495001 7.274287 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.527006 2.530085 0.000000 14 C 1.531157 3.906224 3.070554 0.000000 15 C 1.505916 2.910922 3.876381 2.488147 0.000000 16 C 3.157681 3.105507 1.395984 3.814839 4.491102 17 C 3.574818 3.638275 1.397084 3.634971 4.922864 18 C 3.676253 4.457489 5.915104 4.280832 2.221027 19 C 4.438873 4.407600 2.451923 4.834526 5.829647 20 C 4.749213 4.804650 2.442783 4.687746 6.175916 21 C 4.910040 2.533988 3.634467 6.129086 5.439307 22 C 3.914219 4.586007 6.197347 4.757939 2.438770 23 C 5.074127 5.089101 2.797995 5.178465 6.532460 24 C 4.942932 5.584259 7.054904 5.333707 3.585189 25 C 5.644456 3.479006 4.239411 6.575180 6.147392 26 C 6.174396 6.688635 8.337759 6.626534 4.732204 27 C 5.224116 5.879762 7.088029 5.358406 4.123976 28 C 7.366481 7.826630 9.445930 7.698514 5.979959 29 C 6.587027 7.144985 8.358279 6.633225 5.509672 30 C 7.549175 8.031747 9.460638 7.706566 6.310351 31 C 8.923594 9.356304 10.761248 9.011726 7.720725 32 H 1.094140 2.814854 2.634796 2.149553 2.107356 33 H 2.795894 1.092970 3.466941 4.150200 2.577932 34 H 2.768169 1.089816 2.828859 4.236816 3.133906 35 H 2.167550 4.191155 3.542750 1.090972 2.748347 36 H 2.172171 4.239805 2.696164 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718952 38 H 3.222967 2.410526 2.732879 3.787451 3.751574 39 H 3.767039 3.870683 2.131130 3.654322 4.951825 40 H 5.147832 5.092877 3.427757 5.607736 6.468709 41 H 5.633867 5.711216 3.427796 5.397231 7.034109 42 H 5.103304 2.873507 3.943819 6.408264 5.626381 43 H 4.947948 5.465533 7.199442 5.796876 3.498535 44 H 6.490809 4.462057 5.036963 7.289590 6.982592 45 H 6.362582 6.833709 8.594230 6.948792 4.863918 46 H 4.571321 5.317816 6.258433 4.576932 3.717019 47 H 8.305935 8.710404 10.422283 8.681975 6.876317 48 H 7.049434 7.600204 8.617961 6.949431 6.139877 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648147 6.826301 0.000000 19 C 1.385343 2.783685 8.007244 0.000000 20 C 2.759401 1.391805 8.161028 2.425657 0.000000 21 C 3.782369 4.309051 6.828259 4.544221 4.997721 22 C 6.662786 7.301175 1.373794 8.015696 8.567357 23 C 2.368734 2.386257 8.655554 1.387120 1.386284 24 C 7.925615 7.810051 1.470282 9.276371 9.178206 25 C 4.912530 4.341976 7.251129 5.585454 5.076440 26 C 9.126997 9.158048 2.511220 10.493983 10.524777 27 C 8.142644 7.608406 2.482821 9.441224 8.976452 28 C 10.326763 10.156555 3.780606 11.685638 11.535629 29 C 9.464171 8.777849 3.762843 10.745959 10.135721 30 C 10.483965 9.991992 4.273869 11.806129 11.364948 31 C 11.830730 11.211218 5.702408 13.138363 12.574319 32 H 2.737848 3.859102 4.307597 3.969863 4.826636 33 H 4.140043 4.492534 3.632630 5.471895 5.749119 34 H 2.893290 4.121994 4.799223 4.169378 5.116498 35 H 4.550614 3.846185 4.098477 5.568727 4.994168 36 H 3.347456 3.009942 5.347789 4.129458 3.849080 37 H 4.527764 4.636979 4.296862 5.489774 5.580046 38 H 4.022889 2.899624 4.939129 5.077610 4.220350 39 H 3.352806 1.084095 6.620293 3.867722 2.148173 40 H 2.152979 3.867071 8.657548 1.083442 3.411898 41 H 3.843479 2.165798 8.929880 3.401673 1.084156 42 H 3.715685 4.803234 7.103188 4.406095 5.371595 43 H 7.581582 8.340991 2.220599 8.923547 9.593707 44 H 5.798796 4.892124 7.953619 6.368390 5.533184 45 H 9.239624 9.540170 2.745861 10.611024 10.882785 46 H 7.393648 6.663116 2.671014 8.644871 8.016443 47 H 11.250678 11.179931 4.655731 12.619312 12.558681 48 H 9.812795 8.870138 4.630147 11.038652 10.193124 21 22 23 24 25 21 C 0.000000 22 C 6.876661 0.000000 23 C 5.078191 8.854897 0.000000 24 C 7.824565 2.538565 9.812295 0.000000 25 C 2.091044 7.662757 5.632866 7.947947 0.000000 26 C 8.829375 3.025451 11.106023 1.403795 9.023744 27 C 8.036799 3.778160 9.784873 1.403226 7.812144 28 C 9.876176 4.409445 12.213778 2.425971 9.857499 29 C 9.171589 4.960038 11.020385 2.426864 8.756648 30 C 10.036630 5.219098 12.180701 2.803779 9.740223 31 C 11.265823 6.624004 13.452528 4.232337 10.820462 32 H 4.950258 4.211219 4.844602 5.688425 6.038150 33 H 3.198081 3.824773 6.131997 4.665059 3.871318 34 H 2.646750 4.615210 5.107986 6.066460 4.137748 35 H 6.410848 4.871560 5.727256 4.901603 6.527969 36 H 6.153635 5.781590 4.315879 6.398572 6.582416 37 H 7.009738 4.634213 5.932768 5.355352 7.593266 38 H 3.677090 5.671053 5.124260 5.635889 3.138827 39 H 4.687625 7.285948 3.372894 7.435125 4.276393 40 H 5.058650 8.515401 2.162745 9.990314 6.336674 41 H 5.779252 9.440002 2.145544 9.850812 5.539170 42 H 1.081145 6.945186 5.176075 8.214182 3.150664 43 H 7.614921 1.080595 9.826304 2.948790 8.471283 44 H 3.136798 8.480353 6.223304 8.509463 1.081494 45 H 8.945850 2.727645 11.342278 2.165853 9.366173 46 H 7.472695 4.044675 8.889732 2.147374 7.147920 47 H 10.705009 5.068024 13.198557 3.408812 10.745020 48 H 9.527932 5.902218 11.180867 3.410001 8.893608 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789009 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141346 8.078520 7.520932 8.394569 33 H 5.708459 5.023692 6.822069 6.258275 7.064816 34 H 7.066123 6.560685 8.293978 7.866547 8.653607 35 H 6.255857 4.669010 7.193448 5.858957 7.028340 36 H 7.707178 6.350311 8.764368 7.592857 8.719464 37 H 6.542118 5.514627 7.633477 6.769596 7.737472 38 H 6.934661 5.331793 7.797829 6.407177 7.572413 39 H 8.812592 7.055121 9.703373 8.132243 9.405397 40 H 11.149424 10.262807 12.389798 11.594984 12.599694 41 H 11.223682 9.517507 12.161555 10.599222 11.882328 42 H 9.151787 8.583895 10.278337 9.774373 10.567538 43 H 2.916970 4.325222 4.254000 5.325394 5.300533 44 H 9.582629 8.226029 10.304291 9.050156 10.063702 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159932 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384762 3.251650 0.000000 34 H 10.016925 2.606219 1.778850 0.000000 35 H 8.269243 3.059450 4.266817 4.749617 0.000000 36 H 9.998147 2.496747 4.716830 4.526858 1.776020 37 H 9.045010 2.473780 4.854939 4.877591 1.774120 38 H 8.742483 4.034329 2.601250 3.460972 3.493048 39 H 10.555989 4.319695 4.530224 4.581100 3.546432 40 H 13.958603 4.494190 6.149631 4.650786 6.437667 41 H 13.028853 5.806652 6.602043 6.115931 5.556300 42 H 11.842526 4.914953 3.580112 2.546625 6.846564 43 H 6.634820 5.143025 4.667080 5.398035 5.927122 44 H 11.047455 6.969083 4.766397 5.189973 7.122486 45 H 4.580812 6.844863 5.865902 7.050695 6.737463 46 H 4.596482 5.573979 4.588101 6.089711 3.781790 47 H 2.676233 8.956400 7.684965 9.113121 8.222541 48 H 2.676185 8.049026 6.780287 8.413743 6.059091 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990467 4.822311 0.000000 39 H 3.172057 4.712606 2.411793 0.000000 40 H 4.930490 6.132244 6.056358 4.951074 0.000000 41 H 4.521864 6.288921 4.768184 2.498499 4.300607 42 H 6.420144 7.187044 4.508412 5.357735 4.702289 43 H 6.815456 5.592491 6.667508 8.347243 9.355073 44 H 7.266478 8.338999 3.662840 4.660633 7.154870 45 H 8.032679 6.783817 7.431928 9.306725 11.177768 46 H 5.499972 4.866967 4.470324 6.054636 9.518155 47 H 9.758746 8.563455 8.810122 10.753477 13.285546 48 H 7.825665 7.159841 6.524687 8.119430 11.945083 41 42 43 44 45 41 H 0.000000 42 H 6.242891 0.000000 43 H 10.485529 7.610380 0.000000 44 H 5.806687 4.167878 9.291149 0.000000 45 H 11.654259 9.146154 2.249355 10.006742 0.000000 46 H 8.509527 8.080138 4.798975 7.538662 4.298494 47 H 13.207010 11.060142 4.700288 11.197297 2.451451 48 H 10.551820 10.217216 6.348167 9.072540 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741421 0.0622867 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2529992691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000000 0.000004 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2230. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3440 3145. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2230. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3528 232. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 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 0.000000565 -0.000003252 -0.000002044 2 9 0.000000240 -0.000002361 -0.000000619 3 9 -0.000000129 0.000001453 -0.000000234 4 8 -0.000000418 0.000001432 0.000000683 5 7 -0.000000089 -0.000000990 0.000002953 6 7 -0.000000060 -0.000000377 -0.000001344 7 7 -0.000000242 0.000000505 0.000003957 8 7 0.000000008 -0.000001116 0.000005389 9 7 -0.000000343 0.000002370 0.000000022 10 6 0.000000051 0.000000150 0.000000091 11 6 0.000000186 -0.000000445 -0.000001708 12 6 0.000000144 -0.000001341 0.000001244 13 6 0.000000025 0.000000431 0.000000006 14 6 -0.000000017 0.000001192 -0.000002818 15 6 0.000000167 -0.000000885 -0.000001888 16 6 0.000000133 -0.000000686 -0.000000637 17 6 -0.000000234 0.000002010 0.000000365 18 6 0.000000296 -0.000001206 -0.000001423 19 6 -0.000000051 -0.000000479 -0.000000620 20 6 -0.000000233 0.000002365 0.000000269 21 6 0.000000082 -0.000001969 0.000003799 22 6 0.000000390 -0.000002703 -0.000001849 23 6 -0.000000150 0.000001035 0.000000001 24 6 0.000000072 -0.000000477 -0.000001173 25 6 -0.000000151 0.000000198 0.000004816 26 6 0.000000077 -0.000001338 -0.000001336 27 6 -0.000000130 0.000001156 -0.000000535 28 6 0.000000091 -0.000000534 -0.000001175 29 6 -0.000000081 0.000001944 -0.000000378 30 6 -0.000000114 0.000001012 -0.000000527 31 6 -0.000000162 0.000001816 -0.000000288 32 1 0.000000271 -0.000001409 -0.000002106 33 1 0.000000156 -0.000001504 0.000001441 34 1 0.000000277 -0.000002481 0.000000829 35 1 -0.000000169 0.000002061 -0.000002431 36 1 -0.000000093 0.000001572 -0.000002922 37 1 0.000000084 0.000000695 -0.000004113 38 1 -0.000000251 0.000001476 0.000001856 39 1 -0.000000326 0.000002997 0.000000637 40 1 0.000000238 -0.000001434 -0.000000846 41 1 -0.000000444 0.000003583 0.000000529 42 1 0.000000239 -0.000003035 0.000003387 43 1 0.000000577 -0.000003797 -0.000001966 44 1 -0.000000384 0.000001253 0.000006079 45 1 0.000000297 -0.000002678 -0.000001530 46 1 -0.000000224 0.000001906 -0.000000683 47 1 0.000000191 -0.000001337 -0.000001077 48 1 -0.000000364 0.000003220 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001643 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 0.000000070 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 38 DE= 4.73D-11 DEPred=-3.02D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 2.69D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00030 0.00197 0.00326 0.00367 0.00515 Eigenvalues --- 0.00541 0.00987 0.01293 0.01352 0.01489 Eigenvalues --- 0.01772 0.01800 0.01883 0.02016 0.02062 Eigenvalues --- 0.02119 0.02130 0.02143 0.02160 0.02170 Eigenvalues --- 0.02174 0.02186 0.02203 0.02210 0.02229 Eigenvalues --- 0.02236 0.02261 0.02267 0.02280 0.02424 Eigenvalues --- 0.02462 0.02505 0.02943 0.03840 0.04265 Eigenvalues --- 0.04676 0.04910 0.05086 0.05361 0.05531 Eigenvalues --- 0.05593 0.05678 0.05747 0.05849 0.06453 Eigenvalues --- 0.06742 0.07896 0.08887 0.09288 0.12407 Eigenvalues --- 0.13789 0.15015 0.15458 0.15916 0.15989 Eigenvalues --- 0.15998 0.16004 0.16005 0.16006 0.16011 Eigenvalues --- 0.16063 0.16099 0.16245 0.16485 0.16982 Eigenvalues --- 0.17801 0.18559 0.19562 0.20775 0.21987 Eigenvalues --- 0.22500 0.22602 0.23337 0.23579 0.24002 Eigenvalues --- 0.24167 0.24531 0.24609 0.24756 0.24970 Eigenvalues --- 0.25044 0.25552 0.25884 0.26328 0.26373 Eigenvalues --- 0.27432 0.28249 0.29238 0.30448 0.31695 Eigenvalues --- 0.31815 0.32853 0.33417 0.34368 0.34445 Eigenvalues --- 0.34515 0.34542 0.34619 0.34832 0.35193 Eigenvalues --- 0.35383 0.35401 0.35446 0.35478 0.35503 Eigenvalues --- 0.35548 0.35616 0.35872 0.35998 0.36395 Eigenvalues --- 0.37909 0.40939 0.41135 0.41731 0.42226 Eigenvalues --- 0.42840 0.43324 0.44521 0.45381 0.45810 Eigenvalues --- 0.46426 0.46951 0.47091 0.47534 0.47590 Eigenvalues --- 0.47784 0.48369 0.49904 0.51147 0.51924 Eigenvalues --- 0.53246 0.53671 0.55311 0.56620 0.60934 Eigenvalues --- 0.63735 0.65449 1.25652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-8.43543424D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28545 0.71455 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 0.00000 2.55387 R8 2.73982 0.00000 -0.00000 0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 0.00000 2.50141 R13 2.50294 0.00000 -0.00000 0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05945 -0.00000 -0.00000 0.00000 -0.00000 2.05945 R24 2.63803 0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 0.00000 -0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04852 0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86956 -0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 -0.00000 0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 0.00000 1.79182 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 0.00000 -0.00000 1.92571 A15 1.94263 0.00000 -0.00000 0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 -0.00000 1.97257 A17 1.85445 -0.00000 0.00000 -0.00000 0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92019 A19 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 -0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90527 0.00000 -0.00000 0.00000 -0.00000 1.90527 A27 2.14809 0.00000 0.00000 -0.00000 0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 0.00000 -0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 0.00000 -0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12542 -0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 0.00000 -0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 -0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 -0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14047 -0.00000 0.00001 0.00000 0.00001 3.14047 D5 -2.80482 0.00000 0.00000 -0.00000 0.00000 -2.80482 D6 -0.72556 0.00000 0.00000 -0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 -0.00000 0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00001 0.00001 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00001 0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00001 0.00001 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00001 0.00001 -0.00000 2.12778 D14 -2.06822 -0.00000 -0.00001 0.00001 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00001 0.00001 -0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 0.00000 -0.00000 0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 -0.00000 0.00000 0.03300 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 -0.00000 -0.00001 0.00000 -0.00001 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D30 -0.92453 0.00000 -0.00001 0.00000 -0.00001 -0.92454 D31 1.24660 0.00000 -0.00001 0.00001 -0.00001 1.24660 D32 -2.98884 -0.00000 -0.00001 0.00000 -0.00001 -2.98885 D33 -2.99463 -0.00000 -0.00001 0.00000 -0.00001 -2.99464 D34 -0.82350 -0.00000 -0.00001 0.00001 -0.00001 -0.82350 D35 1.22424 -0.00000 -0.00001 0.00001 -0.00001 1.22424 D36 1.17167 -0.00000 -0.00001 0.00001 -0.00001 1.17167 D37 -2.94038 -0.00000 -0.00001 0.00001 -0.00001 -2.94038 D38 -0.89264 -0.00000 -0.00001 0.00001 -0.00001 -0.89264 D39 1.15748 -0.00000 0.00000 -0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 -0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 -0.00000 0.00000 -0.00000 -0.98932 D53 2.15724 -0.00000 -0.00001 0.00000 -0.00000 2.15723 D54 1.12786 -0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 -0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06324 -0.00000 -0.00001 0.00000 -0.00000 -3.06324 D57 -1.07252 0.00000 -0.00000 0.00000 -0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 -0.00000 0.00000 -0.00000 -1.02574 D63 1.92721 -0.00000 -0.00004 0.00001 -0.00003 1.92718 D64 -1.24573 -0.00000 -0.00004 0.00001 -0.00002 -1.24575 D65 -2.17264 -0.00000 -0.00004 0.00001 -0.00003 -2.17267 D66 0.93761 -0.00000 -0.00004 0.00001 -0.00003 0.93759 D67 -0.11050 -0.00000 -0.00004 0.00001 -0.00003 -0.11052 D68 2.99976 -0.00000 -0.00004 0.00001 -0.00003 2.99973 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00495 0.00000 0.00000 -0.00000 0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D77 -3.13847 -0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13868 -0.00000 -0.00001 -0.00000 -0.00001 3.13867 D87 -3.14054 0.00000 0.00001 -0.00000 0.00001 -3.14054 D88 -0.00185 0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12048 -0.00000 -0.00007 -0.00001 -0.00008 -3.12056 D90 0.02144 -0.00000 -0.00008 -0.00001 -0.00008 0.02135 D91 0.02001 -0.00000 -0.00008 -0.00001 -0.00009 0.01992 D92 -3.12127 -0.00000 -0.00009 -0.00001 -0.00009 -3.12136 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00001 0.00000 -0.00001 -3.14102 D102 0.00200 -0.00000 -0.00001 0.00000 -0.00001 0.00198 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13991 -0.00000 -0.00001 -0.00000 -0.00001 -3.13992 D105 3.14126 0.00000 0.00001 -0.00000 0.00001 3.14126 D106 0.00063 0.00000 0.00000 -0.00000 0.00000 0.00064 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 0.00001 0.00000 0.00001 3.13989 D112 -0.00101 0.00000 0.00000 0.00000 0.00001 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000454 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-6.674785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713788 2.562421 2 9 0 -3.569247 -1.143967 1.731347 3 9 0 -7.010173 -1.112387 -1.439000 4 8 0 -0.873668 0.291277 -1.258015 5 7 0 -2.131468 2.040653 0.731702 6 7 0 1.550472 -1.017447 0.229467 7 7 0 -1.824200 2.743507 -0.380951 8 7 0 -3.485742 3.761319 0.752661 9 7 0 8.661942 0.927539 -1.671008 10 6 0 -1.561457 -0.209437 -0.138602 11 6 0 -0.886585 -1.561872 0.255928 12 6 0 -1.438701 0.801548 1.026239 13 6 0 -3.038261 -0.457412 -0.476344 14 6 0 -0.805191 -2.513037 -0.941193 15 6 0 0.478583 -1.382897 0.865900 16 6 0 -3.968997 -0.908063 0.461428 17 6 0 -3.519367 -0.241660 -1.770111 18 6 0 2.652344 -0.968156 1.054875 19 6 0 -5.304111 -1.135609 0.170107 20 6 0 -4.850932 -0.455903 -2.113845 21 6 0 -3.122962 2.659224 1.391468 22 6 0 2.404348 -1.315414 2.360715 23 6 0 -5.722300 -0.899857 -1.131293 24 6 0 3.949166 -0.565486 0.491102 25 6 0 -2.666649 3.762964 -0.324924 26 6 0 5.113448 -0.519645 1.274036 27 6 0 4.034999 -0.215463 -0.865054 28 6 0 6.325585 -0.136942 0.724165 29 6 0 5.242184 0.168856 -1.426844 30 6 0 6.397477 0.210528 -0.633512 31 6 0 7.645523 0.605699 -1.205350 32 1 0 -1.526742 -2.011921 1.020649 33 1 0 -0.380796 1.026750 1.183422 34 1 0 -1.859961 0.400823 1.948008 35 1 0 -0.152248 -2.099652 -1.711256 36 1 0 -1.796757 -2.677386 -1.370583 37 1 0 -0.403616 -3.479051 -0.624255 38 1 0 -1.072806 1.246467 -1.314444 39 1 0 -2.815692 0.097150 -2.521983 40 1 0 -5.988982 -1.484020 0.933918 41 1 0 -5.210753 -0.284917 -3.122154 42 1 0 -3.536290 2.282143 2.316587 43 1 0 3.087456 -1.360524 3.196786 44 1 0 -2.681044 4.529539 -1.087672 45 1 0 5.079854 -0.785859 2.325195 46 1 0 3.137097 -0.249228 -1.471484 47 1 0 7.218655 -0.105674 1.339047 48 1 0 5.296521 0.437504 -2.476516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436829 0.000000 3 F 8.753217 4.678896 0.000000 4 O 4.610601 4.273448 6.297597 0.000000 5 N 5.075399 3.634323 6.201239 2.932807 0.000000 6 N 2.562361 5.336963 8.722238 3.130785 4.812577 7 N 5.930082 4.755990 6.548412 2.772397 1.351449 8 N 7.155938 5.002663 6.401407 4.786120 2.189792 9 N 9.352613 12.863480 15.806021 9.565732 11.113494 10 C 3.861220 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392979 3.841130 12 C 3.672106 2.970090 6.386067 2.407791 1.449849 13 C 5.017563 2.372172 4.139056 2.420126 2.919242 14 C 3.916355 4.081277 6.380551 2.822984 5.029283 15 C 1.749924 4.146205 7.840103 3.023649 4.307096 16 C 5.229511 1.352089 3.591953 3.738444 3.484894 17 C 6.259353 3.616193 3.612967 2.746996 3.659820 18 C 2.537978 6.260729 9.980203 4.400953 5.660586 19 C 6.536788 2.333944 2.345295 4.868713 4.524344 20 C 7.405307 4.111162 2.355570 4.136346 4.661053 21 C 5.958768 3.844340 6.111220 4.205504 1.342007 22 C 1.711966 6.009105 10.154421 5.140239 5.872862 23 C 7.497861 3.590256 1.341071 4.994406 5.001142 24 C 3.979086 7.641949 11.141432 5.201267 6.619967 25 C 7.072219 5.396379 6.623928 4.017220 2.090271 26 C 4.702261 8.717115 12.437608 6.550910 7.703120 27 C 4.977248 8.088756 11.096383 4.950375 6.757589 28 C 6.077373 9.996810 13.545228 7.479415 8.732910 29 C 6.294724 9.451930 12.319172 6.119406 7.907825 30 C 6.767011 10.332608 13.496815 7.298361 8.829274 31 C 8.191564 11.724188 14.757908 8.525154 10.069798 32 H 2.767124 2.330292 6.076763 3.305078 4.107620 33 H 3.270260 3.895954 7.443228 2.597010 2.072897 34 H 3.416072 2.314082 6.347150 3.356093 2.059650 35 H 4.385227 4.943756 6.933971 2.538190 5.198796 36 H 4.784493 3.887809 5.443676 3.110904 5.176053 37 H 3.821737 4.585051 7.064807 3.852009 5.940641 38 H 5.207859 4.606868 6.389995 0.977358 2.436845 39 H 6.469662 4.494334 4.497723 2.325244 3.851212 40 H 6.938359 2.570340 2.609920 5.841464 5.229209 41 H 8.360994 5.195092 2.599159 4.755768 5.453667 42 H 5.866367 3.475892 6.139635 4.881689 2.131596 43 H 2.446067 6.819538 11.113694 6.185806 6.699389 44 H 8.005350 6.397221 7.120120 4.610693 3.131566 45 H 4.432916 8.676856 12.666670 7.031645 7.907690 46 H 4.909961 7.485567 10.183967 4.052646 6.152671 47 H 6.775318 10.844850 14.532397 8.508113 9.612512 48 H 7.118628 9.940271 12.447221 6.291053 8.248501 6 7 8 9 10 6 N 0.000000 7 N 5.089773 0.000000 8 N 6.962312 2.254271 0.000000 9 N 7.613657 10.720128 12.707112 0.000000 10 C 3.236117 2.974499 4.501569 10.399945 0.000000 11 C 2.497268 4.452080 5.944638 10.054085 1.562109 12 C 3.588696 2.428991 3.609082 10.455333 1.547260 13 C 4.676354 3.424752 4.416830 11.842300 1.535094 14 C 3.025952 5.383633 7.030081 10.099346 2.553951 15 C 1.299056 4.887193 6.495510 8.873634 2.558866 16 C 5.525424 4.317837 4.703348 12.940530 2.577666 17 C 5.504855 3.703320 4.731739 12.237693 2.548779 18 C 1.377625 5.989781 7.754700 6.865811 4.444790 19 C 6.855859 5.240323 5.256020 14.237167 3.867889 20 C 6.839914 4.732891 5.278785 13.590724 3.844865 21 C 6.058807 2.198945 1.324499 12.298840 3.606748 22 C 2.315191 6.470873 7.940543 7.774516 4.816366 23 C 7.399913 5.388163 5.502549 14.509895 4.332982 24 C 2.454884 6.711308 8.606248 5.395748 5.557901 25 C 6.398733 1.323689 1.353553 11.755362 4.127485 26 C 3.746161 7.843347 9.620008 4.833160 6.829797 27 C 2.830906 6.581798 8.659870 4.833696 5.643411 28 C 4.880749 8.714198 10.557432 3.511202 7.934421 29 C 4.216565 7.593188 9.686729 3.511404 6.934854 30 C 5.074063 8.606726 10.592809 2.591969 7.985357 31 C 6.468612 9.742972 11.734428 1.163411 9.304347 32 H 3.329294 4.966594 6.102442 10.940509 2.143366 33 H 2.969608 2.734580 4.159821 9.483075 2.160987 34 H 4.073810 3.303558 3.919815 11.139351 2.194416 35 H 2.799434 5.293517 7.178722 9.319627 2.834082 36 H 4.064419 5.510554 6.986971 11.066622 2.768378 37 H 3.256808 6.387290 7.988639 10.134006 3.502403 38 H 3.793489 1.917585 4.052118 9.746495 1.934177 39 H 5.279791 3.545459 4.959678 11.539054 2.710647 40 H 7.586654 6.078345 5.814865 15.074841 4.730523 41 H 7.581829 5.306062 5.861902 14.000983 4.714303 42 H 6.412372 3.228129 2.153226 12.904756 4.016950 43 H 3.359316 7.332642 8.684121 7.746325 5.836283 44 H 7.099974 2.103223 2.150471 11.915452 4.961058 45 H 4.111234 8.212527 9.824414 5.633536 7.107008 46 H 2.449647 5.895777 8.055638 5.652301 4.884113 47 H 5.847289 9.635842 11.396560 3.494430 8.904188 48 H 4.844802 7.772625 9.929928 3.495001 7.274354 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070551 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814833 4.491106 17 C 3.574819 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457501 5.915106 4.280829 2.221027 19 C 4.438874 4.407600 2.451923 4.834520 5.829651 20 C 4.749215 4.804648 2.442783 4.687743 6.175916 21 C 4.910039 2.533987 3.634462 6.129083 5.439310 22 C 3.914219 4.585998 6.197344 4.757945 2.438770 23 C 5.074129 5.089101 2.797995 5.178460 6.532462 24 C 4.942933 5.584287 7.054911 5.333698 3.585189 25 C 5.644457 3.479006 4.239410 6.575181 6.147392 26 C 6.174397 6.688617 8.337749 6.626548 4.732203 27 C 5.224118 5.879854 7.088064 5.358365 4.123978 28 C 7.366483 7.826630 9.445927 7.698520 5.979960 29 C 6.587030 7.145078 8.358316 6.633186 5.509674 30 C 7.549177 8.031797 9.460656 7.706549 6.310352 31 C 8.923596 9.356360 10.761269 9.011707 7.720726 32 H 1.094141 2.814852 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577936 34 H 2.768170 1.089816 2.828859 4.236815 3.133912 35 H 2.167550 4.191157 3.542744 1.090972 2.748348 36 H 2.172171 4.239804 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732879 3.787454 3.751568 39 H 3.767041 3.870680 2.131130 3.654324 4.951822 40 H 5.147833 5.092878 3.427757 5.607728 6.468714 41 H 5.633869 5.711213 3.427796 5.397230 7.034109 42 H 5.103302 2.873507 3.943812 6.408259 5.626386 43 H 4.947948 5.465521 7.199438 5.796883 3.498535 44 H 6.490811 4.462057 5.036964 7.289592 6.982591 45 H 6.362582 6.833645 8.594201 6.948826 4.863917 46 H 4.571324 5.317957 6.258489 4.576862 3.717023 47 H 8.305936 8.710379 10.422269 8.681993 6.876317 48 H 7.049437 7.600331 8.618013 6.949374 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648154 6.826299 0.000000 19 C 1.385344 2.783685 8.007250 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782365 4.309043 6.828276 4.544215 4.997712 22 C 6.662789 7.301169 1.373794 8.015700 8.567354 23 C 2.368734 2.386257 8.655557 1.387120 1.386284 24 C 7.925625 7.810053 1.470282 9.276380 9.178207 25 C 4.912530 4.341971 7.251140 5.585453 5.076433 26 C 9.126993 9.158034 2.511219 10.493980 10.524765 27 C 8.142677 7.608433 2.482822 9.441250 8.976473 28 C 10.326764 10.156547 3.780605 11.685638 11.535622 29 C 9.464205 8.777877 3.762844 10.745987 10.135743 30 C 10.483984 9.992003 4.273870 11.806145 11.364956 31 C 11.830752 11.211233 5.702409 13.138382 12.574330 32 H 2.737852 3.859109 4.307596 3.969869 4.826643 33 H 4.140044 4.492533 3.632646 5.471895 5.749117 34 H 2.893291 4.121993 4.799239 4.169380 5.116497 35 H 4.550605 3.846178 4.098475 5.568716 4.994159 36 H 3.347445 3.009945 5.347786 4.129447 3.849079 37 H 4.527761 4.636980 4.296855 5.489771 5.580047 38 H 4.022890 2.899623 4.939127 5.077610 4.220349 39 H 3.352806 1.084095 6.620288 3.867723 2.148173 40 H 2.152979 3.867071 8.657556 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715678 4.803225 7.103208 4.406086 5.371583 43 H 7.581585 8.340985 2.220599 8.923552 9.593704 44 H 5.798797 4.892121 7.953627 6.368390 5.533180 45 H 9.239603 9.540141 2.745860 10.611007 10.882760 46 H 7.393698 6.663163 2.671016 8.644911 8.016480 47 H 11.250671 11.179914 4.655730 12.619305 12.558665 48 H 9.812842 8.870183 4.630148 11.038691 10.193160 21 22 23 24 25 21 C 0.000000 22 C 6.876653 0.000000 23 C 5.078183 8.854898 0.000000 24 C 7.824603 2.538564 9.812299 0.000000 25 C 2.091044 7.662741 5.632862 7.947980 0.000000 26 C 8.829352 3.025448 11.106016 1.403795 9.023709 27 C 8.036923 3.778161 9.784894 1.403226 7.812279 28 C 9.876177 4.409443 12.213774 2.425971 9.857490 29 C 9.171722 4.960038 11.020408 2.426864 8.756796 30 C 10.036704 5.219097 12.180711 2.803780 9.740298 31 C 11.265909 6.624002 13.452541 4.232337 10.820553 32 H 4.950255 4.211220 4.844610 5.688424 6.038150 33 H 3.198082 3.824759 6.131997 4.665093 3.871317 34 H 2.646750 4.615207 5.107986 6.066489 4.137748 35 H 6.410846 4.871567 5.727245 4.901596 6.527970 36 H 6.153629 5.781595 4.315872 6.398564 6.582418 37 H 7.009736 4.634224 5.932767 5.355333 7.593267 38 H 3.677089 5.671035 5.124260 5.635901 3.138828 39 H 4.687616 7.285939 3.372894 7.435124 4.276386 40 H 5.058646 8.515408 2.162745 9.990325 6.336673 41 H 5.779241 9.439998 2.145544 9.850810 5.539161 42 H 1.081145 6.945182 5.176064 8.214222 3.150664 43 H 7.614909 1.080595 9.826306 2.948789 8.471263 44 H 3.136799 8.480334 6.223301 8.509494 1.081494 45 H 8.945761 2.727640 11.342258 2.165853 9.366068 46 H 7.472879 4.044678 8.889766 2.147374 7.148129 47 H 10.704973 5.068020 13.198546 3.408812 10.744970 48 H 9.528118 5.902219 11.180902 3.410001 8.893824 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141344 8.078520 7.520930 8.394569 33 H 5.708438 5.023803 6.822070 6.258385 7.064875 34 H 7.066111 6.560768 8.293982 7.866632 8.653655 35 H 6.255872 4.668968 7.193457 5.858918 7.028326 36 H 7.707191 6.350276 8.764375 7.592823 8.719450 37 H 6.542139 5.514553 7.633484 6.769523 7.737438 38 H 6.934632 5.331873 7.797816 6.407260 7.572448 39 H 8.812573 7.055147 9.703361 8.132271 9.405406 40 H 11.149424 10.262833 12.389801 11.595012 12.599711 41 H 11.223667 9.517524 12.161544 10.599240 11.882332 42 H 9.151770 8.584014 10.278344 9.774501 10.567611 43 H 2.916965 4.325222 4.253996 5.325393 5.300531 44 H 9.582590 8.226168 10.304278 9.050311 10.063780 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146667 3.397595 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384827 3.251648 0.000000 34 H 10.016979 2.606217 1.778850 0.000000 35 H 8.269226 3.059450 4.266824 4.749618 0.000000 36 H 9.998130 2.496746 4.716833 4.526855 1.776020 37 H 9.044971 2.473780 4.854942 4.877591 1.774120 38 H 8.742526 4.034329 2.601248 3.460971 3.493050 39 H 10.556001 4.319701 4.530221 4.581098 3.546427 40 H 13.958622 4.494195 6.149632 4.650788 6.437656 41 H 13.028859 5.806660 6.602041 6.115930 5.556291 42 H 11.842612 4.914949 3.580114 2.546624 6.846560 43 H 6.634818 5.143026 4.667064 5.398030 5.927130 44 H 11.047550 6.969084 4.766396 5.189973 7.122488 45 H 4.580812 6.844865 5.865824 7.050639 6.737498 46 H 4.596481 5.573976 4.588269 6.089834 3.781712 47 H 2.676233 8.956402 7.684937 9.113103 8.222561 48 H 2.676185 8.049023 6.780434 8.413857 6.059031 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990473 4.822312 0.000000 39 H 3.172065 4.712610 2.411790 0.000000 40 H 4.930477 6.132240 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300606 42 H 6.420134 7.187040 4.508410 5.357725 4.702282 43 H 6.815462 5.592503 6.667487 8.347232 9.355082 44 H 7.266482 8.339001 3.662842 4.660628 7.154871 45 H 8.032710 6.783876 7.431861 9.306690 11.177755 46 H 5.499913 4.866847 4.470464 6.054685 9.518192 47 H 9.758763 8.563483 8.810087 10.753455 13.285543 48 H 7.825613 7.159737 6.524811 8.119476 11.945120 41 42 43 44 45 41 H 0.000000 42 H 6.242878 0.000000 43 H 10.485524 7.610374 0.000000 44 H 5.806680 4.167878 9.291125 0.000000 45 H 11.654233 9.146073 2.249346 10.006630 0.000000 46 H 8.509558 8.080310 4.798978 7.538878 4.298494 47 H 13.206992 11.060113 4.700282 11.197241 2.451451 48 H 10.551850 10.217391 6.348167 9.072771 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741429 0.0622862 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2520264904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2408 904. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000485 -0.000003165 -0.000002039 2 9 0.000000292 -0.000002324 -0.000000721 3 9 -0.000000155 0.000001439 -0.000000237 4 8 -0.000000284 0.000001463 0.000000647 5 7 -0.000000067 -0.000000983 0.000002958 6 7 0.000000036 -0.000000250 -0.000001338 7 7 -0.000000208 0.000000367 0.000003818 8 7 -0.000000052 -0.000001147 0.000005328 9 7 -0.000000332 0.000002400 0.000000019 10 6 0.000000006 0.000000107 0.000000043 11 6 0.000000134 -0.000000426 -0.000001684 12 6 0.000000128 -0.000001357 0.000001282 13 6 -0.000000028 0.000000411 0.000000065 14 6 -0.000000037 0.000001134 -0.000002822 15 6 0.000000167 -0.000001013 -0.000001759 16 6 0.000000119 -0.000000729 -0.000000571 17 6 -0.000000221 0.000001995 0.000000363 18 6 0.000000241 -0.000001199 -0.000001468 19 6 0.000000044 -0.000000464 -0.000000548 20 6 -0.000000264 0.000002362 0.000000250 21 6 0.000000108 -0.000001880 0.000003815 22 6 0.000000395 -0.000002789 -0.000001857 23 6 -0.000000147 0.000001072 -0.000000059 24 6 0.000000082 -0.000000457 -0.000001183 25 6 -0.000000181 0.000000284 0.000005009 26 6 0.000000125 -0.000001375 -0.000001289 27 6 -0.000000121 0.000001182 -0.000000607 28 6 0.000000132 -0.000000629 -0.000000999 29 6 -0.000000246 0.000001976 -0.000000460 30 6 -0.000000176 0.000001004 -0.000000510 31 6 -0.000000042 0.000001842 -0.000000329 32 1 0.000000243 -0.000001362 -0.000002132 33 1 0.000000142 -0.000001497 0.000001441 34 1 0.000000265 -0.000002495 0.000000865 35 1 -0.000000158 0.000002067 -0.000002442 36 1 -0.000000084 0.000001574 -0.000002917 37 1 0.000000072 0.000000712 -0.000004105 38 1 -0.000000246 0.000001515 0.000001817 39 1 -0.000000359 0.000002960 0.000000636 40 1 0.000000217 -0.000001430 -0.000000845 41 1 -0.000000443 0.000003579 0.000000519 42 1 0.000000255 -0.000003024 0.000003380 43 1 0.000000539 -0.000003814 -0.000002001 44 1 -0.000000369 0.000001209 0.000006076 45 1 0.000000342 -0.000002679 -0.000001577 46 1 -0.000000205 0.000001930 -0.000000658 47 1 0.000000217 -0.000001349 -0.000001075 48 1 -0.000000360 0.000003252 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006076 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000026 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 39 DE= -5.09D-11 DEPred=-6.67D-11 R= 7.63D-01 Trust test= 7.63D-01 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00046 0.00199 0.00297 0.00352 0.00512 Eigenvalues --- 0.00533 0.00985 0.01274 0.01353 0.01485 Eigenvalues --- 0.01759 0.01799 0.01883 0.02016 0.02061 Eigenvalues --- 0.02119 0.02130 0.02144 0.02160 0.02169 Eigenvalues --- 0.02174 0.02186 0.02203 0.02210 0.02229 Eigenvalues --- 0.02236 0.02261 0.02267 0.02280 0.02420 Eigenvalues --- 0.02461 0.02505 0.02932 0.03835 0.04167 Eigenvalues --- 0.04684 0.04896 0.05077 0.05375 0.05531 Eigenvalues --- 0.05594 0.05677 0.05750 0.05852 0.06452 Eigenvalues --- 0.06745 0.07888 0.08883 0.09286 0.12376 Eigenvalues --- 0.13819 0.15023 0.15405 0.15913 0.15987 Eigenvalues --- 0.15998 0.16003 0.16005 0.16006 0.16011 Eigenvalues --- 0.16062 0.16098 0.16243 0.16490 0.16996 Eigenvalues --- 0.17763 0.18502 0.19561 0.20799 0.21980 Eigenvalues --- 0.22498 0.22602 0.23318 0.23535 0.24006 Eigenvalues --- 0.24159 0.24466 0.24609 0.24744 0.24969 Eigenvalues --- 0.25044 0.25560 0.25874 0.26334 0.26398 Eigenvalues --- 0.27416 0.28262 0.29235 0.30408 0.31699 Eigenvalues --- 0.31861 0.32883 0.33439 0.34365 0.34445 Eigenvalues --- 0.34514 0.34538 0.34607 0.34831 0.35196 Eigenvalues --- 0.35382 0.35401 0.35446 0.35478 0.35502 Eigenvalues --- 0.35548 0.35616 0.35869 0.35990 0.36390 Eigenvalues --- 0.37985 0.40943 0.41107 0.41735 0.42220 Eigenvalues --- 0.42840 0.43334 0.44529 0.45360 0.45801 Eigenvalues --- 0.46421 0.46962 0.47098 0.47534 0.47590 Eigenvalues --- 0.47778 0.48376 0.49905 0.51203 0.51943 Eigenvalues --- 0.53248 0.53758 0.55311 0.56624 0.60947 Eigenvalues --- 0.63689 0.65471 1.25642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-6.59508894D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83339 0.16661 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 0.00000 -0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 -0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 -0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63013 0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 -0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 -0.00000 0.00000 0.00000 1.86956 A3 2.09797 0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 -0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 -0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 -0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 0.00000 -0.00000 0.00000 0.00000 1.85446 A18 1.92019 -0.00000 -0.00000 -0.00000 -0.00000 1.92019 A19 1.89867 0.00000 -0.00000 0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 0.00000 0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 -0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 -0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 -0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 -0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 -0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 0.00000 0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80482 -0.00000 -0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 -0.00000 0.00000 0.00000 -0.72555 D7 1.39687 0.00000 -0.00000 0.00000 0.00000 1.39688 D8 3.11396 0.00000 0.00000 -0.00000 0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 -0.00000 -0.00000 -3.11946 D13 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 -0.00000 -0.00000 -0.00000 0.03300 D20 -0.00835 0.00000 0.00000 -0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92454 0.00000 0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 0.00000 0.00000 -0.00000 -0.00000 1.24659 D32 -2.98885 0.00000 0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00000 -0.00000 -0.82351 D35 1.22424 0.00000 0.00000 -0.00000 -0.00000 1.22423 D36 1.17167 -0.00000 0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00000 -0.00000 -2.94039 D38 -0.89264 -0.00000 0.00000 -0.00000 -0.00000 -0.89265 D39 1.15748 -0.00000 -0.00000 -0.00000 -0.00000 1.15748 D40 -0.92715 -0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 -0.00000 0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92718 0.00000 0.00000 -0.00001 -0.00000 1.92717 D64 -1.24575 0.00000 0.00000 -0.00001 -0.00001 -1.24576 D65 -2.17267 0.00000 0.00000 -0.00001 -0.00000 -2.17267 D66 0.93759 -0.00000 0.00000 -0.00001 -0.00001 0.93758 D67 -0.11052 0.00000 0.00000 -0.00001 -0.00000 -0.11053 D68 2.99973 -0.00000 0.00000 -0.00001 -0.00001 2.99973 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 0.00000 -0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12056 0.00000 0.00001 0.00001 0.00002 -3.12054 D90 0.02135 0.00000 0.00001 0.00001 0.00002 0.02137 D91 0.01992 0.00000 0.00001 0.00000 0.00002 0.01994 D92 -3.12136 0.00000 0.00002 0.00000 0.00002 -3.12134 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D102 0.00198 0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13989 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.321787D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713771 2.562428 2 9 0 -3.569251 -1.143971 1.731346 3 9 0 -7.010168 -1.112396 -1.439011 4 8 0 -0.873668 0.291280 -1.258010 5 7 0 -2.131476 2.040655 0.731704 6 7 0 1.550474 -1.017444 0.229470 7 7 0 -1.824203 2.743511 -0.380947 8 7 0 -3.485753 3.761318 0.752657 9 7 0 8.661945 0.927523 -1.671018 10 6 0 -1.561457 -0.209434 -0.138598 11 6 0 -0.886584 -1.561868 0.255934 12 6 0 -1.438707 0.801551 1.026243 13 6 0 -3.038261 -0.457413 -0.476343 14 6 0 -0.805188 -2.513034 -0.941186 15 6 0 0.478584 -1.382890 0.865905 16 6 0 -3.968998 -0.908067 0.461425 17 6 0 -3.519363 -0.241661 -1.770112 18 6 0 2.652346 -0.968150 1.054877 19 6 0 -5.304111 -1.135615 0.170100 20 6 0 -4.850927 -0.455907 -2.113850 21 6 0 -3.122975 2.659223 1.391465 22 6 0 2.404350 -1.315400 2.360720 23 6 0 -5.722296 -0.899864 -1.131301 24 6 0 3.949168 -0.565485 0.491101 25 6 0 -2.666654 3.762966 -0.324923 26 6 0 5.113454 -0.519664 1.274029 27 6 0 4.034996 -0.215448 -0.865051 28 6 0 6.325592 -0.136964 0.724157 29 6 0 5.242182 0.168867 -1.426843 30 6 0 6.397480 0.210521 -0.633517 31 6 0 7.645526 0.605687 -1.205358 32 1 0 -1.526740 -2.011918 1.020655 33 1 0 -0.380803 1.026756 1.183429 34 1 0 -1.859969 0.400826 1.948011 35 1 0 -0.152247 -2.099647 -1.711251 36 1 0 -1.796754 -2.677387 -1.370575 37 1 0 -0.403609 -3.479046 -0.624248 38 1 0 -1.072806 1.246470 -1.314438 39 1 0 -2.815686 0.097151 -2.521982 40 1 0 -5.988983 -1.484029 0.933910 41 1 0 -5.210745 -0.284921 -3.122160 42 1 0 -3.536307 2.282139 2.316580 43 1 0 3.087458 -1.360503 3.196791 44 1 0 -2.681047 4.529542 -1.087671 45 1 0 5.079864 -0.785891 2.325185 46 1 0 3.137091 -0.249199 -1.471476 47 1 0 7.218666 -0.105711 1.339033 48 1 0 5.296515 0.437526 -2.476512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753221 4.678896 0.000000 4 O 4.610597 4.273448 6.297596 0.000000 5 N 5.075396 3.634325 6.201240 2.932806 0.000000 6 N 2.562361 5.336968 8.722238 3.130785 4.812583 7 N 5.930076 4.755994 6.548416 2.772398 1.351449 8 N 7.155934 5.002665 6.401406 4.786119 2.189792 9 N 9.352613 12.863488 15.806019 9.565735 11.113508 10 C 3.861218 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369706 2.392979 3.841130 12 C 3.672103 2.970092 6.386067 2.407791 1.449849 13 C 5.017563 2.372173 4.139056 2.420125 2.919243 14 C 3.916357 4.081275 6.380549 2.822985 5.029283 15 C 1.749924 4.146208 7.840103 3.023647 4.307097 16 C 5.229514 1.352089 3.591953 3.738443 3.484895 17 C 6.259353 3.616193 3.612967 2.746995 3.659819 18 C 2.537978 6.260735 9.980204 4.400952 5.660592 19 C 6.536792 2.333944 2.345295 4.868712 4.524346 20 C 7.405308 4.111162 2.355570 4.136344 4.661052 21 C 5.958766 3.844342 6.111217 4.205503 1.342007 22 C 1.711966 6.009111 10.154424 5.140235 5.872862 23 C 7.497864 3.590255 1.341071 4.994405 5.001142 24 C 3.979085 7.641955 11.141432 5.201267 6.619976 25 C 7.072214 5.396383 6.623931 4.017220 2.090271 26 C 4.702261 8.717125 12.437610 6.550915 7.703140 27 C 4.977247 8.088758 11.096378 4.950371 6.757589 28 C 6.077373 9.996820 13.545230 7.479419 8.732930 29 C 6.294724 9.451934 12.319167 6.119404 7.907828 30 C 6.767011 10.332616 13.496813 7.298363 8.829287 31 C 8.191564 11.724196 14.757906 8.525156 10.069812 32 H 2.767125 2.330293 6.076766 3.305078 4.107621 33 H 3.270254 3.895955 7.443228 2.597010 2.072897 34 H 3.416072 2.314084 6.347150 3.356093 2.059650 35 H 4.385230 4.943754 6.933964 2.538190 5.198795 36 H 4.784495 3.887804 5.443672 3.110907 5.176054 37 H 3.821741 4.585051 7.064807 3.852008 5.940642 38 H 5.207853 4.606869 6.389995 0.977358 2.436844 39 H 6.469660 4.494334 4.497723 2.325242 3.851210 40 H 6.938364 2.570340 2.609920 5.841463 5.229211 41 H 8.360994 5.195092 2.599159 4.755766 5.453665 42 H 5.866367 3.475891 6.139629 4.881687 2.131596 43 H 2.446067 6.819545 11.113697 6.185802 6.699388 44 H 8.005344 6.397226 7.120126 4.610694 3.131567 45 H 4.432916 8.676870 12.666675 7.031652 7.907716 46 H 4.909961 7.485566 10.183959 4.052637 6.152660 47 H 6.775318 10.844863 14.532401 8.508119 9.612538 48 H 7.118628 9.940273 12.447214 6.291049 8.248498 6 7 8 9 10 6 N 0.000000 7 N 5.089777 0.000000 8 N 6.962318 2.254271 0.000000 9 N 7.613657 10.720139 12.707130 0.000000 10 C 3.236119 2.974500 4.501569 10.399949 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588703 2.428991 3.609082 10.455345 1.547260 13 C 4.676354 3.424755 4.416829 11.842302 1.535094 14 C 3.025949 5.383635 7.030080 10.099341 2.553951 15 C 1.299056 4.887192 6.495511 8.873634 2.558866 16 C 5.525426 4.317841 4.703349 12.940534 2.577666 17 C 5.504853 3.703322 4.731736 12.237691 2.548778 18 C 1.377625 5.989783 7.754706 6.865811 4.444792 19 C 6.855861 5.240328 5.256021 14.237169 3.867889 20 C 6.839912 4.732894 5.278782 13.590721 3.844864 21 C 6.058814 2.198944 1.324499 12.298859 3.606747 22 C 2.315191 6.470869 7.940544 7.774516 4.816365 23 C 7.399912 5.388167 5.502548 14.509894 4.332982 24 C 2.454883 6.711313 8.606258 5.395748 5.557903 25 C 6.398737 1.323689 1.353553 11.755376 4.127486 26 C 3.746161 7.843363 9.620031 4.833161 6.829803 27 C 2.830906 6.581794 8.659868 4.833696 5.643409 28 C 4.880749 8.714215 10.557457 3.511202 7.934427 29 C 4.216565 7.593186 9.686732 3.511404 6.934854 30 C 5.074063 8.606735 10.592824 2.591969 7.985361 31 C 6.468613 9.742983 11.734445 1.163411 9.304351 32 H 3.329294 4.966596 6.102443 10.940508 2.143367 33 H 2.969616 2.734579 4.159821 9.483091 2.160987 34 H 4.073818 3.303558 3.919815 11.139365 2.194416 35 H 2.799432 5.293517 7.178719 9.319622 2.834081 36 H 4.064417 5.510558 6.986970 11.066618 2.768379 37 H 3.256802 6.387292 7.988639 10.133995 3.502403 38 H 3.793489 1.917585 4.052117 9.746500 1.934177 39 H 5.279788 3.545460 4.959674 11.539050 2.710647 40 H 7.586656 6.078350 5.814867 15.074844 4.730523 41 H 7.581826 5.306064 5.861898 14.000977 4.714302 42 H 6.412380 3.228129 2.153226 12.904777 4.016948 43 H 3.359316 7.332636 8.684120 7.746324 5.836282 44 H 7.099977 2.103223 2.150471 11.915465 4.961060 45 H 4.111233 8.212549 9.824447 5.633537 7.107016 46 H 2.449647 5.895761 8.055624 5.652301 4.884107 47 H 5.847289 9.635864 11.396593 3.494430 8.904197 48 H 4.844802 7.772618 9.929923 3.495001 7.274352 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531156 3.906225 3.070549 0.000000 15 C 1.505915 2.910926 3.876382 2.488147 0.000000 16 C 3.157682 3.105509 1.395984 3.814831 4.491108 17 C 3.574820 3.638272 1.397084 3.634969 4.922862 18 C 3.676253 4.457507 5.915107 4.280827 2.221027 19 C 4.438875 4.407601 2.451923 4.834517 5.829653 20 C 4.749215 4.804647 2.442783 4.687742 6.175915 21 C 4.910039 2.533988 3.634460 6.129082 5.439312 22 C 3.914219 4.585999 6.197345 4.757945 2.438770 23 C 5.074129 5.089101 2.797995 5.178457 6.532462 24 C 4.942932 5.584295 7.054912 5.333694 3.585189 25 C 5.644458 3.479006 4.239412 6.575182 6.147392 26 C 6.174396 6.688634 8.337754 6.626540 4.732203 27 C 5.224118 5.879856 7.088061 5.358365 4.123978 28 C 7.366482 7.826646 9.445931 7.698512 5.979959 29 C 6.587029 7.145082 8.358314 6.633185 5.509674 30 C 7.549176 8.031808 9.460657 7.706545 6.310352 31 C 8.923596 9.356372 10.761271 9.011702 7.720727 32 H 1.094141 2.814851 2.634803 2.149553 2.107356 33 H 2.795896 1.092971 3.466941 4.150205 2.577937 34 H 2.768171 1.089816 2.828858 4.236815 3.133916 35 H 2.167550 4.191157 3.542740 1.090972 2.748349 36 H 2.172171 4.239805 2.696159 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222966 2.410524 2.732880 3.787454 3.751565 39 H 3.767041 3.870678 2.131130 3.654325 4.951819 40 H 5.147834 5.092879 3.427757 5.607725 6.468716 41 H 5.633870 5.711212 3.427796 5.397228 7.034107 42 H 5.103302 2.873507 3.943807 6.408256 5.626389 43 H 4.947948 5.465521 7.199438 5.796884 3.498536 44 H 6.490812 4.462058 5.036967 7.289594 6.982591 45 H 6.362581 6.833666 8.594208 6.948816 4.863916 46 H 4.571324 5.317950 6.258483 4.576867 3.717023 47 H 8.305936 8.710399 10.422276 8.681983 6.876317 48 H 7.049437 7.600330 8.618009 6.949375 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648157 6.826298 0.000000 19 C 1.385344 2.783685 8.007252 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782365 4.309039 6.828284 4.544214 4.997707 22 C 6.662792 7.301168 1.373794 8.015704 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925629 7.810051 1.470282 9.276382 9.178205 25 C 4.912534 4.341971 7.251143 5.585457 5.076435 26 C 9.126999 9.158036 2.511219 10.493985 10.524766 27 C 8.142677 7.608428 2.482822 9.441249 8.976467 28 C 10.326771 10.156548 3.780605 11.685644 11.535622 29 C 9.464205 8.777872 3.762844 10.745986 10.135737 30 C 10.483987 9.992001 4.273870 11.806147 11.364953 31 C 11.830756 11.211231 5.702409 13.138384 12.574326 32 H 2.737855 3.859111 4.307596 3.969872 4.826647 33 H 4.140044 4.492532 3.632653 5.471896 5.749117 34 H 2.893292 4.121991 4.799247 4.169381 5.116496 35 H 4.550601 3.846173 4.098474 5.568711 4.994153 36 H 3.347441 3.009946 5.347785 4.129442 3.849079 37 H 4.527761 4.636981 4.296850 5.489770 5.580047 38 H 4.022890 2.899623 4.939125 5.077611 4.220349 39 H 3.352806 1.084095 6.620284 3.867723 2.148173 40 H 2.152978 3.867071 8.657560 1.083442 3.411898 41 H 3.843479 2.165798 8.929874 3.401672 1.084156 42 H 3.715674 4.803218 7.103218 4.406082 5.371576 43 H 7.581589 8.340984 2.220599 8.923556 9.593704 44 H 5.798802 4.892123 7.953628 6.368395 5.533183 45 H 9.239612 9.540144 2.745860 10.611015 10.882763 46 H 7.393694 6.663153 2.671016 8.644906 8.016470 47 H 11.250679 11.179916 4.655730 12.619313 12.558667 48 H 9.812840 8.870175 4.630147 11.038687 10.193151 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078180 8.854900 0.000000 24 C 7.824615 2.538564 9.812299 0.000000 25 C 2.091044 7.662738 5.632865 7.947986 0.000000 26 C 8.829376 3.025448 11.106019 1.403794 9.023728 27 C 8.036924 3.778161 9.784890 1.403225 7.812275 28 C 9.876202 4.409443 12.213777 2.425971 9.857510 29 C 9.171727 4.960038 11.020404 2.426864 8.756795 30 C 10.036720 5.219097 12.180711 2.803780 9.740309 31 C 11.265927 6.624002 13.452540 4.232337 10.820566 32 H 4.950255 4.211220 4.844613 5.688424 6.038152 33 H 3.198083 3.824759 6.131997 4.665104 3.871316 34 H 2.646750 4.615211 5.107986 6.066499 4.137748 35 H 6.410843 4.871568 5.727239 4.901593 6.527969 36 H 6.153627 5.781595 4.315869 6.398561 6.582421 37 H 7.009736 4.634224 5.932767 5.355326 7.593267 38 H 3.677087 5.671030 5.124261 5.635901 3.138828 39 H 4.687611 7.285935 3.372894 7.435120 4.276385 40 H 5.058645 8.515414 2.162745 9.990328 6.336678 41 H 5.779236 9.439996 2.145544 9.850806 5.539162 42 H 1.081145 6.945189 5.176058 8.214236 3.150664 43 H 7.614911 1.080595 9.826308 2.948789 8.471258 44 H 3.136799 8.480330 6.223306 8.509499 1.081494 45 H 8.945793 2.727640 11.342264 2.165852 9.366095 46 H 7.472869 4.044678 8.889759 2.147374 7.148112 47 H 10.705006 5.068020 13.198550 3.408812 10.744997 48 H 9.528116 5.902218 11.180895 3.410001 8.893816 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141344 8.078519 7.520929 8.394568 33 H 5.708457 5.023806 6.822089 6.258391 7.064888 34 H 7.066130 6.560772 8.294000 7.866638 8.653668 35 H 6.255866 4.668969 7.193450 5.858917 7.028322 36 H 7.707184 6.350276 8.764368 7.592822 8.719446 37 H 6.542124 5.514551 7.633469 6.769519 7.737428 38 H 6.934639 5.331867 7.797823 6.407257 7.572451 39 H 8.812573 7.055140 9.703360 8.132264 9.405402 40 H 11.149431 10.262832 12.389808 11.595012 12.599714 41 H 11.223666 9.517516 12.161542 10.599232 11.882327 42 H 9.151797 8.584018 10.278372 9.774508 10.567630 43 H 2.916965 4.325222 4.253996 5.325393 5.300530 44 H 9.582607 8.226161 10.304297 9.050308 10.063789 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872975 2.146667 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384841 3.251647 0.000000 34 H 10.016993 2.606216 1.778850 0.000000 35 H 8.269222 3.059450 4.266826 4.749618 0.000000 36 H 9.998126 2.496746 4.716834 4.526854 1.776020 37 H 9.044960 2.473781 4.854942 4.877592 1.774119 38 H 8.742530 4.034329 2.601247 3.460970 3.493049 39 H 10.555997 4.319703 4.530220 4.581097 3.546423 40 H 13.958626 4.494197 6.149633 4.650789 6.437651 41 H 13.028854 5.806663 6.602040 6.115928 5.556285 42 H 11.842632 4.914948 3.580116 2.546624 6.846556 43 H 6.634818 5.143027 4.667062 5.398033 5.927132 44 H 11.047561 6.969086 4.766396 5.189974 7.122487 45 H 4.580813 6.844863 5.865849 7.050663 6.737489 46 H 4.596481 5.573976 4.588263 6.089830 3.781718 47 H 2.676233 8.956400 7.684961 9.113125 8.222553 48 H 2.676185 8.049023 6.780436 8.413859 6.059034 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990477 4.822312 0.000000 39 H 3.172069 4.712611 2.411789 0.000000 40 H 4.930471 6.132239 6.056360 4.951074 0.000000 41 H 4.521867 6.288924 4.768182 2.498500 4.300606 42 H 6.420129 7.187039 4.508408 5.357718 4.702278 43 H 6.815463 5.592504 6.667480 8.347229 9.355088 44 H 7.266487 8.339003 3.662843 4.660628 7.154877 45 H 8.032700 6.783857 7.431871 9.306692 11.177765 46 H 5.499918 4.866854 4.470449 6.054674 9.518189 47 H 9.758754 8.563465 8.810097 10.753456 13.285552 48 H 7.825615 7.159738 6.524804 8.119467 11.945118 41 42 43 44 45 41 H 0.000000 42 H 6.242871 0.000000 43 H 10.485523 7.610380 0.000000 44 H 5.806683 4.167879 9.291119 0.000000 45 H 11.654235 9.146108 2.249346 10.006656 0.000000 46 H 8.509547 8.080302 4.798977 7.538859 4.298494 47 H 13.206991 11.060148 4.700282 11.197267 2.451451 48 H 10.551839 10.217391 6.348167 9.072760 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741429 0.0622862 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2518008589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2302. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3045 346. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2302. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2536 2089. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000388 -0.000003153 -0.000002048 2 9 0.000000376 -0.000002321 -0.000000673 3 9 -0.000000115 0.000001437 -0.000000218 4 8 -0.000000111 0.000001533 0.000000586 5 7 -0.000000041 -0.000000915 0.000002869 6 7 0.000000187 -0.000000210 -0.000001302 7 7 -0.000000177 0.000000298 0.000003739 8 7 -0.000000192 -0.000001096 0.000005378 9 7 -0.000000280 0.000002413 -0.000000014 10 6 -0.000000056 0.000000076 0.000000094 11 6 0.000000027 -0.000000346 -0.000001675 12 6 0.000000102 -0.000001360 0.000001352 13 6 -0.000000040 0.000000413 0.000000030 14 6 -0.000000020 0.000001079 -0.000002865 15 6 0.000000238 -0.000001095 -0.000001660 16 6 -0.000000025 -0.000000759 -0.000000604 17 6 -0.000000240 0.000001981 0.000000352 18 6 0.000000092 -0.000001189 -0.000001572 19 6 0.000000126 -0.000000462 -0.000000492 20 6 -0.000000343 0.000002342 0.000000279 21 6 0.000000153 -0.000001946 0.000003897 22 6 0.000000462 -0.000002828 -0.000001867 23 6 -0.000000151 0.000001119 -0.000000156 24 6 0.000000108 -0.000000440 -0.000001162 25 6 -0.000000061 0.000000182 0.000005051 26 6 0.000000155 -0.000001371 -0.000001262 27 6 -0.000000124 0.000001201 -0.000000719 28 6 0.000000135 -0.000000662 -0.000000826 29 6 -0.000000348 0.000001935 -0.000000494 30 6 -0.000000146 0.000001035 -0.000000571 31 6 -0.000000106 0.000001830 -0.000000276 32 1 0.000000229 -0.000001331 -0.000002131 33 1 0.000000105 -0.000001499 0.000001431 34 1 0.000000272 -0.000002493 0.000000877 35 1 -0.000000157 0.000002069 -0.000002437 36 1 -0.000000074 0.000001583 -0.000002907 37 1 0.000000053 0.000000729 -0.000004094 38 1 -0.000000232 0.000001550 0.000001767 39 1 -0.000000384 0.000002933 0.000000643 40 1 0.000000201 -0.000001433 -0.000000845 41 1 -0.000000444 0.000003583 0.000000504 42 1 0.000000239 -0.000002996 0.000003410 43 1 0.000000514 -0.000003828 -0.000002005 44 1 -0.000000375 0.000001206 0.000006055 45 1 0.000000395 -0.000002625 -0.000001597 46 1 -0.000000170 0.000001910 -0.000000640 47 1 0.000000218 -0.000001328 -0.000001053 48 1 -0.000000364 0.000003248 -0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006055 RMS 0.000001642 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 0.000000035 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 40 DE= 2.27D-12 DEPred=-2.32D-12 R=-9.79D-01 Trust test=-9.79D-01 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00036 0.00200 0.00324 0.00363 0.00516 Eigenvalues --- 0.00536 0.00985 0.01284 0.01353 0.01488 Eigenvalues --- 0.01769 0.01798 0.01884 0.02013 0.02061 Eigenvalues --- 0.02119 0.02130 0.02144 0.02160 0.02169 Eigenvalues --- 0.02174 0.02186 0.02203 0.02210 0.02229 Eigenvalues --- 0.02236 0.02261 0.02267 0.02281 0.02421 Eigenvalues --- 0.02460 0.02505 0.02936 0.03830 0.04183 Eigenvalues --- 0.04692 0.04903 0.05095 0.05390 0.05539 Eigenvalues --- 0.05594 0.05677 0.05749 0.05857 0.06459 Eigenvalues --- 0.06743 0.07891 0.08888 0.09285 0.12399 Eigenvalues --- 0.13798 0.15004 0.15393 0.15913 0.15984 Eigenvalues --- 0.15998 0.16003 0.16005 0.16006 0.16012 Eigenvalues --- 0.16061 0.16101 0.16245 0.16495 0.17013 Eigenvalues --- 0.17799 0.18529 0.19585 0.20729 0.21975 Eigenvalues --- 0.22492 0.22597 0.23299 0.23546 0.23994 Eigenvalues --- 0.24136 0.24433 0.24620 0.24732 0.24970 Eigenvalues --- 0.25047 0.25568 0.25865 0.26310 0.26398 Eigenvalues --- 0.27423 0.28265 0.29235 0.30437 0.31696 Eigenvalues --- 0.31847 0.32864 0.33422 0.34364 0.34445 Eigenvalues --- 0.34514 0.34539 0.34607 0.34832 0.35193 Eigenvalues --- 0.35380 0.35401 0.35448 0.35478 0.35501 Eigenvalues --- 0.35546 0.35616 0.35868 0.35988 0.36385 Eigenvalues --- 0.38021 0.40956 0.41092 0.41750 0.42208 Eigenvalues --- 0.42842 0.43324 0.44544 0.45383 0.45802 Eigenvalues --- 0.46414 0.46951 0.47083 0.47533 0.47597 Eigenvalues --- 0.47776 0.48380 0.49894 0.51237 0.51967 Eigenvalues --- 0.53254 0.53842 0.55319 0.56629 0.60979 Eigenvalues --- 0.63664 0.65461 1.25605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.90871532D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28325 0.71675 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55508 0.00000 -0.00000 0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 -0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 -0.00000 0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 0.00000 -0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 0.00000 0.00000 -0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 -0.00000 0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 0.00000 2.63803 R25 2.64011 0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 0.00000 2.65171 R42 2.04373 0.00000 -0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 -0.00000 0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 -0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 -0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 0.00000 -0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 0.00000 1.90486 A11 1.93153 0.00000 0.00000 -0.00000 0.00000 1.93153 A12 1.91908 -0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90851 0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 0.00000 1.94263 A16 1.97257 -0.00000 0.00000 -0.00000 0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 -0.00000 1.85446 A18 1.92019 0.00000 0.00000 0.00000 0.00000 1.92019 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 0.00000 -0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 -0.00000 0.00000 1.90526 A27 2.14809 -0.00000 -0.00000 0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 -0.00000 0.00000 0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 -0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 0.00000 2.04180 A41 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 -0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 0.00000 0.00000 -0.00000 0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 0.00000 -0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 -0.00000 0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 -0.00000 0.00000 2.00193 A67 2.12295 0.00000 -0.00000 0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 0.00000 0.00000 -0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 -0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 0.00000 -0.00000 0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 -0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 0.00000 -0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 -0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72555 -0.00000 -0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 -0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 -0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11946 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 -0.00000 0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 0.00000 -0.00000 -3.12058 D22 0.00547 0.00000 0.00000 -0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 -0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 0.00000 -0.00000 3.13822 D30 -0.92454 -0.00000 0.00000 0.00000 0.00000 -0.92454 D31 1.24659 0.00000 0.00000 0.00000 0.00000 1.24660 D32 -2.98885 -0.00000 0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 0.00000 0.00000 -2.99464 D34 -0.82351 0.00000 0.00000 0.00000 0.00000 -0.82350 D35 1.22423 -0.00000 0.00000 0.00000 0.00000 1.22424 D36 1.17167 0.00000 0.00000 0.00000 0.00000 1.17167 D37 -2.94039 0.00000 0.00000 0.00000 0.00000 -2.94038 D38 -0.89265 0.00000 0.00000 0.00000 0.00000 -0.89265 D39 1.15748 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 -0.00000 0.00000 0.00000 0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98933 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 -0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 -0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 -0.00000 0.00000 -3.06325 D57 -1.07253 0.00000 0.00000 -0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 -0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 -0.00000 0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 -0.00000 0.00000 -1.02574 D63 1.92717 -0.00000 0.00000 -0.00000 0.00000 1.92718 D64 -1.24576 -0.00000 0.00000 -0.00000 0.00000 -1.24575 D65 -2.17267 -0.00000 0.00000 -0.00000 0.00000 -2.17267 D66 0.93758 0.00000 0.00000 -0.00000 0.00000 0.93759 D67 -0.11053 -0.00000 0.00000 -0.00000 0.00000 -0.11052 D68 2.99973 0.00000 0.00000 -0.00000 0.00000 2.99973 D69 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 -0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 -0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D89 -3.12054 -0.00000 -0.00001 0.00000 -0.00001 -3.12055 D90 0.02137 -0.00000 -0.00001 0.00000 -0.00001 0.02136 D91 0.01994 -0.00000 -0.00001 0.00000 -0.00001 0.01992 D92 -3.12134 -0.00000 -0.00001 0.00000 -0.00001 -3.12135 D93 -3.14144 0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 -0.00000 0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 0.00000 -0.00000 -3.13992 D105 3.14126 -0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13989 D112 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.467373D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713782 2.562423 2 9 0 -3.569248 -1.143968 1.731346 3 9 0 -7.010172 -1.112391 -1.439003 4 8 0 -0.873668 0.291278 -1.258014 5 7 0 -2.131471 2.040654 0.731703 6 7 0 1.550473 -1.017445 0.229467 7 7 0 -1.824202 2.743508 -0.380950 8 7 0 -3.485745 3.761320 0.752662 9 7 0 8.661944 0.927533 -1.671011 10 6 0 -1.561457 -0.209436 -0.138601 11 6 0 -0.886585 -1.561870 0.255930 12 6 0 -1.438703 0.801549 1.026240 13 6 0 -3.038261 -0.457412 -0.476344 14 6 0 -0.805190 -2.513036 -0.941191 15 6 0 0.478584 -1.382894 0.865901 16 6 0 -3.968997 -0.908064 0.461427 17 6 0 -3.519366 -0.241661 -1.770111 18 6 0 2.652345 -0.968154 1.054875 19 6 0 -5.304111 -1.135611 0.170105 20 6 0 -4.850931 -0.455905 -2.113847 21 6 0 -3.122966 2.659224 1.391468 22 6 0 2.404349 -1.315409 2.360716 23 6 0 -5.722299 -0.899860 -1.131296 24 6 0 3.949167 -0.565486 0.491102 25 6 0 -2.666652 3.762965 -0.324923 26 6 0 5.113450 -0.519651 1.274034 27 6 0 4.034999 -0.215459 -0.865053 28 6 0 6.325587 -0.136949 0.724163 29 6 0 5.242184 0.168859 -1.426844 30 6 0 6.397478 0.210525 -0.633513 31 6 0 7.645525 0.605694 -1.205352 32 1 0 -1.526741 -2.011920 1.020651 33 1 0 -0.380798 1.026753 1.183423 34 1 0 -1.859963 0.400824 1.948009 35 1 0 -0.152248 -2.099649 -1.711255 36 1 0 -1.796756 -2.677386 -1.370581 37 1 0 -0.403613 -3.479049 -0.624253 38 1 0 -1.072807 1.246468 -1.314443 39 1 0 -2.815690 0.097150 -2.521983 40 1 0 -5.988983 -1.484023 0.933916 41 1 0 -5.210751 -0.284919 -3.122156 42 1 0 -3.536294 2.282142 2.316586 43 1 0 3.087456 -1.360518 3.196787 44 1 0 -2.681047 4.529540 -1.087671 45 1 0 5.079857 -0.785869 2.325192 46 1 0 3.137095 -0.249220 -1.471482 47 1 0 7.218658 -0.105685 1.339043 48 1 0 5.296520 0.437510 -2.476515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753218 4.678896 0.000000 4 O 4.610600 4.273448 6.297596 0.000000 5 N 5.075398 3.634323 6.201239 2.932807 0.000000 6 N 2.562361 5.336965 8.722238 3.130785 4.812579 7 N 5.930080 4.755991 6.548413 2.772398 1.351449 8 N 7.155936 5.002663 6.401408 4.786121 2.189792 9 N 9.352613 12.863483 15.806022 9.565735 11.113500 10 C 3.861219 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392979 3.841130 12 C 3.672105 2.970090 6.386067 2.407791 1.449849 13 C 5.017563 2.372172 4.139056 2.420126 2.919243 14 C 3.916356 4.081277 6.380551 2.822984 5.029283 15 C 1.749924 4.146206 7.840103 3.023649 4.307096 16 C 5.229512 1.352089 3.591953 3.738444 3.484894 17 C 6.259353 3.616193 3.612967 2.746995 3.659820 18 C 2.537978 6.260731 9.980204 4.400954 5.660588 19 C 6.536789 2.333944 2.345295 4.868713 4.524345 20 C 7.405307 4.111162 2.355570 4.136345 4.661053 21 C 5.958767 3.844341 6.111221 4.205504 1.342007 22 C 1.711966 6.009107 10.154422 5.140238 5.872862 23 C 7.497862 3.590255 1.341071 4.994405 5.001142 24 C 3.979085 7.641951 11.141432 5.201268 6.619971 25 C 7.072217 5.396380 6.623929 4.017221 2.090271 26 C 4.702261 8.717118 12.437609 6.550912 7.703127 27 C 4.977248 8.088757 11.096382 4.950375 6.757590 28 C 6.077373 9.996813 13.545229 7.479417 8.732917 29 C 6.294724 9.451932 12.319171 6.119407 7.907827 30 C 6.767011 10.332611 13.496815 7.298363 8.829279 31 C 8.191564 11.724191 14.757908 8.525156 10.069804 32 H 2.767125 2.330293 6.076764 3.305078 4.107620 33 H 3.270258 3.895954 7.443228 2.597010 2.072897 34 H 3.416072 2.314083 6.347150 3.356093 2.059650 35 H 4.385229 4.943756 6.933969 2.538190 5.198796 36 H 4.784494 3.887808 5.443675 3.110905 5.176053 37 H 3.821738 4.585051 7.064807 3.852008 5.940642 38 H 5.207858 4.606868 6.389994 0.977358 2.436845 39 H 6.469661 4.494334 4.497723 2.325243 3.851212 40 H 6.938360 2.570340 2.609920 5.841463 5.229209 41 H 8.360994 5.195092 2.599159 4.755767 5.453667 42 H 5.866365 3.475892 6.139636 4.881689 2.131596 43 H 2.446067 6.819540 11.113695 6.185806 6.699389 44 H 8.005349 6.397222 7.120122 4.610694 3.131567 45 H 4.432916 8.676860 12.666672 7.031648 7.907698 46 H 4.909961 7.485568 10.183965 4.052645 6.152669 47 H 6.775318 10.844854 14.532398 8.508116 9.612521 48 H 7.118628 9.940273 12.447220 6.291053 8.248502 6 7 8 9 10 6 N 0.000000 7 N 5.089775 0.000000 8 N 6.962314 2.254271 0.000000 9 N 7.613657 10.720134 12.707119 0.000000 10 C 3.236118 2.974499 4.501570 10.399947 0.000000 11 C 2.497268 4.452081 5.944638 10.054085 1.562109 12 C 3.588698 2.428991 3.609082 10.455338 1.547260 13 C 4.676354 3.424752 4.416831 11.842301 1.535094 14 C 3.025951 5.383633 7.030082 10.099345 2.553951 15 C 1.299056 4.887193 6.495511 8.873634 2.558866 16 C 5.525424 4.317838 4.703349 12.940532 2.577666 17 C 5.504854 3.703320 4.731740 12.237693 2.548779 18 C 1.377625 5.989783 7.754702 6.865811 4.444791 19 C 6.855860 5.240324 5.256021 14.237168 3.867889 20 C 6.839914 4.732891 5.278786 13.590724 3.844864 21 C 6.058810 2.198944 1.324499 12.298846 3.606748 22 C 2.315191 6.470872 7.940543 7.774516 4.816366 23 C 7.399913 5.388163 5.502550 14.509896 4.332982 24 C 2.454884 6.711312 8.606252 5.395748 5.557902 25 C 6.398735 1.323689 1.353553 11.755369 4.127486 26 C 3.746161 7.843354 9.620015 4.833161 6.829799 27 C 2.830906 6.581799 8.659870 4.833696 5.643411 28 C 4.880749 8.714205 10.557440 3.511202 7.934424 29 C 4.216565 7.593190 9.686731 3.511404 6.934855 30 C 5.074063 8.606732 10.592815 2.591969 7.985359 31 C 6.468613 9.742978 11.734435 1.163411 9.304349 32 H 3.329294 4.966595 6.102443 10.940509 2.143366 33 H 2.969610 2.734580 4.159820 9.483081 2.160987 34 H 4.073812 3.303558 3.919815 11.139356 2.194416 35 H 2.799433 5.293517 7.178722 9.319626 2.834082 36 H 4.064419 5.510555 6.986972 11.066621 2.768378 37 H 3.256806 6.387291 7.988640 10.134002 3.502403 38 H 3.793490 1.917585 4.052119 9.746499 1.934177 39 H 5.279790 3.545460 4.959679 11.539054 2.710647 40 H 7.586655 6.078345 5.814866 15.074843 4.730523 41 H 7.581828 5.306062 5.861903 14.000983 4.714302 42 H 6.412374 3.228129 2.153226 12.904762 4.016950 43 H 3.359316 7.332641 8.684120 7.746324 5.836283 44 H 7.099976 2.103223 2.150471 11.915459 4.961059 45 H 4.111234 8.212535 9.824424 5.633536 7.107011 46 H 2.449647 5.895774 8.055635 5.652301 4.884112 47 H 5.847289 9.635850 11.396571 3.494430 8.904191 48 H 4.844802 7.772626 9.929928 3.495001 7.274354 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531156 3.906225 3.070551 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814833 4.491106 17 C 3.574819 3.638273 1.397084 3.634970 4.922862 18 C 3.676253 4.457503 5.915107 4.280828 2.221027 19 C 4.438874 4.407601 2.451923 4.834519 5.829652 20 C 4.749215 4.804647 2.442783 4.687743 6.175915 21 C 4.910039 2.533987 3.634463 6.129083 5.439311 22 C 3.914219 4.585999 6.197344 4.757945 2.438770 23 C 5.074129 5.089101 2.797995 5.178459 6.532462 24 C 4.942932 5.584290 7.054912 5.333697 3.585189 25 C 5.644457 3.479006 4.239411 6.575182 6.147392 26 C 6.174396 6.688622 8.337751 6.626545 4.732203 27 C 5.224118 5.879855 7.088063 5.358365 4.123978 28 C 7.366482 7.826635 9.445929 7.698517 5.979960 29 C 6.587030 7.145080 8.358316 6.633185 5.509674 30 C 7.549177 8.031801 9.460657 7.706548 6.310352 31 C 8.923597 9.356364 10.761270 9.011705 7.720727 32 H 1.094141 2.814852 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577936 34 H 2.768170 1.089816 2.828859 4.236815 3.133913 35 H 2.167550 4.191157 3.542742 1.090972 2.748348 36 H 2.172170 4.239804 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732879 3.787454 3.751568 39 H 3.767041 3.870680 2.131130 3.654324 4.951821 40 H 5.147833 5.092878 3.427757 5.607727 6.468714 41 H 5.633869 5.711213 3.427796 5.397229 7.034108 42 H 5.103302 2.873507 3.943812 6.408259 5.626386 43 H 4.947948 5.465521 7.199438 5.796884 3.498535 44 H 6.490812 4.462057 5.036965 7.289593 6.982592 45 H 6.362582 6.833651 8.594203 6.948823 4.863917 46 H 4.571324 5.317956 6.258488 4.576864 3.717023 47 H 8.305936 8.710386 10.422272 8.681990 6.876317 48 H 7.049437 7.600332 8.618013 6.949374 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648155 6.826299 0.000000 19 C 1.385344 2.783685 8.007251 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782366 4.309043 6.828278 4.544216 4.997712 22 C 6.662790 7.301169 1.373794 8.015701 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386284 24 C 7.925627 7.810053 1.470282 9.276381 9.178207 25 C 4.912531 4.341972 7.251142 5.585454 5.076435 26 C 9.126995 9.158035 2.511219 10.493981 10.524765 27 C 8.142678 7.608432 2.482822 9.441250 8.976472 28 C 10.326767 10.156548 3.780605 11.685640 11.535622 29 C 9.464206 8.777877 3.762844 10.745987 10.135742 30 C 10.483985 9.992003 4.273870 11.806146 11.364956 31 C 11.830754 11.211233 5.702409 13.138383 12.574330 32 H 2.737853 3.859109 4.307596 3.969870 4.826644 33 H 4.140044 4.492532 3.632648 5.471896 5.749117 34 H 2.893292 4.121992 4.799241 4.169380 5.116497 35 H 4.550604 3.846176 4.098475 5.568715 4.994157 36 H 3.347444 3.009945 5.347786 4.129446 3.849079 37 H 4.527761 4.636980 4.296853 5.489771 5.580047 38 H 4.022889 2.899622 4.939127 5.077610 4.220348 39 H 3.352806 1.084095 6.620287 3.867723 2.148173 40 H 2.152978 3.867071 8.657557 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715678 4.803225 7.103210 4.406087 5.371584 43 H 7.581586 8.340985 2.220599 8.923553 9.593704 44 H 5.798798 4.892122 7.953629 6.368391 5.533181 45 H 9.239605 9.540142 2.745860 10.611009 10.882761 46 H 7.393697 6.663161 2.671016 8.644910 8.016478 47 H 11.250674 11.179915 4.655730 12.619308 12.558666 48 H 9.812843 8.870182 4.630148 11.038691 10.193158 21 22 23 24 25 21 C 0.000000 22 C 6.876653 0.000000 23 C 5.078184 8.854899 0.000000 24 C 7.824607 2.538564 9.812300 0.000000 25 C 2.091044 7.662740 5.632864 7.947983 0.000000 26 C 8.829359 3.025448 11.106017 1.403795 9.023716 27 C 8.036924 3.778161 9.784894 1.403225 7.812280 28 C 9.876185 4.409442 12.213775 2.425971 9.857498 29 C 9.171725 4.960038 11.020408 2.426864 8.756798 30 C 10.036709 5.219097 12.180712 2.803780 9.740304 31 C 11.265916 6.624002 13.452542 4.232337 10.820559 32 H 4.950256 4.211220 4.844611 5.688424 6.038151 33 H 3.198082 3.824759 6.131997 4.665097 3.871317 34 H 2.646750 4.615208 5.107987 6.066492 4.137748 35 H 6.410845 4.871567 5.727243 4.901595 6.527970 36 H 6.153630 5.781595 4.315871 6.398563 6.582419 37 H 7.009737 4.634224 5.932767 5.355330 7.593267 38 H 3.677089 5.671034 5.124260 5.635902 3.138829 39 H 4.687616 7.285937 3.372894 7.435123 4.276387 40 H 5.058646 8.515410 2.162745 9.990326 6.336674 41 H 5.779242 9.439997 2.145544 9.850809 5.539163 42 H 1.081145 6.945183 5.176065 8.214226 3.150664 43 H 7.614909 1.080595 9.826306 2.948789 8.471262 44 H 3.136799 8.480334 6.223303 8.509497 1.081494 45 H 8.945770 2.727640 11.342260 2.165853 9.366077 46 H 7.472877 4.044678 8.889765 2.147374 7.148126 47 H 10.704983 5.068020 13.198548 3.408812 10.744980 48 H 9.528119 5.902219 11.180901 3.410001 8.893824 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452740 1.428558 32 H 6.810522 6.141344 8.078520 7.520929 8.394569 33 H 5.708444 5.023804 6.822076 6.258387 7.064879 34 H 7.066117 6.560770 8.293988 7.866634 8.653659 35 H 6.255870 4.668968 7.193455 5.858918 7.028325 36 H 7.707188 6.350276 8.764373 7.592823 8.719448 37 H 6.542134 5.514552 7.633479 6.769521 7.737435 38 H 6.934635 5.331873 7.797820 6.407261 7.572451 39 H 8.812573 7.055146 9.703361 8.132270 9.405405 40 H 11.149426 10.262833 12.389803 11.595012 12.599712 41 H 11.223667 9.517522 12.161544 10.599238 11.882331 42 H 9.151777 8.584015 10.278351 9.774503 10.567616 43 H 2.916965 4.325222 4.253996 5.325393 5.300530 44 H 9.582597 8.226168 10.304286 9.050313 10.063785 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872975 2.146667 3.397595 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384832 3.251648 0.000000 34 H 10.016984 2.606217 1.778850 0.000000 35 H 8.269225 3.059450 4.266824 4.749618 0.000000 36 H 9.998129 2.496746 4.716833 4.526854 1.776020 37 H 9.044967 2.473781 4.854942 4.877592 1.774120 38 H 8.742529 4.034329 2.601248 3.460971 3.493049 39 H 10.556001 4.319701 4.530221 4.581098 3.546425 40 H 13.958624 4.494196 6.149632 4.650789 6.437655 41 H 13.028859 5.806660 6.602041 6.115930 5.556288 42 H 11.842618 4.914949 3.580114 2.546624 6.846559 43 H 6.634818 5.143026 4.667064 5.398031 5.927131 44 H 11.047556 6.969085 4.766396 5.189973 7.122488 45 H 4.580813 6.844865 5.865832 7.050646 6.737495 46 H 4.596481 5.573976 4.588268 6.089833 3.781714 47 H 2.676233 8.956401 7.684945 9.113109 8.222558 48 H 2.676185 8.049023 6.780435 8.413858 6.059032 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990474 4.822312 0.000000 39 H 3.172066 4.712610 2.411789 0.000000 40 H 4.930475 6.132240 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768181 2.498499 4.300606 42 H 6.420134 7.187040 4.508410 5.357725 4.702282 43 H 6.815462 5.592503 6.667486 8.347231 9.355083 44 H 7.266484 8.339002 3.662843 4.660629 7.154872 45 H 8.032707 6.783870 7.431865 9.306691 11.177758 46 H 5.499915 4.866848 4.470461 6.054683 9.518192 47 H 9.758760 8.563477 8.810092 10.753456 13.285546 48 H 7.825614 7.159736 6.524811 8.119475 11.945120 41 42 43 44 45 41 H 0.000000 42 H 6.242879 0.000000 43 H 10.485523 7.610374 0.000000 44 H 5.806682 4.167879 9.291124 0.000000 45 H 11.654234 9.146082 2.249346 10.006639 0.000000 46 H 8.509556 8.080308 4.798977 7.538875 4.298494 47 H 13.206992 11.060122 4.700282 11.197251 2.451451 48 H 10.551848 10.217392 6.348167 9.072771 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741429 0.0622862 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2518846595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1636 1437. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2913 1151. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000467 -0.000003131 -0.000002147 2 9 0.000000287 -0.000002299 -0.000000840 3 9 -0.000000189 0.000001426 -0.000000240 4 8 -0.000000178 0.000001492 0.000000596 5 7 0.000000061 -0.000001117 0.000002938 6 7 0.000000058 -0.000000251 -0.000001394 7 7 -0.000000156 0.000000353 0.000003767 8 7 -0.000000005 -0.000001098 0.000005158 9 7 -0.000000300 0.000002403 -0.000000001 10 6 -0.000000031 0.000000085 0.000000084 11 6 0.000000124 -0.000000372 -0.000001658 12 6 0.000000109 -0.000001331 0.000001300 13 6 -0.000000089 0.000000416 0.000000008 14 6 -0.000000027 0.000001089 -0.000002856 15 6 0.000000143 -0.000001084 -0.000001618 16 6 0.000000165 -0.000000772 -0.000000336 17 6 -0.000000250 0.000001996 0.000000322 18 6 0.000000208 -0.000001215 -0.000001397 19 6 0.000000103 -0.000000477 -0.000000466 20 6 -0.000000268 0.000002368 0.000000236 21 6 0.000000080 -0.000001805 0.000003777 22 6 0.000000393 -0.000002814 -0.000001833 23 6 -0.000000141 0.000001115 -0.000000193 24 6 0.000000111 -0.000000450 -0.000001140 25 6 -0.000000322 0.000000303 0.000005208 26 6 0.000000252 -0.000001354 -0.000001261 27 6 -0.000000114 0.000001224 -0.000000763 28 6 0.000000099 -0.000000632 -0.000000991 29 6 -0.000000182 0.000001967 -0.000000439 30 6 -0.000000121 0.000001025 -0.000000541 31 6 -0.000000201 0.000001799 -0.000000249 32 1 0.000000232 -0.000001337 -0.000002134 33 1 0.000000131 -0.000001497 0.000001431 34 1 0.000000258 -0.000002506 0.000000879 35 1 -0.000000154 0.000002073 -0.000002445 36 1 -0.000000084 0.000001579 -0.000002913 37 1 0.000000062 0.000000724 -0.000004098 38 1 -0.000000245 0.000001544 0.000001805 39 1 -0.000000377 0.000002949 0.000000646 40 1 0.000000190 -0.000001443 -0.000000831 41 1 -0.000000446 0.000003578 0.000000527 42 1 0.000000219 -0.000003048 0.000003461 43 1 0.000000533 -0.000003808 -0.000002011 44 1 -0.000000351 0.000001168 0.000006086 45 1 0.000000354 -0.000002667 -0.000001592 46 1 -0.000000218 0.000001932 -0.000000655 47 1 0.000000193 -0.000001358 -0.000001073 48 1 -0.000000383 0.000003256 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006086 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000017 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 41 DE= 3.64D-12 DEPred=-5.47D-12 R=-6.65D-01 Trust test=-6.65D-01 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00046 0.00200 0.00319 0.00356 0.00514 Eigenvalues --- 0.00536 0.00985 0.01275 0.01355 0.01486 Eigenvalues --- 0.01765 0.01798 0.01882 0.02010 0.02061 Eigenvalues --- 0.02119 0.02131 0.02144 0.02160 0.02169 Eigenvalues --- 0.02174 0.02187 0.02203 0.02210 0.02229 Eigenvalues --- 0.02236 0.02261 0.02267 0.02281 0.02415 Eigenvalues --- 0.02459 0.02505 0.02933 0.03823 0.04095 Eigenvalues --- 0.04695 0.04898 0.05092 0.05403 0.05541 Eigenvalues --- 0.05593 0.05677 0.05751 0.05859 0.06464 Eigenvalues --- 0.06746 0.07889 0.08891 0.09283 0.12394 Eigenvalues --- 0.13766 0.14992 0.15370 0.15906 0.15982 Eigenvalues --- 0.15998 0.16003 0.16005 0.16006 0.16011 Eigenvalues --- 0.16060 0.16099 0.16236 0.16501 0.17030 Eigenvalues --- 0.17792 0.18509 0.19565 0.20711 0.21968 Eigenvalues --- 0.22490 0.22593 0.23292 0.23547 0.23977 Eigenvalues --- 0.24118 0.24405 0.24615 0.24720 0.24970 Eigenvalues --- 0.25046 0.25569 0.25859 0.26299 0.26404 Eigenvalues --- 0.27419 0.28270 0.29232 0.30363 0.31691 Eigenvalues --- 0.31849 0.32861 0.33418 0.34367 0.34445 Eigenvalues --- 0.34515 0.34540 0.34604 0.34833 0.35193 Eigenvalues --- 0.35379 0.35400 0.35449 0.35477 0.35501 Eigenvalues --- 0.35542 0.35614 0.35866 0.35983 0.36377 Eigenvalues --- 0.38069 0.40925 0.41087 0.41718 0.42197 Eigenvalues --- 0.42836 0.43327 0.44526 0.45371 0.45794 Eigenvalues --- 0.46409 0.46961 0.47079 0.47533 0.47598 Eigenvalues --- 0.47774 0.48383 0.49845 0.51295 0.51995 Eigenvalues --- 0.53250 0.53934 0.55315 0.56635 0.60991 Eigenvalues --- 0.63629 0.65446 1.25592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.38647381D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74539 0.25461 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 -0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 -0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 0.00000 2.60333 R12 2.50141 0.00000 -0.00000 0.00000 0.00000 2.50141 R13 2.50294 0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 0.00000 -0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65279 0.00000 -0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 -0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86956 -0.00000 0.00000 0.00000 0.00000 1.86956 A3 2.09797 -0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 -0.00000 0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 0.00000 0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 -0.00000 0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85446 A18 1.92019 -0.00000 -0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 -0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 -0.00000 0.00000 -0.00000 1.94532 A26 1.90526 -0.00000 -0.00000 0.00000 0.00000 1.90526 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 -0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 0.00000 -0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 -0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 -0.00000 0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 -0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 0.00000 -0.00000 0.00000 0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 -0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 -0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 0.00000 0.00000 3.12093 D3 -0.00374 0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80482 -0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72556 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 -0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 -0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 -0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 -0.00000 0.00000 -3.12058 D22 0.00547 -0.00000 -0.00000 0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 0.00000 -0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D30 -0.92454 -0.00000 -0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 -0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 -0.00000 -0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99464 -0.00000 -0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 -0.00000 -0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00000 -0.00000 -0.00000 1.22423 D36 1.17167 0.00000 -0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 -0.00000 -0.00000 -0.00000 -2.94039 D38 -0.89265 0.00000 -0.00000 -0.00000 -0.00000 -0.89265 D39 1.15748 -0.00000 -0.00000 0.00000 -0.00000 1.15748 D40 -0.92715 0.00000 -0.00000 0.00000 -0.00000 -0.92715 D41 -3.02719 -0.00000 -0.00000 0.00000 -0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 0.00000 -0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 0.00000 -0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 -0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98933 -0.00000 -0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 -0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06325 0.00000 -0.00000 0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 -0.00000 0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 -0.00000 0.00000 -0.00000 -1.02574 D63 1.92718 0.00000 -0.00000 -0.00000 -0.00000 1.92718 D64 -1.24575 -0.00000 -0.00000 -0.00000 -0.00000 -1.24575 D65 -2.17267 0.00000 -0.00000 -0.00000 -0.00000 -2.17267 D66 0.93759 -0.00000 -0.00000 -0.00000 -0.00000 0.93758 D67 -0.11052 0.00000 -0.00000 -0.00000 -0.00000 -0.11053 D68 2.99973 -0.00000 -0.00000 -0.00000 -0.00000 2.99973 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 -0.00000 0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12055 0.00000 0.00000 0.00000 0.00000 -3.12055 D90 0.02136 0.00000 0.00000 0.00000 0.00000 0.02136 D91 0.01992 0.00000 0.00000 0.00000 0.00000 0.01992 D92 -3.12135 0.00000 0.00000 -0.00000 0.00000 -3.12135 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 -0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 0.00000 -0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13989 -0.00000 -0.00000 -0.00000 -0.00000 3.13989 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D120 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.109828D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713778 2.562424 2 9 0 -3.569248 -1.143970 1.731346 3 9 0 -7.010171 -1.112393 -1.439005 4 8 0 -0.873667 0.291280 -1.258012 5 7 0 -2.131473 2.040654 0.731703 6 7 0 1.550473 -1.017445 0.229468 7 7 0 -1.824203 2.743509 -0.380948 8 7 0 -3.485749 3.761319 0.752660 9 7 0 8.661945 0.927528 -1.671014 10 6 0 -1.561457 -0.209435 -0.138600 11 6 0 -0.886584 -1.561869 0.255931 12 6 0 -1.438704 0.801550 1.026241 13 6 0 -3.038261 -0.457412 -0.476344 14 6 0 -0.805189 -2.513035 -0.941190 15 6 0 0.478584 -1.382892 0.865902 16 6 0 -3.968997 -0.908066 0.461426 17 6 0 -3.519365 -0.241660 -1.770112 18 6 0 2.652346 -0.968152 1.054876 19 6 0 -5.304111 -1.135613 0.170103 20 6 0 -4.850930 -0.455905 -2.113848 21 6 0 -3.122970 2.659224 1.391467 22 6 0 2.404349 -1.315406 2.360717 23 6 0 -5.722298 -0.899861 -1.131297 24 6 0 3.949167 -0.565485 0.491101 25 6 0 -2.666653 3.762965 -0.324923 26 6 0 5.113451 -0.519654 1.274033 27 6 0 4.034998 -0.215457 -0.865053 28 6 0 6.325588 -0.136953 0.724161 29 6 0 5.242184 0.168860 -1.426844 30 6 0 6.397479 0.210523 -0.633514 31 6 0 7.645526 0.605691 -1.205354 32 1 0 -1.526741 -2.011919 1.020652 33 1 0 -0.380800 1.026754 1.183426 34 1 0 -1.859966 0.400824 1.948010 35 1 0 -0.152247 -2.099648 -1.711253 36 1 0 -1.796755 -2.677386 -1.370579 37 1 0 -0.403612 -3.479048 -0.624251 38 1 0 -1.072807 1.246470 -1.314441 39 1 0 -2.815689 0.097151 -2.521983 40 1 0 -5.988982 -1.484026 0.933914 41 1 0 -5.210750 -0.284919 -3.122157 42 1 0 -3.536299 2.282141 2.316584 43 1 0 3.087457 -1.360513 3.196788 44 1 0 -2.681047 4.529541 -1.087670 45 1 0 5.079859 -0.785874 2.325191 46 1 0 3.137094 -0.249215 -1.471481 47 1 0 7.218661 -0.105692 1.339040 48 1 0 5.296519 0.437513 -2.476515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610599 4.273448 6.297597 0.000000 5 N 5.075397 3.634324 6.201239 2.932807 0.000000 6 N 2.562361 5.336965 8.722238 3.130785 4.812581 7 N 5.930078 4.755992 6.548414 2.772398 1.351449 8 N 7.155935 5.002664 6.401407 4.786120 2.189792 9 N 9.352613 12.863484 15.806021 9.565735 11.113504 10 C 3.861219 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392979 3.841130 12 C 3.672104 2.970090 6.386067 2.407791 1.449849 13 C 5.017563 2.372172 4.139056 2.420126 2.919242 14 C 3.916356 4.081275 6.380550 2.822985 5.029282 15 C 1.749924 4.146206 7.840103 3.023648 4.307096 16 C 5.229512 1.352089 3.591953 3.738444 3.484894 17 C 6.259353 3.616193 3.612967 2.746996 3.659820 18 C 2.537978 6.260731 9.980204 4.400953 5.660590 19 C 6.536790 2.333944 2.345295 4.868713 4.524345 20 C 7.405308 4.111162 2.355570 4.136346 4.661053 21 C 5.958767 3.844341 6.111219 4.205504 1.342007 22 C 1.711966 6.009107 10.154422 5.140237 5.872862 23 C 7.497862 3.590255 1.341071 4.994406 5.001142 24 C 3.979085 7.641952 11.141432 5.201267 6.619973 25 C 7.072216 5.396381 6.623930 4.017220 2.090271 26 C 4.702261 8.717120 12.437609 6.550912 7.703131 27 C 4.977248 8.088757 11.096381 4.950374 6.757591 28 C 6.077373 9.996814 13.545229 7.479417 8.732922 29 C 6.294724 9.451932 12.319170 6.119406 7.907829 30 C 6.767011 10.332612 13.496814 7.298362 8.829282 31 C 8.191564 11.724192 14.757908 8.525156 10.069807 32 H 2.767125 2.330291 6.076764 3.305078 4.107620 33 H 3.270256 3.895954 7.443228 2.597010 2.072897 34 H 3.416072 2.314083 6.347149 3.356093 2.059650 35 H 4.385229 4.943754 6.933967 2.538190 5.198796 36 H 4.784494 3.887806 5.443674 3.110906 5.176053 37 H 3.821739 4.585049 7.064806 3.852009 5.940642 38 H 5.207856 4.606869 6.389995 0.977358 2.436844 39 H 6.469661 4.494334 4.497723 2.325243 3.851211 40 H 6.938361 2.570340 2.609920 5.841463 5.229210 41 H 8.360994 5.195092 2.599159 4.755767 5.453666 42 H 5.866366 3.475892 6.139633 4.881688 2.131596 43 H 2.446067 6.819541 11.113696 6.185804 6.699389 44 H 8.005347 6.397224 7.120124 4.610694 3.131567 45 H 4.432916 8.676862 12.666673 7.031648 7.907703 46 H 4.909961 7.485567 10.183964 4.052643 6.152668 47 H 6.775318 10.844856 14.532399 8.508116 9.612526 48 H 7.118628 9.940272 12.447219 6.291052 8.248503 6 7 8 9 10 6 N 0.000000 7 N 5.089776 0.000000 8 N 6.962316 2.254271 0.000000 9 N 7.613657 10.720137 12.707124 0.000000 10 C 3.236119 2.974499 4.501569 10.399948 0.000000 11 C 2.497268 4.452081 5.944638 10.054085 1.562109 12 C 3.588700 2.428991 3.609082 10.455341 1.547260 13 C 4.676354 3.424753 4.416830 11.842302 1.535094 14 C 3.025950 5.383634 7.030081 10.099343 2.553951 15 C 1.299056 4.887193 6.495511 8.873634 2.558866 16 C 5.525425 4.317839 4.703349 12.940533 2.577666 17 C 5.504854 3.703321 4.731738 12.237693 2.548779 18 C 1.377625 5.989783 7.754703 6.865811 4.444791 19 C 6.855860 5.240325 5.256021 14.237169 3.867889 20 C 6.839913 4.732892 5.278784 13.590723 3.844864 21 C 6.058812 2.198944 1.324499 12.298852 3.606748 22 C 2.315191 6.470871 7.940543 7.774516 4.816366 23 C 7.399912 5.388164 5.502549 14.509896 4.332982 24 C 2.454884 6.711312 8.606255 5.395748 5.557902 25 C 6.398736 1.323689 1.353553 11.755373 4.127486 26 C 3.746161 7.843356 9.620020 4.833161 6.829800 27 C 2.830906 6.581799 8.659871 4.833696 5.643411 28 C 4.880749 8.714208 10.557446 3.511203 7.934425 29 C 4.216565 7.593190 9.686733 3.511404 6.934855 30 C 5.074063 8.606734 10.592819 2.591969 7.985360 31 C 6.468613 9.742981 11.734440 1.163411 9.304350 32 H 3.329294 4.966595 6.102442 10.940509 2.143366 33 H 2.969613 2.734580 4.159821 9.483085 2.160987 34 H 4.073815 3.303558 3.919815 11.139360 2.194416 35 H 2.799432 5.293517 7.178721 9.319624 2.834082 36 H 4.064418 5.510556 6.986971 11.066620 2.768379 37 H 3.256805 6.387291 7.988639 10.133999 3.502403 38 H 3.793489 1.917585 4.052118 9.746499 1.934177 39 H 5.279790 3.545459 4.959676 11.539054 2.710647 40 H 7.586655 6.078347 5.814867 15.074843 4.730523 41 H 7.581828 5.306063 5.861901 14.000982 4.714302 42 H 6.412377 3.228129 2.153226 12.904769 4.016949 43 H 3.359316 7.332639 8.684120 7.746324 5.836283 44 H 7.099976 2.103223 2.150471 11.915463 4.961059 45 H 4.111233 8.212539 9.824431 5.633536 7.107012 46 H 2.449647 5.895772 8.055634 5.652301 4.884111 47 H 5.847289 9.635854 11.396578 3.494430 8.904193 48 H 4.844802 7.772625 9.929929 3.495001 7.274354 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531156 3.906225 3.070550 0.000000 15 C 1.505916 2.910926 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814831 4.491106 17 C 3.574820 3.638272 1.397084 3.634970 4.922863 18 C 3.676253 4.457505 5.915107 4.280828 2.221027 19 C 4.438874 4.407600 2.451923 4.834518 5.829652 20 C 4.749215 4.804647 2.442783 4.687742 6.175915 21 C 4.910039 2.533987 3.634462 6.129082 5.439311 22 C 3.914219 4.585999 6.197344 4.757945 2.438770 23 C 5.074129 5.089101 2.797995 5.178458 6.532462 24 C 4.942932 5.584292 7.054912 5.333696 3.585189 25 C 5.644457 3.479006 4.239411 6.575181 6.147392 26 C 6.174396 6.688626 8.337752 6.626544 4.732203 27 C 5.224118 5.879857 7.088063 5.358365 4.123978 28 C 7.366482 7.826639 9.445929 7.698516 5.979960 29 C 6.587030 7.145082 8.358315 6.633185 5.509674 30 C 7.549177 8.031804 9.460657 7.706547 6.310352 31 C 8.923597 9.356368 10.761271 9.011704 7.720727 32 H 1.094141 2.814851 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150205 2.577936 34 H 2.768170 1.089816 2.828858 4.236815 3.133914 35 H 2.167550 4.191157 3.542741 1.090972 2.748348 36 H 2.172171 4.239804 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787454 3.751567 39 H 3.767041 3.870679 2.131130 3.654325 4.951821 40 H 5.147833 5.092878 3.427757 5.607725 6.468714 41 H 5.633869 5.711213 3.427796 5.397229 7.034108 42 H 5.103302 2.873507 3.943810 6.408258 5.626387 43 H 4.947948 5.465521 7.199438 5.796884 3.498535 44 H 6.490811 4.462057 5.036965 7.289593 6.982591 45 H 6.362582 6.833655 8.594204 6.948821 4.863917 46 H 4.571324 5.317956 6.258487 4.576864 3.717023 47 H 8.305936 8.710390 10.422273 8.681988 6.876317 48 H 7.049437 7.600333 8.618012 6.949374 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648155 6.826299 0.000000 19 C 1.385344 2.783685 8.007251 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782366 4.309041 6.828280 4.544216 4.997710 22 C 6.662790 7.301169 1.373794 8.015702 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925627 7.810053 1.470282 9.276381 9.178207 25 C 4.912532 4.341971 7.251142 5.585455 5.076434 26 C 9.126996 9.158035 2.511219 10.493982 10.524765 27 C 8.142677 7.608431 2.482822 9.441250 8.976471 28 C 10.326768 10.156548 3.780605 11.685641 11.535623 29 C 9.464205 8.777876 3.762844 10.745987 10.135741 30 C 10.483986 9.992003 4.273870 11.806147 11.364956 31 C 11.830754 11.211233 5.702409 13.138383 12.574329 32 H 2.737853 3.859110 4.307596 3.969870 4.826645 33 H 4.140044 4.492532 3.632650 5.471896 5.749117 34 H 2.893291 4.121992 4.799244 4.169380 5.116496 35 H 4.550602 3.846176 4.098475 5.568713 4.994156 36 H 3.347442 3.009945 5.347785 4.129444 3.849079 37 H 4.527760 4.636981 4.296853 5.489769 5.580047 38 H 4.022890 2.899623 4.939126 5.077611 4.220349 39 H 3.352806 1.084095 6.620287 3.867723 2.148173 40 H 2.152978 3.867071 8.657558 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715677 4.803222 7.103213 4.406085 5.371581 43 H 7.581587 8.340985 2.220599 8.923554 9.593704 44 H 5.798799 4.892122 7.953629 6.368393 5.533182 45 H 9.239607 9.540142 2.745860 10.611010 10.882762 46 H 7.393696 6.663159 2.671016 8.644909 8.016476 47 H 11.250675 11.179916 4.655730 12.619309 12.558666 48 H 9.812842 8.870180 4.630148 11.038690 10.193157 21 22 23 24 25 21 C 0.000000 22 C 6.876655 0.000000 23 C 5.078182 8.854899 0.000000 24 C 7.824610 2.538564 9.812300 0.000000 25 C 2.091044 7.662740 5.632864 7.947985 0.000000 26 C 8.829365 3.025448 11.106018 1.403795 9.023719 27 C 8.036926 3.778161 9.784893 1.403225 7.812280 28 C 9.876191 4.409442 12.213776 2.425971 9.857502 29 C 9.171727 4.960038 11.020407 2.426864 8.756799 30 C 10.036714 5.219097 12.180712 2.803780 9.740306 31 C 11.265921 6.624002 13.452542 4.232337 10.820563 32 H 4.950255 4.211220 4.844611 5.688424 6.038150 33 H 3.198082 3.824759 6.131997 4.665100 3.871317 34 H 2.646750 4.615209 5.107986 6.066495 4.137748 35 H 6.410845 4.871567 5.727242 4.901594 6.527970 36 H 6.153629 5.781595 4.315870 6.398563 6.582419 37 H 7.009736 4.634224 5.932766 5.355329 7.593267 38 H 3.677089 5.671032 5.124261 5.635901 3.138828 39 H 4.687614 7.285937 3.372894 7.435123 4.276386 40 H 5.058646 8.515410 2.162745 9.990326 6.336676 41 H 5.779239 9.439997 2.145544 9.850809 5.539162 42 H 1.081145 6.945185 5.176062 8.214230 3.150664 43 H 7.614910 1.080595 9.826307 2.948789 8.471261 44 H 3.136799 8.480332 6.223304 8.509498 1.081494 45 H 8.945777 2.727639 11.342261 2.165853 9.366082 46 H 7.472877 4.044678 8.889764 2.147374 7.148124 47 H 10.704991 5.068020 13.198548 3.408812 10.744985 48 H 9.528121 5.902219 11.180899 3.410001 8.893824 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141344 8.078520 7.520929 8.394569 33 H 5.708449 5.023806 6.822081 6.258390 7.064883 34 H 7.066121 6.560772 8.293992 7.866637 8.653663 35 H 6.255869 4.668968 7.193454 5.858917 7.028324 36 H 7.707187 6.350276 8.764371 7.592822 8.719447 37 H 6.542131 5.514551 7.633476 6.769520 7.737433 38 H 6.934636 5.331871 7.797821 6.407260 7.572451 39 H 8.812574 7.055145 9.703361 8.132269 9.405405 40 H 11.149427 10.262833 12.389804 11.595012 12.599712 41 H 11.223667 9.517521 12.161544 10.599237 11.882331 42 H 9.151784 8.584018 10.278359 9.774507 10.567622 43 H 2.916965 4.325222 4.253996 5.325393 5.300530 44 H 9.582600 8.226167 10.304290 9.050313 10.063787 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146667 3.397595 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384836 3.251647 0.000000 34 H 10.016988 2.606216 1.778850 0.000000 35 H 8.269224 3.059450 4.266825 4.749618 0.000000 36 H 9.998128 2.496746 4.716834 4.526854 1.776020 37 H 9.044965 2.473781 4.854942 4.877592 1.774120 38 H 8.742529 4.034329 2.601247 3.460971 3.493050 39 H 10.556001 4.319702 4.530221 4.581098 3.546426 40 H 13.958624 4.494195 6.149632 4.650788 6.437653 41 H 13.028858 5.806661 6.602041 6.115929 5.556288 42 H 11.842624 4.914948 3.580114 2.546624 6.846558 43 H 6.634818 5.143027 4.667063 5.398032 5.927131 44 H 11.047559 6.969085 4.766396 5.189973 7.122488 45 H 4.580813 6.844864 5.865837 7.050651 6.737493 46 H 4.596481 5.573976 4.588269 6.089834 3.781715 47 H 2.676233 8.956401 7.684950 9.113115 8.222557 48 H 2.676185 8.049023 6.780437 8.413860 6.059032 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990476 4.822313 0.000000 39 H 3.172068 4.712611 2.411790 0.000000 40 H 4.930473 6.132238 6.056360 4.951074 0.000000 41 H 4.521867 6.288923 4.768182 2.498500 4.300607 42 H 6.420132 7.187039 4.508409 5.357722 4.702281 43 H 6.815463 5.592504 6.667484 8.347231 9.355084 44 H 7.266485 8.339002 3.662843 4.660628 7.154874 45 H 8.032705 6.783867 7.431866 9.306691 11.177759 46 H 5.499915 4.866849 4.470459 6.054681 9.518191 47 H 9.758759 8.563474 8.810093 10.753457 13.285547 48 H 7.825614 7.159736 6.524810 8.119473 11.945120 41 42 43 44 45 41 H 0.000000 42 H 6.242875 0.000000 43 H 10.485524 7.610377 0.000000 44 H 5.806682 4.167878 9.291122 0.000000 45 H 11.654234 9.146090 2.249346 10.006644 0.000000 46 H 8.509554 8.080308 4.798977 7.538872 4.298494 47 H 13.206992 11.060131 4.700281 11.197255 2.451451 48 H 10.551846 10.217394 6.348167 9.072770 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741429 0.0622862 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2518718632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2472 690. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3374 2809. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 2 cycles NFock= 2 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000489 -0.000003119 -0.000002163 2 9 0.000000262 -0.000002297 -0.000000850 3 9 -0.000000189 0.000001429 -0.000000236 4 8 -0.000000214 0.000001450 0.000000583 5 7 0.000000057 -0.000001104 0.000002980 6 7 0.000000039 -0.000000222 -0.000001435 7 7 -0.000000160 0.000000346 0.000003725 8 7 0.000000043 -0.000001117 0.000005148 9 7 -0.000000329 0.000002402 0.000000018 10 6 -0.000000010 0.000000067 0.000000108 11 6 0.000000134 -0.000000381 -0.000001667 12 6 0.000000112 -0.000001341 0.000001310 13 6 -0.000000077 0.000000430 -0.000000045 14 6 -0.000000028 0.000001092 -0.000002854 15 6 0.000000118 -0.000001099 -0.000001580 16 6 0.000000182 -0.000000779 -0.000000301 17 6 -0.000000229 0.000001991 0.000000343 18 6 0.000000251 -0.000001222 -0.000001347 19 6 0.000000085 -0.000000472 -0.000000475 20 6 -0.000000257 0.000002369 0.000000237 21 6 0.000000051 -0.000001795 0.000003794 22 6 0.000000363 -0.000002829 -0.000001838 23 6 -0.000000139 0.000001116 -0.000000184 24 6 0.000000110 -0.000000453 -0.000001145 25 6 -0.000000365 0.000000340 0.000005231 26 6 0.000000238 -0.000001358 -0.000001261 27 6 -0.000000126 0.000001217 -0.000000767 28 6 0.000000086 -0.000000645 -0.000000930 29 6 -0.000000235 0.000001962 -0.000000474 30 6 -0.000000161 0.000001015 -0.000000507 31 6 -0.000000061 0.000001836 -0.000000321 32 1 0.000000244 -0.000001341 -0.000002144 33 1 0.000000130 -0.000001491 0.000001432 34 1 0.000000265 -0.000002497 0.000000871 35 1 -0.000000154 0.000002072 -0.000002447 36 1 -0.000000083 0.000001579 -0.000002913 37 1 0.000000063 0.000000724 -0.000004101 38 1 -0.000000262 0.000001551 0.000001808 39 1 -0.000000371 0.000002949 0.000000641 40 1 0.000000189 -0.000001440 -0.000000832 41 1 -0.000000447 0.000003577 0.000000525 42 1 0.000000237 -0.000003043 0.000003452 43 1 0.000000520 -0.000003814 -0.000002020 44 1 -0.000000345 0.000001170 0.000006073 45 1 0.000000364 -0.000002652 -0.000001594 46 1 -0.000000215 0.000001918 -0.000000653 47 1 0.000000201 -0.000001343 -0.000001070 48 1 -0.000000376 0.000003252 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006073 RMS 0.000001642 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 0.000000021 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 42 Trust test= 0.00D+00 RLast= 9.14D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00042 0.00200 0.00327 0.00366 0.00514 Eigenvalues --- 0.00534 0.00986 0.01277 0.01354 0.01487 Eigenvalues --- 0.01772 0.01798 0.01881 0.02007 0.02061 Eigenvalues --- 0.02119 0.02131 0.02144 0.02159 0.02169 Eigenvalues --- 0.02174 0.02187 0.02202 0.02210 0.02229 Eigenvalues --- 0.02236 0.02261 0.02267 0.02281 0.02410 Eigenvalues --- 0.02459 0.02505 0.02935 0.03819 0.04101 Eigenvalues --- 0.04701 0.04898 0.05093 0.05415 0.05547 Eigenvalues --- 0.05593 0.05678 0.05758 0.05863 0.06477 Eigenvalues --- 0.06749 0.07890 0.08896 0.09282 0.12398 Eigenvalues --- 0.13748 0.15002 0.15353 0.15909 0.15979 Eigenvalues --- 0.15998 0.16003 0.16005 0.16006 0.16010 Eigenvalues --- 0.16059 0.16100 0.16245 0.16507 0.17045 Eigenvalues --- 0.17807 0.18513 0.19579 0.20702 0.21963 Eigenvalues --- 0.22489 0.22590 0.23278 0.23535 0.23985 Eigenvalues --- 0.24098 0.24384 0.24613 0.24712 0.24970 Eigenvalues --- 0.25048 0.25574 0.25856 0.26282 0.26417 Eigenvalues --- 0.27415 0.28278 0.29238 0.30436 0.31698 Eigenvalues --- 0.31870 0.32873 0.33418 0.34363 0.34445 Eigenvalues --- 0.34515 0.34546 0.34603 0.34832 0.35189 Eigenvalues --- 0.35379 0.35400 0.35451 0.35477 0.35501 Eigenvalues --- 0.35547 0.35616 0.35866 0.35981 0.36367 Eigenvalues --- 0.38111 0.40932 0.41063 0.41720 0.42203 Eigenvalues --- 0.42843 0.43329 0.44549 0.45379 0.45793 Eigenvalues --- 0.46416 0.46978 0.47098 0.47535 0.47597 Eigenvalues --- 0.47773 0.48390 0.49895 0.51333 0.52006 Eigenvalues --- 0.53271 0.53999 0.55338 0.56637 0.61006 Eigenvalues --- 0.63594 0.65396 1.25587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.59513049D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.18087740D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 -0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 -0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86956 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 0.00000 0.00000 1.92019 A19 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 0.00000 0.00000 0.00000 0.00000 1.90526 A27 2.14809 0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 -0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 -0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 -0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 -0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12094 D3 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14048 D5 -2.80481 0.00000 0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72556 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12058 -0.00000 0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 -0.00000 -0.00000 -3.13712 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00000 0.00000 -0.92454 D31 1.24660 0.00000 0.00000 0.00000 0.00000 1.24660 D32 -2.98885 0.00000 0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 0.00000 0.00000 -2.99464 D34 -0.82350 0.00000 0.00000 0.00000 0.00000 -0.82350 D35 1.22423 0.00000 0.00000 0.00000 0.00000 1.22424 D36 1.17167 -0.00000 0.00000 0.00000 0.00000 1.17167 D37 -2.94039 0.00000 0.00000 0.00000 0.00000 -2.94038 D38 -0.89265 -0.00000 0.00000 0.00000 0.00000 -0.89264 D39 1.15748 -0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92715 -0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98933 D53 2.15723 0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92718 -0.00000 0.00000 -0.00000 -0.00000 1.92717 D64 -1.24575 0.00000 0.00000 -0.00000 -0.00000 -1.24576 D65 -2.17267 -0.00000 0.00000 -0.00000 -0.00000 -2.17267 D66 0.93758 0.00000 0.00000 -0.00000 -0.00000 0.93758 D67 -0.11053 0.00000 0.00000 -0.00000 -0.00000 -0.11053 D68 2.99973 0.00000 0.00000 -0.00000 -0.00000 2.99973 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 0.00000 0.00000 -0.00000 -0.00000 3.13866 D87 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14053 D88 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12055 -0.00000 0.00000 -0.00004 -0.00004 -3.12059 D90 0.02136 -0.00000 0.00000 -0.00004 -0.00004 0.02132 D91 0.01992 -0.00000 0.00000 -0.00004 -0.00004 0.01988 D92 -3.12135 -0.00000 0.00000 -0.00004 -0.00004 -3.12139 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00198 D103 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D105 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14064 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.769501D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751641 -1.713785 2.562416 2 9 0 -3.569247 -1.143975 1.731343 3 9 0 -7.010173 -1.112386 -1.439003 4 8 0 -0.873670 0.291284 -1.258014 5 7 0 -2.131473 2.040651 0.731711 6 7 0 1.550473 -1.017445 0.229462 7 7 0 -1.824206 2.743510 -0.380940 8 7 0 -3.485747 3.761317 0.752679 9 7 0 8.661950 0.927522 -1.671009 10 6 0 -1.561458 -0.209435 -0.138602 11 6 0 -0.886584 -1.561870 0.255923 12 6 0 -1.438703 0.801546 1.026243 13 6 0 -3.038262 -0.457410 -0.476345 14 6 0 -0.805189 -2.513030 -0.941202 15 6 0 0.478584 -1.382895 0.865895 16 6 0 -3.968997 -0.908067 0.461425 17 6 0 -3.519368 -0.241654 -1.770111 18 6 0 2.652345 -0.968153 1.054871 19 6 0 -5.304112 -1.135613 0.170103 20 6 0 -4.850933 -0.455897 -2.113846 21 6 0 -3.122966 2.659219 1.391481 22 6 0 2.404348 -1.315410 2.360712 23 6 0 -5.722300 -0.899856 -1.131296 24 6 0 3.949167 -0.565485 0.491099 25 6 0 -2.666656 3.762967 -0.324907 26 6 0 5.113441 -0.519612 1.274043 27 6 0 4.035010 -0.215499 -0.865066 28 6 0 6.325580 -0.136912 0.724173 29 6 0 5.242197 0.168816 -1.426855 30 6 0 6.397482 0.210520 -0.633513 31 6 0 7.645530 0.605686 -1.205351 32 1 0 -1.526740 -2.011924 1.020642 33 1 0 -0.380799 1.026750 1.183426 34 1 0 -1.859963 0.400817 1.948010 35 1 0 -0.152247 -2.099641 -1.711264 36 1 0 -1.796755 -2.677379 -1.370592 37 1 0 -0.403613 -3.479045 -0.624268 38 1 0 -1.072811 1.246474 -1.314439 39 1 0 -2.815693 0.097160 -2.521982 40 1 0 -5.988982 -1.484028 0.933914 41 1 0 -5.210754 -0.284907 -3.122155 42 1 0 -3.536293 2.282134 2.316598 43 1 0 3.087455 -1.360522 3.196783 44 1 0 -2.681052 4.529544 -1.087653 45 1 0 5.079839 -0.785794 2.325210 46 1 0 3.137114 -0.249289 -1.471503 47 1 0 7.218644 -0.105618 1.339062 48 1 0 5.296541 0.437434 -2.476534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436828 0.000000 3 F 8.753217 4.678896 0.000000 4 O 4.610599 4.273448 6.297596 0.000000 5 N 5.075393 3.634323 6.201239 2.932807 0.000000 6 N 2.562361 5.336965 8.722240 3.130787 4.812581 7 N 5.930076 4.755991 6.548411 2.772398 1.351449 8 N 7.155931 5.002664 6.401409 4.786121 2.189792 9 N 9.352613 12.863487 15.806027 9.565742 11.113510 10 C 3.861217 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369706 2.392979 3.841130 12 C 3.672101 2.970090 6.386067 2.407791 1.449849 13 C 5.017561 2.372172 4.139056 2.420126 2.919242 14 C 3.916357 4.081278 6.380552 2.822984 5.029283 15 C 1.749924 4.146205 7.840103 3.023649 4.307096 16 C 5.229510 1.352089 3.591953 3.738444 3.484894 17 C 6.259351 3.616193 3.612967 2.746995 3.659820 18 C 2.537978 6.260730 9.980204 4.400954 5.660587 19 C 6.536787 2.333944 2.345295 4.868713 4.524344 20 C 7.405306 4.111162 2.355570 4.136345 4.661053 21 C 5.958762 3.844342 6.111221 4.205505 1.342007 22 C 1.711966 6.009104 10.154421 5.140238 5.872858 23 C 7.497860 3.590255 1.341071 4.994405 5.001142 24 C 3.979085 7.641951 11.141434 5.201270 6.619972 25 C 7.072213 5.396380 6.623928 4.017221 2.090271 26 C 4.702260 8.717111 12.437606 6.550906 7.703107 27 C 4.977248 8.088766 11.096390 4.950391 6.757619 28 C 6.077372 9.996808 13.545228 7.479413 8.732902 29 C 6.294725 9.451941 12.319180 6.119423 7.907856 30 C 6.767011 10.332613 13.496819 7.298368 8.829286 31 C 8.191564 11.724194 14.757914 8.525163 10.069813 32 H 2.767124 2.330293 6.076764 3.305078 4.107621 33 H 3.270254 3.895955 7.443228 2.597010 2.072897 34 H 3.416067 2.314083 6.347150 3.356093 2.059650 35 H 4.385230 4.943757 6.933971 2.538190 5.198796 36 H 4.784495 3.887809 5.443677 3.110903 5.176053 37 H 3.821742 4.585051 7.064808 3.852008 5.940642 38 H 5.207856 4.606868 6.389993 0.977358 2.436845 39 H 6.469660 4.494334 4.497723 2.325243 3.851212 40 H 6.938358 2.570340 2.609920 5.841463 5.229209 41 H 8.360992 5.195092 2.599159 4.755767 5.453666 42 H 5.866359 3.475893 6.139638 4.881689 2.131596 43 H 2.446067 6.819538 11.113694 6.185805 6.699386 44 H 8.005345 6.397222 7.120120 4.610695 3.131567 45 H 4.432915 8.676847 12.666664 7.031633 7.907658 46 H 4.909962 7.485583 10.183979 4.052676 6.152721 47 H 6.775317 10.844845 14.532394 8.508107 9.612494 48 H 7.118629 9.940286 12.447234 6.291077 8.248547 6 7 8 9 10 6 N 0.000000 7 N 5.089778 0.000000 8 N 6.962316 2.254271 0.000000 9 N 7.613658 10.720147 12.707131 0.000000 10 C 3.236119 2.974499 4.501570 10.399952 0.000000 11 C 2.497268 4.452081 5.944639 10.054086 1.562109 12 C 3.588700 2.428991 3.609082 10.455345 1.547260 13 C 4.676355 3.424752 4.416832 11.842307 1.535094 14 C 3.025950 5.383633 7.030082 10.099343 2.553951 15 C 1.299056 4.887193 6.495511 8.873635 2.558866 16 C 5.525425 4.317837 4.703350 12.940536 2.577666 17 C 5.504856 3.703319 4.731741 12.237700 2.548779 18 C 1.377625 5.989783 7.754700 6.865811 4.444791 19 C 6.855860 5.240323 5.256022 14.237173 3.867888 20 C 6.839915 4.732890 5.278787 13.590731 3.844864 21 C 6.058811 2.198944 1.324499 12.298857 3.606749 22 C 2.315191 6.470870 7.940538 7.774516 4.816364 23 C 7.399914 5.388162 5.502551 14.509902 4.332982 24 C 2.454884 6.711315 8.606253 5.395749 5.557903 25 C 6.398738 1.323689 1.353553 11.755383 4.127486 26 C 3.746162 7.843334 9.619990 4.833161 6.829792 27 C 2.830906 6.581833 8.659904 4.833696 5.643424 28 C 4.880750 8.714191 10.557421 3.511203 7.934419 29 C 4.216566 7.593223 9.686766 3.511404 6.934867 30 C 5.074063 8.606741 10.592823 2.591969 7.985363 31 C 6.468614 9.742990 11.734446 1.163411 9.304354 32 H 3.329294 4.966595 6.102444 10.940509 2.143366 33 H 2.969612 2.734580 4.159820 9.483088 2.160987 34 H 4.073813 3.303558 3.919815 11.139361 2.194416 35 H 2.799432 5.293517 7.178723 9.319624 2.834082 36 H 4.064418 5.510554 6.986972 11.066620 2.768378 37 H 3.256805 6.387291 7.988640 10.133999 3.502403 38 H 3.793492 1.917585 4.052119 9.746509 1.934177 39 H 5.279792 3.545458 4.959679 11.539062 2.710647 40 H 7.586655 6.078344 5.814867 15.074847 4.730523 41 H 7.581830 5.306060 5.861904 14.000990 4.714302 42 H 6.412375 3.228129 2.153226 12.904771 4.016951 43 H 3.359316 7.332639 8.684116 7.746324 5.836282 44 H 7.099979 2.103223 2.150471 11.915476 4.961059 45 H 4.111234 8.212495 9.824375 5.633537 7.106996 46 H 2.449648 5.895835 8.055695 5.652301 4.884136 47 H 5.847290 9.635823 11.396535 3.494430 8.904182 48 H 4.844803 7.772679 9.929984 3.495001 7.274374 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070551 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814834 4.491106 17 C 3.574819 3.638272 1.397084 3.634970 4.922863 18 C 3.676253 4.457502 5.915107 4.280829 2.221027 19 C 4.438874 4.407600 2.451923 4.834520 5.829652 20 C 4.749215 4.804647 2.442783 4.687744 6.175916 21 C 4.910040 2.533987 3.634464 6.129084 5.439310 22 C 3.914219 4.585995 6.197343 4.757947 2.438770 23 C 5.074129 5.089101 2.797995 5.178460 6.532462 24 C 4.942933 5.584291 7.054913 5.333697 3.585189 25 C 5.644458 3.479007 4.239411 6.575182 6.147393 26 C 6.174397 6.688607 8.337745 6.626553 4.732203 27 C 5.224119 5.879878 7.088075 5.358355 4.123979 28 C 7.366483 7.826624 9.445925 7.698524 5.979960 29 C 6.587031 7.145100 8.358327 6.633176 5.509675 30 C 7.549178 8.031806 9.460661 7.706547 6.310353 31 C 8.923598 9.356370 10.761275 9.011705 7.720728 32 H 1.094140 2.814852 2.634802 2.149553 2.107356 33 H 2.795896 1.092971 3.466941 4.150204 2.577936 34 H 2.768170 1.089816 2.828859 4.236816 3.133912 35 H 2.167550 4.191157 3.542744 1.090972 2.748348 36 H 2.172170 4.239804 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718952 38 H 3.222967 2.410525 2.732879 3.787453 3.751568 39 H 3.767041 3.870679 2.131130 3.654324 4.951821 40 H 5.147834 5.092878 3.427757 5.607728 6.468714 41 H 5.633870 5.711213 3.427796 5.397230 7.034109 42 H 5.103303 2.873507 3.943814 6.408260 5.626386 43 H 4.947948 5.465518 7.199437 5.796885 3.498535 44 H 6.490812 4.462057 5.036965 7.289593 6.982592 45 H 6.362582 6.833620 8.594191 6.948838 4.863916 46 H 4.571325 5.317996 6.258508 4.576843 3.717025 47 H 8.305937 8.710365 10.422264 8.682001 6.876317 48 H 7.049438 7.600364 8.618030 6.949359 6.139881 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648154 6.826300 0.000000 19 C 1.385344 2.783685 8.007250 0.000000 20 C 2.759401 1.391805 8.161027 2.425656 0.000000 21 C 3.782367 4.309044 6.828276 4.544217 4.997713 22 C 6.662788 7.301168 1.373794 8.015700 8.567353 23 C 2.368734 2.386258 8.655557 1.387120 1.386284 24 C 7.925627 7.810055 1.470282 9.276382 9.178209 25 C 4.912531 4.341972 7.251141 5.585453 5.076434 26 C 9.126989 9.158031 2.511219 10.493977 10.524762 27 C 8.142687 7.608443 2.482822 9.441259 8.976482 28 C 10.326763 10.156546 3.780605 11.685637 11.535621 29 C 9.464215 8.777888 3.762844 10.745996 10.135753 30 C 10.483989 9.992008 4.273870 11.806150 11.364961 31 C 11.830758 11.211239 5.702409 13.138387 12.574336 32 H 2.737853 3.859109 4.307596 3.969870 4.826644 33 H 4.140044 4.492532 3.632647 5.471896 5.749117 34 H 2.893292 4.121992 4.799239 4.169380 5.116497 35 H 4.550605 3.846178 4.098475 5.568716 4.994159 36 H 3.347445 3.009945 5.347786 4.129448 3.849080 37 H 4.527762 4.636981 4.296855 5.489771 5.580047 38 H 4.022889 2.899621 4.939128 5.077609 4.220347 39 H 3.352806 1.084095 6.620288 3.867723 2.148174 40 H 2.152979 3.867071 8.657557 1.083442 3.411898 41 H 3.843479 2.165798 8.929877 3.401673 1.084156 42 H 3.715680 4.803226 7.103208 4.406088 5.371585 43 H 7.581584 8.340984 2.220599 8.923551 9.593703 44 H 5.798798 4.892122 7.953629 6.368390 5.533180 45 H 9.239593 9.540131 2.745860 10.610999 10.882752 46 H 7.393714 6.663180 2.671017 8.644925 8.016494 47 H 11.250666 11.179909 4.655730 12.619301 12.558661 48 H 9.812857 8.870200 4.630148 11.038705 10.193175 21 22 23 24 25 21 C 0.000000 22 C 6.876648 0.000000 23 C 5.078184 8.854898 0.000000 24 C 7.824608 2.538564 9.812301 0.000000 25 C 2.091044 7.662737 5.632863 7.947986 0.000000 26 C 8.829336 3.025447 11.106013 1.403795 9.023692 27 C 8.036954 3.778161 9.784903 1.403225 7.812316 28 C 9.876167 4.409442 12.213773 2.425971 9.857481 29 C 9.171755 4.960038 11.020418 2.426864 8.756835 30 C 10.036716 5.219096 12.180716 2.803780 9.740314 31 C 11.265924 6.624002 13.452547 4.232338 10.820572 32 H 4.950256 4.211220 4.844611 5.688424 6.038151 33 H 3.198082 3.824756 6.131997 4.665098 3.871317 34 H 2.646750 4.615204 5.107987 6.066492 4.137748 35 H 6.410846 4.871568 5.727245 4.901595 6.527971 36 H 6.153630 5.781596 4.315872 6.398564 6.582419 37 H 7.009737 4.634227 5.932767 5.355331 7.593268 38 H 3.677090 5.671033 5.124259 5.635905 3.138829 39 H 4.687617 7.285937 3.372894 7.435126 4.276387 40 H 5.058647 8.515408 2.162745 9.990326 6.336674 41 H 5.779242 9.439997 2.145544 9.850812 5.539162 42 H 1.081145 6.945177 5.176066 8.214225 3.150664 43 H 7.614905 1.080595 9.826305 2.948789 8.471259 44 H 3.136798 8.480330 6.223302 8.509500 1.081494 45 H 8.945725 2.727638 11.342251 2.165853 9.366030 46 H 7.472931 4.044679 8.889780 2.147375 7.148190 47 H 10.704951 5.068019 13.198542 3.408812 10.744947 48 H 9.528167 5.902219 11.180915 3.410001 8.893883 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718333 2.452913 2.452740 1.428558 32 H 6.810523 6.141343 8.078521 7.520929 8.394569 33 H 5.708425 5.023830 6.822063 6.258410 7.064885 34 H 7.066101 6.560788 8.293976 7.866652 8.653662 35 H 6.255879 4.668957 7.193462 5.858908 7.028324 36 H 7.707196 6.350267 8.764379 7.592814 8.719448 37 H 6.542149 5.514534 7.633490 6.769505 7.737433 38 H 6.934624 5.331897 7.797812 6.407285 7.572459 39 H 8.812570 7.055158 9.703359 8.132283 9.405411 40 H 11.149421 10.262841 12.389800 11.595020 12.599715 41 H 11.223665 9.517532 12.161544 10.599249 11.882337 42 H 9.151754 8.584042 10.278333 9.774530 10.567622 43 H 2.916964 4.325222 4.253994 5.325393 5.300530 44 H 9.582573 8.226206 10.304269 9.050353 10.063796 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146667 3.397595 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384838 3.251648 0.000000 34 H 10.016988 2.606217 1.778850 0.000000 35 H 8.269224 3.059450 4.266824 4.749618 0.000000 36 H 9.998128 2.496746 4.716833 4.526855 1.776020 37 H 9.044965 2.473780 4.854942 4.877592 1.774120 38 H 8.742538 4.034329 2.601248 3.460971 3.493049 39 H 10.556008 4.319701 4.530220 4.581098 3.546427 40 H 13.958628 4.494196 6.149632 4.650789 6.437657 41 H 13.028866 5.806661 6.602040 6.115930 5.556291 42 H 11.842625 4.914950 3.580113 2.546624 6.846560 43 H 6.634817 5.143026 4.667061 5.398027 5.927131 44 H 11.047571 6.969085 4.766396 5.189973 7.122489 45 H 4.580813 6.844866 5.865795 7.050616 6.737510 46 H 4.596481 5.573975 4.588315 6.089867 3.781690 47 H 2.676233 8.956402 7.684921 9.113089 8.222569 48 H 2.676185 8.049023 6.780471 8.413886 6.059016 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990473 4.822312 0.000000 39 H 3.172065 4.712610 2.411788 0.000000 40 H 4.930477 6.132241 6.056358 4.951074 0.000000 41 H 4.521867 6.288924 4.768180 2.498500 4.300607 42 H 6.420135 7.187041 4.508411 5.357726 4.702284 43 H 6.815463 5.592506 6.667485 8.347231 9.355082 44 H 7.266483 8.339002 3.662844 4.660629 7.154871 45 H 8.032721 6.783898 7.431841 9.306681 11.177748 46 H 5.499897 4.866813 4.470507 6.054704 9.518205 47 H 9.758771 8.563497 8.810076 10.753451 13.285539 48 H 7.825600 7.159710 6.524849 8.119495 11.945133 41 42 43 44 45 41 H 0.000000 42 H 6.242880 0.000000 43 H 10.485523 7.610369 0.000000 44 H 5.806680 4.167878 9.291122 0.000000 45 H 11.654226 9.146037 2.249343 10.006592 0.000000 46 H 8.509572 8.080357 4.798978 7.538942 4.298494 47 H 13.206988 11.060091 4.700280 11.197217 2.451451 48 H 10.551865 10.217435 6.348167 9.072836 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478871 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741431 0.0622861 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2516925559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2229. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1345 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2229. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000414 -0.000003179 -0.000001966 2 9 0.000000343 -0.000002321 -0.000000698 3 9 -0.000000129 0.000001438 -0.000000230 4 8 -0.000000198 0.000001527 0.000000635 5 7 -0.000000038 -0.000000882 0.000002811 6 7 0.000000130 -0.000000251 -0.000001297 7 7 -0.000000222 0.000000385 0.000003805 8 7 -0.000000174 -0.000001073 0.000005316 9 7 -0.000000231 0.000002425 -0.000000027 10 6 -0.000000011 0.000000104 0.000000024 11 6 0.000000108 -0.000000398 -0.000001690 12 6 0.000000105 -0.000001355 0.000001316 13 6 -0.000000006 0.000000406 0.000000113 14 6 -0.000000034 0.000001126 -0.000002829 15 6 0.000000262 -0.000001005 -0.000001753 16 6 0.000000056 -0.000000747 -0.000000566 17 6 -0.000000281 0.000001997 0.000000297 18 6 0.000000182 -0.000001180 -0.000001589 19 6 0.000000017 -0.000000460 -0.000000604 20 6 -0.000000307 0.000002346 0.000000286 21 6 0.000000123 -0.000001985 0.000003941 22 6 0.000000392 -0.000002786 -0.000001903 23 6 -0.000000095 0.000001089 -0.000000060 24 6 0.000000050 -0.000000450 -0.000001195 25 6 -0.000000018 0.000000141 0.000004998 26 6 0.000000130 -0.000001378 -0.000001285 27 6 -0.000000110 0.000001188 -0.000000616 28 6 0.000000177 -0.000000611 -0.000001067 29 6 -0.000000198 0.000001975 -0.000000415 30 6 -0.000000074 0.000001042 -0.000000560 31 6 -0.000000343 0.000001751 -0.000000189 32 1 0.000000209 -0.000001359 -0.000002119 33 1 0.000000122 -0.000001506 0.000001431 34 1 0.000000262 -0.000002510 0.000000897 35 1 -0.000000159 0.000002066 -0.000002437 36 1 -0.000000088 0.000001574 -0.000002915 37 1 0.000000070 0.000000716 -0.000004097 38 1 -0.000000227 0.000001520 0.000001798 39 1 -0.000000378 0.000002946 0.000000639 40 1 0.000000219 -0.000001430 -0.000000847 41 1 -0.000000432 0.000003578 0.000000529 42 1 0.000000229 -0.000003023 0.000003419 43 1 0.000000536 -0.000003821 -0.000001983 44 1 -0.000000376 0.000001218 0.000006064 45 1 0.000000363 -0.000002675 -0.000001583 46 1 -0.000000193 0.000001936 -0.000000637 47 1 0.000000200 -0.000001360 -0.000001067 48 1 -0.000000377 0.000003253 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006064 RMS 0.000001643 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 0.000000032 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 43 DE= -4.55D-13 DEPred=-1.77D-12 R= 2.57D-01 Trust test= 2.57D-01 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00047 0.00200 0.00327 0.00365 0.00512 Eigenvalues --- 0.00534 0.00986 0.01273 0.01356 0.01486 Eigenvalues --- 0.01772 0.01797 0.01878 0.02004 0.02061 Eigenvalues --- 0.02119 0.02131 0.02144 0.02160 0.02169 Eigenvalues --- 0.02175 0.02187 0.02202 0.02210 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02281 0.02403 Eigenvalues --- 0.02459 0.02505 0.02933 0.03811 0.04057 Eigenvalues --- 0.04704 0.04896 0.05093 0.05427 0.05549 Eigenvalues --- 0.05593 0.05678 0.05764 0.05870 0.06485 Eigenvalues --- 0.06751 0.07892 0.08898 0.09280 0.12395 Eigenvalues --- 0.13734 0.15006 0.15334 0.15906 0.15976 Eigenvalues --- 0.15998 0.16002 0.16005 0.16006 0.16010 Eigenvalues --- 0.16058 0.16100 0.16245 0.16512 0.17057 Eigenvalues --- 0.17806 0.18514 0.19565 0.20710 0.21957 Eigenvalues --- 0.22489 0.22585 0.23266 0.23530 0.23977 Eigenvalues --- 0.24073 0.24364 0.24613 0.24702 0.24970 Eigenvalues --- 0.25049 0.25577 0.25853 0.26270 0.26424 Eigenvalues --- 0.27414 0.28285 0.29235 0.30397 0.31696 Eigenvalues --- 0.31883 0.32865 0.33413 0.34362 0.34444 Eigenvalues --- 0.34515 0.34545 0.34600 0.34832 0.35188 Eigenvalues --- 0.35379 0.35400 0.35452 0.35476 0.35500 Eigenvalues --- 0.35545 0.35615 0.35865 0.35977 0.36363 Eigenvalues --- 0.38144 0.40910 0.41068 0.41721 0.42207 Eigenvalues --- 0.42843 0.43324 0.44557 0.45371 0.45788 Eigenvalues --- 0.46413 0.46986 0.47095 0.47534 0.47599 Eigenvalues --- 0.47771 0.48396 0.49879 0.51359 0.52023 Eigenvalues --- 0.53277 0.54093 0.55337 0.56641 0.61007 Eigenvalues --- 0.63561 0.65387 1.25581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.21395051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20799 0.79201 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R15 2.19853 0.00000 0.00000 -0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 -0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61792 -0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59609 0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 -0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 0.00000 0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 -0.00000 -0.00000 0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 0.00000 0.00000 -0.00000 0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 -0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 0.00000 1.94263 A16 1.97257 0.00000 -0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 -0.00000 -0.00000 1.85446 A18 1.92019 -0.00000 -0.00000 0.00000 -0.00000 1.92019 A19 1.89867 0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 0.00000 1.87693 A24 1.89620 0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 -0.00000 -0.00000 0.00000 -0.00000 1.90526 A27 2.14809 -0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 0.00000 -0.00000 2.02901 A30 1.92655 0.00000 -0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 0.00000 -0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 0.00000 -0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04180 0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 0.00000 0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 0.00000 0.00000 -0.00000 0.00000 1.99993 A46 2.07776 0.00000 -0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 0.00000 -0.00000 2.12109 A53 2.09564 0.00000 -0.00000 0.00000 0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 0.00000 2.12541 A64 2.08616 0.00000 -0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 0.00000 -0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 -0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 0.00000 -0.00000 0.00000 2.09337 A78 2.09050 0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 0.00000 -0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12094 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14048 0.00000 -0.00000 0.00000 -0.00000 3.14047 D5 -2.80482 -0.00000 0.00000 -0.00000 0.00000 -2.80482 D6 -0.72556 0.00000 0.00000 -0.00000 0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 -0.00000 0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 -0.00000 0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 -0.00000 0.00000 -0.00000 -2.06823 D15 -0.01046 0.00000 -0.00000 0.00000 -0.00000 -0.01046 D16 -0.00372 0.00000 0.00000 -0.00000 0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 -0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 -0.00000 0.00000 0.03299 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 -0.00000 0.00000 -3.12058 D22 0.00547 -0.00000 -0.00000 0.00000 -0.00000 0.00547 D23 -3.13712 -0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 0.00000 -0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D30 -0.92454 -0.00000 -0.00000 0.00000 0.00000 -0.92454 D31 1.24660 -0.00000 -0.00000 0.00000 0.00000 1.24660 D32 -2.98885 -0.00000 -0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 -0.00000 -0.00000 0.00000 0.00000 -2.99464 D34 -0.82350 -0.00000 -0.00000 0.00000 0.00000 -0.82350 D35 1.22424 -0.00000 -0.00000 0.00000 0.00000 1.22424 D36 1.17167 0.00000 -0.00000 0.00000 0.00000 1.17167 D37 -2.94038 -0.00000 -0.00000 0.00000 0.00000 -2.94038 D38 -0.89264 0.00000 -0.00000 0.00000 0.00000 -0.89264 D39 1.15748 0.00000 -0.00000 -0.00000 -0.00000 1.15748 D40 -0.92715 0.00000 -0.00000 -0.00000 -0.00000 -0.92715 D41 -3.02719 -0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 0.00000 0.00000 -3.09943 D49 0.04713 0.00000 -0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 -0.00000 0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 -0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 -0.00000 -0.00000 0.00000 0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12786 0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 0.00000 -0.00000 -3.06324 D57 -1.07253 -0.00000 -0.00000 0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 -0.00000 0.00000 -0.00000 -1.02574 D63 1.92717 0.00000 0.00000 0.00000 0.00001 1.92718 D64 -1.24576 0.00000 0.00000 0.00000 0.00000 -1.24575 D65 -2.17267 0.00000 0.00000 0.00000 0.00001 -2.17267 D66 0.93758 -0.00000 0.00000 0.00000 0.00000 0.93759 D67 -0.11053 0.00000 0.00000 0.00000 0.00001 -0.11052 D68 2.99973 -0.00000 0.00000 0.00000 0.00000 2.99973 D69 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 0.00000 0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 -0.00000 0.00000 0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 -0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13866 -0.00000 0.00000 -0.00000 0.00000 3.13867 D87 -3.14053 0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D89 -3.12059 0.00000 0.00003 -0.00000 0.00003 -3.12056 D90 0.02132 0.00000 0.00003 -0.00000 0.00003 0.02135 D91 0.01988 0.00000 0.00003 -0.00000 0.00003 0.01992 D92 -3.12139 0.00000 0.00003 -0.00000 0.00003 -3.12136 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D102 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13992 D105 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14064 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D111 3.13989 -0.00000 -0.00000 0.00000 -0.00000 3.13989 D112 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14104 -0.00000 -0.00000 0.00000 -0.00000 3.14104 D120 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 0.00000 -0.00000 -0.00032 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=-7.209615D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713787 2.562421 2 9 0 -3.569247 -1.143968 1.731347 3 9 0 -7.010173 -1.112388 -1.438999 4 8 0 -0.873669 0.291277 -1.258016 5 7 0 -2.131469 2.040653 0.731702 6 7 0 1.550472 -1.017446 0.229467 7 7 0 -1.824201 2.743507 -0.380951 8 7 0 -3.485741 3.761321 0.752662 9 7 0 8.661943 0.927538 -1.671008 10 6 0 -1.561457 -0.209437 -0.138602 11 6 0 -0.886585 -1.561871 0.255928 12 6 0 -1.438701 0.801548 1.026239 13 6 0 -3.038262 -0.457412 -0.476344 14 6 0 -0.805190 -2.513037 -0.941193 15 6 0 0.478583 -1.382896 0.865900 16 6 0 -3.968997 -0.908064 0.461428 17 6 0 -3.519367 -0.241661 -1.770111 18 6 0 2.652344 -0.968155 1.054874 19 6 0 -5.304112 -1.135610 0.170107 20 6 0 -4.850933 -0.455904 -2.113845 21 6 0 -3.122962 2.659225 1.391469 22 6 0 2.404348 -1.315413 2.360715 23 6 0 -5.722300 -0.899858 -1.131293 24 6 0 3.949166 -0.565486 0.491102 25 6 0 -2.666649 3.762965 -0.324923 26 6 0 5.113448 -0.519646 1.274036 27 6 0 4.034999 -0.215463 -0.865054 28 6 0 6.325585 -0.136943 0.724166 29 6 0 5.242185 0.168856 -1.426844 30 6 0 6.397478 0.210527 -0.633511 31 6 0 7.645524 0.605698 -1.205349 32 1 0 -1.526742 -2.011922 1.020649 33 1 0 -0.380797 1.026751 1.183422 34 1 0 -1.859961 0.400823 1.948008 35 1 0 -0.152248 -2.099650 -1.711256 36 1 0 -1.796757 -2.677386 -1.370583 37 1 0 -0.403615 -3.479050 -0.624255 38 1 0 -1.072808 1.246467 -1.314445 39 1 0 -2.815692 0.097149 -2.521983 40 1 0 -5.988983 -1.484021 0.933919 41 1 0 -5.210753 -0.284918 -3.122154 42 1 0 -3.536290 2.282144 2.316587 43 1 0 3.087456 -1.360523 3.196786 44 1 0 -2.681044 4.529540 -1.087671 45 1 0 5.079854 -0.785860 2.325195 46 1 0 3.137097 -0.249227 -1.471484 47 1 0 7.218655 -0.105675 1.339047 48 1 0 5.296522 0.437504 -2.476516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753217 4.678896 0.000000 4 O 4.610601 4.273448 6.297596 0.000000 5 N 5.075399 3.634323 6.201240 2.932807 0.000000 6 N 2.562361 5.336963 8.722239 3.130786 4.812578 7 N 5.930082 4.755991 6.548413 2.772398 1.351449 8 N 7.155937 5.002664 6.401410 4.786121 2.189792 9 N 9.352613 12.863482 15.806023 9.565735 11.113495 10 C 3.861220 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392979 3.841130 12 C 3.672106 2.970090 6.386067 2.407791 1.449849 13 C 5.017562 2.372172 4.139056 2.420126 2.919243 14 C 3.916355 4.081278 6.380552 2.822984 5.029283 15 C 1.749924 4.146205 7.840103 3.023649 4.307096 16 C 5.229511 1.352089 3.591953 3.738444 3.484894 17 C 6.259353 3.616193 3.612967 2.746995 3.659820 18 C 2.537978 6.260729 9.980204 4.400954 5.660586 19 C 6.536788 2.333944 2.345295 4.868713 4.524345 20 C 7.405307 4.111162 2.355570 4.136345 4.661053 21 C 5.958768 3.844342 6.111222 4.205505 1.342007 22 C 1.711966 6.009105 10.154421 5.140239 5.872862 23 C 7.497861 3.590255 1.341071 4.994405 5.001142 24 C 3.979085 7.641949 11.141432 5.201268 6.619968 25 C 7.072218 5.396380 6.623930 4.017221 2.090271 26 C 4.702261 8.717115 12.437608 6.550912 7.703121 27 C 4.977248 8.088757 11.096384 4.950376 6.757590 28 C 6.077373 9.996810 13.545229 7.479416 8.732911 29 C 6.294724 9.451931 12.319173 6.119408 7.907826 30 C 6.767011 10.332609 13.496816 7.298363 8.829275 31 C 8.191564 11.724189 14.757909 8.525156 10.069800 32 H 2.767124 2.330292 6.076763 3.305078 4.107621 33 H 3.270260 3.895954 7.443228 2.597010 2.072897 34 H 3.416072 2.314083 6.347150 3.356093 2.059650 35 H 4.385228 4.943757 6.933971 2.538190 5.198796 36 H 4.784493 3.887810 5.443676 3.110903 5.176053 37 H 3.821737 4.585052 7.064808 3.852008 5.940642 38 H 5.207859 4.606868 6.389994 0.977358 2.436845 39 H 6.469662 4.494334 4.497723 2.325243 3.851212 40 H 6.938359 2.570340 2.609920 5.841463 5.229209 41 H 8.360993 5.195092 2.599159 4.755767 5.453667 42 H 5.866366 3.475893 6.139637 4.881689 2.131596 43 H 2.446067 6.819538 11.113694 6.185807 6.699389 44 H 8.005350 6.397223 7.120123 4.610694 3.131567 45 H 4.432916 8.676857 12.666670 7.031646 7.907691 46 H 4.909961 7.485569 10.183968 4.052648 6.152672 47 H 6.775318 10.844851 14.532398 8.508115 9.612514 48 H 7.118628 9.940273 12.447223 6.291055 8.248503 6 7 8 9 10 6 N 0.000000 7 N 5.089774 0.000000 8 N 6.962312 2.254271 0.000000 9 N 7.613657 10.720130 12.707113 0.000000 10 C 3.236118 2.974499 4.501570 10.399946 0.000000 11 C 2.497268 4.452081 5.944639 10.054085 1.562109 12 C 3.588696 2.428991 3.609082 10.455334 1.547260 13 C 4.676354 3.424752 4.416831 11.842301 1.535094 14 C 3.025951 5.383633 7.030082 10.099346 2.553951 15 C 1.299056 4.887193 6.495510 8.873634 2.558866 16 C 5.525424 4.317838 4.703350 12.940531 2.577666 17 C 5.504855 3.703320 4.731741 12.237694 2.548779 18 C 1.377625 5.989782 7.754700 6.865811 4.444791 19 C 6.855859 5.240324 5.256022 14.237168 3.867889 20 C 6.839914 4.732891 5.278787 13.590726 3.844864 21 C 6.058808 2.198944 1.324499 12.298841 3.606749 22 C 2.315191 6.470873 7.940542 7.774517 4.816366 23 C 7.399913 5.388163 5.502551 14.509897 4.332982 24 C 2.454884 6.711309 8.606248 5.395748 5.557901 25 C 6.398734 1.323689 1.353553 11.755364 4.127486 26 C 3.746161 7.843349 9.620008 4.833161 6.829797 27 C 2.830906 6.581799 8.659870 4.833696 5.643411 28 C 4.880749 8.714200 10.557433 3.511203 7.934422 29 C 4.216565 7.593189 9.686730 3.511404 6.934855 30 C 5.074063 8.606728 10.592810 2.591969 7.985358 31 C 6.468613 9.742975 11.734429 1.163411 9.304348 32 H 3.329294 4.966595 6.102444 10.940509 2.143366 33 H 2.969608 2.734580 4.159820 9.483077 2.160987 34 H 4.073810 3.303558 3.919815 11.139352 2.194416 35 H 2.799434 5.293516 7.178722 9.319627 2.834082 36 H 4.064419 5.510554 6.986972 11.066622 2.768378 37 H 3.256807 6.387290 7.988640 10.134005 3.502403 38 H 3.793489 1.917585 4.052119 9.746498 1.934177 39 H 5.279791 3.545459 4.959679 11.539056 2.710647 40 H 7.586654 6.078346 5.814867 15.074842 4.730523 41 H 7.581829 5.306062 5.861904 14.000985 4.714302 42 H 6.412372 3.228129 2.153226 12.904757 4.016950 43 H 3.359316 7.332642 8.684120 7.746324 5.836283 44 H 7.099974 2.103223 2.150471 11.915454 4.961059 45 H 4.111234 8.212529 9.824415 5.633537 7.107008 46 H 2.449647 5.895778 8.055638 5.652301 4.884114 47 H 5.847290 9.635844 11.396561 3.494430 8.904189 48 H 4.844802 7.772627 9.929929 3.495001 7.274355 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070551 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814834 4.491106 17 C 3.574819 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457502 5.915107 4.280829 2.221027 19 C 4.438874 4.407600 2.451923 4.834520 5.829651 20 C 4.749215 4.804647 2.442783 4.687743 6.175916 21 C 4.910040 2.533988 3.634464 6.129084 5.439310 22 C 3.914219 4.585998 6.197344 4.757945 2.438770 23 C 5.074129 5.089101 2.797995 5.178460 6.532462 24 C 4.942933 5.584287 7.054912 5.333698 3.585189 25 C 5.644457 3.479007 4.239411 6.575182 6.147392 26 C 6.174397 6.688618 8.337750 6.626547 4.732203 27 C 5.224118 5.879855 7.088064 5.358365 4.123978 28 C 7.366483 7.826631 9.445928 7.698519 5.979960 29 C 6.587030 7.145079 8.358317 6.633186 5.509674 30 C 7.549177 8.031798 9.460657 7.706549 6.310352 31 C 8.923597 9.356361 10.761270 9.011707 7.720727 32 H 1.094141 2.814852 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577936 34 H 2.768170 1.089816 2.828859 4.236815 3.133912 35 H 2.167550 4.191157 3.542743 1.090972 2.748348 36 H 2.172171 4.239804 2.696161 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732879 3.787453 3.751568 39 H 3.767041 3.870680 2.131130 3.654324 4.951821 40 H 5.147833 5.092878 3.427757 5.607728 6.468714 41 H 5.633869 5.711213 3.427796 5.397230 7.034108 42 H 5.103303 2.873507 3.943813 6.408260 5.626386 43 H 4.947948 5.465521 7.199438 5.796883 3.498535 44 H 6.490812 4.462057 5.036965 7.289593 6.982592 45 H 6.362582 6.833645 8.594201 6.948825 4.863917 46 H 4.571324 5.317958 6.258490 4.576863 3.717023 47 H 8.305936 8.710380 10.422270 8.681992 6.876317 48 H 7.049437 7.600332 8.618015 6.949374 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648154 6.826299 0.000000 19 C 1.385344 2.783685 8.007250 0.000000 20 C 2.759401 1.391805 8.161027 2.425656 0.000000 21 C 3.782367 4.309044 6.828276 4.544217 4.997713 22 C 6.662789 7.301169 1.373794 8.015700 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925626 7.810053 1.470282 9.276380 9.178208 25 C 4.912532 4.341972 7.251140 5.585455 5.076435 26 C 9.126993 9.158035 2.511219 10.493980 10.524765 27 C 8.142678 7.608434 2.482822 9.441251 8.976474 28 C 10.326765 10.156548 3.780605 11.685639 11.535623 29 C 9.464206 8.777878 3.762844 10.745988 10.135744 30 C 10.483985 9.992004 4.273870 11.806146 11.364957 31 C 11.830753 11.211234 5.702409 13.138383 12.574331 32 H 2.737853 3.859109 4.307596 3.969870 4.826643 33 H 4.140044 4.492532 3.632646 5.471896 5.749117 34 H 2.893292 4.121992 4.799239 4.169380 5.116497 35 H 4.550605 3.846178 4.098475 5.568716 4.994158 36 H 3.347446 3.009945 5.347786 4.129448 3.849079 37 H 4.527762 4.636980 4.296855 5.489771 5.580047 38 H 4.022889 2.899622 4.939128 5.077609 4.220348 39 H 3.352806 1.084095 6.620288 3.867723 2.148173 40 H 2.152978 3.867071 8.657556 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715680 4.803226 7.103207 4.406088 5.371585 43 H 7.581585 8.340985 2.220599 8.923552 9.593704 44 H 5.798799 4.892123 7.953627 6.368392 5.533182 45 H 9.239602 9.540140 2.745860 10.611007 10.882760 46 H 7.393699 6.663164 2.671016 8.644912 8.016481 47 H 11.250671 11.179914 4.655730 12.619306 12.558666 48 H 9.812844 8.870184 4.630148 11.038692 10.193161 21 22 23 24 25 21 C 0.000000 22 C 6.876652 0.000000 23 C 5.078185 8.854898 0.000000 24 C 7.824603 2.538564 9.812300 0.000000 25 C 2.091044 7.662740 5.632864 7.947980 0.000000 26 C 8.829352 3.025448 11.106016 1.403795 9.023710 27 C 8.036923 3.778161 9.784895 1.403225 7.812280 28 C 9.876178 4.409442 12.213775 2.425971 9.857492 29 C 9.171723 4.960038 11.020409 2.426864 8.756797 30 C 10.036705 5.219097 12.180712 2.803780 9.740299 31 C 11.265911 6.624002 13.452543 4.232338 10.820555 32 H 4.950256 4.211220 4.844610 5.688424 6.038151 33 H 3.198082 3.824759 6.131997 4.665094 3.871317 34 H 2.646750 4.615207 5.107987 6.066489 4.137748 35 H 6.410846 4.871567 5.727245 4.901596 6.527970 36 H 6.153631 5.781595 4.315872 6.398564 6.582419 37 H 7.009737 4.634224 5.932767 5.355332 7.593267 38 H 3.677089 5.671035 5.124259 5.635902 3.138829 39 H 4.687617 7.285938 3.372894 7.435124 4.276388 40 H 5.058647 8.515408 2.162745 9.990325 6.336675 41 H 5.779243 9.439997 2.145544 9.850810 5.539163 42 H 1.081145 6.945181 5.176066 8.214222 3.150664 43 H 7.614909 1.080595 9.826306 2.948789 8.471262 44 H 3.136799 8.480334 6.223303 8.509495 1.081494 45 H 8.945761 2.727639 11.342258 2.165853 9.366069 46 H 7.472880 4.044678 8.889767 2.147375 7.148129 47 H 10.704974 5.068020 13.198547 3.408812 10.744972 48 H 9.528119 5.902219 11.180903 3.410001 8.893825 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718333 2.452913 2.452740 1.428558 32 H 6.810522 6.141344 8.078520 7.520930 8.394569 33 H 5.708439 5.023803 6.822071 6.258385 7.064876 34 H 7.066112 6.560769 8.293983 7.866633 8.653656 35 H 6.255872 4.668968 7.193457 5.858918 7.028326 36 H 7.707190 6.350276 8.764374 7.592823 8.719449 37 H 6.542138 5.514552 7.633482 6.769522 7.737437 38 H 6.934634 5.331874 7.797818 6.407262 7.572450 39 H 8.812574 7.055148 9.703362 8.132272 9.405407 40 H 11.149424 10.262834 12.389802 11.595013 12.599712 41 H 11.223668 9.517524 12.161545 10.599241 11.882333 42 H 9.151770 8.584014 10.278344 9.774501 10.567611 43 H 2.916965 4.325222 4.253996 5.325393 5.300530 44 H 9.582591 8.226168 10.304280 9.050312 10.063781 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146667 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384828 3.251648 0.000000 34 H 10.016980 2.606217 1.778850 0.000000 35 H 8.269226 3.059450 4.266823 4.749618 0.000000 36 H 9.998131 2.496746 4.716833 4.526855 1.776020 37 H 9.044970 2.473781 4.854942 4.877592 1.774120 38 H 8.742528 4.034329 2.601248 3.460971 3.493049 39 H 10.556003 4.319701 4.530221 4.581098 3.546427 40 H 13.958624 4.494195 6.149632 4.650788 6.437656 41 H 13.028861 5.806660 6.602041 6.115929 5.556290 42 H 11.842613 4.914950 3.580114 2.546624 6.846560 43 H 6.634818 5.143026 4.667064 5.398030 5.927130 44 H 11.047552 6.969085 4.766396 5.189973 7.122488 45 H 4.580813 6.844865 5.865825 7.050640 6.737497 46 H 4.596481 5.573976 4.588270 6.089834 3.781712 47 H 2.676233 8.956402 7.684938 9.113104 8.222561 48 H 2.676185 8.049023 6.780435 8.413858 6.059032 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990473 4.822312 0.000000 39 H 3.172065 4.712610 2.411789 0.000000 40 H 4.930477 6.132241 6.056358 4.951074 0.000000 41 H 4.521866 6.288923 4.768181 2.498500 4.300607 42 H 6.420135 7.187041 4.508410 5.357726 4.702284 43 H 6.815462 5.592503 6.667488 8.347232 9.355082 44 H 7.266484 8.339002 3.662843 4.660629 7.154873 45 H 8.032709 6.783875 7.431862 9.306690 11.177755 46 H 5.499914 4.866846 4.470465 6.054686 9.518193 47 H 9.758763 8.563482 8.810089 10.753456 13.285543 48 H 7.825614 7.159737 6.524813 8.119478 11.945122 41 42 43 44 45 41 H 0.000000 42 H 6.242879 0.000000 43 H 10.485524 7.610373 0.000000 44 H 5.806682 4.167878 9.291125 0.000000 45 H 11.654233 9.146073 2.249346 10.006631 0.000000 46 H 8.509559 8.080310 4.798978 7.538879 4.298494 47 H 13.206992 11.060113 4.700281 11.197242 2.451451 48 H 10.551852 10.217391 6.348167 9.072773 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741429 0.0622862 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2519058360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3418 490. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3528 232. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000473 -0.000003133 -0.000002124 2 9 0.000000309 -0.000002315 -0.000000760 3 9 -0.000000152 0.000001433 -0.000000231 4 8 -0.000000194 0.000001490 0.000000618 5 7 -0.000000030 -0.000001040 0.000002980 6 7 0.000000002 -0.000000253 -0.000001406 7 7 -0.000000115 0.000000381 0.000003678 8 7 -0.000000006 -0.000001183 0.000005242 9 7 -0.000000240 0.000002422 -0.000000025 10 6 -0.000000012 0.000000071 0.000000051 11 6 0.000000140 -0.000000383 -0.000001656 12 6 0.000000139 -0.000001388 0.000001295 13 6 -0.000000046 0.000000427 0.000000031 14 6 -0.000000031 0.000001107 -0.000002842 15 6 0.000000157 -0.000001063 -0.000001645 16 6 0.000000114 -0.000000759 -0.000000445 17 6 -0.000000262 0.000001996 0.000000318 18 6 0.000000247 -0.000001202 -0.000001405 19 6 0.000000051 -0.000000471 -0.000000534 20 6 -0.000000281 0.000002359 0.000000265 21 6 0.000000025 -0.000001790 0.000003840 22 6 0.000000358 -0.000002824 -0.000001820 23 6 -0.000000129 0.000001102 -0.000000135 24 6 0.000000090 -0.000000448 -0.000001181 25 6 -0.000000273 0.000000289 0.000005168 26 6 0.000000267 -0.000001347 -0.000001247 27 6 -0.000000086 0.000001226 -0.000000772 28 6 0.000000137 -0.000000579 -0.000001141 29 6 -0.000000069 0.000001962 -0.000000362 30 6 -0.000000032 0.000001053 -0.000000587 31 6 -0.000000469 0.000001712 -0.000000132 32 1 0.000000234 -0.000001346 -0.000002136 33 1 0.000000130 -0.000001489 0.000001432 34 1 0.000000257 -0.000002499 0.000000884 35 1 -0.000000158 0.000002067 -0.000002443 36 1 -0.000000082 0.000001577 -0.000002914 37 1 0.000000063 0.000000724 -0.000004102 38 1 -0.000000244 0.000001546 0.000001805 39 1 -0.000000375 0.000002951 0.000000647 40 1 0.000000205 -0.000001438 -0.000000838 41 1 -0.000000443 0.000003580 0.000000527 42 1 0.000000246 -0.000003034 0.000003413 43 1 0.000000538 -0.000003812 -0.000002000 44 1 -0.000000350 0.000001184 0.000006067 45 1 0.000000348 -0.000002648 -0.000001570 46 1 -0.000000222 0.000001903 -0.000000653 47 1 0.000000164 -0.000001340 -0.000001060 48 1 -0.000000396 0.000003221 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000031 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 44 DE= -7.73D-12 DEPred=-7.21D-12 R= 1.07D+00 Trust test= 1.07D+00 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00034 0.00197 0.00329 0.00373 0.00515 Eigenvalues --- 0.00537 0.00987 0.01281 0.01356 0.01487 Eigenvalues --- 0.01780 0.01797 0.01879 0.02003 0.02061 Eigenvalues --- 0.02119 0.02131 0.02144 0.02160 0.02169 Eigenvalues --- 0.02175 0.02187 0.02202 0.02211 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02281 0.02402 Eigenvalues --- 0.02459 0.02505 0.02935 0.03813 0.04159 Eigenvalues --- 0.04711 0.04907 0.05106 0.05437 0.05559 Eigenvalues --- 0.05594 0.05679 0.05771 0.05874 0.06503 Eigenvalues --- 0.06753 0.07896 0.08903 0.09281 0.12406 Eigenvalues --- 0.13751 0.15020 0.15324 0.15910 0.15975 Eigenvalues --- 0.15997 0.16003 0.16005 0.16006 0.16011 Eigenvalues --- 0.16058 0.16102 0.16249 0.16517 0.17067 Eigenvalues --- 0.17823 0.18519 0.19579 0.20721 0.21953 Eigenvalues --- 0.22489 0.22585 0.23262 0.23543 0.23979 Eigenvalues --- 0.24060 0.24363 0.24620 0.24707 0.24970 Eigenvalues --- 0.25051 0.25589 0.25854 0.26269 0.26437 Eigenvalues --- 0.27418 0.28293 0.29238 0.30443 0.31704 Eigenvalues --- 0.31895 0.32870 0.33423 0.34365 0.34445 Eigenvalues --- 0.34516 0.34550 0.34602 0.34832 0.35187 Eigenvalues --- 0.35379 0.35400 0.35453 0.35478 0.35500 Eigenvalues --- 0.35550 0.35618 0.35864 0.35977 0.36362 Eigenvalues --- 0.38156 0.40918 0.41097 0.41732 0.42217 Eigenvalues --- 0.42841 0.43319 0.44573 0.45391 0.45784 Eigenvalues --- 0.46415 0.46991 0.47113 0.47534 0.47601 Eigenvalues --- 0.47767 0.48401 0.49945 0.51374 0.52018 Eigenvalues --- 0.53271 0.54144 0.55349 0.56639 0.61006 Eigenvalues --- 0.63531 0.65374 1.25573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.65366844D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39324 0.60676 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 -0.00000 0.00000 -0.00000 2.73982 R9 2.53603 0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 0.00000 -0.00000 0.00000 0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 -0.00000 0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 -0.00000 0.00000 0.00000 1.86957 A3 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 -0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 -0.00000 0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92019 0.00000 0.00000 -0.00000 0.00000 1.92019 A19 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 0.00000 -0.00000 0.00000 0.00000 1.87149 A21 1.94720 0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 0.00000 0.00000 1.98167 A37 2.10793 0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 0.00000 -0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 -0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 0.00000 -0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 -0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 -0.00000 0.00000 2.09306 A81 2.09193 0.00000 -0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00000 0.00000 3.14048 D5 -2.80482 0.00000 -0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 -0.00000 0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 -0.00000 0.00000 0.00000 1.39687 D8 3.11396 0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 -0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 -0.00000 0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 0.00000 -0.00000 -0.00835 D21 -3.12058 -0.00000 -0.00000 0.00000 -0.00000 -3.12058 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 -0.00000 -0.00000 -3.13712 D24 0.00594 -0.00000 0.00000 -0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 -0.00000 0.00000 0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92454 -0.00000 -0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 -0.00000 -0.00000 -0.00000 1.24659 D32 -2.98885 -0.00000 -0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99464 -0.00000 -0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 -0.00000 -0.00000 -0.00000 -0.82351 D35 1.22424 -0.00000 -0.00000 -0.00000 -0.00000 1.22423 D36 1.17167 -0.00000 -0.00000 -0.00000 -0.00000 1.17166 D37 -2.94038 0.00000 -0.00000 -0.00000 -0.00000 -2.94039 D38 -0.89264 -0.00000 -0.00000 -0.00000 -0.00000 -0.89265 D39 1.15748 0.00000 0.00000 -0.00000 0.00000 1.15748 D40 -0.92715 -0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 0.00000 -0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 -0.00000 -0.00000 -2.01310 D52 -0.98933 0.00000 -0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 0.00000 -0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 -0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 -0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 -0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92718 -0.00000 -0.00000 -0.00001 -0.00001 1.92717 D64 -1.24575 -0.00000 -0.00000 -0.00001 -0.00001 -1.24576 D65 -2.17267 -0.00000 -0.00000 -0.00001 -0.00001 -2.17268 D66 0.93759 -0.00000 -0.00000 -0.00001 -0.00001 0.93758 D67 -0.11052 -0.00000 -0.00000 -0.00001 -0.00001 -0.11053 D68 2.99973 -0.00000 -0.00000 -0.00001 -0.00001 2.99972 D69 -0.00123 -0.00000 -0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 0.00000 0.00000 -3.14100 D83 3.13228 0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 0.00000 -0.00000 3.13866 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14053 D88 -0.00185 -0.00000 -0.00000 0.00000 0.00000 -0.00185 D89 -3.12056 -0.00000 -0.00002 0.00000 -0.00001 -3.12057 D90 0.02135 -0.00000 -0.00002 0.00000 -0.00001 0.02134 D91 0.01992 -0.00000 -0.00002 0.00000 -0.00002 0.01990 D92 -3.12136 -0.00000 -0.00002 0.00000 -0.00002 -3.12137 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D102 0.00198 -0.00000 -0.00000 -0.00000 -0.00000 0.00198 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D111 3.13989 -0.00000 0.00000 -0.00000 0.00000 3.13989 D112 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14104 0.00000 0.00000 -0.00000 0.00000 3.14104 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 -0.00000 0.00000 -0.00032 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 0.000019 0.000004 NO Predicted change in Energy=-8.568276D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713766 2.562423 2 9 0 -3.569250 -1.143980 1.731340 3 9 0 -7.010167 -1.112397 -1.439016 4 8 0 -0.873668 0.291291 -1.258006 5 7 0 -2.131482 2.040653 0.731715 6 7 0 1.550475 -1.017442 0.229465 7 7 0 -1.824211 2.743514 -0.380933 8 7 0 -3.485762 3.761314 0.752677 9 7 0 8.661954 0.927501 -1.671020 10 6 0 -1.561458 -0.209430 -0.138597 11 6 0 -0.886583 -1.561864 0.255929 12 6 0 -1.438710 0.801549 1.026248 13 6 0 -3.038261 -0.457410 -0.476345 14 6 0 -0.805185 -2.513026 -0.941196 15 6 0 0.478585 -1.382887 0.865900 16 6 0 -3.968997 -0.908071 0.461421 17 6 0 -3.519364 -0.241652 -1.770112 18 6 0 2.652347 -0.968146 1.054873 19 6 0 -5.304110 -1.135621 0.170095 20 6 0 -4.850927 -0.455899 -2.113851 21 6 0 -3.122982 2.659217 1.391480 22 6 0 2.404350 -1.315394 2.360716 23 6 0 -5.722296 -0.899863 -1.131305 24 6 0 3.949170 -0.565484 0.491098 25 6 0 -2.666665 3.762968 -0.324904 26 6 0 5.113448 -0.519625 1.274037 27 6 0 4.035009 -0.215491 -0.865064 28 6 0 6.325587 -0.136931 0.724165 29 6 0 5.242197 0.168819 -1.426857 30 6 0 6.397486 0.210509 -0.633519 31 6 0 7.645534 0.605669 -1.205360 32 1 0 -1.526738 -2.011919 1.020648 33 1 0 -0.380807 1.026756 1.183436 34 1 0 -1.859972 0.400819 1.948014 35 1 0 -0.152245 -2.099635 -1.711259 36 1 0 -1.796752 -2.677378 -1.370585 37 1 0 -0.403606 -3.479038 -0.624261 38 1 0 -1.072809 1.246481 -1.314431 39 1 0 -2.815688 0.097165 -2.521981 40 1 0 -5.988981 -1.484039 0.933903 41 1 0 -5.210746 -0.284909 -3.122161 42 1 0 -3.536312 2.282128 2.316594 43 1 0 3.087457 -1.360500 3.196788 44 1 0 -2.681060 4.529547 -1.087648 45 1 0 5.079848 -0.785815 2.325202 46 1 0 3.137110 -0.249270 -1.471498 47 1 0 7.218654 -0.105648 1.339050 48 1 0 5.296538 0.437444 -2.476534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610593 4.273448 6.297597 0.000000 5 N 5.075388 3.634325 6.201239 2.932807 0.000000 6 N 2.562361 5.336968 8.722239 3.130786 4.812589 7 N 5.930069 4.755993 6.548414 2.772398 1.351449 8 N 7.155926 5.002665 6.401406 4.786120 2.189792 9 N 9.352613 12.863493 15.806024 9.565743 11.113529 10 C 3.861214 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090011 6.369705 2.392979 3.841130 12 C 3.672096 2.970091 6.386067 2.407791 1.449849 13 C 5.017560 2.372172 4.139056 2.420126 2.919242 14 C 3.916360 4.081273 6.380548 2.822986 5.029282 15 C 1.749924 4.146207 7.840103 3.023646 4.307097 16 C 5.229512 1.352089 3.591953 3.738444 3.484894 17 C 6.259351 3.616193 3.612967 2.746996 3.659818 18 C 2.537978 6.260734 9.980204 4.400952 5.660594 19 C 6.536790 2.333944 2.345295 4.868713 4.524345 20 C 7.405306 4.111162 2.355570 4.136346 4.661052 21 C 5.958758 3.844342 6.111218 4.205504 1.342007 22 C 1.711966 6.009109 10.154423 5.140233 5.872859 23 C 7.497862 3.590255 1.341071 4.994406 5.001141 24 C 3.979085 7.641956 11.141433 5.201269 6.619983 25 C 7.072206 5.396382 6.623929 4.017220 2.090271 26 C 4.702261 8.717120 12.437607 6.550907 7.703126 27 C 4.977248 8.088768 11.096386 4.950388 6.757626 28 C 6.077372 9.996817 13.545229 7.479415 8.732923 29 C 6.294725 9.451944 12.319175 6.119421 7.907865 30 C 6.767010 10.332619 13.496817 7.298369 8.829303 31 C 8.191564 11.724200 14.757911 8.525164 10.069831 32 H 2.767126 2.330291 6.076766 3.305078 4.107619 33 H 3.270246 3.895954 7.443228 2.597010 2.072897 34 H 3.416065 2.314083 6.347149 3.356093 2.059650 35 H 4.385233 4.943752 6.933963 2.538191 5.198796 36 H 4.784497 3.887801 5.443671 3.110908 5.176053 37 H 3.821746 4.585047 7.064805 3.852009 5.940642 38 H 5.207848 4.606869 6.389996 0.977358 2.436844 39 H 6.469658 4.494334 4.497723 2.325243 3.851210 40 H 6.938362 2.570340 2.609920 5.841463 5.229210 41 H 8.360993 5.195092 2.599159 4.755767 5.453665 42 H 5.866358 3.475892 6.139631 4.881688 2.131596 43 H 2.446067 6.819543 11.113696 6.185799 6.699385 44 H 8.005337 6.397225 7.120124 4.610694 3.131567 45 H 4.432915 8.676858 12.666668 7.031636 7.907681 46 H 4.909962 7.485582 10.183972 4.052669 6.152720 47 H 6.775317 10.844856 14.532396 8.508110 9.612518 48 H 7.118628 9.940287 12.447227 6.291074 8.248553 6 7 8 9 10 6 N 0.000000 7 N 5.089783 0.000000 8 N 6.962323 2.254271 0.000000 9 N 7.613658 10.720164 12.707157 0.000000 10 C 3.236122 2.974500 4.501569 10.399957 0.000000 11 C 2.497268 4.452081 5.944638 10.054085 1.562109 12 C 3.588708 2.428991 3.609082 10.455360 1.547260 13 C 4.676356 3.424753 4.416829 11.842308 1.535094 14 C 3.025947 5.383635 7.030081 10.099337 2.553951 15 C 1.299056 4.887192 6.495512 8.873634 2.558865 16 C 5.525427 4.317840 4.703349 12.940540 2.577666 17 C 5.504855 3.703320 4.731737 12.237698 2.548779 18 C 1.377625 5.989786 7.754708 6.865811 4.444792 19 C 6.855861 5.240326 5.256021 14.237174 3.867888 20 C 6.839914 4.732892 5.278783 13.590727 3.844864 21 C 6.058820 2.198945 1.324499 12.298881 3.606747 22 C 2.315191 6.470866 7.940540 7.774516 4.816364 23 C 7.399913 5.388165 5.502548 14.509900 4.332982 24 C 2.454884 6.711322 8.606267 5.395748 5.557906 25 C 6.398743 1.323689 1.353553 11.755404 4.127486 26 C 3.746161 7.843349 9.620014 4.833160 6.829797 27 C 2.830906 6.581836 8.659911 4.833696 5.643424 28 C 4.880750 8.714208 10.557448 3.511202 7.934425 29 C 4.216565 7.593230 9.686777 3.511404 6.934869 30 C 5.074063 8.606754 10.592844 2.591969 7.985367 31 C 6.468613 9.743005 11.734469 1.163411 9.304358 32 H 3.329294 4.966595 6.102442 10.940508 2.143366 33 H 2.969622 2.734579 4.159821 9.483107 2.160987 34 H 4.073822 3.303558 3.919815 11.139378 2.194416 35 H 2.799430 5.293518 7.178721 9.319618 2.834081 36 H 4.064416 5.510557 6.986970 11.066614 2.768379 37 H 3.256799 6.387292 7.988639 10.133986 3.502403 38 H 3.793492 1.917585 4.052118 9.746514 1.934177 39 H 5.279790 3.545459 4.959674 11.539058 2.710647 40 H 7.586656 6.078348 5.814867 15.074849 4.730523 41 H 7.581828 5.306062 5.861899 14.000984 4.714302 42 H 6.412385 3.228129 2.153226 12.904798 4.016949 43 H 3.359316 7.332633 8.684116 7.746324 5.836280 44 H 7.099983 2.103223 2.150471 11.915495 4.961059 45 H 4.111234 8.212513 9.824404 5.633536 7.107002 46 H 2.449648 5.895829 8.055692 5.652301 4.884133 47 H 5.847290 9.635843 11.396568 3.494429 8.904189 48 H 4.844803 7.772682 9.929991 3.495001 7.274374 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530084 0.000000 14 C 1.531156 3.906225 3.070549 0.000000 15 C 1.505915 2.910927 3.876382 2.488147 0.000000 16 C 3.157681 3.105508 1.395984 3.814829 4.491107 17 C 3.574820 3.638272 1.397084 3.634969 4.922862 18 C 3.676253 4.457509 5.915108 4.280826 2.221027 19 C 4.438874 4.407600 2.451923 4.834515 5.829653 20 C 4.749215 4.804647 2.442783 4.687741 6.175915 21 C 4.910039 2.533987 3.634461 6.129082 5.439312 22 C 3.914219 4.585996 6.197343 4.757947 2.438770 23 C 5.074129 5.089100 2.797995 5.178456 6.532462 24 C 4.942932 5.584301 7.054915 5.333693 3.585189 25 C 5.644457 3.479006 4.239411 6.575182 6.147392 26 C 6.174396 6.688623 8.337749 6.626547 4.732203 27 C 5.224118 5.879884 7.088073 5.358353 4.123979 28 C 7.366483 7.826641 9.445929 7.698517 5.979960 29 C 6.587030 7.145109 8.358326 6.633173 5.509675 30 C 7.549177 8.031819 9.460663 7.706541 6.310353 31 C 8.923597 9.356385 10.761277 9.011698 7.720727 32 H 1.094141 2.814850 2.634803 2.149553 2.107356 33 H 2.795896 1.092971 3.466941 4.150206 2.577938 34 H 2.768170 1.089816 2.828858 4.236815 3.133916 35 H 2.167550 4.191158 3.542739 1.090972 2.748349 36 H 2.172170 4.239804 2.696158 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787455 3.751565 39 H 3.767042 3.870679 2.131130 3.654326 4.951820 40 H 5.147833 5.092878 3.427757 5.607722 6.468715 41 H 5.633870 5.711212 3.427796 5.397228 7.034108 42 H 5.103302 2.873507 3.943809 6.408256 5.626389 43 H 4.947948 5.465518 7.199437 5.796886 3.498535 44 H 6.490812 4.462057 5.036966 7.289594 6.982591 45 H 6.362582 6.833638 8.594197 6.948830 4.863916 46 H 4.571325 5.317997 6.258503 4.576844 3.717024 47 H 8.305936 8.710385 10.422269 8.681992 6.876317 48 H 7.049437 7.600370 8.618028 6.949357 6.139881 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648157 6.826298 0.000000 19 C 1.385344 2.783685 8.007252 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782365 4.309040 6.828286 4.544215 4.997708 22 C 6.662791 7.301167 1.373794 8.015703 8.567353 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925630 7.810054 1.470282 9.276383 9.178207 25 C 4.912533 4.341970 7.251146 5.585456 5.076434 26 C 9.126995 9.158032 2.511219 10.493981 10.524762 27 C 8.142687 7.608439 2.482822 9.441257 8.976477 28 C 10.326768 10.156546 3.780605 11.685642 11.535621 29 C 9.464215 8.777884 3.762844 10.745995 10.135748 30 C 10.483992 9.992007 4.273870 11.806151 11.364958 31 C 11.830761 11.211237 5.702409 13.138389 12.574332 32 H 2.737854 3.859112 4.307596 3.969871 4.826647 33 H 4.140044 4.492532 3.632656 5.471896 5.749117 34 H 2.893291 4.121991 4.799249 4.169380 5.116496 35 H 4.550599 3.846173 4.098474 5.568709 4.994152 36 H 3.347439 3.009946 5.347785 4.129440 3.849078 37 H 4.527759 4.636981 4.296850 5.489768 5.580047 38 H 4.022890 2.899623 4.939126 5.077611 4.220349 39 H 3.352806 1.084095 6.620285 3.867723 2.148173 40 H 2.152978 3.867071 8.657560 1.083442 3.411898 41 H 3.843479 2.165798 8.929874 3.401673 1.084156 42 H 3.715676 4.803220 7.103219 4.406083 5.371578 43 H 7.581587 8.340983 2.220599 8.923555 9.593703 44 H 5.798800 4.892122 7.953631 6.368394 5.533181 45 H 9.239601 9.540134 2.745859 10.611006 10.882755 46 H 7.393710 6.663173 2.671017 8.644920 8.016486 47 H 11.250673 11.179911 4.655730 12.619307 12.558662 48 H 9.812856 8.870193 4.630148 11.038701 10.193167 21 22 23 24 25 21 C 0.000000 22 C 6.876652 0.000000 23 C 5.078181 8.854899 0.000000 24 C 7.824622 2.538564 9.812301 0.000000 25 C 2.091044 7.662735 5.632864 7.947995 0.000000 26 C 8.829360 3.025447 11.106016 1.403795 9.023711 27 C 8.036963 3.778161 9.784899 1.403225 7.812320 28 C 9.876193 4.409442 12.213775 2.425971 9.857502 29 C 9.171767 4.960038 11.020414 2.426864 8.756843 30 C 10.036737 5.219096 12.180715 2.803780 9.740330 31 C 11.265947 6.624002 13.452546 4.232337 10.820591 32 H 4.950254 4.211220 4.844613 5.688424 6.038150 33 H 3.198082 3.824756 6.131997 4.665111 3.871316 34 H 2.646750 4.615209 5.107986 6.066505 4.137748 35 H 6.410844 4.871570 5.727238 4.901592 6.527970 36 H 6.153627 5.781597 4.315867 6.398560 6.582420 37 H 7.009736 4.634227 5.932765 5.355323 7.593267 38 H 3.677089 5.671027 5.124261 5.635906 3.138829 39 H 4.687612 7.285935 3.372894 7.435123 4.276385 40 H 5.058646 8.515412 2.162745 9.990329 6.336676 41 H 5.779237 9.439996 2.145544 9.850808 5.539161 42 H 1.081145 6.945184 5.176060 8.214242 3.150664 43 H 7.614907 1.080595 9.826307 2.948789 8.471255 44 H 3.136799 8.480327 6.223304 8.509508 1.081494 45 H 8.945753 2.727638 11.342256 2.165852 9.366053 46 H 7.472930 4.044679 8.889773 2.147375 7.148184 47 H 10.704983 5.068019 13.198546 3.408812 10.744974 48 H 9.528175 5.902219 11.180909 3.410001 8.893887 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141343 8.078520 7.520929 8.394568 33 H 5.708444 5.023840 6.822083 6.258423 7.064902 34 H 7.066120 6.560797 8.293995 7.866663 8.653678 35 H 6.255873 4.668955 7.193456 5.858905 7.028319 36 H 7.707190 6.350266 8.764373 7.592812 8.719443 37 H 6.542136 5.514529 7.633476 6.769498 7.737421 38 H 6.934629 5.331895 7.797818 6.407285 7.572462 39 H 8.812569 7.055152 9.703358 8.132277 9.405408 40 H 11.149427 10.262840 12.389806 11.595020 12.599717 41 H 11.223663 9.517525 12.161541 10.599242 11.882332 42 H 9.151781 8.584053 10.278362 9.774544 10.567645 43 H 2.916964 4.325222 4.253995 5.325393 5.300530 44 H 9.582590 8.226208 10.304288 9.050359 10.063812 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872975 2.146667 3.397595 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384856 3.251646 0.000000 34 H 10.017005 2.606215 1.778850 0.000000 35 H 8.269218 3.059450 4.266827 4.749619 0.000000 36 H 9.998123 2.496746 4.716835 4.526853 1.776020 37 H 9.044952 2.473781 4.854943 4.877591 1.774119 38 H 8.742543 4.034329 2.601247 3.460971 3.493050 39 H 10.556005 4.319704 4.530220 4.581097 3.546424 40 H 13.958630 4.494196 6.149632 4.650788 6.437649 41 H 13.028860 5.806663 6.602040 6.115928 5.556285 42 H 11.842650 4.914947 3.580114 2.546623 6.846557 43 H 6.634817 5.143027 4.667058 5.398031 5.927133 44 H 11.047588 6.969085 4.766396 5.189973 7.122488 45 H 4.580812 6.844865 5.865817 7.050637 6.737503 46 H 4.596481 5.573975 4.588318 6.089869 3.781692 47 H 2.676233 8.956402 7.684944 9.113111 8.222562 48 H 2.676185 8.049022 6.780481 8.413894 6.059015 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990478 4.822313 0.000000 39 H 3.172070 4.712612 2.411790 0.000000 40 H 4.930468 6.132236 6.056360 4.951074 0.000000 41 H 4.521867 6.288924 4.768182 2.498499 4.300606 42 H 6.420129 7.187038 4.508409 5.357720 4.702280 43 H 6.815464 5.592507 6.667478 8.347228 9.355086 44 H 7.266486 8.339003 3.662843 4.660627 7.154875 45 H 8.032713 6.783882 7.431847 9.306682 11.177756 46 H 5.499898 4.866814 4.470499 6.054695 9.518201 47 H 9.758763 8.563480 8.810084 10.753451 13.285546 48 H 7.825599 7.159706 6.524846 8.119487 11.945130 41 42 43 44 45 41 H 0.000000 42 H 6.242872 0.000000 43 H 10.485522 7.610375 0.000000 44 H 5.806681 4.167879 9.291115 0.000000 45 H 11.654227 9.146069 2.249344 10.006613 0.000000 46 H 8.509563 8.080358 4.798978 7.538934 4.298494 47 H 13.206987 11.060125 4.700280 11.197242 2.451451 48 H 10.551855 10.217445 6.348167 9.072838 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478871 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741431 0.0622861 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2515726306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2315 1854. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000398 -0.000003137 -0.000002117 2 9 0.000000285 -0.000002304 -0.000000790 3 9 -0.000000170 0.000001427 -0.000000229 4 8 -0.000000195 0.000001462 0.000000579 5 7 0.000000093 -0.000001014 0.000002888 6 7 0.000000145 -0.000000223 -0.000001310 7 7 -0.000000233 0.000000336 0.000003815 8 7 -0.000000096 -0.000001014 0.000005226 9 7 -0.000000264 0.000002422 -0.000000017 10 6 -0.000000010 0.000000075 0.000000115 11 6 0.000000069 -0.000000367 -0.000001682 12 6 0.000000090 -0.000001298 0.000001332 13 6 -0.000000054 0.000000434 -0.000000081 14 6 -0.000000020 0.000001062 -0.000002876 15 6 0.000000225 -0.000001096 -0.000001623 16 6 0.000000075 -0.000000794 -0.000000352 17 6 -0.000000236 0.000001991 0.000000340 18 6 0.000000099 -0.000001211 -0.000001518 19 6 0.000000122 -0.000000467 -0.000000463 20 6 -0.000000316 0.000002349 0.000000266 21 6 0.000000118 -0.000001948 0.000003822 22 6 0.000000466 -0.000002818 -0.000001850 23 6 -0.000000112 0.000001135 -0.000000219 24 6 0.000000109 -0.000000454 -0.000001115 25 6 -0.000000190 0.000000230 0.000005120 26 6 0.000000226 -0.000001370 -0.000001256 27 6 -0.000000121 0.000001236 -0.000000798 28 6 0.000000094 -0.000000655 -0.000000920 29 6 -0.000000237 0.000001955 -0.000000434 30 6 -0.000000056 0.000001061 -0.000000608 31 6 -0.000000259 0.000001775 -0.000000217 32 1 0.000000242 -0.000001337 -0.000002135 33 1 0.000000118 -0.000001500 0.000001432 34 1 0.000000268 -0.000002503 0.000000879 35 1 -0.000000153 0.000002077 -0.000002441 36 1 -0.000000079 0.000001584 -0.000002905 37 1 0.000000056 0.000000730 -0.000004096 38 1 -0.000000258 0.000001542 0.000001801 39 1 -0.000000364 0.000002946 0.000000648 40 1 0.000000191 -0.000001440 -0.000000832 41 1 -0.000000443 0.000003579 0.000000520 42 1 0.000000224 -0.000003016 0.000003452 43 1 0.000000520 -0.000003817 -0.000002005 44 1 -0.000000367 0.000001198 0.000006069 45 1 0.000000384 -0.000002656 -0.000001596 46 1 -0.000000194 0.000001928 -0.000000635 47 1 0.000000201 -0.000001359 -0.000001056 48 1 -0.000000390 0.000003263 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006069 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000017 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 45 DE= 9.09D-12 DEPred=-8.57D-12 R=-1.06D+00 Trust test=-1.06D+00 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 ITU= 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00047 0.00200 0.00316 0.00358 0.00512 Eigenvalues --- 0.00534 0.00986 0.01271 0.01358 0.01485 Eigenvalues --- 0.01772 0.01797 0.01877 0.02000 0.02061 Eigenvalues --- 0.02119 0.02131 0.02145 0.02160 0.02169 Eigenvalues --- 0.02175 0.02187 0.02202 0.02211 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02281 0.02398 Eigenvalues --- 0.02459 0.02505 0.02928 0.03807 0.04097 Eigenvalues --- 0.04714 0.04899 0.05098 0.05448 0.05559 Eigenvalues --- 0.05595 0.05680 0.05779 0.05879 0.06508 Eigenvalues --- 0.06755 0.07893 0.08901 0.09279 0.12390 Eigenvalues --- 0.13764 0.15028 0.15290 0.15907 0.15972 Eigenvalues --- 0.15997 0.16002 0.16005 0.16006 0.16010 Eigenvalues --- 0.16057 0.16098 0.16245 0.16518 0.17075 Eigenvalues --- 0.17800 0.18496 0.19575 0.20737 0.21947 Eigenvalues --- 0.22489 0.22582 0.23241 0.23523 0.23975 Eigenvalues --- 0.24041 0.24346 0.24618 0.24700 0.24970 Eigenvalues --- 0.25050 0.25594 0.25853 0.26270 0.26449 Eigenvalues --- 0.27415 0.28303 0.29237 0.30388 0.31703 Eigenvalues --- 0.31914 0.32866 0.33424 0.34363 0.34444 Eigenvalues --- 0.34515 0.34546 0.34597 0.34831 0.35187 Eigenvalues --- 0.35379 0.35400 0.35454 0.35477 0.35500 Eigenvalues --- 0.35548 0.35616 0.35863 0.35972 0.36363 Eigenvalues --- 0.38184 0.40893 0.41099 0.41740 0.42217 Eigenvalues --- 0.42841 0.43320 0.44581 0.45377 0.45776 Eigenvalues --- 0.46410 0.46990 0.47104 0.47535 0.47602 Eigenvalues --- 0.47765 0.48397 0.49905 0.51379 0.52030 Eigenvalues --- 0.53267 0.54192 0.55344 0.56637 0.61008 Eigenvalues --- 0.63496 0.65384 1.25566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-5.27724961D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67422 0.32578 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 -0.00000 0.00000 0.00000 2.19853 R16 2.95196 0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 -0.00000 0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 -0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 -0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 0.00000 -0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 -0.00000 -0.00000 -0.00000 1.85446 A18 1.92019 -0.00000 -0.00000 -0.00000 -0.00000 1.92019 A19 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 -0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 -0.00000 0.00000 0.00000 0.00000 1.90526 A27 2.14809 0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 0.00000 -0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 0.00000 -0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 -0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 -0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 0.00000 -0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14048 0.00000 -0.00000 0.00000 -0.00000 3.14048 D5 -2.80481 -0.00000 -0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72556 0.00000 -0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03299 0.00000 0.00000 0.00000 0.00000 0.03299 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13712 0.00000 0.00000 0.00000 0.00000 -3.13712 D24 0.00594 0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00000 0.00000 -0.92454 D31 1.24659 0.00000 0.00000 0.00000 0.00000 1.24660 D32 -2.98885 0.00000 0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 0.00000 0.00000 -2.99464 D34 -0.82351 0.00000 0.00000 0.00000 0.00000 -0.82350 D35 1.22423 0.00000 0.00000 0.00000 0.00000 1.22423 D36 1.17166 -0.00000 0.00000 0.00000 0.00000 1.17167 D37 -2.94039 -0.00000 0.00000 0.00000 0.00000 -2.94039 D38 -0.89265 -0.00000 0.00000 0.00000 0.00000 -0.89265 D39 1.15748 -0.00000 -0.00000 -0.00000 -0.00000 1.15748 D40 -0.92715 0.00000 -0.00000 -0.00000 -0.00000 -0.92715 D41 -3.02719 0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D51 -2.01310 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 -0.00000 0.00000 0.00000 0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 0.00000 0.00000 0.00000 0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 -0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92717 0.00000 0.00000 0.00000 0.00001 1.92717 D64 -1.24576 0.00000 0.00000 0.00000 0.00001 -1.24576 D65 -2.17268 0.00000 0.00000 0.00000 0.00001 -2.17267 D66 0.93758 0.00000 0.00000 0.00000 0.00001 0.93758 D67 -0.11053 0.00000 0.00000 0.00000 0.00001 -0.11053 D68 2.99972 0.00000 0.00000 0.00000 0.00001 2.99973 D69 -0.00123 0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 -0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 -0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13866 0.00000 0.00000 -0.00000 0.00000 3.13866 D87 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12057 0.00000 0.00000 -0.00000 0.00000 -3.12057 D90 0.02134 0.00000 0.00000 -0.00000 0.00000 0.02134 D91 0.01990 0.00000 0.00001 -0.00000 0.00000 0.01990 D92 -3.12137 0.00000 0.00001 -0.00000 0.00000 -3.12137 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 -0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 0.00198 0.00000 0.00000 -0.00000 0.00000 0.00198 D103 0.00026 -0.00000 0.00000 -0.00000 0.00000 0.00026 D104 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D105 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13989 0.00000 -0.00000 0.00000 -0.00000 3.13989 D112 -0.00100 0.00000 -0.00000 0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14104 -0.00000 -0.00000 0.00000 -0.00000 3.14104 D120 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.923433D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713778 2.562421 2 9 0 -3.569249 -1.143974 1.731343 3 9 0 -7.010171 -1.112391 -1.439007 4 8 0 -0.873669 0.291283 -1.258011 5 7 0 -2.131475 2.040653 0.731709 6 7 0 1.550474 -1.017444 0.229465 7 7 0 -1.824205 2.743510 -0.380942 8 7 0 -3.485750 3.761317 0.752671 9 7 0 8.661948 0.927521 -1.671013 10 6 0 -1.561458 -0.209434 -0.138600 11 6 0 -0.886584 -1.561868 0.255928 12 6 0 -1.438705 0.801548 1.026243 13 6 0 -3.038262 -0.457411 -0.476344 14 6 0 -0.805188 -2.513031 -0.941195 15 6 0 0.478584 -1.382892 0.865899 16 6 0 -3.968997 -0.908067 0.461425 17 6 0 -3.519366 -0.241656 -1.770111 18 6 0 2.652346 -0.968151 1.054873 19 6 0 -5.304111 -1.135615 0.170101 20 6 0 -4.850930 -0.455901 -2.113848 21 6 0 -3.122971 2.659221 1.391475 22 6 0 2.404349 -1.315406 2.360715 23 6 0 -5.722298 -0.899860 -1.131299 24 6 0 3.949168 -0.565485 0.491100 25 6 0 -2.666656 3.762967 -0.324913 26 6 0 5.113447 -0.519632 1.274038 27 6 0 4.035005 -0.215480 -0.865060 28 6 0 6.325585 -0.136933 0.724166 29 6 0 5.242191 0.168835 -1.426851 30 6 0 6.397481 0.210519 -0.633515 31 6 0 7.645529 0.605685 -1.205354 32 1 0 -1.526740 -2.011921 1.020648 33 1 0 -0.380801 1.026752 1.183429 34 1 0 -1.859966 0.400821 1.948011 35 1 0 -0.152247 -2.099643 -1.711258 36 1 0 -1.796755 -2.677382 -1.370585 37 1 0 -0.403611 -3.479045 -0.624259 38 1 0 -1.072809 1.246474 -1.314438 39 1 0 -2.815690 0.097158 -2.521982 40 1 0 -5.988982 -1.484029 0.933911 41 1 0 -5.210750 -0.284912 -3.122157 42 1 0 -3.536300 2.282136 2.316591 43 1 0 3.087457 -1.360514 3.196786 44 1 0 -2.681051 4.529544 -1.087659 45 1 0 5.079849 -0.785831 2.325200 46 1 0 3.137105 -0.249255 -1.471493 47 1 0 7.218653 -0.105654 1.339051 48 1 0 5.296531 0.437468 -2.476526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610598 4.273448 6.297597 0.000000 5 N 5.075394 3.634324 6.201239 2.932807 0.000000 6 N 2.562361 5.336966 8.722239 3.130786 4.812583 7 N 5.930076 4.755992 6.548413 2.772398 1.351449 8 N 7.155932 5.002665 6.401408 4.786121 2.189792 9 N 9.352613 12.863487 15.806023 9.565738 11.113510 10 C 3.861217 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369706 2.392979 3.841130 12 C 3.672102 2.970091 6.386067 2.407791 1.449849 13 C 5.017562 2.372172 4.139056 2.420126 2.919242 14 C 3.916357 4.081276 6.380550 2.822985 5.029283 15 C 1.749924 4.146206 7.840103 3.023648 4.307096 16 C 5.229512 1.352089 3.591953 3.738444 3.484895 17 C 6.259352 3.616193 3.612967 2.746996 3.659820 18 C 2.537978 6.260732 9.980204 4.400953 5.660590 19 C 6.536789 2.333944 2.345295 4.868713 4.524345 20 C 7.405307 4.111162 2.355570 4.136345 4.661053 21 C 5.958763 3.844342 6.111220 4.205504 1.342007 22 C 1.711966 6.009107 10.154422 5.140236 5.872860 23 C 7.497862 3.590255 1.341071 4.994406 5.001142 24 C 3.979085 7.641953 11.141433 5.201268 6.619975 25 C 7.072213 5.396381 6.623929 4.017221 2.090271 26 C 4.702261 8.717117 12.437607 6.550908 7.703120 27 C 4.977248 8.088763 11.096385 4.950383 6.757609 28 C 6.077373 9.996813 13.545228 7.479415 8.732914 29 C 6.294724 9.451938 12.319175 6.119415 7.907846 30 C 6.767010 10.332614 13.496816 7.298366 8.829288 31 C 8.191563 11.724194 14.757910 8.525159 10.069813 32 H 2.767125 2.330292 6.076764 3.305078 4.107620 33 H 3.270254 3.895954 7.443228 2.597010 2.072897 34 H 3.416069 2.314083 6.347150 3.356093 2.059650 35 H 4.385230 4.943755 6.933968 2.538190 5.198796 36 H 4.784495 3.887806 5.443674 3.110906 5.176053 37 H 3.821741 4.585050 7.064807 3.852009 5.940642 38 H 5.207855 4.606869 6.389994 0.977358 2.436845 39 H 6.469660 4.494334 4.497723 2.325243 3.851211 40 H 6.938361 2.570340 2.609920 5.841463 5.229210 41 H 8.360993 5.195092 2.599159 4.755767 5.453666 42 H 5.866363 3.475893 6.139635 4.881689 2.131596 43 H 2.446067 6.819541 11.113695 6.185804 6.699387 44 H 8.005344 6.397224 7.120123 4.610694 3.131567 45 H 4.432915 8.676856 12.666668 7.031639 7.907681 46 H 4.909962 7.485577 10.183971 4.052661 6.152699 47 H 6.775317 10.844852 14.532396 8.508111 9.612512 48 H 7.118628 9.940281 12.447226 6.291066 8.248530 6 7 8 9 10 6 N 0.000000 7 N 5.089778 0.000000 8 N 6.962317 2.254271 0.000000 9 N 7.613657 10.720145 12.707133 0.000000 10 C 3.236119 2.974499 4.501570 10.399951 0.000000 11 C 2.497268 4.452081 5.944638 10.054085 1.562109 12 C 3.588701 2.428991 3.609082 10.455346 1.547260 13 C 4.676355 3.424753 4.416831 11.842304 1.535094 14 C 3.025949 5.383634 7.030082 10.099342 2.553951 15 C 1.299056 4.887193 6.495511 8.873634 2.558866 16 C 5.525425 4.317839 4.703350 12.940535 2.577666 17 C 5.504855 3.703320 4.731739 12.237696 2.548779 18 C 1.377625 5.989784 7.754703 6.865811 4.444791 19 C 6.855860 5.240325 5.256022 14.237171 3.867889 20 C 6.839914 4.732891 5.278785 13.590726 3.844864 21 C 6.058813 2.198944 1.324499 12.298859 3.606748 22 C 2.315191 6.470870 7.940541 7.774516 4.816365 23 C 7.399913 5.388164 5.502550 14.509898 4.332982 24 C 2.454884 6.711315 8.606256 5.395748 5.557903 25 C 6.398738 1.323689 1.353553 11.755382 4.127486 26 C 3.746161 7.843345 9.620007 4.833160 6.829796 27 C 2.830906 6.581819 8.659892 4.833696 5.643419 28 C 4.880750 8.714201 10.557436 3.511202 7.934422 29 C 4.216565 7.593210 9.686754 3.511404 6.934862 30 C 5.074063 8.606740 10.592825 2.591969 7.985362 31 C 6.468613 9.742988 11.734447 1.163411 9.304353 32 H 3.329294 4.966595 6.102443 10.940509 2.143366 33 H 2.969614 2.734580 4.159820 9.483090 2.160987 34 H 4.073816 3.303558 3.919815 11.139364 2.194416 35 H 2.799432 5.293517 7.178722 9.319623 2.834082 36 H 4.064418 5.510555 6.986971 11.066618 2.768378 37 H 3.256804 6.387291 7.988640 10.133997 3.502403 38 H 3.793491 1.917585 4.052119 9.746505 1.934177 39 H 5.279790 3.545459 4.959677 11.539057 2.710647 40 H 7.586655 6.078347 5.814867 15.074845 4.730523 41 H 7.581828 5.306062 5.861902 14.000985 4.714302 42 H 6.412378 3.228129 2.153226 12.904775 4.016950 43 H 3.359316 7.332638 8.684118 7.746324 5.836282 44 H 7.099978 2.103223 2.150471 11.915473 4.961059 45 H 4.111234 8.212516 9.824403 5.633536 7.107004 46 H 2.449647 5.895807 8.055669 5.652301 4.884125 47 H 5.847290 9.635839 11.396559 3.494429 8.904188 48 H 4.844802 7.772657 9.929962 3.495001 7.274366 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070550 0.000000 15 C 1.505916 2.910926 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814831 4.491106 17 C 3.574820 3.638272 1.397084 3.634970 4.922863 18 C 3.676253 4.457505 5.915107 4.280828 2.221027 19 C 4.438874 4.407601 2.451923 4.834518 5.829652 20 C 4.749215 4.804647 2.442783 4.687743 6.175916 21 C 4.910039 2.533987 3.634463 6.129083 5.439311 22 C 3.914219 4.585997 6.197344 4.757946 2.438770 23 C 5.074129 5.089101 2.797995 5.178458 6.532462 24 C 4.942933 5.584293 7.054913 5.333696 3.585189 25 C 5.644457 3.479006 4.239411 6.575182 6.147392 26 C 6.174397 6.688618 8.337749 6.626548 4.732203 27 C 5.224118 5.879870 7.088069 5.358359 4.123979 28 C 7.366483 7.826634 9.445928 7.698519 5.979960 29 C 6.587030 7.145095 8.358322 6.633179 5.509674 30 C 7.549177 8.031808 9.460659 7.706546 6.310352 31 C 8.923597 9.356372 10.761273 9.011703 7.720727 32 H 1.094141 2.814851 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150205 2.577937 34 H 2.768170 1.089816 2.828858 4.236815 3.133914 35 H 2.167550 4.191157 3.542742 1.090972 2.748348 36 H 2.172170 4.239804 2.696159 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732879 3.787454 3.751567 39 H 3.767041 3.870679 2.131130 3.654325 4.951821 40 H 5.147833 5.092879 3.427757 5.607726 6.468715 41 H 5.633870 5.711212 3.427796 5.397229 7.034108 42 H 5.103302 2.873507 3.943811 6.408258 5.626387 43 H 4.947948 5.465520 7.199438 5.796884 3.498535 44 H 6.490812 4.462057 5.036965 7.289593 6.982591 45 H 6.362582 6.833638 8.594198 6.948829 4.863916 46 H 4.571325 5.317980 6.258498 4.576852 3.717024 47 H 8.305936 8.710379 10.422269 8.681994 6.876317 48 H 7.049437 7.600353 8.618022 6.949365 6.139881 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648155 6.826299 0.000000 19 C 1.385344 2.783685 8.007251 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782367 4.309042 6.828280 4.544216 4.997711 22 C 6.662790 7.301168 1.373794 8.015701 8.567353 23 C 2.368734 2.386258 8.655557 1.387120 1.386284 24 C 7.925628 7.810053 1.470282 9.276382 9.178207 25 C 4.912532 4.341971 7.251142 5.585455 5.076434 26 C 9.126993 9.158033 2.511219 10.493980 10.524763 27 C 8.142683 7.608437 2.482822 9.441255 8.976476 28 C 10.326766 10.156546 3.780605 11.685640 11.535621 29 C 9.464211 8.777882 3.762844 10.745992 10.135747 30 C 10.483988 9.992005 4.273870 11.806148 11.364958 31 C 11.830757 11.211236 5.702409 13.138385 12.574332 32 H 2.737853 3.859110 4.307596 3.969870 4.826645 33 H 4.140044 4.492532 3.632650 5.471896 5.749117 34 H 2.893292 4.121992 4.799243 4.169380 5.116497 35 H 4.550603 3.846176 4.098475 5.568713 4.994156 36 H 3.347443 3.009945 5.347786 4.129444 3.849079 37 H 4.527760 4.636981 4.296853 5.489770 5.580047 38 H 4.022890 2.899622 4.939127 5.077610 4.220348 39 H 3.352806 1.084095 6.620286 3.867723 2.148173 40 H 2.152978 3.867071 8.657558 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715678 4.803223 7.103213 4.406086 5.371582 43 H 7.581586 8.340984 2.220599 8.923554 9.593704 44 H 5.798799 4.892122 7.953629 6.368393 5.533181 45 H 9.239601 9.540136 2.745860 10.611005 10.882756 46 H 7.393706 6.663170 2.671017 8.644917 8.016485 47 H 11.250671 11.179912 4.655730 12.619306 12.558663 48 H 9.812851 8.870190 4.630148 11.038698 10.193165 21 22 23 24 25 21 C 0.000000 22 C 6.876652 0.000000 23 C 5.078183 8.854899 0.000000 24 C 7.824612 2.538564 9.812300 0.000000 25 C 2.091044 7.662738 5.632864 7.947987 0.000000 26 C 8.829352 3.025448 11.106015 1.403795 9.023707 27 C 8.036944 3.778161 9.784897 1.403225 7.812301 28 C 9.876182 4.409442 12.213774 2.425971 9.857493 29 C 9.171746 4.960038 11.020412 2.426864 8.756821 30 C 10.036719 5.219096 12.180714 2.803780 9.740313 31 C 11.265927 6.624002 13.452544 4.232337 10.820571 32 H 4.950255 4.211220 4.844611 5.688424 6.038151 33 H 3.198082 3.824757 6.131997 4.665101 3.871317 34 H 2.646750 4.615208 5.107986 6.066496 4.137748 35 H 6.410845 4.871568 5.727242 4.901594 6.527970 36 H 6.153629 5.781596 4.315870 6.398563 6.582419 37 H 7.009736 4.634226 5.932766 5.355329 7.593267 38 H 3.677089 5.671032 5.124260 5.635904 3.138829 39 H 4.687615 7.285937 3.372894 7.435123 4.276386 40 H 5.058647 8.515410 2.162745 9.990327 6.336676 41 H 5.779240 9.439997 2.145544 9.850809 5.539162 42 H 1.081145 6.945182 5.176063 8.214231 3.150664 43 H 7.614908 1.080595 9.826306 2.948789 8.471259 44 H 3.136799 8.480330 6.223304 8.509500 1.081494 45 H 8.945752 2.727639 11.342256 2.165853 9.366056 46 H 7.472908 4.044679 8.889772 2.147375 7.148161 47 H 10.704973 5.068019 13.198545 3.408812 10.744967 48 H 9.528149 5.902219 11.180907 3.410001 8.893859 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141344 8.078520 7.520929 8.394569 33 H 5.708439 5.023822 6.822074 6.258405 7.064888 34 H 7.066113 6.560784 8.293987 7.866648 8.653666 35 H 6.255874 4.668961 7.193457 5.858911 7.028323 36 H 7.707191 6.350270 8.764375 7.592817 8.719447 37 H 6.542139 5.514540 7.633482 6.769510 7.737431 38 H 6.934630 5.331886 7.797817 6.407274 7.572456 39 H 8.812571 7.055151 9.703359 8.132275 9.405407 40 H 11.149425 10.262837 12.389803 11.595017 12.599714 41 H 11.223665 9.517525 12.161543 10.599242 11.882333 42 H 9.151772 8.584034 10.278350 9.774523 10.567626 43 H 2.916964 4.325222 4.253995 5.325393 5.300530 44 H 9.582587 8.226190 10.304280 9.050337 10.063795 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872975 2.146667 3.397595 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384841 3.251647 0.000000 34 H 10.016991 2.606216 1.778850 0.000000 35 H 8.269223 3.059450 4.266825 4.749618 0.000000 36 H 9.998127 2.496746 4.716834 4.526854 1.776020 37 H 9.044962 2.473781 4.854942 4.877592 1.774120 38 H 8.742535 4.034329 2.601248 3.460971 3.493050 39 H 10.556003 4.319702 4.530220 4.581098 3.546426 40 H 13.958626 4.494196 6.149632 4.650788 6.437653 41 H 13.028860 5.806662 6.602040 6.115929 5.556288 42 H 11.842629 4.914949 3.580114 2.546624 6.846559 43 H 6.634817 5.143026 4.667062 5.398030 5.927131 44 H 11.047568 6.969085 4.766396 5.189973 7.122488 45 H 4.580812 6.844865 5.865817 7.050635 6.737502 46 H 4.596481 5.573976 4.588296 6.089854 3.781700 47 H 2.676233 8.956402 7.684938 9.113104 8.222563 48 H 2.676185 8.049023 6.780459 8.413877 6.059022 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990475 4.822312 0.000000 39 H 3.172067 4.712611 2.411789 0.000000 40 H 4.930473 6.132239 6.056359 4.951074 0.000000 41 H 4.521867 6.288924 4.768181 2.498500 4.300606 42 H 6.420133 7.187040 4.508410 5.357723 4.702282 43 H 6.815463 5.592505 6.667483 8.347230 9.355084 44 H 7.266485 8.339002 3.662843 4.660628 7.154874 45 H 8.032713 6.783882 7.431852 9.306685 11.177755 46 H 5.499905 4.866828 4.470486 6.054692 9.518198 47 H 9.758764 8.563484 8.810084 10.753453 13.285544 48 H 7.825606 7.159720 6.524832 8.119484 11.945127 41 42 43 44 45 41 H 0.000000 42 H 6.242877 0.000000 43 H 10.485523 7.610374 0.000000 44 H 5.806681 4.167878 9.291121 0.000000 45 H 11.654229 9.146065 2.249344 10.006617 0.000000 46 H 8.509562 8.080337 4.798978 7.538911 4.298494 47 H 13.206989 11.060114 4.700280 11.197237 2.451451 48 H 10.551855 10.217420 6.348167 9.072808 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478871 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741430 0.0622861 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2517372799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2487 1012. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2807. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000366 -0.000003182 -0.000001948 2 9 0.000000302 -0.000002312 -0.000000785 3 9 -0.000000162 0.000001427 -0.000000233 4 8 -0.000000219 0.000001525 0.000000620 5 7 0.000000135 -0.000000868 0.000002600 6 7 0.000000188 -0.000000267 -0.000001208 7 7 -0.000000360 0.000000333 0.000004044 8 7 -0.000000258 -0.000000858 0.000005222 9 7 -0.000000198 0.000002429 -0.000000044 10 6 0.000000003 0.000000135 0.000000070 11 6 0.000000074 -0.000000402 -0.000001684 12 6 0.000000042 -0.000001225 0.000001334 13 6 -0.000000033 0.000000408 0.000000003 14 6 -0.000000027 0.000001088 -0.000002859 15 6 0.000000349 -0.000000991 -0.000001792 16 6 0.000000115 -0.000000780 -0.000000378 17 6 -0.000000280 0.000002002 0.000000297 18 6 0.000000048 -0.000001187 -0.000001666 19 6 0.000000046 -0.000000475 -0.000000539 20 6 -0.000000295 0.000002350 0.000000283 21 6 0.000000224 -0.000002175 0.000003946 22 6 0.000000475 -0.000002771 -0.000001924 23 6 -0.000000087 0.000001119 -0.000000172 24 6 0.000000056 -0.000000470 -0.000001111 25 6 0.000000060 0.000000064 0.000004964 26 6 0.000000162 -0.000001356 -0.000001289 27 6 -0.000000117 0.000001200 -0.000000684 28 6 0.000000128 -0.000000605 -0.000001054 29 6 -0.000000156 0.000001953 -0.000000397 30 6 0.000000025 0.000001071 -0.000000618 31 6 -0.000000472 0.000001715 -0.000000129 32 1 0.000000214 -0.000001362 -0.000002114 33 1 0.000000113 -0.000001523 0.000001433 34 1 0.000000266 -0.000002527 0.000000893 35 1 -0.000000153 0.000002078 -0.000002439 36 1 -0.000000092 0.000001578 -0.000002912 37 1 0.000000066 0.000000723 -0.000004094 38 1 -0.000000227 0.000001507 0.000001800 39 1 -0.000000376 0.000002951 0.000000653 40 1 0.000000205 -0.000001442 -0.000000833 41 1 -0.000000434 0.000003580 0.000000538 42 1 0.000000177 -0.000003029 0.000003493 43 1 0.000000523 -0.000003817 -0.000001975 44 1 -0.000000393 0.000001233 0.000006077 45 1 0.000000372 -0.000002649 -0.000001584 46 1 -0.000000189 0.000001919 -0.000000638 47 1 0.000000184 -0.000001351 -0.000001058 48 1 -0.000000389 0.000003237 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001643 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 0.000000044 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 46 DE= -4.05D-11 DEPred=-1.92D-12 R= 2.10D+01 Trust test= 2.10D+01 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00038 0.00196 0.00328 0.00367 0.00512 Eigenvalues --- 0.00536 0.00986 0.01280 0.01358 0.01486 Eigenvalues --- 0.01783 0.01797 0.01875 0.01999 0.02061 Eigenvalues --- 0.02118 0.02131 0.02145 0.02160 0.02169 Eigenvalues --- 0.02175 0.02187 0.02202 0.02212 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02281 0.02392 Eigenvalues --- 0.02458 0.02505 0.02930 0.03805 0.04132 Eigenvalues --- 0.04718 0.04906 0.05109 0.05458 0.05567 Eigenvalues --- 0.05595 0.05681 0.05789 0.05883 0.06516 Eigenvalues --- 0.06758 0.07901 0.08905 0.09279 0.12401 Eigenvalues --- 0.13754 0.15028 0.15277 0.15912 0.15971 Eigenvalues --- 0.15997 0.16002 0.16005 0.16006 0.16011 Eigenvalues --- 0.16057 0.16103 0.16250 0.16516 0.17084 Eigenvalues --- 0.17831 0.18515 0.19598 0.20715 0.21942 Eigenvalues --- 0.22486 0.22581 0.23229 0.23531 0.23971 Eigenvalues --- 0.24025 0.24346 0.24622 0.24697 0.24971 Eigenvalues --- 0.25052 0.25601 0.25853 0.26267 0.26463 Eigenvalues --- 0.27417 0.28309 0.29238 0.30413 0.31698 Eigenvalues --- 0.31917 0.32868 0.33431 0.34362 0.34444 Eigenvalues --- 0.34515 0.34547 0.34602 0.34831 0.35186 Eigenvalues --- 0.35379 0.35400 0.35454 0.35477 0.35500 Eigenvalues --- 0.35550 0.35617 0.35863 0.35973 0.36370 Eigenvalues --- 0.38190 0.40880 0.41118 0.41756 0.42219 Eigenvalues --- 0.42842 0.43316 0.44594 0.45392 0.45776 Eigenvalues --- 0.46408 0.46987 0.47109 0.47534 0.47606 Eigenvalues --- 0.47761 0.48398 0.49945 0.51376 0.52051 Eigenvalues --- 0.53262 0.54268 0.55353 0.56643 0.61018 Eigenvalues --- 0.63465 0.65373 1.25555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.89577319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45403 0.54597 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 -0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 -0.00000 0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 -0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 0.00000 -0.00000 0.00000 0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 -0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 -0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 0.00000 1.90486 A11 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 -0.00000 0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92019 -0.00000 0.00000 -0.00000 -0.00000 1.92019 A19 1.89867 -0.00000 -0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 -0.00000 0.00000 -0.00000 1.89190 A23 1.87693 0.00000 -0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 -0.00000 -0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 -0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89931 0.00000 -0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 -0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 0.00000 -0.00000 0.00000 -0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09188 0.00000 -0.00000 0.00000 -0.00000 2.09188 A45 1.99993 0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 -0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 -0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 0.00000 -0.00000 0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12541 0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 -0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 -0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 -0.00000 0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14048 0.00000 0.00000 -0.00000 0.00000 3.14048 D5 -2.80482 -0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72556 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 -0.00000 -0.00000 -3.11946 D13 2.12778 -0.00000 -0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 -0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 -0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 -0.00000 0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12058 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13712 -0.00000 -0.00000 -0.00000 -0.00000 -3.13712 D24 0.00594 -0.00000 0.00000 -0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92454 -0.00000 -0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 -0.00000 -0.00000 -0.00000 1.24659 D32 -2.98885 -0.00000 -0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99464 -0.00000 -0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 -0.00000 -0.00000 -0.00000 -0.82351 D35 1.22423 -0.00000 -0.00000 -0.00000 -0.00000 1.22423 D36 1.17167 -0.00000 -0.00000 -0.00000 -0.00000 1.17166 D37 -2.94039 -0.00000 -0.00000 -0.00000 -0.00000 -2.94039 D38 -0.89265 -0.00000 -0.00000 -0.00000 -0.00000 -0.89265 D39 1.15748 -0.00000 0.00000 -0.00000 -0.00000 1.15748 D40 -0.92715 -0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 -0.00000 -0.00000 -2.01310 D52 -0.98933 -0.00000 -0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 -0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 -0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06325 0.00000 -0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 0.00000 -0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 0.00000 -0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.92717 -0.00000 -0.00000 -0.00000 -0.00001 1.92717 D64 -1.24576 -0.00000 -0.00000 -0.00000 -0.00001 -1.24576 D65 -2.17267 -0.00000 -0.00000 -0.00000 -0.00001 -2.17268 D66 0.93758 -0.00000 -0.00000 -0.00000 -0.00001 0.93757 D67 -0.11053 -0.00000 -0.00000 -0.00000 -0.00001 -0.11054 D68 2.99973 -0.00000 -0.00000 -0.00000 -0.00001 2.99972 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13866 -0.00000 -0.00000 0.00000 0.00000 3.13866 D87 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12057 -0.00000 -0.00000 0.00000 0.00000 -3.12057 D90 0.02134 -0.00000 -0.00000 0.00000 0.00000 0.02134 D91 0.01990 -0.00000 -0.00000 0.00000 0.00000 0.01990 D92 -3.12137 -0.00000 -0.00000 0.00000 -0.00000 -3.12137 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14086 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 -0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D102 0.00198 -0.00000 -0.00000 -0.00000 -0.00000 0.00198 D103 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D112 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 0.00000 0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.798754D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713761 2.562426 2 9 0 -3.569251 -1.143982 1.731340 3 9 0 -7.010166 -1.112400 -1.439020 4 8 0 -0.873668 0.291292 -1.258004 5 7 0 -2.131485 2.040654 0.731716 6 7 0 1.550476 -1.017441 0.229466 7 7 0 -1.824212 2.743515 -0.380931 8 7 0 -3.485766 3.761314 0.752676 9 7 0 8.661955 0.927496 -1.671024 10 6 0 -1.561459 -0.209429 -0.138596 11 6 0 -0.886582 -1.561863 0.255931 12 6 0 -1.438712 0.801550 1.026250 13 6 0 -3.038261 -0.457410 -0.476345 14 6 0 -0.805185 -2.513024 -0.941194 15 6 0 0.478586 -1.382884 0.865901 16 6 0 -3.968997 -0.908072 0.461421 17 6 0 -3.519363 -0.241652 -1.770112 18 6 0 2.652348 -0.968144 1.054874 19 6 0 -5.304110 -1.135623 0.170093 20 6 0 -4.850926 -0.455900 -2.113853 21 6 0 -3.122986 2.659217 1.391479 22 6 0 2.404350 -1.315390 2.360717 23 6 0 -5.722294 -0.899865 -1.131307 24 6 0 3.949171 -0.565484 0.491098 25 6 0 -2.666666 3.762969 -0.324903 26 6 0 5.113449 -0.519629 1.274036 27 6 0 4.035009 -0.215487 -0.865064 28 6 0 6.325589 -0.136937 0.724162 29 6 0 5.242196 0.168821 -1.426857 30 6 0 6.397486 0.210507 -0.633521 31 6 0 7.645535 0.605665 -1.205363 32 1 0 -1.526737 -2.011917 1.020650 33 1 0 -0.380810 1.026757 1.183439 34 1 0 -1.859976 0.400820 1.948016 35 1 0 -0.152245 -2.099633 -1.711257 36 1 0 -1.796751 -2.677378 -1.370583 37 1 0 -0.403604 -3.479037 -0.624259 38 1 0 -1.072809 1.246483 -1.314429 39 1 0 -2.815686 0.097167 -2.521980 40 1 0 -5.988982 -1.484043 0.933900 41 1 0 -5.210743 -0.284909 -3.122162 42 1 0 -3.536318 2.282128 2.316593 43 1 0 3.087458 -1.360495 3.196789 44 1 0 -2.681060 4.529548 -1.087647 45 1 0 5.079851 -0.785822 2.325200 46 1 0 3.137109 -0.249263 -1.471496 47 1 0 7.218657 -0.105657 1.339046 48 1 0 5.296537 0.437448 -2.476534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753221 4.678896 0.000000 4 O 4.610592 4.273448 6.297597 0.000000 5 N 5.075387 3.634326 6.201239 2.932806 0.000000 6 N 2.562361 5.336969 8.722238 3.130786 4.812591 7 N 5.930067 4.755995 6.548416 2.772398 1.351449 8 N 7.155926 5.002667 6.401407 4.786119 2.189792 9 N 9.352613 12.863495 15.806023 9.565743 11.113533 10 C 3.861214 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090011 6.369705 2.392979 3.841130 12 C 3.672095 2.970091 6.386067 2.407791 1.449849 13 C 5.017561 2.372172 4.139056 2.420126 2.919242 14 C 3.916361 4.081271 6.380546 2.822986 5.029283 15 C 1.749924 4.146208 7.840103 3.023646 4.307097 16 C 5.229513 1.352089 3.591953 3.738444 3.484896 17 C 6.259351 3.616193 3.612967 2.746996 3.659818 18 C 2.537978 6.260736 9.980204 4.400951 5.660596 19 C 6.536791 2.333944 2.345295 4.868713 4.524346 20 C 7.405307 4.111162 2.355570 4.136345 4.661052 21 C 5.958758 3.844344 6.111218 4.205503 1.342007 22 C 1.711966 6.009111 10.154424 5.140231 5.872859 23 C 7.497863 3.590255 1.341071 4.994406 5.001142 24 C 3.979085 7.641958 11.141433 5.201269 6.619986 25 C 7.072204 5.396384 6.623931 4.017220 2.090271 26 C 4.702261 8.717123 12.437608 6.550908 7.703131 27 C 4.977248 8.088769 11.096385 4.950387 6.757626 28 C 6.077372 9.996820 13.545229 7.479416 8.732929 29 C 6.294724 9.451945 12.319174 6.119420 7.907867 30 C 6.767010 10.332622 13.496816 7.298369 8.829307 31 C 8.191563 11.724202 14.757910 8.525164 10.069835 32 H 2.767126 2.330291 6.076767 3.305078 4.107619 33 H 3.270243 3.895955 7.443228 2.597010 2.072897 34 H 3.416065 2.314084 6.347149 3.356093 2.059650 35 H 4.385233 4.943750 6.933961 2.538191 5.198796 36 H 4.784498 3.887799 5.443669 3.110909 5.176053 37 H 3.821747 4.585046 7.064804 3.852009 5.940642 38 H 5.207847 4.606870 6.389996 0.977358 2.436844 39 H 6.469658 4.494334 4.497723 2.325243 3.851209 40 H 6.938364 2.570340 2.609920 5.841463 5.229211 41 H 8.360993 5.195092 2.599159 4.755767 5.453664 42 H 5.866359 3.475893 6.139630 4.881687 2.131596 43 H 2.446067 6.819545 11.113697 6.185798 6.699385 44 H 8.005335 6.397227 7.120126 4.610694 3.131566 45 H 4.432915 8.676861 12.666669 7.031637 7.907687 46 H 4.909962 7.485582 10.183969 4.052667 6.152718 47 H 6.775317 10.844859 14.532397 8.508111 9.612525 48 H 7.118628 9.940288 12.447224 6.291073 8.248554 6 7 8 9 10 6 N 0.000000 7 N 5.089783 0.000000 8 N 6.962325 2.254271 0.000000 9 N 7.613657 10.720167 12.707162 0.000000 10 C 3.236122 2.974500 4.501569 10.399958 0.000000 11 C 2.497268 4.452081 5.944638 10.054085 1.562109 12 C 3.588710 2.428991 3.609082 10.455364 1.547260 13 C 4.676356 3.424754 4.416829 11.842309 1.535094 14 C 3.025946 5.383635 7.030080 10.099335 2.553951 15 C 1.299056 4.887192 6.495512 8.873634 2.558866 16 C 5.525427 4.317841 4.703351 12.940541 2.577666 17 C 5.504854 3.703321 4.731736 12.237697 2.548779 18 C 1.377625 5.989786 7.754710 6.865810 4.444793 19 C 6.855861 5.240328 5.256022 14.237175 3.867889 20 C 6.839913 4.732893 5.278782 13.590726 3.844864 21 C 6.058822 2.198944 1.324499 12.298887 3.606747 22 C 2.315191 6.470865 7.940541 7.774516 4.816363 23 C 7.399913 5.388166 5.502549 14.509899 4.332982 24 C 2.454884 6.711323 8.606270 5.395748 5.557907 25 C 6.398744 1.323689 1.353553 11.755408 4.127486 26 C 3.746161 7.843352 9.620020 4.833160 6.829799 27 C 2.830906 6.581835 8.659912 4.833696 5.643424 28 C 4.880749 8.714212 10.557454 3.511202 7.934426 29 C 4.216565 7.593230 9.686779 3.511404 6.934869 30 C 5.074063 8.606757 10.592849 2.591969 7.985368 31 C 6.468613 9.743008 11.734474 1.163411 9.304359 32 H 3.329294 4.966595 6.102442 10.940508 2.143366 33 H 2.969625 2.734579 4.159821 9.483112 2.160987 34 H 4.073826 3.303558 3.919815 11.139383 2.194416 35 H 2.799429 5.293518 7.178720 9.319617 2.834081 36 H 4.064415 5.510558 6.986970 11.066612 2.768379 37 H 3.256797 6.387292 7.988639 10.133983 3.502403 38 H 3.793492 1.917585 4.052118 9.746515 1.934177 39 H 5.279789 3.545458 4.959673 11.539057 2.710647 40 H 7.586657 6.078350 5.814869 15.074850 4.730523 41 H 7.581827 5.306063 5.861898 14.000982 4.714302 42 H 6.412388 3.228129 2.153226 12.904804 4.016948 43 H 3.359316 7.332631 8.684116 7.746323 5.836280 44 H 7.099984 2.103223 2.150471 11.915498 4.961059 45 H 4.111233 8.212518 9.824412 5.633536 7.107005 46 H 2.449648 5.895826 8.055690 5.652301 4.884132 47 H 5.847290 9.635849 11.396577 3.494429 8.904191 48 H 4.844802 7.772681 9.929991 3.495001 7.274373 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527007 2.530084 0.000000 14 C 1.531156 3.906226 3.070548 0.000000 15 C 1.505916 2.910928 3.876382 2.488147 0.000000 16 C 3.157681 3.105508 1.395984 3.814827 4.491108 17 C 3.574820 3.638272 1.397084 3.634969 4.922862 18 C 3.676253 4.457512 5.915108 4.280826 2.221027 19 C 4.438874 4.407601 2.451923 4.834513 5.829653 20 C 4.749215 4.804647 2.442783 4.687741 6.175915 21 C 4.910039 2.533987 3.634461 6.129082 5.439313 22 C 3.914219 4.585997 6.197344 4.757947 2.438770 23 C 5.074129 5.089100 2.797995 5.178455 6.532462 24 C 4.942932 5.584304 7.054915 5.333692 3.585189 25 C 5.644457 3.479006 4.239412 6.575182 6.147392 26 C 6.174396 6.688628 8.337751 6.626545 4.732203 27 C 5.224118 5.879886 7.088072 5.358353 4.123979 28 C 7.366482 7.826646 9.445930 7.698515 5.979960 29 C 6.587030 7.145112 8.358326 6.633173 5.509674 30 C 7.549177 8.031823 9.460663 7.706540 6.310352 31 C 8.923597 9.356389 10.761277 9.011696 7.720727 32 H 1.094141 2.814850 2.634804 2.149553 2.107356 33 H 2.795896 1.092971 3.466941 4.150206 2.577938 34 H 2.768171 1.089816 2.828858 4.236815 3.133918 35 H 2.167550 4.191158 3.542738 1.090972 2.748349 36 H 2.172170 4.239804 2.696158 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718951 38 H 3.222966 2.410524 2.732880 3.787456 3.751565 39 H 3.767042 3.870678 2.131130 3.654326 4.951820 40 H 5.147832 5.092879 3.427757 5.607721 6.468716 41 H 5.633870 5.711212 3.427796 5.397228 7.034108 42 H 5.103302 2.873507 3.943808 6.408256 5.626391 43 H 4.947948 5.465519 7.199437 5.796886 3.498535 44 H 6.490812 4.462057 5.036966 7.289594 6.982590 45 H 6.362581 6.833644 8.594199 6.948827 4.863916 46 H 4.571325 5.317996 6.258502 4.576845 3.717024 47 H 8.305936 8.710391 10.422271 8.681990 6.876317 48 H 7.049437 7.600372 8.618027 6.949357 6.139881 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648158 6.826298 0.000000 19 C 1.385344 2.783685 8.007253 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782366 4.309039 6.828288 4.544216 4.997708 22 C 6.662792 7.301167 1.373794 8.015704 8.567353 23 C 2.368734 2.386258 8.655558 1.387120 1.386285 24 C 7.925631 7.810053 1.470282 9.276384 9.178206 25 C 4.912534 4.341970 7.251146 5.585457 5.076434 26 C 9.126997 9.158032 2.511219 10.493983 10.524762 27 C 8.142687 7.608438 2.482822 9.441257 8.976475 28 C 10.326770 10.156546 3.780605 11.685643 11.535620 29 C 9.464216 8.777883 3.762844 10.745994 10.135746 30 C 10.483993 9.992006 4.273870 11.806152 11.364957 31 C 11.830762 11.211236 5.702409 13.138389 12.574331 32 H 2.737854 3.859113 4.307596 3.969872 4.826648 33 H 4.140044 4.492532 3.632658 5.471896 5.749117 34 H 2.893291 4.121991 4.799253 4.169380 5.116496 35 H 4.550598 3.846172 4.098474 5.568707 4.994151 36 H 3.347437 3.009946 5.347784 4.129437 3.849078 37 H 4.527758 4.636981 4.296849 5.489767 5.580046 38 H 4.022891 2.899623 4.939125 5.077611 4.220349 39 H 3.352806 1.084095 6.620284 3.867723 2.148173 40 H 2.152978 3.867071 8.657561 1.083442 3.411898 41 H 3.843479 2.165798 8.929874 3.401673 1.084156 42 H 3.715676 4.803218 7.103223 4.406083 5.371577 43 H 7.581588 8.340983 2.220599 8.923557 9.593703 44 H 5.798802 4.892122 7.953631 6.368396 5.533182 45 H 9.239604 9.540135 2.745859 10.611008 10.882756 46 H 7.393709 6.663170 2.671017 8.644919 8.016484 47 H 11.250676 11.179912 4.655730 12.619309 12.558662 48 H 9.812855 8.870191 4.630148 11.038700 10.193165 21 22 23 24 25 21 C 0.000000 22 C 6.876654 0.000000 23 C 5.078181 8.854900 0.000000 24 C 7.824626 2.538564 9.812301 0.000000 25 C 2.091044 7.662734 5.632865 7.947997 0.000000 26 C 8.829367 3.025447 11.106016 1.403795 9.023716 27 C 8.036964 3.778161 9.784898 1.403225 7.812319 28 C 9.876201 4.409442 12.213775 2.425971 9.857507 29 C 9.171769 4.960037 11.020413 2.426864 8.756843 30 C 10.036742 5.219096 12.180714 2.803780 9.740333 31 C 11.265953 6.624002 13.452545 4.232337 10.820594 32 H 4.950254 4.211221 4.844614 5.688423 6.038150 33 H 3.198083 3.824756 6.131997 4.665115 3.871316 34 H 2.646750 4.615211 5.107986 6.066509 4.137748 35 H 6.410844 4.871570 5.727236 4.901591 6.527970 36 H 6.153627 5.781597 4.315865 6.398559 6.582420 37 H 7.009735 4.634227 5.932764 5.355321 7.593267 38 H 3.677088 5.671026 5.124261 5.635906 3.138828 39 H 4.687611 7.285934 3.372894 7.435122 4.276384 40 H 5.058647 8.515414 2.162745 9.990330 6.336679 41 H 5.779236 9.439995 2.145544 9.850807 5.539161 42 H 1.081145 6.945187 5.176059 8.214247 3.150664 43 H 7.614908 1.080595 9.826308 2.948788 8.471253 44 H 3.136799 8.480325 6.223306 8.509509 1.081494 45 H 8.945762 2.727638 11.342257 2.165852 9.366060 46 H 7.472929 4.044679 8.889771 2.147374 7.148180 47 H 10.704991 5.068019 13.198547 3.408812 10.744980 48 H 9.528176 5.902219 11.180907 3.410001 8.893886 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141343 8.078520 7.520929 8.394568 33 H 5.708450 5.023842 6.822089 6.258426 7.064907 34 H 7.066126 6.560799 8.294001 7.866666 8.653683 35 H 6.255871 4.668955 7.193454 5.858905 7.028317 36 H 7.707188 6.350266 8.764371 7.592812 8.719442 37 H 6.542132 5.514529 7.633473 6.769497 7.737419 38 H 6.934630 5.331894 7.797820 6.407284 7.572463 39 H 8.812569 7.055150 9.703358 8.132275 9.405407 40 H 11.149429 10.262840 12.389807 11.595020 12.599718 41 H 11.223663 9.517523 12.161540 10.599240 11.882330 42 H 9.151789 8.584055 10.278371 9.774548 10.567651 43 H 2.916964 4.325222 4.253994 5.325392 5.300529 44 H 9.582594 8.226207 10.304293 9.050359 10.063814 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872975 2.146667 3.397595 47 H 2.146508 3.873729 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794766 0.000000 33 H 8.384861 3.251645 0.000000 34 H 10.017010 2.606215 1.778850 0.000000 35 H 8.269217 3.059450 4.266828 4.749619 0.000000 36 H 9.998121 2.496746 4.716835 4.526852 1.776020 37 H 9.044950 2.473781 4.854943 4.877592 1.774119 38 H 8.742544 4.034329 2.601247 3.460971 3.493050 39 H 10.556003 4.319705 4.530220 4.581097 3.546423 40 H 13.958631 4.494197 6.149633 4.650788 6.437647 41 H 13.028858 5.806665 6.602040 6.115928 5.556283 42 H 11.842657 4.914947 3.580115 2.546624 6.846557 43 H 6.634816 5.143027 4.667058 5.398033 5.927133 44 H 11.047591 6.969085 4.766396 5.189973 7.122488 45 H 4.580812 6.844865 5.865823 7.050644 6.737501 46 H 4.596481 5.573975 4.588318 6.089870 3.781693 47 H 2.676233 8.956401 7.684951 9.113118 8.222560 48 H 2.676185 8.049022 6.780483 8.413896 6.059015 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990479 4.822313 0.000000 39 H 3.172072 4.712612 2.411789 0.000000 40 H 4.930465 6.132235 6.056360 4.951074 0.000000 41 H 4.521867 6.288924 4.768182 2.498499 4.300606 42 H 6.420128 7.187038 4.508409 5.357718 4.702280 43 H 6.815464 5.592507 6.667476 8.347227 9.355089 44 H 7.266487 8.339003 3.662843 4.660626 7.154878 45 H 8.032711 6.783878 7.431850 9.306682 11.177759 46 H 5.499899 4.866816 4.470496 6.054692 9.518200 47 H 9.758761 8.563476 8.810086 10.753451 13.285549 48 H 7.825599 7.159706 6.524845 8.119484 11.945129 41 42 43 44 45 41 H 0.000000 42 H 6.242871 0.000000 43 H 10.485522 7.610378 0.000000 44 H 5.806681 4.167879 9.291114 0.000000 45 H 11.654227 9.146079 2.249344 10.006619 0.000000 46 H 8.509560 8.080358 4.798978 7.538930 4.298494 47 H 13.206987 11.060135 4.700280 11.197248 2.451451 48 H 10.551852 10.217447 6.348166 9.072835 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478871 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741431 0.0622860 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2514840276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2414 906. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 620. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2790 2540. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000488 -0.000003109 -0.000002210 2 9 0.000000302 -0.000002303 -0.000000784 3 9 -0.000000172 0.000001431 -0.000000229 4 8 -0.000000175 0.000001460 0.000000580 5 7 -0.000000050 -0.000001084 0.000003105 6 7 0.000000013 -0.000000229 -0.000001432 7 7 -0.000000069 0.000000365 0.000003588 8 7 0.000000049 -0.000001257 0.000005260 9 7 -0.000000331 0.000002400 0.000000017 10 6 -0.000000019 0.000000021 0.000000097 11 6 0.000000103 -0.000000353 -0.000001657 12 6 0.000000144 -0.000001426 0.000001302 13 6 -0.000000075 0.000000445 -0.000000038 14 6 -0.000000023 0.000001092 -0.000002862 15 6 0.000000073 -0.000001116 -0.000001569 16 6 0.000000097 -0.000000765 -0.000000416 17 6 -0.000000211 0.000001985 0.000000372 18 6 0.000000244 -0.000001217 -0.000001353 19 6 0.000000110 -0.000000466 -0.000000475 20 6 -0.000000300 0.000002356 0.000000248 21 6 -0.000000002 -0.000001719 0.000003798 22 6 0.000000389 -0.000002846 -0.000001776 23 6 -0.000000139 0.000001115 -0.000000169 24 6 0.000000133 -0.000000442 -0.000001157 25 6 -0.000000370 0.000000376 0.000005213 26 6 0.000000251 -0.000001368 -0.000001240 27 6 -0.000000111 0.000001238 -0.000000811 28 6 0.000000091 -0.000000652 -0.000000918 29 6 -0.000000252 0.000001957 -0.000000451 30 6 -0.000000148 0.000001030 -0.000000541 31 6 -0.000000068 0.000001834 -0.000000311 32 1 0.000000256 -0.000001336 -0.000002144 33 1 0.000000136 -0.000001478 0.000001434 34 1 0.000000264 -0.000002482 0.000000861 35 1 -0.000000160 0.000002066 -0.000002440 36 1 -0.000000072 0.000001580 -0.000002908 37 1 0.000000058 0.000000728 -0.000004098 38 1 -0.000000260 0.000001566 0.000001804 39 1 -0.000000369 0.000002943 0.000000640 40 1 0.000000194 -0.000001436 -0.000000839 41 1 -0.000000449 0.000003580 0.000000510 42 1 0.000000274 -0.000003011 0.000003383 43 1 0.000000518 -0.000003816 -0.000002022 44 1 -0.000000343 0.000001166 0.000006066 45 1 0.000000379 -0.000002655 -0.000001590 46 1 -0.000000217 0.000001921 -0.000000648 47 1 0.000000203 -0.000001351 -0.000001061 48 1 -0.000000382 0.000003261 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000027 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 47 DE= 5.78D-11 DEPred=-3.80D-12 R=-1.52D+01 Trust test=-1.52D+01 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00045 0.00200 0.00320 0.00361 0.00511 Eigenvalues --- 0.00533 0.00986 0.01272 0.01359 0.01485 Eigenvalues --- 0.01776 0.01796 0.01874 0.01998 0.02061 Eigenvalues --- 0.02118 0.02131 0.02145 0.02160 0.02169 Eigenvalues --- 0.02175 0.02187 0.02202 0.02212 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02281 0.02390 Eigenvalues --- 0.02458 0.02505 0.02926 0.03802 0.04096 Eigenvalues --- 0.04722 0.04898 0.05103 0.05465 0.05567 Eigenvalues --- 0.05596 0.05682 0.05798 0.05886 0.06522 Eigenvalues --- 0.06760 0.07897 0.08905 0.09278 0.12386 Eigenvalues --- 0.13764 0.15022 0.15242 0.15912 0.15969 Eigenvalues --- 0.15997 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16057 0.16102 0.16247 0.16517 0.17094 Eigenvalues --- 0.17813 0.18481 0.19588 0.20736 0.21935 Eigenvalues --- 0.22485 0.22580 0.23201 0.23514 0.23973 Eigenvalues --- 0.24014 0.24332 0.24620 0.24694 0.24970 Eigenvalues --- 0.25053 0.25610 0.25854 0.26270 0.26478 Eigenvalues --- 0.27418 0.28322 0.29239 0.30402 0.31702 Eigenvalues --- 0.31936 0.32884 0.33443 0.34362 0.34444 Eigenvalues --- 0.34515 0.34547 0.34598 0.34831 0.35187 Eigenvalues --- 0.35379 0.35400 0.35455 0.35477 0.35500 Eigenvalues --- 0.35550 0.35617 0.35863 0.35971 0.36368 Eigenvalues --- 0.38216 0.40879 0.41118 0.41756 0.42212 Eigenvalues --- 0.42840 0.43322 0.44589 0.45390 0.45770 Eigenvalues --- 0.46405 0.46991 0.47107 0.47535 0.47605 Eigenvalues --- 0.47755 0.48398 0.49948 0.51409 0.52027 Eigenvalues --- 0.53256 0.54273 0.55343 0.56636 0.61016 Eigenvalues --- 0.63431 0.65373 1.25545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-7.25883766D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65389 0.34611 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 -0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 0.00000 0.00000 -0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 -0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 -0.00000 0.00000 2.27454 A6 1.95681 0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 -0.00000 -0.00000 -0.00000 1.85446 A18 1.92019 0.00000 0.00000 -0.00000 0.00000 1.92019 A19 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 0.00000 0.00000 0.00000 0.00000 1.90526 A27 2.14809 -0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 -0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 0.00000 -0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 -0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 0.00000 -0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 -0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 -0.00000 0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 -0.00000 0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 -0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 0.00000 2.07161 A66 2.00193 -0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 0.00000 -0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 -0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14048 -0.00000 -0.00000 0.00000 0.00000 3.14048 D5 -2.80481 0.00000 -0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 -0.00000 -0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 -0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 0.00000 3.11396 D9 -0.00127 -0.00000 -0.00000 0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11946 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01047 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 0.00000 -0.00000 0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 -0.00000 0.00000 0.00000 0.03300 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12058 -0.00000 -0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13712 0.00000 0.00000 0.00000 0.00000 -3.13712 D24 0.00594 0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00000 0.00000 -0.92454 D31 1.24659 0.00000 0.00000 0.00000 0.00000 1.24659 D32 -2.98885 0.00000 0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 0.00000 0.00000 -2.99464 D34 -0.82351 0.00000 0.00000 0.00000 0.00000 -0.82351 D35 1.22423 0.00000 0.00000 0.00000 0.00000 1.22423 D36 1.17166 0.00000 0.00000 0.00000 0.00000 1.17167 D37 -2.94039 0.00000 0.00000 0.00000 0.00000 -2.94039 D38 -0.89265 0.00000 0.00000 0.00000 0.00000 -0.89265 D39 1.15748 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D51 -2.01310 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98933 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 -0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92717 0.00000 0.00000 0.00000 0.00000 1.92717 D64 -1.24576 0.00000 0.00000 0.00000 0.00000 -1.24576 D65 -2.17268 0.00000 0.00000 0.00000 0.00000 -2.17268 D66 0.93757 0.00000 0.00000 0.00000 0.00000 0.93758 D67 -0.11054 0.00000 0.00000 0.00000 0.00000 -0.11053 D68 2.99972 0.00000 0.00000 0.00000 0.00000 2.99973 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13866 0.00000 -0.00000 -0.00000 -0.00000 3.13866 D87 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12057 0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D90 0.02134 0.00000 -0.00000 -0.00000 -0.00000 0.02134 D91 0.01990 0.00000 -0.00000 -0.00000 -0.00000 0.01990 D92 -3.12137 0.00000 0.00000 -0.00000 -0.00000 -3.12137 D93 -3.14144 -0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 0.00198 0.00000 0.00000 -0.00000 0.00000 0.00198 D103 0.00026 0.00000 0.00000 -0.00000 0.00000 0.00026 D104 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D105 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 -0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.273019D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713771 2.562423 2 9 0 -3.569250 -1.143978 1.731342 3 9 0 -7.010169 -1.112395 -1.439013 4 8 0 -0.873668 0.291288 -1.258008 5 7 0 -2.131479 2.040653 0.731712 6 7 0 1.550475 -1.017443 0.229465 7 7 0 -1.824209 2.743513 -0.380937 8 7 0 -3.485758 3.761315 0.752674 9 7 0 8.661952 0.927509 -1.671018 10 6 0 -1.561458 -0.209432 -0.138598 11 6 0 -0.886583 -1.561866 0.255929 12 6 0 -1.438708 0.801549 1.026246 13 6 0 -3.038261 -0.457410 -0.476345 14 6 0 -0.805187 -2.513028 -0.941195 15 6 0 0.478585 -1.382889 0.865900 16 6 0 -3.968997 -0.908069 0.461423 17 6 0 -3.519364 -0.241654 -1.770112 18 6 0 2.652346 -0.968148 1.054873 19 6 0 -5.304110 -1.135618 0.170098 20 6 0 -4.850928 -0.455900 -2.113850 21 6 0 -3.122977 2.659219 1.391477 22 6 0 2.404350 -1.315399 2.360716 23 6 0 -5.722296 -0.899862 -1.131302 24 6 0 3.949169 -0.565485 0.491099 25 6 0 -2.666661 3.762967 -0.324908 26 6 0 5.113448 -0.519629 1.274037 27 6 0 4.035007 -0.215484 -0.865062 28 6 0 6.325586 -0.136933 0.724165 29 6 0 5.242194 0.168827 -1.426854 30 6 0 6.397484 0.210514 -0.633518 31 6 0 7.645532 0.605676 -1.205358 32 1 0 -1.526739 -2.011919 1.020648 33 1 0 -0.380805 1.026755 1.183433 34 1 0 -1.859970 0.400820 1.948013 35 1 0 -0.152246 -2.099638 -1.711258 36 1 0 -1.796753 -2.677380 -1.370584 37 1 0 -0.403608 -3.479041 -0.624259 38 1 0 -1.072809 1.246478 -1.314434 39 1 0 -2.815689 0.097162 -2.521981 40 1 0 -5.988982 -1.484035 0.933906 41 1 0 -5.210747 -0.284911 -3.122159 42 1 0 -3.536308 2.282132 2.316592 43 1 0 3.087457 -1.360506 3.196787 44 1 0 -2.681056 4.529545 -1.087653 45 1 0 5.079850 -0.785825 2.325201 46 1 0 3.137107 -0.249261 -1.471495 47 1 0 7.218654 -0.105653 1.339049 48 1 0 5.296535 0.437457 -2.476530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610595 4.273448 6.297597 0.000000 5 N 5.075391 3.634325 6.201239 2.932807 0.000000 6 N 2.562361 5.336967 8.722239 3.130786 4.812586 7 N 5.930072 4.755993 6.548414 2.772398 1.351449 8 N 7.155929 5.002665 6.401407 4.786120 2.189792 9 N 9.352613 12.863491 15.806024 9.565741 11.113521 10 C 3.861216 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392979 3.841130 12 C 3.672099 2.970091 6.386067 2.407791 1.449849 13 C 5.017561 2.372172 4.139056 2.420126 2.919242 14 C 3.916359 4.081274 6.380548 2.822986 5.029283 15 C 1.749924 4.146207 7.840103 3.023647 4.307097 16 C 5.229512 1.352089 3.591953 3.738444 3.484895 17 C 6.259352 3.616193 3.612967 2.746996 3.659819 18 C 2.537978 6.260733 9.980204 4.400952 5.660593 19 C 6.536790 2.333944 2.345295 4.868713 4.524345 20 C 7.405307 4.111162 2.355570 4.136346 4.661052 21 C 5.958761 3.844342 6.111219 4.205504 1.342007 22 C 1.711966 6.009108 10.154423 5.140234 5.872860 23 C 7.497862 3.590255 1.341071 4.994406 5.001142 24 C 3.979085 7.641955 11.141433 5.201269 6.619980 25 C 7.072209 5.396382 6.623930 4.017220 2.090271 26 C 4.702261 8.717119 12.437607 6.550908 7.703125 27 C 4.977248 8.088766 11.096385 4.950385 6.757618 28 C 6.077373 9.996815 13.545229 7.479415 8.732920 29 C 6.294724 9.451941 12.319175 6.119418 7.907857 30 C 6.767010 10.332617 13.496816 7.298367 8.829296 31 C 8.191563 11.724198 14.757910 8.525162 10.069823 32 H 2.767125 2.330291 6.076765 3.305078 4.107619 33 H 3.270249 3.895954 7.443228 2.597010 2.072897 34 H 3.416067 2.314083 6.347149 3.356093 2.059650 35 H 4.385231 4.943753 6.933965 2.538191 5.198796 36 H 4.784496 3.887803 5.443672 3.110907 5.176053 37 H 3.821744 4.585048 7.064805 3.852009 5.940642 38 H 5.207851 4.606869 6.389995 0.977358 2.436844 39 H 6.469659 4.494334 4.497723 2.325243 3.851210 40 H 6.938362 2.570340 2.609920 5.841463 5.229210 41 H 8.360993 5.195092 2.599159 4.755767 5.453665 42 H 5.866361 3.475893 6.139633 4.881688 2.131596 43 H 2.446067 6.819542 11.113696 6.185801 6.699386 44 H 8.005340 6.397225 7.120124 4.610694 3.131566 45 H 4.432915 8.676858 12.666668 7.031638 7.907683 46 H 4.909962 7.485580 10.183971 4.052664 6.152709 47 H 6.775317 10.844855 14.532397 8.508111 9.612517 48 H 7.118628 9.940284 12.447226 6.291070 8.248542 6 7 8 9 10 6 N 0.000000 7 N 5.089780 0.000000 8 N 6.962321 2.254271 0.000000 9 N 7.613657 10.720156 12.707147 0.000000 10 C 3.236121 2.974499 4.501569 10.399954 0.000000 11 C 2.497268 4.452081 5.944638 10.054085 1.562109 12 C 3.588705 2.428991 3.609082 10.455354 1.547260 13 C 4.676355 3.424753 4.416830 11.842307 1.535094 14 C 3.025948 5.383634 7.030081 10.099339 2.553951 15 C 1.299056 4.887192 6.495512 8.873634 2.558866 16 C 5.525426 4.317839 4.703350 12.940538 2.577666 17 C 5.504855 3.703320 4.731738 12.237697 2.548779 18 C 1.377625 5.989785 7.754707 6.865811 4.444792 19 C 6.855861 5.240326 5.256022 14.237173 3.867888 20 C 6.839914 4.732892 5.278784 13.590727 3.844864 21 C 6.058817 2.198944 1.324499 12.298872 3.606748 22 C 2.315191 6.470868 7.940541 7.774516 4.816364 23 C 7.399913 5.388164 5.502549 14.509899 4.332982 24 C 2.454884 6.711319 8.606263 5.395748 5.557905 25 C 6.398741 1.323689 1.353553 11.755394 4.127486 26 C 3.746161 7.843348 9.620012 4.833160 6.829797 27 C 2.830906 6.581827 8.659902 4.833696 5.643422 28 C 4.880750 8.714206 10.557444 3.511202 7.934424 29 C 4.216565 7.593220 9.686767 3.511404 6.934866 30 C 5.074063 8.606748 10.592836 2.591969 7.985365 31 C 6.468613 9.742998 11.734460 1.163411 9.304356 32 H 3.329294 4.966595 6.102442 10.940508 2.143366 33 H 2.969619 2.734580 4.159821 9.483100 2.160987 34 H 4.073820 3.303558 3.919815 11.139373 2.194416 35 H 2.799431 5.293517 7.178721 9.319620 2.834082 36 H 4.064416 5.510556 6.986970 11.066616 2.768379 37 H 3.256801 6.387291 7.988639 10.133991 3.502403 38 H 3.793492 1.917585 4.052118 9.746510 1.934177 39 H 5.279790 3.545459 4.959675 11.539057 2.710647 40 H 7.586656 6.078348 5.814867 15.074848 4.730523 41 H 7.581828 5.306062 5.861900 14.000984 4.714302 42 H 6.412382 3.228129 2.153226 12.904789 4.016949 43 H 3.359316 7.332635 8.684118 7.746323 5.836281 44 H 7.099981 2.103223 2.150471 11.915486 4.961059 45 H 4.111234 8.212516 9.824406 5.633536 7.107004 46 H 2.449648 5.895818 8.055680 5.652301 4.884129 47 H 5.847290 9.635843 11.396566 3.494429 8.904189 48 H 4.844802 7.772669 9.929977 3.495001 7.274370 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531156 3.906225 3.070549 0.000000 15 C 1.505916 2.910927 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814830 4.491107 17 C 3.574820 3.638272 1.397084 3.634970 4.922862 18 C 3.676253 4.457508 5.915108 4.280827 2.221027 19 C 4.438874 4.407600 2.451923 4.834516 5.829653 20 C 4.749215 4.804647 2.442783 4.687742 6.175915 21 C 4.910039 2.533987 3.634461 6.129082 5.439312 22 C 3.914219 4.585997 6.197344 4.757946 2.438770 23 C 5.074129 5.089100 2.797995 5.178457 6.532462 24 C 4.942933 5.584298 7.054914 5.333694 3.585189 25 C 5.644457 3.479006 4.239411 6.575182 6.147392 26 C 6.174397 6.688622 8.337749 6.626547 4.732203 27 C 5.224118 5.879878 7.088071 5.358356 4.123979 28 C 7.366483 7.826639 9.445929 7.698518 5.979960 29 C 6.587030 7.145103 8.358324 6.633176 5.509675 30 C 7.549177 8.031815 9.460661 7.706543 6.310352 31 C 8.923597 9.356380 10.761275 9.011700 7.720727 32 H 1.094141 2.814851 2.634803 2.149553 2.107356 33 H 2.795896 1.092971 3.466941 4.150206 2.577937 34 H 2.768170 1.089816 2.828858 4.236815 3.133916 35 H 2.167550 4.191158 3.542740 1.090972 2.748348 36 H 2.172170 4.239804 2.696159 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787455 3.751566 39 H 3.767042 3.870679 2.131130 3.654325 4.951820 40 H 5.147833 5.092879 3.427757 5.607723 6.468715 41 H 5.633870 5.711212 3.427796 5.397229 7.034108 42 H 5.103302 2.873507 3.943810 6.408257 5.626389 43 H 4.947948 5.465519 7.199438 5.796885 3.498535 44 H 6.490812 4.462057 5.036965 7.289594 6.982591 45 H 6.362582 6.833640 8.594198 6.948829 4.863916 46 H 4.571325 5.317988 6.258500 4.576849 3.717024 47 H 8.305936 8.710384 10.422270 8.681992 6.876317 48 H 7.049437 7.600362 8.618025 6.949361 6.139881 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648156 6.826299 0.000000 19 C 1.385344 2.783685 8.007252 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782366 4.309041 6.828284 4.544216 4.997709 22 C 6.662791 7.301168 1.373794 8.015702 8.567353 23 C 2.368734 2.386258 8.655557 1.387120 1.386284 24 C 7.925629 7.810053 1.470282 9.276383 9.178207 25 C 4.912533 4.341971 7.251144 5.585456 5.076434 26 C 9.126995 9.158032 2.511219 10.493981 10.524763 27 C 8.142685 7.608438 2.482822 9.441256 8.976476 28 C 10.326768 10.156547 3.780605 11.685641 11.535621 29 C 9.464213 8.777883 3.762844 10.745993 10.135747 30 C 10.483990 9.992006 4.273870 11.806150 11.364958 31 C 11.830759 11.211236 5.702409 13.138387 12.574332 32 H 2.737854 3.859111 4.307596 3.969871 4.826646 33 H 4.140044 4.492532 3.632654 5.471896 5.749117 34 H 2.893291 4.121992 4.799247 4.169380 5.116496 35 H 4.550601 3.846174 4.098474 5.568711 4.994154 36 H 3.347440 3.009945 5.347785 4.129441 3.849078 37 H 4.527759 4.636981 4.296851 5.489768 5.580047 38 H 4.022890 2.899623 4.939126 5.077610 4.220349 39 H 3.352806 1.084095 6.620286 3.867723 2.148173 40 H 2.152978 3.867071 8.657559 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715677 4.803221 7.103217 4.406085 5.371580 43 H 7.581587 8.340983 2.220599 8.923555 9.593703 44 H 5.798800 4.892122 7.953630 6.368393 5.533181 45 H 9.239602 9.540136 2.745860 10.611006 10.882756 46 H 7.393708 6.663171 2.671017 8.644918 8.016485 47 H 11.250673 11.179912 4.655730 12.619307 12.558663 48 H 9.812853 8.870191 4.630148 11.038699 10.193166 21 22 23 24 25 21 C 0.000000 22 C 6.876653 0.000000 23 C 5.078182 8.854899 0.000000 24 C 7.824618 2.538564 9.812301 0.000000 25 C 2.091044 7.662736 5.632864 7.947992 0.000000 26 C 8.829358 3.025448 11.106016 1.403795 9.023710 27 C 8.036954 3.778161 9.784898 1.403225 7.812311 28 C 9.876190 4.409442 12.213775 2.425971 9.857499 29 C 9.171757 4.960038 11.020413 2.426864 8.756832 30 C 10.036730 5.219096 12.180714 2.803780 9.740323 31 C 11.265939 6.624002 13.452545 4.232337 10.820582 32 H 4.950254 4.211220 4.844612 5.688424 6.038150 33 H 3.198082 3.824757 6.131997 4.665108 3.871317 34 H 2.646750 4.615209 5.107986 6.066502 4.137748 35 H 6.410845 4.871569 5.727240 4.901593 6.527970 36 H 6.153628 5.781596 4.315868 6.398561 6.582420 37 H 7.009736 4.634226 5.932765 5.355325 7.593267 38 H 3.677089 5.671029 5.124260 5.635905 3.138829 39 H 4.687613 7.285935 3.372894 7.435123 4.276385 40 H 5.058647 8.515412 2.162745 9.990328 6.336676 41 H 5.779238 9.439996 2.145544 9.850809 5.539161 42 H 1.081145 6.945184 5.176061 8.214238 3.150664 43 H 7.614908 1.080595 9.826307 2.948789 8.471257 44 H 3.136799 8.480329 6.223304 8.509505 1.081494 45 H 8.945755 2.727638 11.342256 2.165853 9.366056 46 H 7.472919 4.044679 8.889772 2.147375 7.148172 47 H 10.704981 5.068019 13.198546 3.408812 10.744973 48 H 9.528163 5.902219 11.180908 3.410001 8.893873 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141343 8.078520 7.520929 8.394568 33 H 5.708443 5.023832 6.822080 6.258415 7.064896 34 H 7.066118 6.560791 8.293993 7.866656 8.653673 35 H 6.255873 4.668958 7.193456 5.858908 7.028320 36 H 7.707190 6.350268 8.764373 7.592815 8.719444 37 H 6.542137 5.514535 7.633478 6.769504 7.737426 38 H 6.934630 5.331890 7.797818 6.407280 7.572460 39 H 8.812570 7.055151 9.703359 8.132276 9.405407 40 H 11.149426 10.262839 12.389805 11.595018 12.599716 41 H 11.223664 9.517525 12.161542 10.599242 11.882332 42 H 9.151779 8.584044 10.278358 9.774535 10.567638 43 H 2.916964 4.325222 4.253995 5.325393 5.300530 44 H 9.582590 8.226199 10.304286 9.050348 10.063804 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872975 2.146667 3.397595 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384850 3.251646 0.000000 34 H 10.017000 2.606215 1.778850 0.000000 35 H 8.269220 3.059450 4.266826 4.749619 0.000000 36 H 9.998124 2.496746 4.716834 4.526853 1.776020 37 H 9.044957 2.473781 4.854943 4.877592 1.774120 38 H 8.742539 4.034329 2.601247 3.460971 3.493050 39 H 10.556004 4.319703 4.530220 4.581097 3.546425 40 H 13.958628 4.494196 6.149632 4.650788 6.437650 41 H 13.028860 5.806663 6.602040 6.115929 5.556286 42 H 11.842642 4.914948 3.580114 2.546624 6.846558 43 H 6.634817 5.143027 4.667060 5.398031 5.927132 44 H 11.047580 6.969085 4.766396 5.189973 7.122488 45 H 4.580812 6.844865 5.865818 7.050638 6.737502 46 H 4.596481 5.573976 4.588307 6.089862 3.781697 47 H 2.676233 8.956402 7.684943 9.113110 8.222562 48 H 2.676185 8.049022 6.780471 8.413886 6.059018 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990477 4.822313 0.000000 39 H 3.172069 4.712611 2.411789 0.000000 40 H 4.930470 6.132237 6.056360 4.951074 0.000000 41 H 4.521867 6.288924 4.768182 2.498500 4.300607 42 H 6.420130 7.187039 4.508409 5.357721 4.702281 43 H 6.815464 5.592506 6.667480 8.347229 9.355086 44 H 7.266485 8.339002 3.662843 4.660627 7.154875 45 H 8.032713 6.783881 7.431851 9.306684 11.177756 46 H 5.499902 4.866822 4.470492 6.054693 9.518200 47 H 9.758763 8.563481 8.810085 10.753452 13.285546 48 H 7.825602 7.159713 6.524839 8.119485 11.945128 41 42 43 44 45 41 H 0.000000 42 H 6.242874 0.000000 43 H 10.485523 7.610375 0.000000 44 H 5.806681 4.167879 9.291118 0.000000 45 H 11.654228 9.146070 2.249344 10.006617 0.000000 46 H 8.509562 8.080348 4.798978 7.538922 4.298494 47 H 13.206988 11.060123 4.700280 11.197241 2.451451 48 H 10.551854 10.217433 6.348167 9.072823 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478871 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741431 0.0622861 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2516317384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1151. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3125 1667. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1151. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2536 2089. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 2 cycles NFock= 2 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000519 -0.000003089 -0.000002221 2 9 0.000000289 -0.000002308 -0.000000792 3 9 -0.000000173 0.000001428 -0.000000238 4 8 -0.000000191 0.000001456 0.000000602 5 7 -0.000000050 -0.000001151 0.000003157 6 7 -0.000000064 -0.000000246 -0.000001491 7 7 -0.000000030 0.000000412 0.000003550 8 7 0.000000110 -0.000001304 0.000005206 9 7 -0.000000310 0.000002399 0.000000007 10 6 -0.000000013 0.000000034 0.000000064 11 6 0.000000168 -0.000000373 -0.000001645 12 6 0.000000173 -0.000001445 0.000001282 13 6 -0.000000068 0.000000440 0.000000014 14 6 -0.000000031 0.000001106 -0.000002841 15 6 0.000000057 -0.000001109 -0.000001557 16 6 0.000000131 -0.000000763 -0.000000410 17 6 -0.000000234 0.000001997 0.000000341 18 6 0.000000329 -0.000001220 -0.000001278 19 6 0.000000085 -0.000000472 -0.000000494 20 6 -0.000000279 0.000002364 0.000000241 21 6 -0.000000057 -0.000001618 0.000003753 22 6 0.000000319 -0.000002845 -0.000001778 23 6 -0.000000137 0.000001103 -0.000000148 24 6 0.000000113 -0.000000441 -0.000001184 25 6 -0.000000447 0.000000411 0.000005275 26 6 0.000000292 -0.000001354 -0.000001229 27 6 -0.000000094 0.000001243 -0.000000814 28 6 0.000000107 -0.000000619 -0.000001046 29 6 -0.000000142 0.000001967 -0.000000410 30 6 -0.000000118 0.000001027 -0.000000543 31 6 -0.000000219 0.000001791 -0.000000246 32 1 0.000000249 -0.000001337 -0.000002152 33 1 0.000000138 -0.000001473 0.000001433 34 1 0.000000254 -0.000002488 0.000000879 35 1 -0.000000159 0.000002065 -0.000002447 36 1 -0.000000078 0.000001576 -0.000002914 37 1 0.000000062 0.000000726 -0.000004105 38 1 -0.000000260 0.000001563 0.000001810 39 1 -0.000000372 0.000002955 0.000000640 40 1 0.000000198 -0.000001441 -0.000000838 41 1 -0.000000445 0.000003580 0.000000522 42 1 0.000000268 -0.000003043 0.000003395 43 1 0.000000528 -0.000003807 -0.000002020 44 1 -0.000000330 0.000001155 0.000006073 45 1 0.000000358 -0.000002661 -0.000001582 46 1 -0.000000235 0.000001920 -0.000000654 47 1 0.000000182 -0.000001355 -0.000001066 48 1 -0.000000392 0.000003245 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006073 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000033 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 48 DE= -1.82D-11 DEPred=-1.27D-12 R= 1.43D+01 Trust test= 1.43D+01 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00043 0.00197 0.00329 0.00367 0.00511 Eigenvalues --- 0.00535 0.00986 0.01275 0.01360 0.01486 Eigenvalues --- 0.01784 0.01797 0.01871 0.01996 0.02061 Eigenvalues --- 0.02118 0.02131 0.02145 0.02160 0.02169 Eigenvalues --- 0.02176 0.02187 0.02202 0.02212 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02281 0.02385 Eigenvalues --- 0.02458 0.02505 0.02929 0.03798 0.04095 Eigenvalues --- 0.04722 0.04899 0.05108 0.05473 0.05571 Eigenvalues --- 0.05597 0.05684 0.05808 0.05892 0.06528 Eigenvalues --- 0.06762 0.07901 0.08908 0.09277 0.12394 Eigenvalues --- 0.13728 0.15010 0.15237 0.15912 0.15967 Eigenvalues --- 0.15997 0.16002 0.16005 0.16006 0.16010 Eigenvalues --- 0.16057 0.16101 0.16251 0.16518 0.17102 Eigenvalues --- 0.17825 0.18503 0.19590 0.20701 0.21928 Eigenvalues --- 0.22483 0.22578 0.23193 0.23520 0.23969 Eigenvalues --- 0.24003 0.24331 0.24619 0.24694 0.24970 Eigenvalues --- 0.25054 0.25616 0.25852 0.26255 0.26491 Eigenvalues --- 0.27418 0.28327 0.29238 0.30401 0.31703 Eigenvalues --- 0.31934 0.32856 0.33446 0.34361 0.34444 Eigenvalues --- 0.34515 0.34548 0.34599 0.34831 0.35184 Eigenvalues --- 0.35379 0.35400 0.35456 0.35477 0.35501 Eigenvalues --- 0.35550 0.35617 0.35861 0.35969 0.36366 Eigenvalues --- 0.38218 0.40871 0.41128 0.41751 0.42208 Eigenvalues --- 0.42840 0.43315 0.44581 0.45382 0.45766 Eigenvalues --- 0.46401 0.46997 0.47099 0.47534 0.47604 Eigenvalues --- 0.47755 0.48408 0.49899 0.51428 0.52021 Eigenvalues --- 0.53251 0.54273 0.55339 0.56632 0.61029 Eigenvalues --- 0.63406 0.65357 1.25539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-7.66556786D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.26696404D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86956 -0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92019 -0.00000 0.00000 -0.00000 -0.00000 1.92019 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 0.00000 0.00000 1.90526 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 -0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 -0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14048 0.00000 0.00000 0.00000 0.00000 3.14048 D5 -2.80481 0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 0.00000 0.00000 -0.72555 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10596 D12 -3.11945 -0.00000 0.00000 -0.00000 -0.00000 -3.11946 D13 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12777 D14 -2.06823 0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01047 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12058 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13712 -0.00000 0.00000 -0.00000 -0.00000 -3.13712 D24 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92454 -0.00000 0.00000 -0.00000 -0.00000 -0.92454 D31 1.24659 -0.00000 0.00000 -0.00000 -0.00000 1.24659 D32 -2.98885 -0.00000 0.00000 -0.00000 -0.00000 -2.98886 D33 -2.99464 -0.00000 0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82351 -0.00000 0.00000 -0.00000 -0.00000 -0.82351 D35 1.22423 -0.00000 0.00000 -0.00000 -0.00000 1.22423 D36 1.17167 -0.00000 0.00000 -0.00000 -0.00000 1.17166 D37 -2.94039 -0.00000 0.00000 -0.00000 -0.00000 -2.94039 D38 -0.89265 -0.00000 0.00000 -0.00000 -0.00000 -0.89265 D39 1.15748 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92715 -0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01310 D52 -0.98933 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06325 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92717 -0.00000 0.00000 -0.00001 -0.00001 1.92716 D64 -1.24576 -0.00000 0.00000 -0.00001 -0.00001 -1.24577 D65 -2.17268 -0.00000 0.00000 -0.00001 -0.00001 -2.17269 D66 0.93758 -0.00000 0.00000 -0.00001 -0.00001 0.93757 D67 -0.11053 -0.00000 0.00000 -0.00001 -0.00001 -0.11054 D68 2.99973 -0.00000 0.00000 -0.00001 -0.00001 2.99972 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D87 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D90 0.02134 0.00000 0.00000 0.00000 0.00000 0.02134 D91 0.01990 0.00000 0.00000 -0.00000 -0.00000 0.01990 D92 -3.12137 -0.00000 0.00000 -0.00000 -0.00000 -3.12137 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00215 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00198 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13989 D112 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.338460D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751644 -1.713749 2.562428 2 9 0 -3.569253 -1.143987 1.731336 3 9 0 -7.010162 -1.112404 -1.439029 4 8 0 -0.873667 0.291299 -1.257999 5 7 0 -2.131492 2.040654 0.731722 6 7 0 1.550477 -1.017439 0.229466 7 7 0 -1.824217 2.743520 -0.380922 8 7 0 -3.485778 3.761310 0.752681 9 7 0 8.661961 0.927476 -1.671032 10 6 0 -1.561459 -0.209426 -0.138593 11 6 0 -0.886581 -1.561859 0.255932 12 6 0 -1.438717 0.801552 1.026255 13 6 0 -3.038260 -0.457409 -0.476345 14 6 0 -0.805182 -2.513020 -0.941193 15 6 0 0.478587 -1.382879 0.865903 16 6 0 -3.968997 -0.908075 0.461417 17 6 0 -3.519360 -0.241648 -1.770113 18 6 0 2.652349 -0.968139 1.054875 19 6 0 -5.304109 -1.135628 0.170087 20 6 0 -4.850922 -0.455898 -2.113857 21 6 0 -3.122997 2.659212 1.391483 22 6 0 2.404351 -1.315380 2.360720 23 6 0 -5.722292 -0.899868 -1.131314 24 6 0 3.949173 -0.565483 0.491097 25 6 0 -2.666675 3.762970 -0.324895 26 6 0 5.113451 -0.519625 1.274035 27 6 0 4.035012 -0.215495 -0.865067 28 6 0 6.325591 -0.136937 0.724160 29 6 0 5.242200 0.168809 -1.426862 30 6 0 6.397490 0.210498 -0.633526 31 6 0 7.645539 0.605651 -1.205369 32 1 0 -1.526735 -2.011915 1.020651 33 1 0 -0.380815 1.026761 1.183446 34 1 0 -1.859981 0.400818 1.948019 35 1 0 -0.152243 -2.099627 -1.711256 36 1 0 -1.796748 -2.677375 -1.370581 37 1 0 -0.403599 -3.479032 -0.624259 38 1 0 -1.072810 1.246489 -1.314422 39 1 0 -2.815683 0.097173 -2.521978 40 1 0 -5.988982 -1.484051 0.933891 41 1 0 -5.210738 -0.284906 -3.122166 42 1 0 -3.536332 2.282119 2.316593 43 1 0 3.087458 -1.360481 3.196791 44 1 0 -2.681068 4.529551 -1.087637 45 1 0 5.079852 -0.785811 2.325201 46 1 0 3.137112 -0.249273 -1.471500 47 1 0 7.218659 -0.105655 1.339044 48 1 0 5.296542 0.437429 -2.476540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753223 4.678896 0.000000 4 O 4.610588 4.273448 6.297596 0.000000 5 N 5.075382 3.634326 6.201239 2.932806 0.000000 6 N 2.562361 5.336972 8.722238 3.130786 4.812597 7 N 5.930060 4.755996 6.548417 2.772399 1.351449 8 N 7.155920 5.002666 6.401403 4.786119 2.189792 9 N 9.352613 12.863501 15.806023 9.565747 11.113550 10 C 3.861211 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090011 6.369706 2.392979 3.841130 12 C 3.672090 2.970092 6.386067 2.407791 1.449849 13 C 5.017560 2.372172 4.139056 2.420126 2.919242 14 C 3.916363 4.081269 6.380544 2.822988 5.029283 15 C 1.749924 4.146210 7.840104 3.023644 4.307098 16 C 5.229514 1.352089 3.591953 3.738443 3.484895 17 C 6.259351 3.616193 3.612967 2.746995 3.659817 18 C 2.537978 6.260740 9.980205 4.400950 5.660600 19 C 6.536793 2.333944 2.345295 4.868713 4.524346 20 C 7.405307 4.111162 2.355570 4.136345 4.661050 21 C 5.958753 3.844342 6.111214 4.205502 1.342007 22 C 1.711966 6.009114 10.154425 5.140228 5.872858 23 C 7.497865 3.590255 1.341071 4.994406 5.001141 24 C 3.979085 7.641963 11.141433 5.201269 6.619995 25 C 7.072198 5.396384 6.623930 4.017220 2.090271 26 C 4.702261 8.717128 12.437608 6.550907 7.703137 27 C 4.977248 8.088774 11.096384 4.950390 6.757641 28 C 6.077373 9.996825 13.545229 7.479416 8.732938 29 C 6.294725 9.451950 12.319173 6.119424 7.907883 30 C 6.767010 10.332627 13.496816 7.298371 8.829320 31 C 8.191563 11.724208 14.757909 8.525167 10.069850 32 H 2.767127 2.330290 6.076769 3.305078 4.107618 33 H 3.270237 3.895955 7.443228 2.597010 2.072897 34 H 3.416062 2.314085 6.347149 3.356093 2.059650 35 H 4.385236 4.943748 6.933957 2.538192 5.198796 36 H 4.784500 3.887795 5.443666 3.110912 5.176053 37 H 3.821752 4.585044 7.064803 3.852010 5.940642 38 H 5.207841 4.606870 6.389996 0.977358 2.436844 39 H 6.469656 4.494334 4.497723 2.325243 3.851207 40 H 6.938366 2.570340 2.609920 5.841463 5.229211 41 H 8.360993 5.195092 2.599159 4.755767 5.453663 42 H 5.866356 3.475890 6.139624 4.881686 2.131595 43 H 2.446067 6.819548 11.113699 6.185794 6.699383 44 H 8.005328 6.397228 7.120126 4.610694 3.131567 45 H 4.432915 8.676865 12.666670 7.031634 7.907690 46 H 4.909962 7.485587 10.183969 4.052672 6.152734 47 H 6.775317 10.844864 14.532398 8.508111 9.612533 48 H 7.118628 9.940293 12.447223 6.291079 8.248573 6 7 8 9 10 6 N 0.000000 7 N 5.089788 0.000000 8 N 6.962332 2.254271 0.000000 9 N 7.613658 10.720183 12.707185 0.000000 10 C 3.236124 2.974501 4.501568 10.399963 0.000000 11 C 2.497268 4.452082 5.944638 10.054085 1.562109 12 C 3.588716 2.428991 3.609082 10.455377 1.547260 13 C 4.676357 3.424755 4.416827 11.842312 1.535094 14 C 3.025943 5.383636 7.030079 10.099330 2.553951 15 C 1.299056 4.887192 6.495513 8.873634 2.558865 16 C 5.525429 4.317842 4.703349 12.940544 2.577666 17 C 5.504854 3.703321 4.731732 12.237697 2.548778 18 C 1.377625 5.989789 7.754716 6.865811 4.444794 19 C 6.855862 5.240329 5.256020 14.237177 3.867888 20 C 6.839912 4.732893 5.278778 13.590725 3.844864 21 C 6.058829 2.198944 1.324499 12.298908 3.606746 22 C 2.315191 6.470862 7.940541 7.774516 4.816362 23 C 7.399913 5.388167 5.502545 14.509900 4.332982 24 C 2.454884 6.711330 8.606280 5.395748 5.557909 25 C 6.398750 1.323689 1.353553 11.755428 4.127486 26 C 3.746162 7.843356 9.620029 4.833160 6.829800 27 C 2.830906 6.581848 8.659929 4.833696 5.643429 28 C 4.880750 8.714219 10.557467 3.511202 7.934429 29 C 4.216566 7.593246 9.686799 3.511404 6.934874 30 C 5.074063 8.606769 10.592867 2.591969 7.985372 31 C 6.468613 9.743022 11.734495 1.163411 9.304364 32 H 3.329293 4.966595 6.102441 10.940507 2.143367 33 H 2.969633 2.734578 4.159821 9.483127 2.160987 34 H 4.073831 3.303558 3.919815 11.139396 2.194416 35 H 2.799427 5.293519 7.178719 9.319612 2.834081 36 H 4.064413 5.510560 6.986968 11.066607 2.768379 37 H 3.256793 6.387293 7.988638 10.133973 3.502403 38 H 3.793494 1.917586 4.052117 9.746522 1.934177 39 H 5.279788 3.545458 4.959669 11.539056 2.710647 40 H 7.586658 6.078351 5.814867 15.074853 4.730523 41 H 7.581826 5.306063 5.861893 14.000980 4.714302 42 H 6.412395 3.228129 2.153226 12.904826 4.016947 43 H 3.359316 7.332627 8.684115 7.746323 5.836279 44 H 7.099988 2.103223 2.150471 11.915519 4.961060 45 H 4.111233 8.212518 9.824416 5.633536 7.107004 46 H 2.449648 5.895842 8.055708 5.652301 4.884138 47 H 5.847290 9.635854 11.396588 3.494429 8.904193 48 H 4.844803 7.772701 9.930015 3.495001 7.274380 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527007 2.530084 0.000000 14 C 1.531156 3.906226 3.070547 0.000000 15 C 1.505915 2.910929 3.876382 2.488147 0.000000 16 C 3.157681 3.105509 1.395984 3.814825 4.491108 17 C 3.574821 3.638271 1.397084 3.634969 4.922862 18 C 3.676253 4.457516 5.915109 4.280825 2.221027 19 C 4.438874 4.407601 2.451923 4.834511 5.829654 20 C 4.749216 4.804646 2.442783 4.687740 6.175915 21 C 4.910038 2.533988 3.634458 6.129080 5.439315 22 C 3.914220 4.585997 6.197344 4.757948 2.438770 23 C 5.074129 5.089100 2.797995 5.178453 6.532463 24 C 4.942932 5.584312 7.054916 5.333689 3.585189 25 C 5.644458 3.479006 4.239411 6.575183 6.147392 26 C 6.174396 6.688633 8.337752 6.626543 4.732203 27 C 5.224118 5.879897 7.088075 5.358348 4.123979 28 C 7.366483 7.826653 9.445932 7.698512 5.979960 29 C 6.587030 7.145124 8.358329 6.633167 5.509675 30 C 7.549177 8.031834 9.460665 7.706535 6.310353 31 C 8.923597 9.356401 10.761280 9.011691 7.720727 32 H 1.094141 2.814849 2.634805 2.149553 2.107356 33 H 2.795896 1.092971 3.466941 4.150208 2.577939 34 H 2.768171 1.089816 2.828858 4.236815 3.133919 35 H 2.167550 4.191159 3.542736 1.090972 2.748349 36 H 2.172170 4.239804 2.696157 1.092973 3.443070 37 H 2.164153 4.703090 4.011673 1.093112 2.718950 38 H 3.222966 2.410524 2.732880 3.787457 3.751563 39 H 3.767043 3.870677 2.131130 3.654327 4.951819 40 H 5.147832 5.092879 3.427757 5.607718 6.468717 41 H 5.633871 5.711211 3.427796 5.397228 7.034107 42 H 5.103300 2.873507 3.943804 6.408253 5.626392 43 H 4.947948 5.465517 7.199437 5.796887 3.498536 44 H 6.490812 4.462057 5.036966 7.289595 6.982590 45 H 6.362581 6.833646 8.594199 6.948827 4.863916 46 H 4.571325 5.318009 6.258504 4.576839 3.717025 47 H 8.305936 8.710397 10.422272 8.681987 6.876317 48 H 7.049437 7.600386 8.618030 6.949350 6.139881 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648160 6.826297 0.000000 19 C 1.385344 2.783685 8.007255 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782364 4.309035 6.828295 4.544213 4.997703 22 C 6.662794 7.301166 1.373794 8.015706 8.567353 23 C 2.368734 2.386258 8.655558 1.387120 1.386285 24 C 7.925634 7.810053 1.470282 9.276386 9.178206 25 C 4.912534 4.341969 7.251150 5.585457 5.076433 26 C 9.126999 9.158031 2.511219 10.493985 10.524762 27 C 8.142690 7.608438 2.482822 9.441259 8.976474 28 C 10.326773 10.156546 3.780605 11.685645 11.535620 29 C 9.464219 8.777883 3.762844 10.745996 10.135746 30 C 10.483996 9.992006 4.273870 11.806154 11.364957 31 C 11.830765 11.211237 5.702409 13.138391 12.574330 32 H 2.737855 3.859115 4.307596 3.969873 4.826650 33 H 4.140044 4.492531 3.632663 5.471896 5.749116 34 H 2.893292 4.121991 4.799258 4.169380 5.116495 35 H 4.550595 3.846170 4.098473 5.568704 4.994148 36 H 3.347433 3.009947 5.347783 4.129434 3.849077 37 H 4.527756 4.636981 4.296846 5.489765 5.580046 38 H 4.022891 2.899623 4.939125 5.077611 4.220349 39 H 3.352806 1.084095 6.620283 3.867723 2.148173 40 H 2.152978 3.867071 8.657563 1.083442 3.411898 41 H 3.843479 2.165798 8.929872 3.401673 1.084156 42 H 3.715672 4.803214 7.103231 4.406078 5.371571 43 H 7.581590 8.340982 2.220599 8.923559 9.593703 44 H 5.798802 4.892121 7.953634 6.368396 5.533181 45 H 9.239606 9.540134 2.745859 10.611010 10.882755 46 H 7.393712 6.663171 2.671017 8.644920 8.016483 47 H 11.250678 11.179911 4.655730 12.619312 12.558662 48 H 9.812859 8.870192 4.630148 11.038702 10.193164 21 22 23 24 25 21 C 0.000000 22 C 6.876655 0.000000 23 C 5.078177 8.854901 0.000000 24 C 7.824637 2.538564 9.812301 0.000000 25 C 2.091044 7.662732 5.632864 7.948005 0.000000 26 C 8.829376 3.025448 11.106017 1.403795 9.023722 27 C 8.036980 3.778161 9.784898 1.403225 7.812334 28 C 9.876213 4.409442 12.213776 2.425971 9.857517 29 C 9.171788 4.960038 11.020413 2.426864 8.756862 30 C 10.036759 5.219096 12.180715 2.803780 9.740349 31 C 11.265972 6.624002 13.452545 4.232337 10.820613 32 H 4.950252 4.211221 4.844615 5.688424 6.038150 33 H 3.198083 3.824754 6.131997 4.665124 3.871316 34 H 2.646750 4.615212 5.107986 6.066517 4.137748 35 H 6.410843 4.871571 5.727232 4.901588 6.527970 36 H 6.153624 5.781597 4.315863 6.398557 6.582421 37 H 7.009734 4.634228 5.932763 5.355316 7.593268 38 H 3.677088 5.671021 5.124261 5.635907 3.138829 39 H 4.687607 7.285932 3.372894 7.435120 4.276382 40 H 5.058645 8.515417 2.162745 9.990333 6.336679 41 H 5.779232 9.439995 2.145544 9.850805 5.539159 42 H 1.081145 6.945189 5.176053 8.214259 3.150664 43 H 7.614908 1.080595 9.826309 2.948789 8.471250 44 H 3.136798 8.480322 6.223306 8.509516 1.081494 45 H 8.945767 2.727638 11.342258 2.165852 9.366061 46 H 7.472946 4.044679 8.889771 2.147375 7.148198 47 H 10.705003 5.068019 13.198547 3.408812 10.744988 48 H 9.528198 5.902219 11.180907 3.410001 8.893909 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403278 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141343 8.078520 7.520928 8.394568 33 H 5.708457 5.023857 6.822098 6.258442 7.064920 34 H 7.066132 6.560810 8.294010 7.866678 8.653694 35 H 6.255870 4.668950 7.193451 5.858899 7.028313 36 H 7.707187 6.350261 8.764368 7.592807 8.719438 37 H 6.542129 5.514520 7.633468 6.769487 7.737411 38 H 6.934630 5.331900 7.797822 6.407292 7.572469 39 H 8.812566 7.055150 9.703356 8.132275 9.405406 40 H 11.149432 10.262842 12.389811 11.595023 12.599721 41 H 11.223661 9.517521 12.161538 10.599238 11.882328 42 H 9.151800 8.584071 10.278385 9.774567 10.567669 43 H 2.916964 4.325222 4.253995 5.325393 5.300530 44 H 9.582599 8.226222 10.304301 9.050377 10.063829 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872975 2.146667 3.397595 47 H 2.146508 3.873729 1.084726 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794766 0.000000 33 H 8.384876 3.251644 0.000000 34 H 10.017022 2.606213 1.778850 0.000000 35 H 8.269212 3.059450 4.266831 4.749619 0.000000 36 H 9.998117 2.496745 4.716836 4.526851 1.776020 37 H 9.044941 2.473782 4.854944 4.877591 1.774119 38 H 8.742550 4.034329 2.601246 3.460970 3.493051 39 H 10.556002 4.319707 4.530219 4.581096 3.546422 40 H 13.958634 4.494197 6.149633 4.650789 6.437643 41 H 13.028856 5.806667 6.602040 6.115928 5.556280 42 H 11.842677 4.914944 3.580116 2.546624 6.846555 43 H 6.634817 5.143028 4.667055 5.398033 5.927135 44 H 11.047610 6.969085 4.766395 5.189973 7.122489 45 H 4.580812 6.844865 5.865825 7.050648 6.737501 46 H 4.596481 5.573975 4.588335 6.089882 3.781686 47 H 2.676233 8.956401 7.684958 9.113126 8.222558 48 H 2.676185 8.049022 6.780501 8.413910 6.059008 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990482 4.822314 0.000000 39 H 3.172075 4.712614 2.411789 0.000000 40 H 4.930460 6.132233 6.056361 4.951074 0.000000 41 H 4.521868 6.288924 4.768182 2.498500 4.300607 42 H 6.420124 7.187036 4.508408 5.357714 4.702276 43 H 6.815466 5.592510 6.667471 8.347225 9.355092 44 H 7.266489 8.339004 3.662844 4.660625 7.154878 45 H 8.032711 6.783877 7.431847 9.306679 11.177762 46 H 5.499894 4.866805 4.470506 6.054692 9.518202 47 H 9.758759 8.563472 8.810087 10.753448 13.285552 48 H 7.825593 7.159694 6.524856 8.119485 11.945132 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485521 7.610380 0.000000 44 H 5.806680 4.167878 9.291109 0.000000 45 H 11.654225 9.146086 2.249344 10.006619 0.000000 46 H 8.509558 8.080374 4.798978 7.538948 4.298494 47 H 13.206985 11.060149 4.700280 11.197255 2.451451 48 H 10.551850 10.217469 6.348167 9.072859 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478871 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741432 0.0622860 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2513203498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2794 2556. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1151. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 3374 2809. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000370 -0.000003161 -0.000002011 2 9 0.000000314 -0.000002302 -0.000000758 3 9 -0.000000146 0.000001435 -0.000000220 4 8 -0.000000169 0.000001488 0.000000572 5 7 0.000000041 -0.000000917 0.000002842 6 7 0.000000266 -0.000000189 -0.000001313 7 7 -0.000000259 0.000000319 0.000003813 8 7 -0.000000170 -0.000000991 0.000005272 9 7 -0.000000261 0.000002426 -0.000000014 10 6 -0.000000021 0.000000090 0.000000129 11 6 0.000000034 -0.000000356 -0.000001718 12 6 0.000000073 -0.000001294 0.000001355 13 6 -0.000000038 0.000000416 -0.000000054 14 6 -0.000000022 0.000001072 -0.000002874 15 6 0.000000304 -0.000001084 -0.000001604 16 6 0.000000047 -0.000000796 -0.000000408 17 6 -0.000000248 0.000001986 0.000000328 18 6 0.000000087 -0.000001185 -0.000001597 19 6 0.000000090 -0.000000460 -0.000000503 20 6 -0.000000321 0.000002344 0.000000281 21 6 0.000000169 -0.000002042 0.000003907 22 6 0.000000431 -0.000002823 -0.000001935 23 6 -0.000000109 0.000001129 -0.000000185 24 6 0.000000071 -0.000000459 -0.000001139 25 6 -0.000000058 0.000000163 0.000005047 26 6 0.000000134 -0.000001385 -0.000001284 27 6 -0.000000143 0.000001208 -0.000000709 28 6 0.000000111 -0.000000669 -0.000000846 29 6 -0.000000331 0.000001947 -0.000000477 30 6 -0.000000107 0.000001048 -0.000000567 31 6 -0.000000148 0.000001809 -0.000000276 32 1 0.000000224 -0.000001348 -0.000002125 33 1 0.000000104 -0.000001506 0.000001429 34 1 0.000000276 -0.000002500 0.000000882 35 1 -0.000000154 0.000002074 -0.000002437 36 1 -0.000000081 0.000001583 -0.000002905 37 1 0.000000059 0.000000726 -0.000004093 38 1 -0.000000237 0.000001548 0.000001777 39 1 -0.000000377 0.000002935 0.000000646 40 1 0.000000197 -0.000001434 -0.000000836 41 1 -0.000000440 0.000003579 0.000000519 42 1 0.000000219 -0.000003016 0.000003465 43 1 0.000000502 -0.000003828 -0.000001999 44 1 -0.000000373 0.000001218 0.000006045 45 1 0.000000412 -0.000002642 -0.000001603 46 1 -0.000000166 0.000001922 -0.000000623 47 1 0.000000221 -0.000001348 -0.000001052 48 1 -0.000000375 0.000003269 -0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006045 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000032 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 49 DE= 1.55D-11 DEPred=-1.34D-12 R=-1.16D+01 Trust test=-1.16D+01 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00045 0.00200 0.00326 0.00368 0.00511 Eigenvalues --- 0.00533 0.00986 0.01273 0.01360 0.01485 Eigenvalues --- 0.01783 0.01796 0.01871 0.01994 0.02061 Eigenvalues --- 0.02118 0.02131 0.02146 0.02160 0.02169 Eigenvalues --- 0.02176 0.02187 0.02201 0.02212 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02281 0.02384 Eigenvalues --- 0.02458 0.02505 0.02927 0.03795 0.04072 Eigenvalues --- 0.04726 0.04895 0.05107 0.05480 0.05572 Eigenvalues --- 0.05598 0.05685 0.05819 0.05893 0.06535 Eigenvalues --- 0.06764 0.07901 0.08909 0.09276 0.12388 Eigenvalues --- 0.13720 0.15010 0.15216 0.15912 0.15965 Eigenvalues --- 0.15996 0.16002 0.16005 0.16006 0.16010 Eigenvalues --- 0.16056 0.16100 0.16250 0.16516 0.17108 Eigenvalues --- 0.17818 0.18480 0.19587 0.20708 0.21922 Eigenvalues --- 0.22481 0.22576 0.23176 0.23509 0.23962 Eigenvalues --- 0.23994 0.24324 0.24619 0.24689 0.24970 Eigenvalues --- 0.25055 0.25621 0.25854 0.26253 0.26508 Eigenvalues --- 0.27418 0.28334 0.29241 0.30420 0.31706 Eigenvalues --- 0.31951 0.32865 0.33458 0.34359 0.34443 Eigenvalues --- 0.34515 0.34550 0.34596 0.34831 0.35181 Eigenvalues --- 0.35379 0.35399 0.35457 0.35476 0.35501 Eigenvalues --- 0.35551 0.35617 0.35862 0.35968 0.36361 Eigenvalues --- 0.38241 0.40865 0.41120 0.41754 0.42203 Eigenvalues --- 0.42841 0.43319 0.44574 0.45385 0.45761 Eigenvalues --- 0.46401 0.46999 0.47106 0.47535 0.47605 Eigenvalues --- 0.47755 0.48414 0.49916 0.51420 0.52024 Eigenvalues --- 0.53253 0.54311 0.55339 0.56629 0.61027 Eigenvalues --- 0.63381 0.65328 1.25535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.26537829D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.50456532D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 -0.00000 -0.00000 1.85445 A18 1.92019 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 -0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 0.00000 0.00000 1.90526 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14048 -0.00000 0.00000 -0.00001 -0.00001 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72555 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00001 0.00001 -0.98121 D11 1.10596 0.00000 0.00000 0.00001 0.00001 1.10597 D12 -3.11946 0.00000 0.00000 0.00001 0.00001 -3.11945 D13 2.12777 0.00000 0.00000 0.00001 0.00001 2.12778 D14 -2.06823 0.00000 0.00000 0.00001 0.00001 -2.06823 D15 -0.01047 0.00000 0.00000 0.00001 0.00001 -0.01046 D16 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 0.00000 -0.00000 -0.00000 0.03300 D20 -0.00835 -0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12058 -0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13712 0.00000 0.00000 0.00001 0.00001 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00001 0.00001 -0.92453 D31 1.24659 0.00000 0.00000 0.00001 0.00001 1.24660 D32 -2.98886 0.00000 0.00000 0.00001 0.00001 -2.98885 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82351 0.00000 0.00000 0.00001 0.00001 -0.82350 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22424 D36 1.17166 0.00000 0.00000 0.00001 0.00001 1.17167 D37 -2.94039 0.00000 0.00000 0.00001 0.00001 -2.94038 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89264 D39 1.15748 0.00000 0.00000 -0.00000 -0.00000 1.15748 D40 -0.92715 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01310 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 -0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 -0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92716 0.00000 0.00000 0.00003 0.00003 1.92719 D64 -1.24577 0.00000 0.00000 0.00003 0.00003 -1.24574 D65 -2.17269 0.00000 0.00000 0.00003 0.00003 -2.17266 D66 0.93757 0.00000 0.00000 0.00003 0.00003 0.93760 D67 -0.11054 0.00000 0.00000 0.00003 0.00003 -0.11051 D68 2.99972 0.00000 0.00000 0.00003 0.00003 2.99975 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13866 0.00000 0.00000 0.00001 0.00001 3.13867 D87 -3.14053 -0.00000 0.00000 -0.00001 -0.00001 -3.14054 D88 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12057 -0.00000 0.00000 0.00005 0.00005 -3.12051 D90 0.02134 0.00000 0.00000 0.00006 0.00006 0.02140 D91 0.01990 0.00000 0.00000 0.00006 0.00006 0.01996 D92 -3.12137 0.00000 0.00000 0.00006 0.00006 -3.12131 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00001 0.00001 -3.14101 D102 0.00198 0.00000 0.00000 0.00001 0.00001 0.00199 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13993 -0.00000 0.00000 0.00001 0.00001 -3.13992 D105 3.14126 -0.00000 0.00000 -0.00001 -0.00001 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D121 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000375 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-8.758520D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751641 -1.713803 2.562424 2 9 0 -3.569245 -1.143950 1.731355 3 9 0 -7.010177 -1.112387 -1.438984 4 8 0 -0.873667 0.291259 -1.258025 5 7 0 -2.131456 2.040656 0.731683 6 7 0 1.550469 -1.017449 0.229473 7 7 0 -1.824187 2.743499 -0.380977 8 7 0 -3.485721 3.761329 0.752632 9 7 0 8.661926 0.927580 -1.670998 10 6 0 -1.561455 -0.209443 -0.138605 11 6 0 -0.886588 -1.561877 0.255934 12 6 0 -1.438693 0.801550 1.026228 13 6 0 -3.038261 -0.457416 -0.476342 14 6 0 -0.805196 -2.513051 -0.941181 15 6 0 0.478581 -1.382903 0.865905 16 6 0 -3.968996 -0.908056 0.461435 17 6 0 -3.519369 -0.241674 -1.770110 18 6 0 2.652342 -0.968163 1.054879 19 6 0 -5.304112 -1.135600 0.170119 20 6 0 -4.850936 -0.455916 -2.113840 21 6 0 -3.122945 2.659237 1.391447 22 6 0 2.404348 -1.315429 2.360718 23 6 0 -5.722302 -0.899858 -1.131282 24 6 0 3.949162 -0.565487 0.491107 25 6 0 -2.666631 3.762961 -0.324955 26 6 0 5.113456 -0.519702 1.274026 27 6 0 4.034980 -0.215401 -0.865034 28 6 0 6.325590 -0.136987 0.724157 29 6 0 5.242162 0.168930 -1.426822 30 6 0 6.397467 0.210548 -0.633504 31 6 0 7.645510 0.605730 -1.205341 32 1 0 -1.526747 -2.011920 1.020657 33 1 0 -0.380787 1.026749 1.183407 34 1 0 -1.859953 0.400834 1.948000 35 1 0 -0.152251 -2.099672 -1.711246 36 1 0 -1.796762 -2.677399 -1.370571 37 1 0 -0.403625 -3.479064 -0.624236 38 1 0 -1.072803 1.246450 -1.314461 39 1 0 -2.815694 0.097127 -2.521987 40 1 0 -5.988983 -1.484002 0.933935 41 1 0 -5.210758 -0.284938 -3.122150 42 1 0 -3.536272 2.282165 2.316570 43 1 0 3.087456 -1.360540 3.196788 44 1 0 -2.681025 4.529530 -1.087710 45 1 0 5.079874 -0.785970 2.325172 46 1 0 3.137069 -0.249125 -1.471452 47 1 0 7.218670 -0.105762 1.339027 48 1 0 5.296488 0.437628 -2.476482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753216 4.678896 0.000000 4 O 4.610610 4.273448 6.297597 0.000000 5 N 5.075414 3.634322 6.201241 2.932807 0.000000 6 N 2.562361 5.336958 8.722237 3.130783 4.812566 7 N 5.930097 4.755990 6.548414 2.772397 1.351449 8 N 7.155952 5.002663 6.401413 4.786121 2.189792 9 N 9.352613 12.863467 15.806016 9.565720 11.113456 10 C 3.861227 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369704 2.392980 3.841130 12 C 3.672120 2.970089 6.386068 2.407791 1.449849 13 C 5.017566 2.372172 4.139056 2.420126 2.919244 14 C 3.916348 4.081281 6.380553 2.822983 5.029283 15 C 1.749924 4.146202 7.840101 3.023652 4.307095 16 C 5.229512 1.352089 3.591953 3.738444 3.484895 17 C 6.259356 3.616193 3.612967 2.746996 3.659823 18 C 2.537978 6.260724 9.980202 4.400956 5.660581 19 C 6.536788 2.333944 2.345295 4.868713 4.524346 20 C 7.405308 4.111162 2.355570 4.136346 4.661056 21 C 5.958782 3.844341 6.111224 4.205505 1.342007 22 C 1.711966 6.009103 10.154420 5.140246 5.872868 23 C 7.497861 3.590255 1.341071 4.994406 5.001144 24 C 3.979086 7.641942 11.141430 5.201265 6.619952 25 C 7.072234 5.396379 6.623932 4.017220 2.090271 26 C 4.702262 8.717117 12.437611 6.550922 7.703136 27 C 4.977247 8.088738 11.096374 4.950350 6.757531 28 C 6.077374 9.996808 13.545230 7.479421 8.732915 29 C 6.294724 9.451912 12.319162 6.119381 7.907765 30 C 6.767011 10.332598 13.496810 7.298352 8.829245 31 C 8.191564 11.724176 14.757903 8.525142 10.069764 32 H 2.767123 2.330292 6.076759 3.305077 4.107621 33 H 3.270277 3.895953 7.443229 2.597010 2.072897 34 H 3.416084 2.314081 6.347150 3.356093 2.059650 35 H 4.385222 4.943759 6.933975 2.538189 5.198795 36 H 4.784488 3.887815 5.443679 3.110901 5.176054 37 H 3.821725 4.585054 7.064808 3.852008 5.940642 38 H 5.207872 4.606868 6.389995 0.977358 2.436845 39 H 6.469666 4.494333 4.497723 2.325243 3.851215 40 H 6.938357 2.570340 2.609920 5.841464 5.229210 41 H 8.360995 5.195092 2.599160 4.755767 5.453670 42 H 5.866379 3.475893 6.139641 4.881690 2.131596 43 H 2.446067 6.819536 11.113693 6.185814 6.699397 44 H 8.005366 6.397221 7.120125 4.610693 3.131566 45 H 4.432918 8.676867 12.666679 7.031669 7.907737 46 H 4.909959 7.485541 10.183952 4.052600 6.152581 47 H 6.775319 10.844854 14.532403 8.508127 9.612535 48 H 7.118627 9.940246 12.447207 6.291015 8.248416 6 7 8 9 10 6 N 0.000000 7 N 5.089763 0.000000 8 N 6.962300 2.254271 0.000000 9 N 7.613656 10.720089 12.707063 0.000000 10 C 3.236113 2.974498 4.501570 10.399932 0.000000 11 C 2.497268 4.452080 5.944638 10.054083 1.562109 12 C 3.588685 2.428991 3.609082 10.455306 1.547260 13 C 4.676351 3.424752 4.416832 11.842289 1.535094 14 C 3.025956 5.383632 7.030082 10.099355 2.553951 15 C 1.299056 4.887193 6.495509 8.873633 2.558866 16 C 5.525420 4.317837 4.703351 12.940519 2.577666 17 C 5.504853 3.703322 4.731744 12.237685 2.548779 18 C 1.377625 5.989778 7.754693 6.865810 4.444789 19 C 6.855856 5.240324 5.256024 14.237158 3.867889 20 C 6.839913 4.732893 5.278791 13.590718 3.844865 21 C 6.058795 2.198944 1.324499 12.298797 3.606749 22 C 2.315191 6.470881 7.940549 7.774517 4.816370 23 C 7.399911 5.388164 5.502554 14.509889 4.332982 24 C 2.454883 6.711295 8.606231 5.395748 5.557896 25 C 6.398722 1.323689 1.353553 11.755315 4.127485 26 C 3.746161 7.843367 9.620026 4.833160 6.829804 27 C 2.830905 6.581736 8.659802 4.833696 5.643387 28 C 4.880748 8.714206 10.557438 3.511202 7.934424 29 C 4.216564 7.593122 9.686656 3.511404 6.934831 30 C 5.074062 8.606696 10.592772 2.591969 7.985347 31 C 6.468611 9.742936 11.734384 1.163411 9.304335 32 H 3.329295 4.966594 6.102444 10.940509 2.143366 33 H 2.969593 2.734581 4.159821 9.483044 2.160987 34 H 4.073799 3.303558 3.919815 11.139325 2.194416 35 H 2.799438 5.293515 7.178722 9.319635 2.834082 36 H 4.064423 5.510552 6.986973 11.066630 2.768378 37 H 3.256816 6.387289 7.988640 10.134024 3.502403 38 H 3.793484 1.917584 4.052119 9.746474 1.934177 39 H 5.279790 3.545462 4.959682 11.539047 2.710647 40 H 7.586651 6.078345 5.814868 15.074832 4.730523 41 H 7.581829 5.306064 5.861908 14.000979 4.714303 42 H 6.412360 3.228129 2.153226 12.904714 4.016951 43 H 3.359316 7.332652 8.684129 7.746325 5.836288 44 H 7.099964 2.103223 2.150471 11.915402 4.961058 45 H 4.111233 8.212579 9.824471 5.633536 7.107027 46 H 2.449646 5.895676 8.055534 5.652301 4.884074 47 H 5.847289 9.635869 11.396589 3.494429 8.904198 48 H 4.844801 7.772529 9.929821 3.495001 7.274321 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527006 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876381 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814836 4.491104 17 C 3.574818 3.638274 1.397084 3.634970 4.922863 18 C 3.676253 4.457496 5.915105 4.280830 2.221027 19 C 4.438873 4.407600 2.451923 4.834522 5.829650 20 C 4.749214 4.804649 2.442783 4.687744 6.175915 21 C 4.910039 2.533988 3.634465 6.129084 5.439309 22 C 3.914219 4.586003 6.197346 4.757941 2.438770 23 C 5.074128 5.089101 2.797995 5.178462 6.532461 24 C 4.942932 5.584274 7.054908 5.333702 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174396 6.688629 8.337755 6.626539 4.732203 27 C 5.224117 5.879809 7.088046 5.358386 4.123977 28 C 7.366482 7.826633 9.445929 7.698515 5.979959 29 C 6.587029 7.145032 8.358298 6.633205 5.509673 30 C 7.549176 8.031774 9.460648 7.706557 6.310351 31 C 8.923595 9.356334 10.761259 9.011715 7.720726 32 H 1.094140 2.814853 2.634799 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150202 2.577934 34 H 2.768170 1.089816 2.828859 4.236816 3.133910 35 H 2.167550 4.191156 3.542746 1.090972 2.748348 36 H 2.172171 4.239805 2.696162 1.092973 3.443070 37 H 2.164153 4.703089 4.011675 1.093112 2.718951 38 H 3.222967 2.410526 2.732879 3.787452 3.751571 39 H 3.767040 3.870681 2.131130 3.654323 4.951823 40 H 5.147833 5.092878 3.427757 5.607731 6.468712 41 H 5.633868 5.711214 3.427796 5.397230 7.034109 42 H 5.103303 2.873507 3.943815 6.408261 5.626384 43 H 4.947948 5.465528 7.199440 5.796879 3.498535 44 H 6.490810 4.462057 5.036965 7.289592 6.982592 45 H 6.362582 6.833680 8.594216 6.948807 4.863917 46 H 4.571323 5.317886 6.258461 4.576898 3.717021 47 H 8.305936 8.710395 10.422277 8.681982 6.876317 48 H 7.049436 7.600268 8.617987 6.949403 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648151 6.826300 0.000000 19 C 1.385343 2.783685 8.007247 0.000000 20 C 2.759401 1.391805 8.161027 2.425656 0.000000 21 C 3.782368 4.309047 6.828269 4.544219 4.997716 22 C 6.662788 7.301172 1.373794 8.015699 8.567355 23 C 2.368734 2.386257 8.655556 1.387120 1.386284 24 C 7.925621 7.810052 1.470282 9.276376 9.178206 25 C 4.912532 4.341974 7.251135 5.585455 5.076438 26 C 9.126996 9.158041 2.511219 10.493982 10.524771 27 C 8.142661 7.608419 2.482822 9.441237 8.976462 28 C 10.326765 10.156551 3.780606 11.685639 11.535626 29 C 9.464188 8.777863 3.762843 10.745973 10.135732 30 C 10.483975 9.991998 4.273869 11.806138 11.364952 31 C 11.830742 11.211226 5.702409 13.138373 12.574324 32 H 2.737850 3.859105 4.307596 3.969866 4.826640 33 H 4.140044 4.492533 3.632639 5.471895 5.749118 34 H 2.893291 4.121993 4.799232 4.169380 5.116498 35 H 4.550609 3.846180 4.098476 5.568720 4.994162 36 H 3.347450 3.009943 5.347787 4.129452 3.849079 37 H 4.527763 4.636980 4.296857 5.489772 5.580046 38 H 4.022889 2.899623 4.939128 5.077610 4.220349 39 H 3.352806 1.084095 6.620289 3.867722 2.148173 40 H 2.152979 3.867071 8.657553 1.083442 3.411898 41 H 3.843479 2.165798 8.929877 3.401673 1.084156 42 H 3.715681 4.803229 7.103199 4.406090 5.371588 43 H 7.581584 8.340988 2.220599 8.923550 9.593706 44 H 5.798798 4.892124 7.953623 6.368392 5.533184 45 H 9.239614 9.540156 2.745860 10.611016 10.882773 46 H 7.393673 6.663138 2.671015 8.644890 8.016460 47 H 11.250676 11.179923 4.655730 12.619310 12.558673 48 H 9.812819 8.870160 4.630147 11.038671 10.193141 21 22 23 24 25 21 C 0.000000 22 C 6.876658 0.000000 23 C 5.078187 8.854898 0.000000 24 C 7.824586 2.538564 9.812297 0.000000 25 C 2.091044 7.662749 5.632866 7.947965 0.000000 26 C 8.829368 3.025450 11.106020 1.403795 9.023730 27 C 8.036861 3.778160 9.784883 1.403225 7.812212 28 C 9.876181 4.409444 12.213776 2.425971 9.857498 29 C 9.171657 4.960038 11.020397 2.426864 8.756723 30 C 10.036670 5.219097 12.180706 2.803779 9.740263 31 C 11.265870 6.624003 13.452535 4.232337 10.820511 32 H 4.950257 4.211220 4.844606 5.688424 6.038150 33 H 3.198082 3.824766 6.131997 4.665078 3.871317 34 H 2.646750 4.615210 5.107987 6.066476 4.137748 35 H 6.410846 4.871563 5.727249 4.901599 6.527969 36 H 6.153632 5.781592 4.315875 6.398567 6.582418 37 H 7.009737 4.634218 5.932767 5.355341 7.593266 38 H 3.677090 5.671044 5.124260 5.635895 3.138828 39 H 4.687620 7.285943 3.372894 7.435124 4.276390 40 H 5.058649 8.515406 2.162745 9.990320 6.336675 41 H 5.779246 9.439999 2.145544 9.850810 5.539167 42 H 1.081145 6.945185 5.176069 8.214204 3.150664 43 H 7.614916 1.080595 9.826305 2.948789 8.471273 44 H 3.136799 8.480343 6.223305 8.509479 1.081494 45 H 8.945811 2.727642 11.342269 2.165853 9.366125 46 H 7.472786 4.044677 8.889748 2.147374 7.148022 47 H 10.704997 5.068021 13.198552 3.408812 10.745000 48 H 9.528025 5.902218 11.180884 3.410001 8.893716 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520931 8.394569 33 H 5.708452 5.023748 6.822073 6.258331 7.064848 34 H 7.066120 6.560727 8.293983 7.866591 8.653633 35 H 6.255863 4.668989 7.193451 5.858937 7.028332 36 H 7.707183 6.350293 8.764370 7.592840 8.719456 37 H 6.542125 5.514589 7.633477 6.769558 7.737453 38 H 6.934648 5.331833 7.797825 6.407219 7.572432 39 H 8.812582 7.055133 9.703367 8.132256 9.405401 40 H 11.149425 10.262820 12.389801 11.594998 12.599703 41 H 11.223674 9.517514 12.161549 10.599230 11.882329 42 H 9.151783 8.583955 10.278346 9.774439 10.567578 43 H 2.916967 4.325222 4.253998 5.325393 5.300531 44 H 9.582613 8.226098 10.304288 9.050234 10.063743 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384797 3.251649 0.000000 34 H 10.016955 2.606218 1.778850 0.000000 35 H 8.269234 3.059450 4.266820 4.749617 0.000000 36 H 9.998138 2.496746 4.716832 4.526856 1.776020 37 H 9.044988 2.473780 4.854940 4.877592 1.774120 38 H 8.742506 4.034329 2.601249 3.460972 3.493048 39 H 10.555995 4.319698 4.530222 4.581099 3.546428 40 H 13.958614 4.494193 6.149632 4.650788 6.437661 41 H 13.028856 5.806656 6.602042 6.115930 5.556294 42 H 11.842573 4.914951 3.580113 2.546624 6.846561 43 H 6.634819 5.143026 4.667073 5.398034 5.927126 44 H 11.047505 6.969084 4.766397 5.189973 7.122487 45 H 4.580812 6.844863 5.865867 7.050671 6.737478 46 H 4.596481 5.573978 4.588184 6.089772 3.781752 47 H 2.676233 8.956401 7.684956 9.113116 8.222549 48 H 2.676185 8.049025 6.780361 8.413801 6.059062 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990471 4.822311 0.000000 39 H 3.172061 4.712608 2.411790 0.000000 40 H 4.930482 6.132242 6.056359 4.951074 0.000000 41 H 4.521865 6.288922 4.768182 2.498500 4.300606 42 H 6.420138 7.187042 4.508411 5.357729 4.702286 43 H 6.815459 5.592496 6.667497 8.347237 9.355079 44 H 7.266481 8.339001 3.662842 4.660631 7.154872 45 H 8.032692 6.783843 7.431897 9.306707 11.177763 46 H 5.499944 4.866908 4.470392 6.054659 9.518173 47 H 9.758753 8.563465 8.810107 10.753467 13.285546 48 H 7.825639 7.159789 6.524749 8.119452 11.945102 41 42 43 44 45 41 H 0.000000 42 H 6.242884 0.000000 43 H 10.485526 7.610378 0.000000 44 H 5.806685 4.167878 9.291137 0.000000 45 H 11.654246 9.146119 2.249350 10.006691 0.000000 46 H 8.509541 8.080223 4.798976 7.538767 4.298494 47 H 13.207001 11.060133 4.700284 11.197274 2.451451 48 H 10.551834 10.217304 6.348167 9.072655 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741425 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2524219133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1636 1437. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1449 725. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000526 -0.000003179 -0.000002089 2 9 0.000000288 -0.000002339 -0.000000693 3 9 -0.000000164 0.000001440 -0.000000242 4 8 -0.000000270 0.000001492 0.000000648 5 7 -0.000000085 -0.000001036 0.000002969 6 7 -0.000000067 -0.000000323 -0.000001321 7 7 -0.000000162 0.000000407 0.000003823 8 7 -0.000000054 -0.000001145 0.000005326 9 7 -0.000000328 0.000002389 0.000000011 10 6 -0.000000008 0.000000111 0.000000092 11 6 0.000000140 -0.000000413 -0.000001676 12 6 0.000000138 -0.000001366 0.000001244 13 6 -0.000000046 0.000000423 0.000000030 14 6 -0.000000025 0.000001142 -0.000002845 15 6 0.000000159 -0.000000972 -0.000001824 16 6 0.000000163 -0.000000699 -0.000000559 17 6 -0.000000245 0.000002003 0.000000352 18 6 0.000000278 -0.000001214 -0.000001409 19 6 -0.000000000 -0.000000482 -0.000000554 20 6 -0.000000239 0.000002370 0.000000247 21 6 0.000000125 -0.000001876 0.000003785 22 6 0.000000399 -0.000002770 -0.000001821 23 6 -0.000000143 0.000001072 -0.000000075 24 6 0.000000094 -0.000000468 -0.000001157 25 6 -0.000000206 0.000000262 0.000005006 26 6 0.000000172 -0.000001341 -0.000001300 27 6 -0.000000122 0.000001198 -0.000000656 28 6 0.000000085 -0.000000593 -0.000001048 29 6 -0.000000148 0.000001951 -0.000000417 30 6 -0.000000112 0.000001026 -0.000000546 31 6 -0.000000156 0.000001808 -0.000000277 32 1 0.000000259 -0.000001378 -0.000002117 33 1 0.000000142 -0.000001499 0.000001436 34 1 0.000000271 -0.000002496 0.000000849 35 1 -0.000000167 0.000002060 -0.000002432 36 1 -0.000000081 0.000001574 -0.000002916 37 1 0.000000071 0.000000711 -0.000004106 38 1 -0.000000246 0.000001505 0.000001842 39 1 -0.000000365 0.000002967 0.000000646 40 1 0.000000218 -0.000001439 -0.000000834 41 1 -0.000000448 0.000003580 0.000000525 42 1 0.000000236 -0.000003023 0.000003401 43 1 0.000000545 -0.000003800 -0.000001986 44 1 -0.000000372 0.000001218 0.000006077 45 1 0.000000349 -0.000002662 -0.000001562 46 1 -0.000000218 0.000001911 -0.000000672 47 1 0.000000190 -0.000001343 -0.000001071 48 1 -0.000000372 0.000003235 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001642 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 0.000000034 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 50 DE= -3.14D-11 DEPred=-8.76D-12 R= 3.58D+00 Trust test= 3.58D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00036 0.00196 0.00329 0.00370 0.00513 Eigenvalues --- 0.00536 0.00987 0.01277 0.01361 0.01486 Eigenvalues --- 0.01788 0.01798 0.01871 0.01993 0.02061 Eigenvalues --- 0.02117 0.02131 0.02146 0.02161 0.02170 Eigenvalues --- 0.02176 0.02188 0.02201 0.02213 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02281 0.02383 Eigenvalues --- 0.02458 0.02505 0.02929 0.03799 0.04161 Eigenvalues --- 0.04730 0.04903 0.05117 0.05486 0.05579 Eigenvalues --- 0.05601 0.05687 0.05832 0.05899 0.06548 Eigenvalues --- 0.06767 0.07907 0.08912 0.09277 0.12401 Eigenvalues --- 0.13725 0.15016 0.15213 0.15912 0.15964 Eigenvalues --- 0.15996 0.16002 0.16005 0.16006 0.16010 Eigenvalues --- 0.16056 0.16102 0.16252 0.16514 0.17113 Eigenvalues --- 0.17829 0.18498 0.19606 0.20704 0.21916 Eigenvalues --- 0.22479 0.22576 0.23184 0.23520 0.23964 Eigenvalues --- 0.23995 0.24326 0.24621 0.24695 0.24970 Eigenvalues --- 0.25056 0.25633 0.25856 0.26259 0.26529 Eigenvalues --- 0.27423 0.28343 0.29243 0.30412 0.31704 Eigenvalues --- 0.31957 0.32860 0.33467 0.34363 0.34444 Eigenvalues --- 0.34516 0.34549 0.34603 0.34833 0.35180 Eigenvalues --- 0.35379 0.35399 0.35458 0.35477 0.35502 Eigenvalues --- 0.35551 0.35617 0.35863 0.35968 0.36364 Eigenvalues --- 0.38236 0.40880 0.41151 0.41767 0.42205 Eigenvalues --- 0.42839 0.43318 0.44570 0.45395 0.45757 Eigenvalues --- 0.46400 0.46998 0.47113 0.47534 0.47608 Eigenvalues --- 0.47752 0.48418 0.49937 0.51415 0.52022 Eigenvalues --- 0.53245 0.54347 0.55352 0.56630 0.61032 Eigenvalues --- 0.63359 0.65333 1.25528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.39593370D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26388 0.73612 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 -0.00000 0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 0.00000 2.55387 R8 2.73982 0.00000 -0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 -0.00000 2.50294 R14 2.55784 0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 0.00000 -0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 -0.00000 0.00000 1.56321 A2 1.86956 -0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 0.00000 1.95681 A7 1.79363 0.00000 -0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 0.00000 1.79182 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 0.00000 -0.00000 1.92571 A15 1.94263 0.00000 -0.00000 0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 -0.00000 1.97257 A17 1.85445 -0.00000 0.00000 -0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 0.00000 0.00000 1.92019 A19 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 -0.00000 0.00000 1.89620 A25 1.94532 -0.00000 -0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 -0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 -0.00000 0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 0.00000 0.00000 -0.00000 0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 0.00000 -0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 -0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14048 D5 -2.80482 0.00000 0.00000 -0.00000 0.00000 -2.80482 D6 -0.72556 0.00000 0.00000 -0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 -0.00000 0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 -0.00000 0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 0.00000 -0.00000 -0.01046 D16 -0.00372 0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 0.00000 -0.00000 0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 -0.00000 -0.00000 0.03300 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 -0.00000 -0.00000 0.00000 0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 -0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00001 0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 -0.00001 0.00000 -0.00000 1.24660 D32 -2.98885 -0.00000 -0.00001 0.00000 -0.00000 -2.98885 D33 -2.99463 -0.00000 -0.00001 0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 -0.00001 0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00001 0.00000 -0.00000 1.22424 D36 1.17167 -0.00000 -0.00001 0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 -0.00001 0.00000 -0.00000 -2.94038 D38 -0.89264 -0.00000 -0.00001 0.00000 -0.00000 -0.89265 D39 1.15748 -0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 0.00000 -0.00000 0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 -0.00000 0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 -0.00000 0.00000 -0.00000 2.15723 D54 1.12786 -0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 -0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06324 -0.00000 -0.00000 0.00000 -0.00000 -3.06324 D57 -1.07253 0.00000 -0.00000 0.00000 -0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 -0.00000 0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 -0.00002 0.00001 -0.00002 1.92718 D64 -1.24574 -0.00000 -0.00002 0.00001 -0.00001 -1.24575 D65 -2.17266 -0.00000 -0.00002 0.00001 -0.00002 -2.17267 D66 0.93760 -0.00000 -0.00002 0.00001 -0.00001 0.93758 D67 -0.11051 -0.00000 -0.00002 0.00001 -0.00002 -0.11053 D68 2.99975 -0.00000 -0.00002 0.00001 -0.00001 2.99973 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 0.00000 0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 0.00000 0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13867 0.00000 -0.00000 -0.00000 -0.00001 3.13866 D87 -3.14054 0.00000 0.00001 -0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12051 -0.00000 -0.00004 -0.00001 -0.00005 -3.12056 D90 0.02140 -0.00000 -0.00004 -0.00000 -0.00005 0.02135 D91 0.01996 -0.00000 -0.00004 -0.00000 -0.00005 0.01991 D92 -3.12131 -0.00000 -0.00005 -0.00000 -0.00005 -3.12136 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 0.00000 3.14086 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 -0.00001 -0.00000 -0.00001 0.00198 D103 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00001 -0.00000 -0.00001 -3.13992 D105 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 -0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13989 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.057143D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713782 2.562422 2 9 0 -3.569248 -1.143970 1.731345 3 9 0 -7.010172 -1.112390 -1.439004 4 8 0 -0.873668 0.291280 -1.258013 5 7 0 -2.131472 2.040653 0.731705 6 7 0 1.550473 -1.017445 0.229467 7 7 0 -1.824203 2.743509 -0.380947 8 7 0 -3.485746 3.761319 0.752664 9 7 0 8.661945 0.927529 -1.671011 10 6 0 -1.561457 -0.209435 -0.138601 11 6 0 -0.886585 -1.561870 0.255929 12 6 0 -1.438703 0.801548 1.026241 13 6 0 -3.038261 -0.457412 -0.476344 14 6 0 -0.805189 -2.513034 -0.941193 15 6 0 0.478584 -1.382894 0.865900 16 6 0 -3.968997 -0.908065 0.461426 17 6 0 -3.519366 -0.241659 -1.770111 18 6 0 2.652345 -0.968153 1.054874 19 6 0 -5.304111 -1.135612 0.170104 20 6 0 -4.850931 -0.455903 -2.113847 21 6 0 -3.122967 2.659223 1.391471 22 6 0 2.404349 -1.315409 2.360716 23 6 0 -5.722299 -0.899859 -1.131296 24 6 0 3.949167 -0.565485 0.491101 25 6 0 -2.666652 3.762966 -0.324920 26 6 0 5.113448 -0.519643 1.274036 27 6 0 4.035001 -0.215467 -0.865056 28 6 0 6.325586 -0.136942 0.724165 29 6 0 5.242187 0.168850 -1.426846 30 6 0 6.397479 0.210524 -0.633513 31 6 0 7.645526 0.605691 -1.205352 32 1 0 -1.526741 -2.011921 1.020649 33 1 0 -0.380799 1.026752 1.183425 34 1 0 -1.859964 0.400823 1.948009 35 1 0 -0.152247 -2.099647 -1.711256 36 1 0 -1.796756 -2.677384 -1.370583 37 1 0 -0.403613 -3.479048 -0.624256 38 1 0 -1.072808 1.246470 -1.314442 39 1 0 -2.815691 0.097153 -2.521983 40 1 0 -5.988982 -1.484025 0.933915 41 1 0 -5.210751 -0.284916 -3.122156 42 1 0 -3.536296 2.282140 2.316588 43 1 0 3.087456 -1.360518 3.196787 44 1 0 -2.681047 4.529541 -1.087667 45 1 0 5.079853 -0.785853 2.325196 46 1 0 3.137099 -0.249234 -1.471486 47 1 0 7.218656 -0.105672 1.339047 48 1 0 5.296524 0.437494 -2.476519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753218 4.678896 0.000000 4 O 4.610600 4.273448 6.297597 0.000000 5 N 5.075397 3.634324 6.201239 2.932807 0.000000 6 N 2.562361 5.336965 8.722238 3.130785 4.812580 7 N 5.930079 4.755991 6.548413 2.772398 1.351449 8 N 7.155935 5.002664 6.401408 4.786120 2.189792 9 N 9.352613 12.863484 15.806022 9.565735 11.113502 10 C 3.861218 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392979 3.841130 12 C 3.672104 2.970090 6.386067 2.407791 1.449849 13 C 5.017562 2.372172 4.139056 2.420126 2.919243 14 C 3.916356 4.081277 6.380550 2.822984 5.029283 15 C 1.749924 4.146206 7.840103 3.023649 4.307096 16 C 5.229511 1.352089 3.591953 3.738444 3.484894 17 C 6.259353 3.616193 3.612967 2.746996 3.659820 18 C 2.537978 6.260730 9.980204 4.400953 5.660588 19 C 6.536789 2.333944 2.345295 4.868713 4.524345 20 C 7.405307 4.111162 2.355570 4.136345 4.661053 21 C 5.958766 3.844341 6.111220 4.205504 1.342007 22 C 1.711966 6.009106 10.154422 5.140238 5.872861 23 C 7.497862 3.590255 1.341071 4.994406 5.001142 24 C 3.979085 7.641951 11.141432 5.201268 6.619971 25 C 7.072216 5.396380 6.623929 4.017220 2.090271 26 C 4.702261 8.717117 12.437608 6.550911 7.703123 27 C 4.977248 8.088759 11.096383 4.950378 6.757597 28 C 6.077373 9.996812 13.545229 7.479416 8.732915 29 C 6.294724 9.451934 12.319172 6.119410 7.907834 30 C 6.767011 10.332612 13.496815 7.298363 8.829281 31 C 8.191564 11.724191 14.757909 8.525157 10.069806 32 H 2.767125 2.330292 6.076764 3.305078 4.107620 33 H 3.270257 3.895954 7.443228 2.597010 2.072897 34 H 3.416071 2.314083 6.347150 3.356093 2.059650 35 H 4.385229 4.943755 6.933969 2.538190 5.198796 36 H 4.784494 3.887807 5.443675 3.110905 5.176053 37 H 3.821739 4.585050 7.064807 3.852008 5.940642 38 H 5.207857 4.606869 6.389995 0.977358 2.436845 39 H 6.469661 4.494334 4.497723 2.325243 3.851212 40 H 6.938360 2.570340 2.609920 5.841463 5.229210 41 H 8.360994 5.195092 2.599159 4.755767 5.453667 42 H 5.866365 3.475892 6.139635 4.881689 2.131596 43 H 2.446067 6.819540 11.113695 6.185805 6.699388 44 H 8.005347 6.397223 7.120123 4.610694 3.131567 45 H 4.432916 8.676858 12.666670 7.031644 7.907690 46 H 4.909961 7.485571 10.183968 4.052651 6.152680 47 H 6.775318 10.844853 14.532397 8.508114 9.612516 48 H 7.118628 9.940275 12.447222 6.291058 8.248512 6 7 8 9 10 6 N 0.000000 7 N 5.089776 0.000000 8 N 6.962315 2.254271 0.000000 9 N 7.613657 10.720137 12.707123 0.000000 10 C 3.236118 2.974499 4.501570 10.399948 0.000000 11 C 2.497268 4.452081 5.944638 10.054085 1.562109 12 C 3.588699 2.428991 3.609082 10.455340 1.547260 13 C 4.676354 3.424753 4.416830 11.842302 1.535094 14 C 3.025950 5.383633 7.030081 10.099344 2.553951 15 C 1.299056 4.887193 6.495511 8.873634 2.558866 16 C 5.525425 4.317838 4.703349 12.940533 2.577666 17 C 5.504855 3.703320 4.731739 12.237694 2.548779 18 C 1.377625 5.989783 7.754702 6.865811 4.444791 19 C 6.855860 5.240324 5.256021 14.237169 3.867889 20 C 6.839914 4.732892 5.278785 13.590725 3.844864 21 C 6.058810 2.198944 1.324499 12.298850 3.606748 22 C 2.315191 6.470871 7.940542 7.774516 4.816365 23 C 7.399913 5.388164 5.502550 14.509897 4.332982 24 C 2.454884 6.711312 8.606253 5.395748 5.557902 25 C 6.398736 1.323689 1.353553 11.755372 4.127486 26 C 3.746161 7.843349 9.620011 4.833160 6.829797 27 C 2.830906 6.581806 8.659878 4.833696 5.643413 28 C 4.880749 8.714202 10.557437 3.511202 7.934423 29 C 4.216565 7.593196 9.686739 3.511404 6.934857 30 C 5.074063 8.606733 10.592818 2.591969 7.985360 31 C 6.468613 9.742980 11.734438 1.163411 9.304350 32 H 3.329294 4.966595 6.102443 10.940508 2.143366 33 H 2.969611 2.734580 4.159821 9.483083 2.160987 34 H 4.073813 3.303558 3.919815 11.139358 2.194416 35 H 2.799433 5.293517 7.178722 9.319625 2.834082 36 H 4.064418 5.510555 6.986971 11.066620 2.768378 37 H 3.256805 6.387291 7.988639 10.134000 3.502403 38 H 3.793490 1.917585 4.052119 9.746500 1.934177 39 H 5.279790 3.545459 4.959677 11.539055 2.710647 40 H 7.586655 6.078346 5.814867 15.074843 4.730523 41 H 7.581829 5.306062 5.861902 14.000984 4.714302 42 H 6.412375 3.228129 2.153226 12.904766 4.016950 43 H 3.359316 7.332640 8.684120 7.746324 5.836283 44 H 7.099976 2.103223 2.150471 11.915463 4.961059 45 H 4.111234 8.212527 9.824415 5.633536 7.107008 46 H 2.449647 5.895786 8.055647 5.652301 4.884117 47 H 5.847289 9.635844 11.396565 3.494430 8.904190 48 H 4.844802 7.772636 9.929940 3.495001 7.274358 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070550 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814832 4.491106 17 C 3.574819 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457504 5.915107 4.280828 2.221027 19 C 4.438874 4.407601 2.451923 4.834519 5.829652 20 C 4.749215 4.804647 2.442783 4.687743 6.175916 21 C 4.910039 2.533987 3.634462 6.129083 5.439311 22 C 3.914219 4.585998 6.197344 4.757945 2.438770 23 C 5.074129 5.089101 2.797995 5.178459 6.532462 24 C 4.942932 5.584290 7.054912 5.333696 3.585189 25 C 5.644457 3.479006 4.239411 6.575181 6.147392 26 C 6.174396 6.688620 8.337750 6.626546 4.732203 27 C 5.224118 5.879861 7.088066 5.358363 4.123978 28 C 7.366482 7.826634 9.445928 7.698518 5.979960 29 C 6.587030 7.145085 8.358318 6.633183 5.509674 30 C 7.549177 8.031802 9.460658 7.706547 6.310352 31 C 8.923596 9.356366 10.761271 9.011705 7.720727 32 H 1.094141 2.814852 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577936 34 H 2.768170 1.089816 2.828859 4.236815 3.133913 35 H 2.167550 4.191157 3.542742 1.090972 2.748348 36 H 2.172170 4.239804 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732879 3.787454 3.751568 39 H 3.767041 3.870680 2.131130 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607727 6.468714 41 H 5.633869 5.711213 3.427796 5.397229 7.034108 42 H 5.103302 2.873507 3.943812 6.408258 5.626387 43 H 4.947948 5.465521 7.199438 5.796884 3.498535 44 H 6.490811 4.462057 5.036965 7.289593 6.982591 45 H 6.362582 6.833645 8.594201 6.948826 4.863917 46 H 4.571324 5.317964 6.258492 4.576859 3.717023 47 H 8.305936 8.710382 10.422270 8.681991 6.876317 48 H 7.049437 7.600339 8.618016 6.949370 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648155 6.826299 0.000000 19 C 1.385344 2.783685 8.007250 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782366 4.309043 6.828278 4.544216 4.997711 22 C 6.662789 7.301169 1.373794 8.015701 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386284 24 C 7.925627 7.810053 1.470282 9.276381 9.178207 25 C 4.912532 4.341971 7.251141 5.585454 5.076434 26 C 9.126994 9.158034 2.511219 10.493980 10.524764 27 C 8.142679 7.608434 2.482822 9.441252 8.976473 28 C 10.326766 10.156547 3.780605 11.685640 11.535622 29 C 9.464207 8.777879 3.762844 10.745989 10.135744 30 C 10.483986 9.992004 4.273870 11.806147 11.364957 31 C 11.830754 11.211234 5.702409 13.138383 12.574330 32 H 2.737853 3.859109 4.307596 3.969870 4.826644 33 H 4.140044 4.492532 3.632648 5.471896 5.749117 34 H 2.893292 4.121992 4.799241 4.169380 5.116497 35 H 4.550604 3.846177 4.098475 5.568714 4.994157 36 H 3.347444 3.009945 5.347786 4.129445 3.849079 37 H 4.527761 4.636980 4.296854 5.489770 5.580047 38 H 4.022890 2.899623 4.939127 5.077610 4.220348 39 H 3.352806 1.084095 6.620287 3.867723 2.148173 40 H 2.152978 3.867071 8.657557 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715678 4.803224 7.103211 4.406086 5.371583 43 H 7.581586 8.340985 2.220599 8.923553 9.593704 44 H 5.798799 4.892122 7.953628 6.368392 5.533181 45 H 9.239603 9.540140 2.745860 10.611007 10.882759 46 H 7.393700 6.663164 2.671016 8.644912 8.016481 47 H 11.250672 11.179914 4.655730 12.619306 12.558665 48 H 9.812845 8.870185 4.630148 11.038693 10.193161 21 22 23 24 25 21 C 0.000000 22 C 6.876653 0.000000 23 C 5.078183 8.854898 0.000000 24 C 7.824608 2.538564 9.812300 0.000000 25 C 2.091044 7.662739 5.632864 7.947984 0.000000 26 C 8.829355 3.025448 11.106016 1.403795 9.023711 27 C 8.036931 3.778161 9.784895 1.403225 7.812287 28 C 9.876183 4.409442 12.213775 2.425971 9.857495 29 C 9.171732 4.960038 11.020410 2.426864 8.756806 30 C 10.036712 5.219097 12.180712 2.803780 9.740306 31 C 11.265919 6.624002 13.452543 4.232337 10.820562 32 H 4.950255 4.211220 4.844610 5.688424 6.038150 33 H 3.198082 3.824759 6.131997 4.665098 3.871317 34 H 2.646750 4.615208 5.107987 6.066493 4.137748 35 H 6.410845 4.871567 5.727243 4.901595 6.527970 36 H 6.153629 5.781595 4.315871 6.398563 6.582419 37 H 7.009736 4.634224 5.932766 5.355330 7.593267 38 H 3.677089 5.671033 5.124260 5.635902 3.138829 39 H 4.687615 7.285937 3.372894 7.435123 4.276387 40 H 5.058647 8.515409 2.162745 9.990326 6.336675 41 H 5.779241 9.439997 2.145544 9.850809 5.539162 42 H 1.081145 6.945183 5.176064 8.214227 3.150664 43 H 7.614909 1.080595 9.826306 2.948789 8.471261 44 H 3.136799 8.480332 6.223303 8.509497 1.081494 45 H 8.945762 2.727639 11.342258 2.165853 9.366067 46 H 7.472889 4.044678 8.889768 2.147374 7.148139 47 H 10.704978 5.068020 13.198546 3.408812 10.744974 48 H 9.528130 5.902219 11.180903 3.410001 8.893836 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141344 8.078520 7.520929 8.394569 33 H 5.708441 5.023810 6.822074 6.258393 7.064881 34 H 7.066115 6.560774 8.293986 7.866639 8.653661 35 H 6.255872 4.668965 7.193456 5.858915 7.028324 36 H 7.707190 6.350274 8.764374 7.592821 8.719448 37 H 6.542137 5.514548 7.633481 6.769517 7.737434 38 H 6.934633 5.331877 7.797818 6.407265 7.572452 39 H 8.812573 7.055148 9.703360 8.132272 9.405406 40 H 11.149425 10.262835 12.389803 11.595014 12.599713 41 H 11.223667 9.517524 12.161544 10.599240 11.882332 42 H 9.151774 8.584022 10.278350 9.774510 10.567619 43 H 2.916965 4.325222 4.253996 5.325393 5.300530 44 H 9.582592 8.226176 10.304282 9.050321 10.063787 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872975 2.146667 3.397595 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384834 3.251647 0.000000 34 H 10.016986 2.606217 1.778850 0.000000 35 H 8.269224 3.059450 4.266824 4.749618 0.000000 36 H 9.998128 2.496746 4.716833 4.526854 1.776020 37 H 9.044966 2.473781 4.854942 4.877592 1.774120 38 H 8.742530 4.034329 2.601248 3.460971 3.493049 39 H 10.556002 4.319701 4.530221 4.581098 3.546426 40 H 13.958624 4.494195 6.149632 4.650788 6.437654 41 H 13.028860 5.806661 6.602041 6.115929 5.556289 42 H 11.842621 4.914949 3.580114 2.546624 6.846559 43 H 6.634817 5.143026 4.667063 5.398030 5.927131 44 H 11.047559 6.969085 4.766396 5.189973 7.122488 45 H 4.580812 6.844865 5.865825 7.050641 6.737498 46 H 4.596481 5.573976 4.588278 6.089841 3.781708 47 H 2.676233 8.956401 7.684941 9.113106 8.222560 48 H 2.676185 8.049023 6.780443 8.413865 6.059028 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990474 4.822312 0.000000 39 H 3.172066 4.712610 2.411789 0.000000 40 H 4.930475 6.132239 6.056359 4.951074 0.000000 41 H 4.521867 6.288923 4.768181 2.498500 4.300607 42 H 6.420133 7.187040 4.508410 5.357724 4.702282 43 H 6.815462 5.592504 6.667485 8.347231 9.355083 44 H 7.266484 8.339002 3.662843 4.660628 7.154873 45 H 8.032709 6.783875 7.431859 9.306689 11.177756 46 H 5.499911 4.866841 4.470470 6.054687 9.518194 47 H 9.758762 8.563481 8.810088 10.753455 13.285544 48 H 7.825611 7.159731 6.524818 8.119478 11.945122 41 42 43 44 45 41 H 0.000000 42 H 6.242877 0.000000 43 H 10.485524 7.610374 0.000000 44 H 5.806681 4.167879 9.291123 0.000000 45 H 11.654232 9.146075 2.249346 10.006629 0.000000 46 H 8.509558 8.080319 4.798977 7.538888 4.298494 47 H 13.206991 11.060118 4.700281 11.197244 2.451451 48 H 10.551851 10.217402 6.348167 9.072784 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478871 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741429 0.0622862 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2518719912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2103 110. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2913 1151. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000480 -0.000003145 -0.000002108 2 9 0.000000295 -0.000002308 -0.000000798 3 9 -0.000000170 0.000001434 -0.000000237 4 8 -0.000000219 0.000001497 0.000000621 5 7 0.000000086 -0.000001070 0.000002851 6 7 0.000000007 -0.000000250 -0.000001339 7 7 -0.000000235 0.000000379 0.000003820 8 7 -0.000000034 -0.000001031 0.000005158 9 7 -0.000000304 0.000002415 0.000000007 10 6 0.000000004 0.000000092 0.000000052 11 6 0.000000142 -0.000000401 -0.000001648 12 6 0.000000103 -0.000001329 0.000001284 13 6 -0.000000050 0.000000419 0.000000047 14 6 -0.000000033 0.000001107 -0.000002837 15 6 0.000000144 -0.000001044 -0.000001717 16 6 0.000000153 -0.000000760 -0.000000393 17 6 -0.000000272 0.000001997 0.000000300 18 6 0.000000251 -0.000001210 -0.000001422 19 6 0.000000050 -0.000000467 -0.000000525 20 6 -0.000000266 0.000002361 0.000000254 21 6 0.000000090 -0.000001862 0.000003826 22 6 0.000000399 -0.000002804 -0.000001846 23 6 -0.000000126 0.000001103 -0.000000147 24 6 0.000000092 -0.000000462 -0.000001151 25 6 -0.000000243 0.000000240 0.000005152 26 6 0.000000205 -0.000001366 -0.000001286 27 6 -0.000000117 0.000001212 -0.000000687 28 6 0.000000111 -0.000000637 -0.000001006 29 6 -0.000000201 0.000001983 -0.000000445 30 6 -0.000000123 0.000001021 -0.000000518 31 6 -0.000000159 0.000001802 -0.000000279 32 1 0.000000232 -0.000001351 -0.000002134 33 1 0.000000136 -0.000001503 0.000001433 34 1 0.000000256 -0.000002515 0.000000887 35 1 -0.000000153 0.000002072 -0.000002447 36 1 -0.000000091 0.000001576 -0.000002919 37 1 0.000000066 0.000000718 -0.000004100 38 1 -0.000000249 0.000001521 0.000001822 39 1 -0.000000368 0.000002950 0.000000644 40 1 0.000000203 -0.000001436 -0.000000833 41 1 -0.000000439 0.000003575 0.000000534 42 1 0.000000217 -0.000003046 0.000003467 43 1 0.000000532 -0.000003811 -0.000002004 44 1 -0.000000363 0.000001177 0.000006095 45 1 0.000000357 -0.000002675 -0.000001587 46 1 -0.000000218 0.000001931 -0.000000660 47 1 0.000000196 -0.000001357 -0.000001078 48 1 -0.000000375 0.000003258 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006095 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000020 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 51 DE= -1.41D-11 DEPred=-2.06D-11 R= 6.85D-01 Trust test= 6.85D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00050 0.00199 0.00318 0.00358 0.00510 Eigenvalues --- 0.00532 0.00986 0.01268 0.01362 0.01484 Eigenvalues --- 0.01783 0.01796 0.01869 0.01991 0.02061 Eigenvalues --- 0.02117 0.02131 0.02146 0.02161 0.02170 Eigenvalues --- 0.02176 0.02188 0.02201 0.02213 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02281 0.02379 Eigenvalues --- 0.02457 0.02505 0.02923 0.03793 0.04085 Eigenvalues --- 0.04730 0.04894 0.05109 0.05492 0.05578 Eigenvalues --- 0.05602 0.05688 0.05842 0.05901 0.06548 Eigenvalues --- 0.06770 0.07904 0.08909 0.09275 0.12382 Eigenvalues --- 0.13737 0.15025 0.15177 0.15910 0.15961 Eigenvalues --- 0.15996 0.16002 0.16005 0.16007 0.16010 Eigenvalues --- 0.16056 0.16102 0.16252 0.16512 0.17121 Eigenvalues --- 0.17806 0.18474 0.19608 0.20728 0.21908 Eigenvalues --- 0.22478 0.22574 0.23152 0.23496 0.23967 Eigenvalues --- 0.23990 0.24315 0.24618 0.24690 0.24970 Eigenvalues --- 0.25056 0.25638 0.25856 0.26264 0.26545 Eigenvalues --- 0.27417 0.28353 0.29243 0.30384 0.31707 Eigenvalues --- 0.31974 0.32871 0.33483 0.34359 0.34443 Eigenvalues --- 0.34514 0.34548 0.34597 0.34832 0.35180 Eigenvalues --- 0.35379 0.35399 0.35459 0.35476 0.35503 Eigenvalues --- 0.35551 0.35617 0.35862 0.35965 0.36365 Eigenvalues --- 0.38258 0.40860 0.41133 0.41765 0.42204 Eigenvalues --- 0.42838 0.43318 0.44573 0.45386 0.45748 Eigenvalues --- 0.46398 0.47001 0.47113 0.47535 0.47608 Eigenvalues --- 0.47749 0.48417 0.49928 0.51408 0.52027 Eigenvalues --- 0.53240 0.54351 0.55351 0.56627 0.61030 Eigenvalues --- 0.63329 0.65336 1.25524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-7.82758478D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56982 0.43018 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 -0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 -0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 -0.00000 0.00000 0.00000 1.56321 A2 1.86956 -0.00000 -0.00000 0.00000 0.00000 1.86956 A3 2.09797 0.00000 -0.00000 0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 -0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 0.00000 -0.00000 0.00000 0.00000 1.85446 A18 1.92019 -0.00000 -0.00000 0.00000 -0.00000 1.92018 A19 1.89867 0.00000 -0.00000 0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94532 0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 -0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 -0.00000 -0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 -0.00000 0.00000 -0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 0.00000 -0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 -0.00000 0.00000 0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 -0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 0.00000 2.12541 A64 2.08616 0.00000 -0.00000 0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 -0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 0.00000 -0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 0.00000 2.09829 A75 2.09139 0.00000 -0.00000 0.00000 0.00000 2.09139 A76 2.09843 0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14048 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80482 -0.00000 -0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 -0.00000 0.00000 0.00000 -0.72555 D7 1.39687 0.00000 -0.00000 0.00000 0.00000 1.39688 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00000 -0.00000 -3.11946 D13 2.12778 0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 0.00000 0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 -0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 0.00000 -3.13711 D24 0.00594 0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92454 0.00000 0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00000 -0.00000 1.24659 D32 -2.98885 0.00000 0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00000 -0.00000 -0.82351 D35 1.22424 0.00000 0.00000 -0.00000 -0.00000 1.22423 D36 1.17167 0.00000 0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00000 -0.00000 -2.94039 D38 -0.89265 0.00000 0.00000 -0.00000 -0.00000 -0.89265 D39 1.15748 -0.00000 -0.00000 -0.00000 -0.00000 1.15748 D40 -0.92715 -0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98933 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92718 0.00000 0.00001 -0.00001 -0.00000 1.92718 D64 -1.24575 0.00000 0.00001 -0.00001 -0.00000 -1.24575 D65 -2.17267 0.00000 0.00001 -0.00001 -0.00000 -2.17267 D66 0.93758 0.00000 0.00001 -0.00001 -0.00000 0.93758 D67 -0.11053 0.00000 0.00001 -0.00001 -0.00000 -0.11053 D68 2.99973 0.00000 0.00001 -0.00001 -0.00000 2.99973 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 0.00000 -0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13866 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12056 0.00000 0.00002 0.00000 0.00002 -3.12054 D90 0.02135 0.00000 0.00002 0.00000 0.00002 0.02138 D91 0.01991 0.00000 0.00002 0.00000 0.00003 0.01994 D92 -3.12136 0.00000 0.00002 0.00000 0.00002 -3.12133 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D102 0.00198 0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13989 0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 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=-5.343051D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713774 2.562428 2 9 0 -3.569251 -1.143969 1.731346 3 9 0 -7.010169 -1.112395 -1.439009 4 8 0 -0.873667 0.291278 -1.258011 5 7 0 -2.131474 2.040655 0.731702 6 7 0 1.550473 -1.017445 0.229470 7 7 0 -1.824200 2.743509 -0.380950 8 7 0 -3.485749 3.761319 0.752654 9 7 0 8.661942 0.927529 -1.671017 10 6 0 -1.561457 -0.209435 -0.138598 11 6 0 -0.886584 -1.561869 0.255935 12 6 0 -1.438705 0.801550 1.026242 13 6 0 -3.038261 -0.457413 -0.476343 14 6 0 -0.805189 -2.513036 -0.941185 15 6 0 0.478584 -1.382891 0.865905 16 6 0 -3.968997 -0.908066 0.461426 17 6 0 -3.519363 -0.241662 -1.770111 18 6 0 2.652346 -0.968151 1.054877 19 6 0 -5.304111 -1.135614 0.170102 20 6 0 -4.850928 -0.455907 -2.113849 21 6 0 -3.122972 2.659225 1.391463 22 6 0 2.404350 -1.315402 2.360720 23 6 0 -5.722297 -0.899863 -1.131299 24 6 0 3.949167 -0.565485 0.491102 25 6 0 -2.666651 3.762965 -0.324927 26 6 0 5.113455 -0.519668 1.274029 27 6 0 4.034994 -0.215443 -0.865049 28 6 0 6.325591 -0.136967 0.724156 29 6 0 5.242179 0.168875 -1.426841 30 6 0 6.397478 0.210524 -0.633516 31 6 0 7.645524 0.605691 -1.205356 32 1 0 -1.526741 -2.011918 1.020656 33 1 0 -0.380802 1.026754 1.183428 34 1 0 -1.859968 0.400826 1.948010 35 1 0 -0.152248 -2.099650 -1.711250 36 1 0 -1.796755 -2.677389 -1.370574 37 1 0 -0.403611 -3.479048 -0.624246 38 1 0 -1.072805 1.246468 -1.314440 39 1 0 -2.815687 0.097150 -2.521982 40 1 0 -5.988983 -1.484027 0.933912 41 1 0 -5.210746 -0.284922 -3.122159 42 1 0 -3.536304 2.282142 2.316579 43 1 0 3.087458 -1.360507 3.196791 44 1 0 -2.681043 4.529540 -1.087675 45 1 0 5.079866 -0.785900 2.325184 46 1 0 3.137088 -0.249190 -1.471473 47 1 0 7.218666 -0.105717 1.339032 48 1 0 5.296512 0.437538 -2.476509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753221 4.678896 0.000000 4 O 4.610598 4.273448 6.297596 0.000000 5 N 5.075397 3.634326 6.201240 2.932806 0.000000 6 N 2.562361 5.336966 8.722238 3.130784 4.812581 7 N 5.930077 4.755994 6.548416 2.772398 1.351449 8 N 7.155936 5.002666 6.401407 4.786119 2.189792 9 N 9.352613 12.863486 15.806018 9.565732 11.113502 10 C 3.861219 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369706 2.392979 3.841130 12 C 3.672105 2.970091 6.386067 2.407791 1.449849 13 C 5.017564 2.372172 4.139056 2.420126 2.919243 14 C 3.916356 4.081275 6.380549 2.822985 5.029282 15 C 1.749924 4.146207 7.840103 3.023647 4.307096 16 C 5.229514 1.352089 3.591953 3.738443 3.484895 17 C 6.259354 3.616193 3.612967 2.746995 3.659819 18 C 2.537978 6.260734 9.980204 4.400952 5.660590 19 C 6.536792 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661052 21 C 5.958768 3.844343 6.111218 4.205503 1.342007 22 C 1.711966 6.009110 10.154424 5.140236 5.872863 23 C 7.497864 3.590255 1.341071 4.994405 5.001142 24 C 3.979085 7.641954 11.141431 5.201266 6.619973 25 C 7.072215 5.396384 6.623932 4.017219 2.090271 26 C 4.702261 8.717125 12.437610 6.550915 7.703139 27 C 4.977247 8.088756 11.096377 4.950368 6.757582 28 C 6.077373 9.996819 13.545230 7.479418 8.732929 29 C 6.294724 9.451931 12.319166 6.119400 7.907821 30 C 6.767011 10.332614 13.496812 7.298360 8.829282 31 C 8.191564 11.724193 14.757905 8.525154 10.069806 32 H 2.767125 2.330292 6.076766 3.305078 4.107620 33 H 3.270255 3.895955 7.443228 2.597010 2.072897 34 H 3.416074 2.314084 6.347149 3.356093 2.059650 35 H 4.385229 4.943753 6.933965 2.538190 5.198795 36 H 4.784494 3.887804 5.443673 3.110907 5.176054 37 H 3.821739 4.585050 7.064807 3.852009 5.940642 38 H 5.207855 4.606869 6.389996 0.977358 2.436843 39 H 6.469661 4.494334 4.497723 2.325242 3.851210 40 H 6.938364 2.570340 2.609920 5.841463 5.229211 41 H 8.360995 5.195092 2.599159 4.755766 5.453665 42 H 5.866369 3.475892 6.139630 4.881687 2.131596 43 H 2.446067 6.819544 11.113697 6.185803 6.699389 44 H 8.005346 6.397226 7.120126 4.610693 3.131567 45 H 4.432916 8.676870 12.666676 7.031653 7.907718 46 H 4.909960 7.485563 10.183958 4.052632 6.152651 47 H 6.775318 10.844862 14.532401 8.508119 9.612538 48 H 7.118628 9.940269 12.447212 6.291044 8.248489 6 7 8 9 10 6 N 0.000000 7 N 5.089775 0.000000 8 N 6.962316 2.254271 0.000000 9 N 7.613657 10.720133 12.707122 0.000000 10 C 3.236119 2.974500 4.501569 10.399947 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588701 2.428991 3.609082 10.455341 1.547260 13 C 4.676354 3.424755 4.416829 11.842300 1.535094 14 C 3.025949 5.383634 7.030081 10.099342 2.553951 15 C 1.299056 4.887192 6.495511 8.873633 2.558866 16 C 5.525425 4.317841 4.703350 12.940532 2.577666 17 C 5.504853 3.703322 4.731737 12.237689 2.548778 18 C 1.377625 5.989782 7.754704 6.865811 4.444791 19 C 6.855860 5.240328 5.256022 14.237167 3.867889 20 C 6.839912 4.732894 5.278783 13.590719 3.844864 21 C 6.058813 2.198944 1.324499 12.298852 3.606747 22 C 2.315191 6.470870 7.940545 7.774516 4.816366 23 C 7.399912 5.388167 5.502549 14.509893 4.332982 24 C 2.454883 6.711311 8.606255 5.395748 5.557902 25 C 6.398735 1.323689 1.353553 11.755368 4.127486 26 C 3.746161 7.843363 9.620031 4.833160 6.829803 27 C 2.830905 6.581786 8.659860 4.833696 5.643406 28 C 4.880749 8.714213 10.557455 3.511202 7.934427 29 C 4.216565 7.593178 9.686723 3.511404 6.934851 30 C 5.074062 8.606730 10.592818 2.591969 7.985359 31 C 6.468612 9.742977 11.734438 1.163411 9.304349 32 H 3.329294 4.966596 6.102443 10.940508 2.143367 33 H 2.969614 2.734579 4.159821 9.483086 2.160987 34 H 4.073817 3.303558 3.919815 11.139362 2.194416 35 H 2.799432 5.293516 7.178720 9.319624 2.834081 36 H 4.064418 5.510557 6.986970 11.066619 2.768379 37 H 3.256803 6.387291 7.988639 10.133998 3.502403 38 H 3.793488 1.917584 4.052117 9.746496 1.934177 39 H 5.279788 3.545460 4.959674 11.539049 2.710647 40 H 7.586655 6.078350 5.814868 15.074843 4.730523 41 H 7.581827 5.306064 5.861899 14.000976 4.714302 42 H 6.412379 3.228129 2.153226 12.904771 4.016948 43 H 3.359316 7.332637 8.684121 7.746324 5.836283 44 H 7.099975 2.103223 2.150471 11.915456 4.961060 45 H 4.111233 8.212552 9.824450 5.633536 7.107018 46 H 2.449647 5.895750 8.055613 5.652301 4.884103 47 H 5.847289 9.635864 11.396593 3.494429 8.904197 48 H 4.844802 7.772607 9.929911 3.495001 7.274348 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531156 3.906225 3.070550 0.000000 15 C 1.505916 2.910926 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814831 4.491107 17 C 3.574820 3.638272 1.397084 3.634970 4.922862 18 C 3.676253 4.457506 5.915107 4.280827 2.221027 19 C 4.438874 4.407601 2.451923 4.834517 5.829653 20 C 4.749215 4.804647 2.442783 4.687742 6.175915 21 C 4.910039 2.533988 3.634461 6.129082 5.439312 22 C 3.914220 4.586000 6.197345 4.757945 2.438770 23 C 5.074129 5.089101 2.797995 5.178457 6.532462 24 C 4.942932 5.584293 7.054912 5.333695 3.585189 25 C 5.644457 3.479006 4.239412 6.575182 6.147392 26 C 6.174396 6.688633 8.337754 6.626540 4.732203 27 C 5.224118 5.879851 7.088059 5.358368 4.123978 28 C 7.366482 7.826645 9.445931 7.698512 5.979960 29 C 6.587029 7.145076 8.358311 6.633187 5.509674 30 C 7.549176 8.031804 9.460656 7.706546 6.310352 31 C 8.923596 9.356368 10.761269 9.011703 7.720726 32 H 1.094141 2.814851 2.634803 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150205 2.577937 34 H 2.768171 1.089816 2.828858 4.236815 3.133916 35 H 2.167550 4.191157 3.542740 1.090972 2.748348 36 H 2.172171 4.239804 2.696159 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222966 2.410524 2.732880 3.787454 3.751565 39 H 3.767041 3.870678 2.131130 3.654325 4.951820 40 H 5.147833 5.092879 3.427757 5.607724 6.468715 41 H 5.633870 5.711212 3.427796 5.397229 7.034108 42 H 5.103302 2.873507 3.943808 6.408257 5.626389 43 H 4.947948 5.465522 7.199439 5.796884 3.498536 44 H 6.490812 4.462057 5.036967 7.289593 6.982590 45 H 6.362581 6.833668 8.594209 6.948815 4.863916 46 H 4.571324 5.317943 6.258480 4.576871 3.717023 47 H 8.305936 8.710399 10.422276 8.681983 6.876317 48 H 7.049436 7.600324 8.618006 6.949378 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648156 6.826298 0.000000 19 C 1.385344 2.783685 8.007252 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782366 4.309039 6.828282 4.544215 4.997708 22 C 6.662792 7.301169 1.373794 8.015704 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925628 7.810051 1.470282 9.276381 9.178205 25 C 4.912534 4.341971 7.251141 5.585457 5.076435 26 C 9.126999 9.158036 2.511219 10.493985 10.524766 27 C 8.142674 7.608426 2.482822 9.441247 8.976466 28 C 10.326770 10.156548 3.780605 11.685643 11.535622 29 C 9.464203 8.777870 3.762844 10.745984 10.135736 30 C 10.483986 9.992000 4.273870 11.806146 11.364953 31 C 11.830754 11.211230 5.702409 13.138382 12.574325 32 H 2.737854 3.859111 4.307596 3.969871 4.826646 33 H 4.140044 4.492532 3.632652 5.471896 5.749117 34 H 2.893291 4.121991 4.799246 4.169380 5.116496 35 H 4.550601 3.846174 4.098475 5.568711 4.994154 36 H 3.347441 3.009946 5.347785 4.129443 3.849079 37 H 4.527760 4.636981 4.296851 5.489770 5.580047 38 H 4.022890 2.899623 4.939125 5.077611 4.220349 39 H 3.352806 1.084095 6.620285 3.867723 2.148173 40 H 2.152978 3.867071 8.657559 1.083442 3.411898 41 H 3.843479 2.165798 8.929874 3.401673 1.084156 42 H 3.715676 4.803219 7.103217 4.406083 5.371577 43 H 7.581588 8.340984 2.220599 8.923556 9.593704 44 H 5.798802 4.892123 7.953627 6.368396 5.533183 45 H 9.239612 9.540145 2.745860 10.611015 10.882764 46 H 7.393691 6.663151 2.671016 8.644903 8.016469 47 H 11.250679 11.179917 4.655730 12.619312 12.558667 48 H 9.812837 8.870173 4.630147 11.038685 10.193149 21 22 23 24 25 21 C 0.000000 22 C 6.876657 0.000000 23 C 5.078181 8.854900 0.000000 24 C 7.824612 2.538564 9.812299 0.000000 25 C 2.091044 7.662739 5.632866 7.947983 0.000000 26 C 8.829375 3.025448 11.106019 1.403794 9.023727 27 C 8.036917 3.778161 9.784889 1.403225 7.812267 28 C 9.876200 4.409443 12.213776 2.425971 9.857508 29 C 9.171719 4.960038 11.020403 2.426864 8.756786 30 C 10.036715 5.219097 12.180710 2.803780 9.740303 31 C 11.265921 6.624002 13.452539 4.232337 10.820559 32 H 4.950255 4.211221 4.844612 5.688424 6.038151 33 H 3.198083 3.824759 6.131997 4.665102 3.871317 34 H 2.646750 4.615212 5.107986 6.066498 4.137748 35 H 6.410843 4.871568 5.727240 4.901594 6.527969 36 H 6.153628 5.781595 4.315869 6.398562 6.582420 37 H 7.009736 4.634224 5.932766 5.355327 7.593267 38 H 3.677087 5.671030 5.124261 5.635899 3.138828 39 H 4.687611 7.285936 3.372894 7.435120 4.276385 40 H 5.058647 8.515413 2.162745 9.990327 6.336679 41 H 5.779237 9.439997 2.145544 9.850806 5.539162 42 H 1.081145 6.945189 5.176059 8.214233 3.150664 43 H 7.614912 1.080595 9.826308 2.948789 8.471259 44 H 3.136799 8.480331 6.223307 8.509495 1.081494 45 H 8.945796 2.727640 11.342265 2.165852 9.366098 46 H 7.472859 4.044678 8.889757 2.147374 7.148101 47 H 10.705005 5.068020 13.198550 3.408812 10.744997 48 H 9.528106 5.902219 11.180893 3.410001 8.893803 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141344 8.078519 7.520929 8.394568 33 H 5.708457 5.023800 6.822088 6.258385 7.064885 34 H 7.066130 6.560768 8.293999 7.866634 8.653665 35 H 6.255866 4.668971 7.193450 5.858920 7.028323 36 H 7.707184 6.350278 8.764368 7.592824 8.719447 37 H 6.542124 5.514556 7.633470 6.769524 7.737431 38 H 6.934639 5.331862 7.797822 6.407251 7.572448 39 H 8.812573 7.055138 9.703360 8.132262 9.405401 40 H 11.149430 10.262831 12.389807 11.595010 12.599712 41 H 11.223667 9.517515 12.161543 10.599231 11.882327 42 H 9.151796 8.584011 10.278369 9.774501 10.567625 43 H 2.916965 4.325222 4.253996 5.325393 5.300530 44 H 9.582607 8.226153 10.304295 9.050298 10.063782 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872975 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384837 3.251646 0.000000 34 H 10.016989 2.606216 1.778850 0.000000 35 H 8.269223 3.059450 4.266826 4.749618 0.000000 36 H 9.998127 2.496746 4.716834 4.526853 1.776020 37 H 9.044963 2.473781 4.854942 4.877592 1.774120 38 H 8.742526 4.034329 2.601247 3.460970 3.493049 39 H 10.555996 4.319703 4.530220 4.581097 3.546424 40 H 13.958624 4.494197 6.149633 4.650788 6.437651 41 H 13.028853 5.806663 6.602040 6.115928 5.556286 42 H 11.842626 4.914948 3.580115 2.546624 6.846557 43 H 6.634818 5.143027 4.667062 5.398034 5.927131 44 H 11.047553 6.969086 4.766396 5.189974 7.122487 45 H 4.580813 6.844864 5.865851 7.050665 6.737488 46 H 4.596481 5.573977 4.588255 6.089824 3.781722 47 H 2.676233 8.956401 7.684961 9.113125 8.222552 48 H 2.676185 8.049023 6.780428 8.413853 6.059037 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990477 4.822312 0.000000 39 H 3.172070 4.712611 2.411790 0.000000 40 H 4.930471 6.132238 6.056360 4.951074 0.000000 41 H 4.521867 6.288924 4.768182 2.498500 4.300607 42 H 6.420130 7.187039 4.508408 5.357719 4.702280 43 H 6.815463 5.592504 6.667481 8.347230 9.355087 44 H 7.266486 8.339002 3.662842 4.660628 7.154877 45 H 8.032700 6.783855 7.431873 9.306693 11.177765 46 H 5.499921 4.866860 4.470442 6.054671 9.518186 47 H 9.758754 8.563465 8.810097 10.753457 13.285551 48 H 7.825618 7.159743 6.524797 8.119464 11.945115 41 42 43 44 45 41 H 0.000000 42 H 6.242871 0.000000 43 H 10.485523 7.610380 0.000000 44 H 5.806683 4.167878 9.291120 0.000000 45 H 11.654236 9.146111 2.249347 10.006659 0.000000 46 H 8.509546 8.080293 4.798977 7.538847 4.298494 47 H 13.206992 11.060147 4.700282 11.197266 2.451451 48 H 10.551838 10.217382 6.348167 9.072746 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741428 0.0622862 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2518946415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3145. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 4.46D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000404 -0.000003130 -0.000002081 2 9 0.000000319 -0.000002301 -0.000000787 3 9 -0.000000151 0.000001429 -0.000000224 4 8 -0.000000144 0.000001470 0.000000576 5 7 -0.000000013 -0.000000999 0.000002978 6 7 0.000000151 -0.000000208 -0.000001356 7 7 -0.000000120 0.000000332 0.000003660 8 7 -0.000000037 -0.000001161 0.000005266 9 7 -0.000000305 0.000002402 0.000000002 10 6 -0.000000030 0.000000059 0.000000085 11 6 0.000000073 -0.000000371 -0.000001667 12 6 0.000000110 -0.000001360 0.000001341 13 6 -0.000000062 0.000000424 -0.000000014 14 6 -0.000000025 0.000001075 -0.000002864 15 6 0.000000216 -0.000001098 -0.000001610 16 6 0.000000072 -0.000000793 -0.000000408 17 6 -0.000000244 0.000001987 0.000000334 18 6 0.000000137 -0.000001186 -0.000001508 19 6 0.000000124 -0.000000466 -0.000000472 20 6 -0.000000302 0.000002355 0.000000265 21 6 0.000000045 -0.000001834 0.000003857 22 6 0.000000419 -0.000002842 -0.000001863 23 6 -0.000000143 0.000001126 -0.000000191 24 6 0.000000104 -0.000000444 -0.000001156 25 6 -0.000000248 0.000000279 0.000005181 26 6 0.000000183 -0.000001369 -0.000001252 27 6 -0.000000128 0.000001206 -0.000000743 28 6 0.000000109 -0.000000671 -0.000000822 29 6 -0.000000340 0.000001940 -0.000000503 30 6 -0.000000168 0.000001020 -0.000000548 31 6 -0.000000033 0.000001858 -0.000000322 32 1 0.000000231 -0.000001328 -0.000002140 33 1 0.000000122 -0.000001490 0.000001432 34 1 0.000000262 -0.000002495 0.000000885 35 1 -0.000000154 0.000002074 -0.000002442 36 1 -0.000000078 0.000001583 -0.000002908 37 1 0.000000055 0.000000732 -0.000004095 38 1 -0.000000250 0.000001576 0.000001774 39 1 -0.000000376 0.000002942 0.000000646 40 1 0.000000191 -0.000001439 -0.000000840 41 1 -0.000000446 0.000003581 0.000000517 42 1 0.000000248 -0.000003018 0.000003414 43 1 0.000000513 -0.000003823 -0.000002011 44 1 -0.000000350 0.000001177 0.000006062 45 1 0.000000387 -0.000002631 -0.000001603 46 1 -0.000000182 0.000001910 -0.000000641 47 1 0.000000221 -0.000001331 -0.000001058 48 1 -0.000000365 0.000003248 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006062 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000026 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 52 DE= 2.86D-11 DEPred=-5.34D-12 R=-5.36D+00 Trust test=-5.36D+00 RLast= 5.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00037 0.00198 0.00331 0.00373 0.00514 Eigenvalues --- 0.00534 0.00986 0.01277 0.01362 0.01486 Eigenvalues --- 0.01790 0.01799 0.01870 0.01989 0.02061 Eigenvalues --- 0.02117 0.02131 0.02146 0.02161 0.02170 Eigenvalues --- 0.02176 0.02188 0.02201 0.02213 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02282 0.02379 Eigenvalues --- 0.02457 0.02505 0.02927 0.03793 0.04138 Eigenvalues --- 0.04735 0.04901 0.05122 0.05496 0.05582 Eigenvalues --- 0.05605 0.05690 0.05852 0.05906 0.06557 Eigenvalues --- 0.06770 0.07910 0.08913 0.09276 0.12401 Eigenvalues --- 0.13724 0.15017 0.15175 0.15911 0.15959 Eigenvalues --- 0.15996 0.16002 0.16005 0.16006 0.16009 Eigenvalues --- 0.16056 0.16104 0.16255 0.16507 0.17126 Eigenvalues --- 0.17831 0.18496 0.19627 0.20699 0.21904 Eigenvalues --- 0.22476 0.22571 0.23141 0.23502 0.23953 Eigenvalues --- 0.23992 0.24316 0.24620 0.24694 0.24970 Eigenvalues --- 0.25059 0.25647 0.25856 0.26254 0.26558 Eigenvalues --- 0.27423 0.28359 0.29245 0.30413 0.31704 Eigenvalues --- 0.31965 0.32855 0.33486 0.34360 0.34443 Eigenvalues --- 0.34515 0.34549 0.34603 0.34833 0.35180 Eigenvalues --- 0.35378 0.35399 0.35460 0.35476 0.35504 Eigenvalues --- 0.35552 0.35617 0.35863 0.35966 0.36364 Eigenvalues --- 0.38243 0.40879 0.41130 0.41777 0.42204 Eigenvalues --- 0.42839 0.43315 0.44577 0.45395 0.45747 Eigenvalues --- 0.46398 0.46999 0.47110 0.47534 0.47610 Eigenvalues --- 0.47747 0.48425 0.49937 0.51397 0.52014 Eigenvalues --- 0.53238 0.54346 0.55359 0.56622 0.61043 Eigenvalues --- 0.63307 0.65323 1.25505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.04444715D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48917 0.51083 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 0.00000 -0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 -0.00000 0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86956 0.00000 -0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 0.00000 0.00000 0.00000 0.00000 1.92019 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 0.00000 -0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 0.00000 0.00000 1.90526 A27 2.14809 -0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 0.00000 -0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 0.00000 -0.00000 2.09188 A45 1.99993 0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 0.00000 2.09306 A81 2.09193 -0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 0.00000 -0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 0.00000 0.00000 -0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 -0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72555 -0.00000 -0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 -0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11946 -0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 -0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 0.00000 -0.00000 -3.12058 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 -0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 -0.00000 0.00000 0.00000 0.00000 -0.92454 D31 1.24659 0.00000 0.00000 0.00000 0.00000 1.24660 D32 -2.98885 -0.00000 0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 -0.00000 0.00000 0.00000 0.00000 -2.99464 D34 -0.82351 0.00000 0.00000 0.00000 0.00000 -0.82350 D35 1.22423 -0.00000 0.00000 0.00000 0.00000 1.22424 D36 1.17167 0.00000 0.00000 0.00000 0.00000 1.17167 D37 -2.94039 0.00000 0.00000 0.00000 0.00000 -2.94038 D38 -0.89265 0.00000 0.00000 0.00000 0.00000 -0.89264 D39 1.15748 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 -0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 -0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 -0.00000 0.00000 0.00000 0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98933 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92718 -0.00000 0.00000 0.00000 0.00000 1.92718 D64 -1.24575 -0.00000 0.00000 0.00000 0.00000 -1.24575 D65 -2.17267 -0.00000 0.00000 0.00000 0.00000 -2.17267 D66 0.93758 0.00000 0.00000 0.00000 0.00000 0.93759 D67 -0.11053 -0.00000 0.00000 0.00000 0.00000 -0.11052 D68 2.99973 0.00000 0.00000 0.00000 0.00000 2.99973 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 -0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12054 -0.00000 -0.00001 -0.00000 -0.00001 -3.12055 D90 0.02138 -0.00000 -0.00001 -0.00000 -0.00001 0.02136 D91 0.01994 -0.00000 -0.00001 -0.00000 -0.00001 0.01993 D92 -3.12133 -0.00000 -0.00001 -0.00000 -0.00001 -3.12135 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 -0.00000 0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13989 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.477263D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713785 2.562422 2 9 0 -3.569247 -1.143967 1.731347 3 9 0 -7.010173 -1.112390 -1.439000 4 8 0 -0.873668 0.291276 -1.258015 5 7 0 -2.131469 2.040654 0.731700 6 7 0 1.550472 -1.017446 0.229468 7 7 0 -1.824200 2.743507 -0.380953 8 7 0 -3.485741 3.761321 0.752658 9 7 0 8.661941 0.927540 -1.671009 10 6 0 -1.561457 -0.209437 -0.138601 11 6 0 -0.886585 -1.561871 0.255930 12 6 0 -1.438701 0.801549 1.026238 13 6 0 -3.038261 -0.457413 -0.476344 14 6 0 -0.805191 -2.513038 -0.941190 15 6 0 0.478583 -1.382896 0.865901 16 6 0 -3.968997 -0.908064 0.461428 17 6 0 -3.519366 -0.241662 -1.770111 18 6 0 2.652345 -0.968155 1.054875 19 6 0 -5.304111 -1.135610 0.170107 20 6 0 -4.850932 -0.455906 -2.113846 21 6 0 -3.122963 2.659226 1.391465 22 6 0 2.404349 -1.315412 2.360716 23 6 0 -5.722299 -0.899860 -1.131294 24 6 0 3.949166 -0.565486 0.491102 25 6 0 -2.666648 3.762965 -0.324927 26 6 0 5.113450 -0.519656 1.274033 27 6 0 4.034996 -0.215453 -0.865051 28 6 0 6.325587 -0.136952 0.724163 29 6 0 5.242181 0.168867 -1.426842 30 6 0 6.397477 0.210528 -0.633512 31 6 0 7.645523 0.605699 -1.205350 32 1 0 -1.526742 -2.011920 1.020651 33 1 0 -0.380797 1.026752 1.183422 34 1 0 -1.859963 0.400825 1.948008 35 1 0 -0.152248 -2.099652 -1.711254 36 1 0 -1.796757 -2.677388 -1.370580 37 1 0 -0.403615 -3.479051 -0.624251 38 1 0 -1.072806 1.246466 -1.314445 39 1 0 -2.815691 0.097148 -2.521983 40 1 0 -5.988982 -1.484021 0.933918 41 1 0 -5.210752 -0.284921 -3.122155 42 1 0 -3.536292 2.282145 2.316584 43 1 0 3.087457 -1.360521 3.196787 44 1 0 -2.681042 4.529539 -1.087676 45 1 0 5.079858 -0.785879 2.325190 46 1 0 3.137092 -0.249210 -1.471479 47 1 0 7.218659 -0.105693 1.339042 48 1 0 5.296516 0.437523 -2.476511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753218 4.678896 0.000000 4 O 4.610602 4.273448 6.297597 0.000000 5 N 5.075400 3.634324 6.201240 2.932807 0.000000 6 N 2.562361 5.336963 8.722238 3.130785 4.812577 7 N 5.930082 4.755992 6.548414 2.772397 1.351449 8 N 7.155939 5.002665 6.401410 4.786120 2.189792 9 N 9.352613 12.863481 15.806021 9.565732 11.113494 10 C 3.861220 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392979 3.841130 12 C 3.672107 2.970090 6.386067 2.407791 1.449849 13 C 5.017563 2.372172 4.139056 2.420126 2.919243 14 C 3.916355 4.081277 6.380551 2.822984 5.029283 15 C 1.749924 4.146205 7.840102 3.023649 4.307096 16 C 5.229512 1.352089 3.591953 3.738444 3.484895 17 C 6.259354 3.616193 3.612967 2.746996 3.659820 18 C 2.537978 6.260729 9.980203 4.400954 5.660587 19 C 6.536789 2.333944 2.345295 4.868713 4.524345 20 C 7.405307 4.111162 2.355570 4.136346 4.661053 21 C 5.958770 3.844342 6.111221 4.205504 1.342007 22 C 1.711966 6.009106 10.154422 5.140239 5.872863 23 C 7.497862 3.590255 1.341071 4.994406 5.001143 24 C 3.979085 7.641949 11.141432 5.201267 6.619968 25 C 7.072219 5.396381 6.623931 4.017220 2.090271 26 C 4.702261 8.717117 12.437609 6.550913 7.703127 27 C 4.977248 8.088754 11.096381 4.950372 6.757583 28 C 6.077373 9.996812 13.545229 7.479417 8.732916 29 C 6.294724 9.451929 12.319170 6.119404 7.907820 30 C 6.767011 10.332609 13.496814 7.298361 8.829274 31 C 8.191564 11.724189 14.757908 8.525154 10.069798 32 H 2.767124 2.330292 6.076763 3.305078 4.107620 33 H 3.270261 3.895954 7.443228 2.597010 2.072897 34 H 3.416074 2.314083 6.347149 3.356093 2.059650 35 H 4.385227 4.943756 6.933970 2.538190 5.198796 36 H 4.784493 3.887808 5.443675 3.110904 5.176053 37 H 3.821736 4.585051 7.064807 3.852008 5.940642 38 H 5.207860 4.606868 6.389995 0.977358 2.436844 39 H 6.469662 4.494333 4.497723 2.325243 3.851212 40 H 6.938360 2.570340 2.609920 5.841463 5.229210 41 H 8.360994 5.195092 2.599159 4.755767 5.453667 42 H 5.866368 3.475893 6.139636 4.881689 2.131596 43 H 2.446067 6.819539 11.113695 6.185807 6.699390 44 H 8.005351 6.397223 7.120124 4.610694 3.131567 45 H 4.432916 8.676860 12.666672 7.031650 7.907701 46 H 4.909961 7.485564 10.183964 4.052640 6.152659 47 H 6.775318 10.844853 14.532399 8.508117 9.612521 48 H 7.118628 9.940269 12.447219 6.291049 8.248492 6 7 8 9 10 6 N 0.000000 7 N 5.089773 0.000000 8 N 6.962312 2.254271 0.000000 9 N 7.613657 10.720127 12.707111 0.000000 10 C 3.236117 2.974499 4.501570 10.399945 0.000000 11 C 2.497268 4.452081 5.944638 10.054085 1.562109 12 C 3.588697 2.428991 3.609082 10.455334 1.547260 13 C 4.676354 3.424753 4.416831 11.842300 1.535094 14 C 3.025951 5.383633 7.030082 10.099346 2.553951 15 C 1.299056 4.887193 6.495511 8.873634 2.558866 16 C 5.525424 4.317839 4.703351 12.940530 2.577666 17 C 5.504854 3.703321 4.731740 12.237692 2.548779 18 C 1.377625 5.989782 7.754700 6.865811 4.444791 19 C 6.855859 5.240325 5.256023 14.237167 3.867889 20 C 6.839914 4.732892 5.278787 13.590723 3.844864 21 C 6.058808 2.198944 1.324499 12.298840 3.606748 22 C 2.315191 6.470873 7.940544 7.774517 4.816366 23 C 7.399912 5.388164 5.502551 14.509895 4.332982 24 C 2.454884 6.711309 8.606249 5.395748 5.557901 25 C 6.398733 1.323689 1.353553 11.755361 4.127486 26 C 3.746161 7.843354 9.620015 4.833161 6.829799 27 C 2.830906 6.581791 8.659862 4.833696 5.643408 28 C 4.880749 8.714204 10.557438 3.511202 7.934423 29 C 4.216565 7.593181 9.686722 3.511404 6.934852 30 C 5.074063 8.606726 10.592809 2.591969 7.985357 31 C 6.468613 9.742972 11.734427 1.163411 9.304347 32 H 3.329294 4.966595 6.102443 10.940509 2.143366 33 H 2.969608 2.734580 4.159821 9.483076 2.160987 34 H 4.073811 3.303558 3.919815 11.139352 2.194416 35 H 2.799434 5.293516 7.178722 9.319627 2.834082 36 H 4.064419 5.510555 6.986972 11.066622 2.768378 37 H 3.256807 6.387291 7.988640 10.134005 3.502403 38 H 3.793488 1.917585 4.052118 9.746495 1.934177 39 H 5.279790 3.545460 4.959678 11.539053 2.710647 40 H 7.586654 6.078347 5.814868 15.074841 4.730523 41 H 7.581829 5.306063 5.861903 14.000982 4.714302 42 H 6.412372 3.228129 2.153226 12.904756 4.016950 43 H 3.359316 7.332642 8.684122 7.746324 5.836284 44 H 7.099973 2.103223 2.150471 11.915450 4.961059 45 H 4.111234 8.212539 9.824428 5.633536 7.107012 46 H 2.449647 5.895763 8.055623 5.652301 4.884108 47 H 5.847289 9.635851 11.396571 3.494430 8.904192 48 H 4.844802 7.772614 9.929915 3.495001 7.274351 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070551 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814833 4.491106 17 C 3.574819 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457503 5.915107 4.280828 2.221027 19 C 4.438874 4.407600 2.451923 4.834519 5.829651 20 C 4.749215 4.804647 2.442783 4.687743 6.175915 21 C 4.910039 2.533987 3.634463 6.129083 5.439311 22 C 3.914219 4.585999 6.197345 4.757945 2.438770 23 C 5.074128 5.089101 2.797995 5.178459 6.532462 24 C 4.942932 5.584288 7.054911 5.333697 3.585189 25 C 5.644457 3.479006 4.239412 6.575182 6.147392 26 C 6.174396 6.688623 8.337751 6.626545 4.732203 27 C 5.224118 5.879850 7.088061 5.358368 4.123978 28 C 7.366482 7.826635 9.445929 7.698517 5.979960 29 C 6.587029 7.145074 8.358314 6.633188 5.509674 30 C 7.549177 8.031797 9.460656 7.706549 6.310352 31 C 8.923596 9.356360 10.761269 9.011707 7.720727 32 H 1.094141 2.814852 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577936 34 H 2.768170 1.089816 2.828858 4.236815 3.133913 35 H 2.167550 4.191157 3.542743 1.090972 2.748348 36 H 2.172171 4.239804 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732879 3.787454 3.751568 39 H 3.767041 3.870680 2.131130 3.654324 4.951821 40 H 5.147833 5.092878 3.427757 5.607727 6.468714 41 H 5.633869 5.711213 3.427796 5.397229 7.034108 42 H 5.103303 2.873507 3.943812 6.408259 5.626386 43 H 4.947948 5.465522 7.199439 5.796883 3.498535 44 H 6.490811 4.462057 5.036965 7.289593 6.982591 45 H 6.362582 6.833654 8.594204 6.948821 4.863917 46 H 4.571324 5.317948 6.258485 4.576868 3.717023 47 H 8.305936 8.710386 10.422272 8.681989 6.876317 48 H 7.049437 7.600324 8.618010 6.949377 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648154 6.826299 0.000000 19 C 1.385344 2.783685 8.007250 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782367 4.309043 6.828277 4.544217 4.997712 22 C 6.662789 7.301170 1.373794 8.015701 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386284 24 C 7.925626 7.810053 1.470282 9.276380 9.178207 25 C 4.912533 4.341972 7.251140 5.585455 5.076436 26 C 9.126995 9.158036 2.511219 10.493981 10.524766 27 C 8.142675 7.608431 2.482822 9.441249 8.976471 28 C 10.326766 10.156548 3.780605 11.685640 11.535623 29 C 9.464203 8.777875 3.762844 10.745985 10.135741 30 C 10.483984 9.992003 4.273870 11.806145 11.364956 31 C 11.830752 11.211232 5.702409 13.138382 12.574329 32 H 2.737853 3.859109 4.307596 3.969869 4.826644 33 H 4.140044 4.492533 3.632647 5.471896 5.749117 34 H 2.893291 4.121992 4.799240 4.169380 5.116497 35 H 4.550604 3.846177 4.098475 5.568715 4.994158 36 H 3.347445 3.009945 5.347786 4.129446 3.849079 37 H 4.527761 4.636980 4.296854 5.489770 5.580047 38 H 4.022890 2.899623 4.939127 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867723 2.148173 40 H 2.152978 3.867071 8.657556 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715679 4.803224 7.103209 4.406087 5.371583 43 H 7.581586 8.340985 2.220599 8.923553 9.593704 44 H 5.798799 4.892123 7.953627 6.368393 5.533182 45 H 9.239606 9.540143 2.745860 10.611009 10.882762 46 H 7.393694 6.663159 2.671016 8.644908 8.016476 47 H 11.250673 11.179916 4.655730 12.619308 12.558667 48 H 9.812840 8.870179 4.630148 11.038689 10.193157 21 22 23 24 25 21 C 0.000000 22 C 6.876654 0.000000 23 C 5.078184 8.854899 0.000000 24 C 7.824604 2.538564 9.812299 0.000000 25 C 2.091044 7.662741 5.632865 7.947980 0.000000 26 C 8.829359 3.025448 11.106017 1.403795 9.023716 27 C 8.036917 3.778161 9.784892 1.403225 7.812271 28 C 9.876184 4.409443 12.213775 2.425971 9.857496 29 C 9.171717 4.960038 11.020407 2.426864 8.756788 30 C 10.036704 5.219097 12.180711 2.803780 9.740297 31 C 11.265909 6.624002 13.452541 4.232337 10.820552 32 H 4.950256 4.211220 4.844610 5.688424 6.038151 33 H 3.198082 3.824760 6.131997 4.665095 3.871317 34 H 2.646750 4.615209 5.107986 6.066490 4.137748 35 H 6.410845 4.871567 5.727244 4.901595 6.527970 36 H 6.153630 5.781595 4.315871 6.398564 6.582419 37 H 7.009737 4.634223 5.932767 5.355332 7.593267 38 H 3.677089 5.671035 5.124260 5.635901 3.138828 39 H 4.687616 7.285938 3.372894 7.435123 4.276387 40 H 5.058648 8.515409 2.162745 9.990325 6.336676 41 H 5.779242 9.439998 2.145544 9.850809 5.539164 42 H 1.081145 6.945184 5.176064 8.214223 3.150664 43 H 7.614911 1.080595 9.826306 2.948789 8.471263 44 H 3.136799 8.480334 6.223305 8.509494 1.081494 45 H 8.945774 2.727640 11.342261 2.165853 9.366080 46 H 7.472867 4.044678 8.889763 2.147374 7.148114 47 H 10.704984 5.068020 13.198548 3.408812 10.744980 48 H 9.528108 5.902219 11.180899 3.410001 8.893811 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141344 8.078520 7.520930 8.394569 33 H 5.708445 5.023798 6.822075 6.258381 7.064876 34 H 7.066117 6.560765 8.293987 7.866630 8.653656 35 H 6.255870 4.668970 7.193455 5.858920 7.028326 36 H 7.707188 6.350278 8.764373 7.592825 8.719449 37 H 6.542134 5.514556 7.633479 6.769526 7.737437 38 H 6.934636 5.331868 7.797820 6.407256 7.572448 39 H 8.812575 7.055144 9.703362 8.132269 9.405405 40 H 11.149425 10.262831 12.389803 11.595011 12.599711 41 H 11.223668 9.517521 12.161545 10.599237 11.882331 42 H 9.151778 8.584008 10.278350 9.774496 10.567612 43 H 2.916965 4.325222 4.253996 5.325393 5.300530 44 H 9.582596 8.226159 10.304284 9.050302 10.063778 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146667 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384827 3.251647 0.000000 34 H 10.016980 2.606217 1.778850 0.000000 35 H 8.269226 3.059450 4.266824 4.749618 0.000000 36 H 9.998130 2.496746 4.716833 4.526854 1.776020 37 H 9.044970 2.473781 4.854942 4.877592 1.774120 38 H 8.742525 4.034329 2.601248 3.460971 3.493049 39 H 10.556001 4.319701 4.530221 4.581098 3.546427 40 H 13.958622 4.494195 6.149632 4.650788 6.437655 41 H 13.028859 5.806660 6.602041 6.115929 5.556290 42 H 11.842612 4.914950 3.580114 2.546624 6.846559 43 H 6.634818 5.143026 4.667065 5.398032 5.927130 44 H 11.047548 6.969085 4.766396 5.189973 7.122488 45 H 4.580812 6.844864 5.865835 7.050649 6.737493 46 H 4.596481 5.573976 4.588259 6.089827 3.781718 47 H 2.676233 8.956401 7.684945 9.113110 8.222558 48 H 2.676185 8.049023 6.780427 8.413852 6.059036 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990474 4.822312 0.000000 39 H 3.172066 4.712610 2.411790 0.000000 40 H 4.930476 6.132240 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300607 42 H 6.420134 7.187041 4.508410 5.357724 4.702283 43 H 6.815462 5.592502 6.667487 8.347232 9.355083 44 H 7.266484 8.339002 3.662843 4.660629 7.154874 45 H 8.032705 6.783868 7.431867 9.306693 11.177758 46 H 5.499918 4.866855 4.470453 6.054680 9.518190 47 H 9.758760 8.563477 8.810092 10.753457 13.285545 48 H 7.825617 7.159743 6.524803 8.119472 11.945118 41 42 43 44 45 41 H 0.000000 42 H 6.242878 0.000000 43 H 10.485524 7.610376 0.000000 44 H 5.806683 4.167878 9.291125 0.000000 45 H 11.654235 9.146086 2.249346 10.006643 0.000000 46 H 8.509554 8.080299 4.798977 7.538862 4.298494 47 H 13.206993 11.060123 4.700282 11.197251 2.451451 48 H 10.551847 10.217382 6.348167 9.072756 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741428 0.0622862 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2519490596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 61. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2051. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3386 3171. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.80D-09 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000474 -0.000003146 -0.000002092 2 9 0.000000300 -0.000002322 -0.000000728 3 9 -0.000000152 0.000001435 -0.000000232 4 8 -0.000000225 0.000001482 0.000000616 5 7 -0.000000004 -0.000000996 0.000002913 6 7 0.000000045 -0.000000258 -0.000001378 7 7 -0.000000182 0.000000359 0.000003790 8 7 -0.000000090 -0.000001103 0.000005279 9 7 -0.000000297 0.000002404 -0.000000000 10 6 -0.000000013 0.000000088 0.000000096 11 6 0.000000117 -0.000000382 -0.000001686 12 6 0.000000119 -0.000001351 0.000001305 13 6 -0.000000034 0.000000425 -0.000000001 14 6 -0.000000026 0.000001112 -0.000002848 15 6 0.000000171 -0.000001052 -0.000001678 16 6 0.000000109 -0.000000746 -0.000000488 17 6 -0.000000242 0.000001994 0.000000341 18 6 0.000000226 -0.000001207 -0.000001427 19 6 0.000000043 -0.000000473 -0.000000531 20 6 -0.000000279 0.000002359 0.000000262 21 6 0.000000105 -0.000001899 0.000003838 22 6 0.000000383 -0.000002808 -0.000001844 23 6 -0.000000132 0.000001097 -0.000000123 24 6 0.000000097 -0.000000452 -0.000001157 25 6 -0.000000177 0.000000240 0.000005079 26 6 0.000000204 -0.000001359 -0.000001277 27 6 -0.000000121 0.000001210 -0.000000714 28 6 0.000000111 -0.000000620 -0.000001014 29 6 -0.000000182 0.000001966 -0.000000432 30 6 -0.000000109 0.000001031 -0.000000540 31 6 -0.000000207 0.000001793 -0.000000251 32 1 0.000000243 -0.000001353 -0.000002131 33 1 0.000000121 -0.000001496 0.000001433 34 1 0.000000270 -0.000002495 0.000000870 35 1 -0.000000161 0.000002066 -0.000002439 36 1 -0.000000080 0.000001578 -0.000002912 37 1 0.000000065 0.000000720 -0.000004102 38 1 -0.000000243 0.000001532 0.000001806 39 1 -0.000000372 0.000002952 0.000000644 40 1 0.000000207 -0.000001437 -0.000000837 41 1 -0.000000443 0.000003580 0.000000523 42 1 0.000000233 -0.000003025 0.000003424 43 1 0.000000530 -0.000003811 -0.000002004 44 1 -0.000000366 0.000001212 0.000006062 45 1 0.000000361 -0.000002668 -0.000001582 46 1 -0.000000211 0.000001928 -0.000000653 47 1 0.000000195 -0.000001356 -0.000001069 48 1 -0.000000381 0.000003253 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006062 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000010 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 53 DE= -2.36D-11 DEPred=-3.48D-12 R= 6.80D+00 Trust test= 6.80D+00 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00045 0.00198 0.00323 0.00360 0.00512 Eigenvalues --- 0.00533 0.00986 0.01270 0.01363 0.01484 Eigenvalues --- 0.01787 0.01797 0.01867 0.01986 0.02061 Eigenvalues --- 0.02117 0.02131 0.02146 0.02161 0.02170 Eigenvalues --- 0.02176 0.02188 0.02201 0.02214 0.02229 Eigenvalues --- 0.02237 0.02261 0.02268 0.02282 0.02376 Eigenvalues --- 0.02457 0.02505 0.02922 0.03790 0.04100 Eigenvalues --- 0.04735 0.04898 0.05119 0.05500 0.05583 Eigenvalues --- 0.05607 0.05692 0.05863 0.05908 0.06558 Eigenvalues --- 0.06772 0.07909 0.08911 0.09276 0.12392 Eigenvalues --- 0.13722 0.15015 0.15156 0.15906 0.15956 Eigenvalues --- 0.15996 0.16002 0.16006 0.16006 0.16009 Eigenvalues --- 0.16056 0.16102 0.16248 0.16503 0.17132 Eigenvalues --- 0.17812 0.18478 0.19618 0.20707 0.21896 Eigenvalues --- 0.22474 0.22569 0.23137 0.23495 0.23948 Eigenvalues --- 0.23985 0.24311 0.24619 0.24691 0.24970 Eigenvalues --- 0.25058 0.25650 0.25857 0.26259 0.26576 Eigenvalues --- 0.27423 0.28367 0.29246 0.30363 0.31701 Eigenvalues --- 0.31975 0.32858 0.33494 0.34362 0.34443 Eigenvalues --- 0.34514 0.34548 0.34601 0.34833 0.35181 Eigenvalues --- 0.35378 0.35399 0.35461 0.35476 0.35505 Eigenvalues --- 0.35550 0.35616 0.35862 0.35964 0.36365 Eigenvalues --- 0.38255 0.40864 0.41138 0.41760 0.42201 Eigenvalues --- 0.42836 0.43313 0.44566 0.45385 0.45740 Eigenvalues --- 0.46392 0.47003 0.47107 0.47534 0.47611 Eigenvalues --- 0.47744 0.48429 0.49912 0.51399 0.52018 Eigenvalues --- 0.53234 0.54367 0.55354 0.56617 0.61038 Eigenvalues --- 0.63281 0.65327 1.25500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.43885687D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82678 0.17322 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92019 -0.00000 -0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 -0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 -0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 -0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 -0.00000 0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 -0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 -0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80482 -0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72556 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 -0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 -0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 -0.00000 0.00000 -3.12058 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92454 0.00000 -0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 -0.00000 -0.00000 -0.00000 1.24659 D32 -2.98885 0.00000 -0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99464 -0.00000 -0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 -0.00000 -0.00000 -0.00000 -0.82351 D35 1.22424 -0.00000 -0.00000 -0.00000 -0.00000 1.22423 D36 1.17167 -0.00000 -0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 -0.00000 -0.00000 -0.00000 -2.94039 D38 -0.89264 -0.00000 -0.00000 -0.00000 -0.00000 -0.89265 D39 1.15748 -0.00000 -0.00000 -0.00000 -0.00000 1.15748 D40 -0.92715 -0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 -0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 0.00000 0.00000 -3.05311 D47 1.13004 0.00000 -0.00000 0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 0.00000 -0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 -0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98933 -0.00000 -0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 -0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 -0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 -0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 0.00000 -0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 0.00000 -0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.92718 0.00000 -0.00000 -0.00000 -0.00000 1.92717 D64 -1.24575 -0.00000 -0.00000 -0.00000 -0.00000 -1.24576 D65 -2.17267 0.00000 -0.00000 -0.00000 -0.00000 -2.17267 D66 0.93759 -0.00000 -0.00000 -0.00000 -0.00000 0.93758 D67 -0.11052 -0.00000 -0.00000 -0.00000 -0.00000 -0.11053 D68 2.99973 -0.00000 -0.00000 -0.00000 -0.00000 2.99973 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12055 0.00000 0.00000 0.00000 0.00000 -3.12055 D90 0.02136 0.00000 0.00000 0.00000 0.00000 0.02137 D91 0.01993 0.00000 0.00000 0.00000 0.00000 0.01993 D92 -3.12135 0.00000 0.00000 0.00000 0.00000 -3.12135 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 0.00000 -0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13989 -0.00000 -0.00000 -0.00000 -0.00000 3.13989 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D120 -0.00050 -0.00000 -0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 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 0.000006 0.000004 NO Predicted change in Energy=-4.342764D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713774 2.562426 2 9 0 -3.569250 -1.143971 1.731345 3 9 0 -7.010169 -1.112395 -1.439009 4 8 0 -0.873667 0.291280 -1.258011 5 7 0 -2.131475 2.040654 0.731704 6 7 0 1.550473 -1.017444 0.229469 7 7 0 -1.824203 2.743510 -0.380947 8 7 0 -3.485751 3.761319 0.752660 9 7 0 8.661945 0.927525 -1.671016 10 6 0 -1.561457 -0.209434 -0.138599 11 6 0 -0.886584 -1.561868 0.255933 12 6 0 -1.438706 0.801550 1.026243 13 6 0 -3.038261 -0.457412 -0.476344 14 6 0 -0.805188 -2.513034 -0.941188 15 6 0 0.478584 -1.382891 0.865903 16 6 0 -3.968997 -0.908067 0.461425 17 6 0 -3.519364 -0.241660 -1.770112 18 6 0 2.652346 -0.968151 1.054876 19 6 0 -5.304111 -1.135615 0.170101 20 6 0 -4.850928 -0.455905 -2.113849 21 6 0 -3.122972 2.659223 1.391467 22 6 0 2.404350 -1.315402 2.360718 23 6 0 -5.722297 -0.899863 -1.131299 24 6 0 3.949168 -0.565485 0.491101 25 6 0 -2.666654 3.762966 -0.324922 26 6 0 5.113452 -0.519657 1.274031 27 6 0 4.034998 -0.215454 -0.865053 28 6 0 6.325590 -0.136957 0.724159 29 6 0 5.242183 0.168862 -1.426845 30 6 0 6.397480 0.210521 -0.633516 31 6 0 7.645526 0.605688 -1.205356 32 1 0 -1.526740 -2.011919 1.020654 33 1 0 -0.380802 1.026754 1.183428 34 1 0 -1.859968 0.400825 1.948011 35 1 0 -0.152247 -2.099647 -1.711252 36 1 0 -1.796755 -2.677386 -1.370577 37 1 0 -0.403611 -3.479047 -0.624250 38 1 0 -1.072806 1.246471 -1.314439 39 1 0 -2.815688 0.097152 -2.521982 40 1 0 -5.988983 -1.484028 0.933911 41 1 0 -5.210747 -0.284919 -3.122159 42 1 0 -3.536303 2.282140 2.316583 43 1 0 3.087457 -1.360508 3.196790 44 1 0 -2.681047 4.529541 -1.087669 45 1 0 5.079861 -0.785879 2.325189 46 1 0 3.137093 -0.249210 -1.471479 47 1 0 7.218663 -0.105699 1.339037 48 1 0 5.296518 0.437516 -2.476515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610598 4.273448 6.297596 0.000000 5 N 5.075396 3.634325 6.201240 2.932806 0.000000 6 N 2.562361 5.336966 8.722238 3.130785 4.812582 7 N 5.930076 4.755993 6.548415 2.772398 1.351449 8 N 7.155935 5.002666 6.401408 4.786120 2.189792 9 N 9.352613 12.863486 15.806020 9.565735 11.113507 10 C 3.861218 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392979 3.841130 12 C 3.672103 2.970091 6.386067 2.407791 1.449849 13 C 5.017563 2.372172 4.139056 2.420126 2.919242 14 C 3.916357 4.081275 6.380549 2.822985 5.029282 15 C 1.749924 4.146207 7.840103 3.023647 4.307096 16 C 5.229513 1.352089 3.591953 3.738444 3.484895 17 C 6.259353 3.616193 3.612967 2.746995 3.659819 18 C 2.537978 6.260733 9.980204 4.400952 5.660591 19 C 6.536791 2.333944 2.345295 4.868713 4.524346 20 C 7.405308 4.111162 2.355570 4.136345 4.661053 21 C 5.958766 3.844342 6.111219 4.205503 1.342007 22 C 1.711966 6.009109 10.154423 5.140236 5.872862 23 C 7.497863 3.590255 1.341071 4.994405 5.001142 24 C 3.979085 7.641954 11.141432 5.201267 6.619975 25 C 7.072214 5.396382 6.623931 4.017220 2.090271 26 C 4.702261 8.717122 12.437609 6.550913 7.703135 27 C 4.977248 8.088758 11.096380 4.950373 6.757592 28 C 6.077373 9.996817 13.545229 7.479417 8.732925 29 C 6.294724 9.451934 12.319168 6.119405 7.907830 30 C 6.767011 10.332614 13.496813 7.298362 8.829285 31 C 8.191564 11.724194 14.757907 8.525156 10.069810 32 H 2.767125 2.330292 6.076765 3.305078 4.107620 33 H 3.270254 3.895955 7.443228 2.597010 2.072897 34 H 3.416072 2.314084 6.347150 3.356093 2.059650 35 H 4.385230 4.943754 6.933965 2.538190 5.198795 36 H 4.784495 3.887804 5.443673 3.110907 5.176053 37 H 3.821740 4.585049 7.064806 3.852009 5.940642 38 H 5.207854 4.606869 6.389995 0.977358 2.436844 39 H 6.469661 4.494334 4.497723 2.325243 3.851210 40 H 6.938363 2.570340 2.609920 5.841463 5.229211 41 H 8.360994 5.195092 2.599159 4.755767 5.453666 42 H 5.866366 3.475892 6.139632 4.881688 2.131596 43 H 2.446067 6.819543 11.113696 6.185803 6.699388 44 H 8.005345 6.397225 7.120125 4.610694 3.131567 45 H 4.432916 8.676865 12.666674 7.031649 7.907708 46 H 4.909961 7.485567 10.183962 4.052641 6.152667 47 H 6.775318 10.844859 14.532399 8.508117 9.612531 48 H 7.118628 9.940273 12.447216 6.291051 8.248503 6 7 8 9 10 6 N 0.000000 7 N 5.089776 0.000000 8 N 6.962317 2.254271 0.000000 9 N 7.613657 10.720139 12.707128 0.000000 10 C 3.236119 2.974500 4.501569 10.399949 0.000000 11 C 2.497268 4.452081 5.944638 10.054085 1.562109 12 C 3.588702 2.428991 3.609082 10.455344 1.547260 13 C 4.676354 3.424754 4.416830 11.842302 1.535094 14 C 3.025949 5.383634 7.030081 10.099342 2.553951 15 C 1.299056 4.887192 6.495511 8.873634 2.558866 16 C 5.525425 4.317840 4.703350 12.940533 2.577666 17 C 5.504854 3.703321 4.731738 12.237692 2.548779 18 C 1.377625 5.989783 7.754705 6.865811 4.444791 19 C 6.855860 5.240327 5.256022 14.237169 3.867889 20 C 6.839913 4.732893 5.278784 13.590722 3.844864 21 C 6.058813 2.198944 1.324499 12.298856 3.606747 22 C 2.315191 6.470870 7.940544 7.774516 4.816365 23 C 7.399912 5.388166 5.502549 14.509895 4.332982 24 C 2.454883 6.711313 8.606257 5.395748 5.557903 25 C 6.398737 1.323689 1.353553 11.755375 4.127486 26 C 3.746161 7.843359 9.620025 4.833161 6.829801 27 C 2.830906 6.581798 8.659872 4.833696 5.643411 28 C 4.880749 8.714211 10.557451 3.511202 7.934426 29 C 4.216565 7.593190 9.686734 3.511404 6.934855 30 C 5.074063 8.606735 10.592822 2.591969 7.985360 31 C 6.468613 9.742982 11.734443 1.163411 9.304351 32 H 3.329294 4.966595 6.102443 10.940508 2.143366 33 H 2.969615 2.734579 4.159821 9.483089 2.160987 34 H 4.073817 3.303558 3.919815 11.139364 2.194416 35 H 2.799432 5.293517 7.178720 9.319623 2.834081 36 H 4.064417 5.510557 6.986971 11.066618 2.768379 37 H 3.256803 6.387291 7.988639 10.133997 3.502403 38 H 3.793489 1.917585 4.052118 9.746500 1.934177 39 H 5.279789 3.545459 4.959675 11.539052 2.710647 40 H 7.586655 6.078349 5.814868 15.074844 4.730523 41 H 7.581827 5.306063 5.861900 14.000979 4.714302 42 H 6.412379 3.228129 2.153226 12.904774 4.016949 43 H 3.359316 7.332637 8.684120 7.746324 5.836282 44 H 7.099977 2.103223 2.150471 11.915464 4.961059 45 H 4.111233 8.212542 9.824436 5.633537 7.107013 46 H 2.449647 5.895769 8.055631 5.652301 4.884110 47 H 5.847289 9.635858 11.396584 3.494430 8.904194 48 H 4.844802 7.772624 9.929928 3.495001 7.274354 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531156 3.906225 3.070550 0.000000 15 C 1.505916 2.910926 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814831 4.491107 17 C 3.574820 3.638272 1.397084 3.634970 4.922862 18 C 3.676253 4.457506 5.915107 4.280827 2.221027 19 C 4.438874 4.407601 2.451923 4.834517 5.829653 20 C 4.749215 4.804647 2.442783 4.687742 6.175915 21 C 4.910039 2.533987 3.634461 6.129082 5.439312 22 C 3.914219 4.585999 6.197344 4.757945 2.438770 23 C 5.074129 5.089101 2.797995 5.178457 6.532462 24 C 4.942932 5.584294 7.054912 5.333695 3.585189 25 C 5.644457 3.479006 4.239412 6.575182 6.147392 26 C 6.174396 6.688629 8.337753 6.626542 4.732203 27 C 5.224118 5.879858 7.088062 5.358365 4.123978 28 C 7.366482 7.826643 9.445930 7.698514 5.979960 29 C 6.587029 7.145083 8.358315 6.633184 5.509674 30 C 7.549177 8.031806 9.460657 7.706545 6.310352 31 C 8.923596 9.356370 10.761271 9.011703 7.720727 32 H 1.094141 2.814851 2.634803 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150205 2.577937 34 H 2.768170 1.089816 2.828858 4.236815 3.133915 35 H 2.167550 4.191157 3.542740 1.090972 2.748348 36 H 2.172171 4.239804 2.696159 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787454 3.751566 39 H 3.767041 3.870679 2.131130 3.654325 4.951820 40 H 5.147833 5.092879 3.427757 5.607724 6.468715 41 H 5.633870 5.711212 3.427796 5.397229 7.034108 42 H 5.103302 2.873507 3.943809 6.408257 5.626388 43 H 4.947948 5.465521 7.199438 5.796884 3.498535 44 H 6.490812 4.462057 5.036966 7.289593 6.982591 45 H 6.362582 6.833659 8.594206 6.948819 4.863916 46 H 4.571324 5.317955 6.258485 4.576865 3.717023 47 H 8.305936 8.710394 10.422274 8.681986 6.876317 48 H 7.049437 7.600334 8.618011 6.949374 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648156 6.826298 0.000000 19 C 1.385344 2.783685 8.007251 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782366 4.309040 6.828282 4.544216 4.997709 22 C 6.662791 7.301169 1.373794 8.015703 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925628 7.810052 1.470282 9.276382 9.178206 25 C 4.912533 4.341971 7.251142 5.585456 5.076435 26 C 9.126997 9.158035 2.511219 10.493984 10.524765 27 C 8.142677 7.608430 2.482822 9.441249 8.976469 28 C 10.326769 10.156548 3.780605 11.685642 11.535622 29 C 9.464205 8.777874 3.762844 10.745986 10.135739 30 C 10.483987 9.992002 4.273870 11.806147 11.364954 31 C 11.830755 11.211232 5.702409 13.138383 12.574328 32 H 2.737854 3.859111 4.307596 3.969871 4.826646 33 H 4.140044 4.492532 3.632652 5.471896 5.749117 34 H 2.893292 4.121992 4.799246 4.169380 5.116496 35 H 4.550601 3.846174 4.098475 5.568711 4.994154 36 H 3.347441 3.009946 5.347785 4.129443 3.849078 37 H 4.527760 4.636981 4.296852 5.489769 5.580047 38 H 4.022890 2.899623 4.939126 5.077611 4.220349 39 H 3.352806 1.084095 6.620285 3.867723 2.148173 40 H 2.152978 3.867071 8.657559 1.083442 3.411898 41 H 3.843479 2.165798 8.929874 3.401673 1.084156 42 H 3.715677 4.803220 7.103216 4.406084 5.371579 43 H 7.581588 8.340984 2.220599 8.923555 9.593704 44 H 5.798801 4.892123 7.953628 6.368394 5.533182 45 H 9.239609 9.540143 2.745860 10.611012 10.882762 46 H 7.393695 6.663157 2.671016 8.644908 8.016474 47 H 11.250677 11.179915 4.655730 12.619310 12.558666 48 H 9.812841 8.870178 4.630148 11.038689 10.193154 21 22 23 24 25 21 C 0.000000 22 C 6.876655 0.000000 23 C 5.078182 8.854900 0.000000 24 C 7.824613 2.538564 9.812299 0.000000 25 C 2.091044 7.662739 5.632865 7.947985 0.000000 26 C 8.829369 3.025448 11.106018 1.403795 9.023722 27 C 8.036927 3.778161 9.784891 1.403225 7.812279 28 C 9.876196 4.409443 12.213776 2.425971 9.857505 29 C 9.171729 4.960038 11.020406 2.426864 8.756799 30 C 10.036718 5.219097 12.180711 2.803780 9.740308 31 C 11.265925 6.624002 13.452541 4.232337 10.820565 32 H 4.950255 4.211220 4.844612 5.688424 6.038151 33 H 3.198083 3.824759 6.131997 4.665102 3.871317 34 H 2.646750 4.615211 5.107986 6.066498 4.137748 35 H 6.410844 4.871568 5.727240 4.901594 6.527969 36 H 6.153628 5.781595 4.315869 6.398562 6.582420 37 H 7.009736 4.634224 5.932766 5.355327 7.593267 38 H 3.677088 5.671031 5.124261 5.635901 3.138828 39 H 4.687613 7.285936 3.372894 7.435121 4.276385 40 H 5.058647 8.515412 2.162745 9.990327 6.336677 41 H 5.779238 9.439997 2.145544 9.850807 5.539162 42 H 1.081145 6.945187 5.176061 8.214233 3.150664 43 H 7.614911 1.080595 9.826307 2.948789 8.471259 44 H 3.136799 8.480331 6.223305 8.509498 1.081494 45 H 8.945783 2.727639 11.342262 2.165853 9.366086 46 H 7.472875 4.044678 8.889762 2.147374 7.148121 47 H 10.704997 5.068020 13.198549 3.408812 10.744990 48 H 9.528121 5.902219 11.180897 3.410001 8.893822 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141344 8.078520 7.520929 8.394568 33 H 5.708452 5.023808 6.822085 6.258392 7.064887 34 H 7.066125 6.560773 8.293996 7.866639 8.653666 35 H 6.255868 4.668968 7.193452 5.858917 7.028322 36 H 7.707186 6.350276 8.764370 7.592822 8.719446 37 H 6.542128 5.514550 7.633473 6.769519 7.737430 38 H 6.934637 5.331870 7.797821 6.407259 7.572451 39 H 8.812573 7.055142 9.703360 8.132266 9.405403 40 H 11.149429 10.262833 12.389806 11.595012 12.599713 41 H 11.223666 9.517518 12.161543 10.599234 11.882329 42 H 9.151790 8.584019 10.278365 9.774509 10.567627 43 H 2.916965 4.325222 4.253996 5.325393 5.300530 44 H 9.582602 8.226166 10.304292 9.050312 10.063788 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146667 3.397595 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384839 3.251646 0.000000 34 H 10.016991 2.606216 1.778850 0.000000 35 H 8.269222 3.059450 4.266826 4.749618 0.000000 36 H 9.998127 2.496746 4.716834 4.526853 1.776020 37 H 9.044962 2.473781 4.854942 4.877592 1.774120 38 H 8.742530 4.034329 2.601247 3.460971 3.493049 39 H 10.555999 4.319703 4.530220 4.581097 3.546425 40 H 13.958625 4.494196 6.149633 4.650788 6.437651 41 H 13.028856 5.806662 6.602040 6.115929 5.556286 42 H 11.842629 4.914948 3.580115 2.546624 6.846558 43 H 6.634818 5.143027 4.667062 5.398033 5.927131 44 H 11.047560 6.969085 4.766396 5.189974 7.122487 45 H 4.580813 6.844864 5.865841 7.050656 6.737492 46 H 4.596481 5.573976 4.588269 6.089834 3.781715 47 H 2.676233 8.956401 7.684955 9.113120 8.222555 48 H 2.676185 8.049023 6.780439 8.413861 6.059032 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990477 4.822312 0.000000 39 H 3.172069 4.712611 2.411789 0.000000 40 H 4.930471 6.132238 6.056360 4.951074 0.000000 41 H 4.521867 6.288924 4.768182 2.498500 4.300607 42 H 6.420131 7.187039 4.508409 5.357721 4.702281 43 H 6.815463 5.592504 6.667482 8.347230 9.355086 44 H 7.266486 8.339002 3.662843 4.660628 7.154876 45 H 8.032703 6.783863 7.431867 9.306691 11.177762 46 H 5.499916 4.866850 4.470456 6.054678 9.518190 47 H 9.758757 8.563470 8.810094 10.753456 13.285549 48 H 7.825614 7.159736 6.524808 8.119470 11.945119 41 42 43 44 45 41 H 0.000000 42 H 6.242873 0.000000 43 H 10.485523 7.610378 0.000000 44 H 5.806682 4.167878 9.291120 0.000000 45 H 11.654234 9.146097 2.249346 10.006647 0.000000 46 H 8.509551 8.080308 4.798977 7.538868 4.298494 47 H 13.206991 11.060138 4.700282 11.197259 2.451451 48 H 10.551843 10.217395 6.348167 9.072768 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741429 0.0622862 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2518265670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1449 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3063 361. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 2 cycles NFock= 2 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 0.000000478 -0.000003122 -0.000002152 2 9 0.000000324 -0.000002314 -0.000000720 3 9 -0.000000154 0.000001435 -0.000000227 4 8 -0.000000191 0.000001498 0.000000590 5 7 0.000000034 -0.000000945 0.000002853 6 7 0.000000067 -0.000000207 -0.000001425 7 7 -0.000000237 0.000000296 0.000003847 8 7 -0.000000155 -0.000001013 0.000005298 9 7 -0.000000293 0.000002411 0.000000001 10 6 -0.000000036 0.000000072 0.000000134 11 6 0.000000087 -0.000000354 -0.000001687 12 6 0.000000090 -0.000001318 0.000001327 13 6 -0.000000053 0.000000417 -0.000000029 14 6 -0.000000024 0.000001087 -0.000002858 15 6 0.000000124 -0.000001114 -0.000001582 16 6 0.000000073 -0.000000752 -0.000000530 17 6 -0.000000214 0.000001986 0.000000384 18 6 0.000000223 -0.000001219 -0.000001365 19 6 0.000000090 -0.000000467 -0.000000492 20 6 -0.000000304 0.000002352 0.000000260 21 6 0.000000175 -0.000001996 0.000003846 22 6 0.000000386 -0.000002839 -0.000001832 23 6 -0.000000136 0.000001110 -0.000000149 24 6 0.000000109 -0.000000450 -0.000001157 25 6 -0.000000116 0.000000206 0.000005049 26 6 0.000000249 -0.000001359 -0.000001256 27 6 -0.000000126 0.000001222 -0.000000776 28 6 0.000000110 -0.000000635 -0.000000970 29 6 -0.000000203 0.000001963 -0.000000444 30 6 -0.000000106 0.000001035 -0.000000530 31 6 -0.000000198 0.000001797 -0.000000259 32 1 0.000000247 -0.000001342 -0.000002140 33 1 0.000000104 -0.000001502 0.000001433 34 1 0.000000280 -0.000002492 0.000000863 35 1 -0.000000158 0.000002068 -0.000002441 36 1 -0.000000075 0.000001580 -0.000002910 37 1 0.000000060 0.000000722 -0.000004099 38 1 -0.000000238 0.000001537 0.000001790 39 1 -0.000000380 0.000002940 0.000000642 40 1 0.000000199 -0.000001434 -0.000000839 41 1 -0.000000447 0.000003580 0.000000511 42 1 0.000000225 -0.000003010 0.000003443 43 1 0.000000514 -0.000003817 -0.000002026 44 1 -0.000000374 0.000001216 0.000006057 45 1 0.000000374 -0.000002654 -0.000001591 46 1 -0.000000211 0.000001920 -0.000000649 47 1 0.000000191 -0.000001349 -0.000001066 48 1 -0.000000385 0.000003257 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006057 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000019 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 54 Trust test= 0.00D+00 RLast= 1.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00044 0.00200 0.00328 0.00368 0.00512 Eigenvalues --- 0.00532 0.00986 0.01271 0.01363 0.01485 Eigenvalues --- 0.01789 0.01798 0.01866 0.01984 0.02061 Eigenvalues --- 0.02116 0.02131 0.02146 0.02161 0.02170 Eigenvalues --- 0.02176 0.02188 0.02201 0.02214 0.02229 Eigenvalues --- 0.02237 0.02261 0.02268 0.02282 0.02374 Eigenvalues --- 0.02457 0.02505 0.02924 0.03788 0.04087 Eigenvalues --- 0.04736 0.04896 0.05119 0.05505 0.05584 Eigenvalues --- 0.05609 0.05694 0.05876 0.05911 0.06562 Eigenvalues --- 0.06774 0.07912 0.08912 0.09276 0.12394 Eigenvalues --- 0.13715 0.15017 0.15136 0.15908 0.15954 Eigenvalues --- 0.15996 0.16002 0.16006 0.16007 0.16009 Eigenvalues --- 0.16056 0.16104 0.16251 0.16499 0.17138 Eigenvalues --- 0.17821 0.18485 0.19630 0.20702 0.21890 Eigenvalues --- 0.22472 0.22566 0.23115 0.23490 0.23943 Eigenvalues --- 0.23988 0.24306 0.24618 0.24690 0.24970 Eigenvalues --- 0.25060 0.25656 0.25857 0.26251 0.26591 Eigenvalues --- 0.27421 0.28374 0.29249 0.30399 0.31703 Eigenvalues --- 0.31982 0.32861 0.33498 0.34358 0.34442 Eigenvalues --- 0.34514 0.34550 0.34603 0.34833 0.35178 Eigenvalues --- 0.35378 0.35399 0.35463 0.35476 0.35506 Eigenvalues --- 0.35551 0.35617 0.35862 0.35965 0.36363 Eigenvalues --- 0.38260 0.40862 0.41118 0.41753 0.42205 Eigenvalues --- 0.42839 0.43312 0.44583 0.45400 0.45736 Eigenvalues --- 0.46394 0.47007 0.47118 0.47535 0.47612 Eigenvalues --- 0.47743 0.48429 0.49930 0.51399 0.52011 Eigenvalues --- 0.53232 0.54375 0.55363 0.56614 0.61041 Eigenvalues --- 0.63259 0.65304 1.25491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-4.28266475D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.42955890D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 -0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 -0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 -0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 -0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 -0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72556 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12058 -0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00001 0.00001 -0.92453 D31 1.24659 0.00000 0.00000 0.00001 0.00001 1.24660 D32 -2.98885 0.00000 0.00000 0.00001 0.00001 -2.98885 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82351 0.00000 0.00000 0.00001 0.00001 -0.82350 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22424 D36 1.17167 0.00000 0.00000 0.00001 0.00001 1.17167 D37 -2.94039 0.00000 0.00000 0.00001 0.00001 -2.94038 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89264 D39 1.15748 0.00000 0.00000 -0.00000 -0.00000 1.15748 D40 -0.92716 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 -0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 -0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92717 0.00000 0.00000 0.00002 0.00002 1.92719 D64 -1.24576 0.00000 0.00000 0.00002 0.00002 -1.24574 D65 -2.17267 0.00000 0.00000 0.00002 0.00002 -2.17266 D66 0.93758 0.00000 0.00000 0.00002 0.00002 0.93760 D67 -0.11053 0.00000 0.00000 0.00002 0.00002 -0.11051 D68 2.99973 0.00000 0.00000 0.00002 0.00002 2.99974 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12055 -0.00000 0.00000 0.00001 0.00001 -3.12053 D90 0.02137 -0.00000 0.00000 0.00001 0.00001 0.02138 D91 0.01993 0.00000 0.00000 0.00002 0.00002 0.01994 D92 -3.12135 0.00000 0.00000 0.00002 0.00002 -3.12133 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.254796D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751641 -1.713806 2.562421 2 9 0 -3.569245 -1.143953 1.731354 3 9 0 -7.010178 -1.112383 -1.438985 4 8 0 -0.873668 0.291261 -1.258024 5 7 0 -2.131456 2.040654 0.731687 6 7 0 1.550469 -1.017449 0.229471 7 7 0 -1.824189 2.743499 -0.380972 8 7 0 -3.485720 3.761328 0.752641 9 7 0 8.661928 0.927577 -1.670998 10 6 0 -1.561455 -0.209443 -0.138605 11 6 0 -0.886588 -1.561878 0.255931 12 6 0 -1.438693 0.801548 1.026229 13 6 0 -3.038262 -0.457415 -0.476343 14 6 0 -0.805196 -2.513049 -0.941186 15 6 0 0.478581 -1.382905 0.865902 16 6 0 -3.968997 -0.908057 0.461434 17 6 0 -3.519369 -0.241671 -1.770110 18 6 0 2.652342 -0.968164 1.054877 19 6 0 -5.304113 -1.135600 0.170118 20 6 0 -4.850936 -0.455912 -2.113840 21 6 0 -3.122944 2.659235 1.391453 22 6 0 2.404348 -1.315431 2.360716 23 6 0 -5.722303 -0.899856 -1.131283 24 6 0 3.949162 -0.565487 0.491106 25 6 0 -2.666632 3.762962 -0.324948 26 6 0 5.113451 -0.519682 1.274030 27 6 0 4.034985 -0.215421 -0.865040 28 6 0 6.325586 -0.136968 0.724162 29 6 0 5.242168 0.168909 -1.426828 30 6 0 6.397468 0.210547 -0.633505 31 6 0 7.645512 0.605728 -1.205341 32 1 0 -1.526747 -2.011922 1.020654 33 1 0 -0.380787 1.026747 1.183408 34 1 0 -1.859953 0.400831 1.948001 35 1 0 -0.152251 -2.099669 -1.711250 36 1 0 -1.796763 -2.677397 -1.370576 37 1 0 -0.403625 -3.479063 -0.624243 38 1 0 -1.072804 1.246452 -1.314459 39 1 0 -2.815694 0.097131 -2.521986 40 1 0 -5.988984 -1.484003 0.933933 41 1 0 -5.210758 -0.284932 -3.122150 42 1 0 -3.536270 2.282162 2.316576 43 1 0 3.087456 -1.360544 3.196786 44 1 0 -2.681026 4.529532 -1.087701 45 1 0 5.079866 -0.785933 2.325180 46 1 0 3.137077 -0.249160 -1.471462 47 1 0 7.218662 -0.105728 1.339036 48 1 0 5.296497 0.437591 -2.476491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753217 4.678896 0.000000 4 O 4.610610 4.273448 6.297597 0.000000 5 N 5.075413 3.634322 6.201241 2.932807 0.000000 6 N 2.562361 5.336959 8.722238 3.130783 4.812566 7 N 5.930096 4.755989 6.548413 2.772397 1.351449 8 N 7.155951 5.002664 6.401414 4.786121 2.189792 9 N 9.352613 12.863469 15.806017 9.565722 11.113459 10 C 3.861226 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672119 2.970089 6.386068 2.407791 1.449849 13 C 5.017566 2.372172 4.139056 2.420126 2.919244 14 C 3.916349 4.081281 6.380554 2.822982 5.029283 15 C 1.749924 4.146203 7.840102 3.023652 4.307095 16 C 5.229512 1.352089 3.591953 3.738444 3.484895 17 C 6.259356 3.616193 3.612967 2.746996 3.659822 18 C 2.537978 6.260724 9.980203 4.400956 5.660580 19 C 6.536788 2.333944 2.345295 4.868713 4.524346 20 C 7.405308 4.111162 2.355570 4.136345 4.661056 21 C 5.958781 3.844342 6.111226 4.205505 1.342007 22 C 1.711966 6.009103 10.154421 5.140246 5.872867 23 C 7.497861 3.590255 1.341071 4.994406 5.001144 24 C 3.979086 7.641943 11.141431 5.201265 6.619952 25 C 7.072233 5.396379 6.623931 4.017220 2.090271 26 C 4.702262 8.717114 12.437610 6.550918 7.703126 27 C 4.977247 8.088742 11.096377 4.950357 6.757545 28 C 6.077374 9.996806 13.545229 7.479418 8.732907 29 C 6.294724 9.451916 12.319165 6.119388 7.907778 30 C 6.767011 10.332599 13.496812 7.298353 8.829247 31 C 8.191564 11.724178 14.757905 8.525145 10.069766 32 H 2.767123 2.330293 6.076760 3.305077 4.107621 33 H 3.270275 3.895953 7.443229 2.597010 2.072897 34 H 3.416083 2.314082 6.347150 3.356093 2.059650 35 H 4.385222 4.943760 6.933976 2.538189 5.198795 36 H 4.784489 3.887816 5.443680 3.110900 5.176054 37 H 3.821727 4.585054 7.064809 3.852007 5.940642 38 H 5.207871 4.606868 6.389994 0.977358 2.436845 39 H 6.469666 4.494333 4.497723 2.325243 3.851215 40 H 6.938358 2.570340 2.609920 5.841463 5.229210 41 H 8.360995 5.195092 2.599159 4.755767 5.453669 42 H 5.866377 3.475894 6.139643 4.881690 2.131596 43 H 2.446067 6.819536 11.113693 6.185814 6.699396 44 H 8.005365 6.397221 7.120123 4.610693 3.131567 45 H 4.432917 8.676862 12.666676 7.031661 7.907717 46 H 4.909959 7.485549 10.183957 4.052614 6.152605 47 H 6.775319 10.844850 14.532400 8.508121 9.612520 48 H 7.118627 9.940253 12.447212 6.291026 8.248436 6 7 8 9 10 6 N 0.000000 7 N 5.089763 0.000000 8 N 6.962300 2.254271 0.000000 9 N 7.613657 10.720093 12.707066 0.000000 10 C 3.236113 2.974498 4.501571 10.399933 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588685 2.428991 3.609082 10.455308 1.547260 13 C 4.676351 3.424752 4.416833 11.842291 1.535094 14 C 3.025956 5.383631 7.030083 10.099355 2.553951 15 C 1.299056 4.887193 6.495509 8.873633 2.558866 16 C 5.525421 4.317837 4.703352 12.940521 2.577666 17 C 5.504854 3.703321 4.731745 12.237687 2.548779 18 C 1.377625 5.989778 7.754692 6.865811 4.444789 19 C 6.855857 5.240323 5.256025 14.237160 3.867889 20 C 6.839913 4.732892 5.278792 13.590720 3.844865 21 C 6.058795 2.198944 1.324499 12.298799 3.606749 22 C 2.315191 6.470880 7.940547 7.774517 4.816369 23 C 7.399912 5.388163 5.502555 14.509890 4.332982 24 C 2.454883 6.711296 8.606230 5.395748 5.557896 25 C 6.398723 1.323689 1.353553 11.755319 4.127486 26 C 3.746161 7.843356 9.620013 4.833160 6.829800 27 C 2.830905 6.581751 8.659817 4.833696 5.643393 28 C 4.880749 8.714198 10.557426 3.511202 7.934421 29 C 4.216564 7.593137 9.686670 3.511404 6.934836 30 C 5.074062 8.606699 10.592774 2.591969 7.985348 31 C 6.468612 9.742940 11.734387 1.163411 9.304336 32 H 3.329295 4.966595 6.102445 10.940509 2.143366 33 H 2.969593 2.734581 4.159820 9.483046 2.160987 34 H 4.073799 3.303558 3.919815 11.139327 2.194416 35 H 2.799438 5.293515 7.178723 9.319635 2.834082 36 H 4.064422 5.510552 6.986974 11.066630 2.768378 37 H 3.256816 6.387289 7.988641 10.134023 3.502403 38 H 3.793484 1.917584 4.052119 9.746477 1.934177 39 H 5.279790 3.545461 4.959683 11.539049 2.710647 40 H 7.586652 6.078344 5.814869 15.074833 4.730523 41 H 7.581829 5.306063 5.861909 14.000981 4.714302 42 H 6.412359 3.228129 2.153226 12.904715 4.016952 43 H 3.359316 7.332652 8.684127 7.746325 5.836287 44 H 7.099964 2.103223 2.150471 11.915407 4.961059 45 H 4.111234 8.212559 9.824445 5.633536 7.107020 46 H 2.449646 5.895705 8.055562 5.652301 4.884085 47 H 5.847289 9.635854 11.396569 3.494429 8.904193 48 H 4.844801 7.772553 9.929847 3.495001 7.274330 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910923 3.876381 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814836 4.491104 17 C 3.574818 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457496 5.915105 4.280830 2.221027 19 C 4.438874 4.407601 2.451923 4.834523 5.829650 20 C 4.749214 4.804648 2.442783 4.687744 6.175915 21 C 4.910040 2.533987 3.634466 6.129085 5.439309 22 C 3.914219 4.586002 6.197346 4.757942 2.438770 23 C 5.074128 5.089101 2.797995 5.178462 6.532461 24 C 4.942932 5.584274 7.054908 5.333702 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174396 6.688621 8.337752 6.626544 4.732203 27 C 5.224118 5.879819 7.088051 5.358381 4.123978 28 C 7.366482 7.826626 9.445927 7.698519 5.979960 29 C 6.587029 7.145042 8.358302 6.633201 5.509673 30 C 7.549176 8.031776 9.460649 7.706557 6.310352 31 C 8.923596 9.356336 10.761261 9.011715 7.720726 32 H 1.094140 2.814853 2.634799 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150202 2.577934 34 H 2.768170 1.089816 2.828859 4.236816 3.133909 35 H 2.167550 4.191156 3.542746 1.090972 2.748348 36 H 2.172171 4.239805 2.696162 1.092973 3.443070 37 H 2.164153 4.703089 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732879 3.787452 3.751571 39 H 3.767040 3.870681 2.131130 3.654323 4.951822 40 H 5.147833 5.092878 3.427757 5.607732 6.468712 41 H 5.633868 5.711214 3.427796 5.397230 7.034109 42 H 5.103304 2.873507 3.943817 6.408262 5.626383 43 H 4.947948 5.465527 7.199440 5.796880 3.498535 44 H 6.490811 4.462057 5.036965 7.289592 6.982592 45 H 6.362582 6.833665 8.594210 6.948815 4.863917 46 H 4.571323 5.317905 6.258469 4.576888 3.717022 47 H 8.305936 8.710384 10.422273 8.681988 6.876317 48 H 7.049436 7.600283 8.617995 6.949395 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648151 6.826300 0.000000 19 C 1.385343 2.783685 8.007247 0.000000 20 C 2.759400 1.391805 8.161027 2.425656 0.000000 21 C 3.782369 4.309048 6.828267 4.544220 4.997718 22 C 6.662788 7.301172 1.373794 8.015699 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925621 7.810052 1.470282 9.276376 9.178207 25 C 4.912532 4.341974 7.251135 5.585455 5.076438 26 C 9.126994 9.158039 2.511219 10.493980 10.524769 27 C 8.142665 7.608424 2.482822 9.441241 8.976466 28 C 10.326763 10.156549 3.780606 11.685638 11.535624 29 C 9.464193 8.777867 3.762844 10.745977 10.135736 30 C 10.483976 9.991999 4.273870 11.806139 11.364953 31 C 11.830744 11.211227 5.702409 13.138375 12.574326 32 H 2.737851 3.859106 4.307596 3.969867 4.826640 33 H 4.140044 4.492533 3.632638 5.471896 5.749118 34 H 2.893291 4.121993 4.799231 4.169380 5.116498 35 H 4.550609 3.846181 4.098476 5.568721 4.994162 36 H 3.347450 3.009944 5.347788 4.129453 3.849080 37 H 4.527763 4.636980 4.296858 5.489773 5.580047 38 H 4.022889 2.899623 4.939128 5.077609 4.220348 39 H 3.352806 1.084095 6.620289 3.867722 2.148173 40 H 2.152978 3.867071 8.657553 1.083442 3.411898 41 H 3.843479 2.165798 8.929878 3.401673 1.084156 42 H 3.715683 4.803230 7.103198 4.406093 5.371590 43 H 7.581584 8.340988 2.220599 8.923551 9.593705 44 H 5.798798 4.892124 7.953623 6.368391 5.533183 45 H 9.239609 9.540150 2.745860 10.611012 10.882768 46 H 7.393681 6.663146 2.671016 8.644897 8.016467 47 H 11.250673 11.179919 4.655730 12.619307 12.558670 48 H 9.812826 8.870167 4.630148 11.038677 10.193148 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078188 8.854898 0.000000 24 C 7.824586 2.538564 9.812298 0.000000 25 C 2.091044 7.662748 5.632865 7.947965 0.000000 26 C 8.829355 3.025449 11.106018 1.403795 9.023717 27 C 8.036875 3.778161 9.784887 1.403226 7.812227 28 C 9.876171 4.409443 12.213775 2.425971 9.857488 29 C 9.171670 4.960038 11.020400 2.426864 8.756738 30 C 10.036672 5.219097 12.180708 2.803780 9.740266 31 C 11.265872 6.624003 13.452537 4.232337 10.820514 32 H 4.950258 4.211220 4.844607 5.688424 6.038151 33 H 3.198081 3.824765 6.131997 4.665078 3.871317 34 H 2.646750 4.615208 5.107987 6.066476 4.137748 35 H 6.410847 4.871564 5.727250 4.901599 6.527970 36 H 6.153633 5.781593 4.315875 6.398568 6.582418 37 H 7.009738 4.634219 5.932768 5.355341 7.593267 38 H 3.677090 5.671043 5.124260 5.635896 3.138828 39 H 4.687621 7.285942 3.372894 7.435124 4.276390 40 H 5.058649 8.515406 2.162745 9.990321 6.336675 41 H 5.779248 9.439999 2.145544 9.850811 5.539166 42 H 1.081145 6.945183 5.176071 8.214203 3.150664 43 H 7.614914 1.080595 9.826305 2.948789 8.471272 44 H 3.136799 8.480342 6.223304 8.509480 1.081494 45 H 8.945788 2.727641 11.342265 2.165853 9.366101 46 H 7.472811 4.044677 8.889755 2.147374 7.148052 47 H 10.704980 5.068021 13.198549 3.408812 10.744982 48 H 9.528047 5.902219 11.180890 3.410001 8.893742 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520930 8.394569 33 H 5.708442 5.023760 6.822066 6.258342 7.064850 34 H 7.066112 6.560736 8.293977 7.866599 8.653634 35 H 6.255868 4.668984 7.193455 5.858933 7.028332 36 H 7.707187 6.350289 8.764374 7.592836 8.719456 37 H 6.542133 5.514580 7.633483 6.769551 7.737452 38 H 6.934642 5.331843 7.797820 6.407229 7.572434 39 H 8.812579 7.055138 9.703365 8.132261 9.405402 40 H 11.149423 10.262824 12.389799 11.595002 12.599704 41 H 11.223672 9.517518 12.161548 10.599234 11.882331 42 H 9.151771 8.583967 10.278335 9.774450 10.567578 43 H 2.916967 4.325222 4.253997 5.325393 5.300531 44 H 9.582600 8.226115 10.304277 9.050251 10.063746 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384799 3.251649 0.000000 34 H 10.016956 2.606219 1.778849 0.000000 35 H 8.269234 3.059450 4.266820 4.749617 0.000000 36 H 9.998138 2.496746 4.716832 4.526857 1.776020 37 H 9.044987 2.473780 4.854940 4.877592 1.774120 38 H 8.742509 4.034330 2.601249 3.460972 3.493048 39 H 10.555997 4.319698 4.530222 4.581099 3.546428 40 H 13.958615 4.494194 6.149632 4.650788 6.437661 41 H 13.028857 5.806656 6.602042 6.115930 5.556294 42 H 11.842574 4.914952 3.580113 2.546624 6.846562 43 H 6.634819 5.143026 4.667072 5.398033 5.927126 44 H 11.047510 6.969085 4.766397 5.189973 7.122487 45 H 4.580812 6.844864 5.865849 7.050656 6.737486 46 H 4.596481 5.573977 4.588206 6.089788 3.781740 47 H 2.676233 8.956401 7.684943 9.113106 8.222555 48 H 2.676185 8.049024 6.780378 8.413814 6.059054 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990470 4.822311 0.000000 39 H 3.172061 4.712608 2.411790 0.000000 40 H 4.930483 6.132243 6.056358 4.951074 0.000000 41 H 4.521865 6.288922 4.768181 2.498500 4.300606 42 H 6.420140 7.187043 4.508411 5.357730 4.702288 43 H 6.815459 5.592497 6.667497 8.347237 9.355079 44 H 7.266482 8.339001 3.662842 4.660631 7.154872 45 H 8.032700 6.783857 7.431884 9.306702 11.177759 46 H 5.499935 4.866890 4.470413 6.054668 9.518179 47 H 9.758758 8.563475 8.810098 10.753463 13.285543 48 H 7.825633 7.159776 6.524765 8.119460 11.945107 41 42 43 44 45 41 H 0.000000 42 H 6.242886 0.000000 43 H 10.485526 7.610376 0.000000 44 H 5.806685 4.167879 9.291136 0.000000 45 H 11.654242 9.146096 2.249349 10.006666 0.000000 46 H 8.509548 8.080246 4.798977 7.538799 4.298494 47 H 13.206998 11.060116 4.700284 11.197255 2.451451 48 H 10.551840 10.217323 6.348167 9.072684 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741425 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2523231899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2269. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3528 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2269. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3374 2809. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000408 -0.000003188 -0.000001997 2 9 0.000000288 -0.000002327 -0.000000760 3 9 -0.000000137 0.000001435 -0.000000236 4 8 -0.000000213 0.000001460 0.000000629 5 7 -0.000000031 -0.000001168 0.000003063 6 7 0.000000084 -0.000000298 -0.000001264 7 7 -0.000000057 0.000000490 0.000003591 8 7 0.000000129 -0.000001282 0.000005165 9 7 -0.000000267 0.000002414 -0.000000016 10 6 0.000000039 0.000000095 0.000000004 11 6 0.000000138 -0.000000422 -0.000001659 12 6 0.000000169 -0.000001420 0.000001242 13 6 -0.000000011 0.000000446 0.000000075 14 6 -0.000000030 0.000001116 -0.000002839 15 6 0.000000304 -0.000000969 -0.000001788 16 6 0.000000107 -0.000000767 -0.000000364 17 6 -0.000000323 0.000002012 0.000000219 18 6 0.000000166 -0.000001186 -0.000001602 19 6 0.000000029 -0.000000476 -0.000000549 20 6 -0.000000266 0.000002361 0.000000272 21 6 -0.000000089 -0.000001622 0.000003801 22 6 0.000000405 -0.000002764 -0.000001885 23 6 -0.000000130 0.000001096 -0.000000151 24 6 0.000000065 -0.000000464 -0.000001166 25 6 -0.000000416 0.000000358 0.000005244 26 6 0.000000140 -0.000001354 -0.000001292 27 6 -0.000000115 0.000001195 -0.000000641 28 6 0.000000112 -0.000000604 -0.000001048 29 6 -0.000000175 0.000001947 -0.000000402 30 6 -0.000000070 0.000001037 -0.000000595 31 6 -0.000000284 0.000001765 -0.000000212 32 1 0.000000219 -0.000001364 -0.000002115 33 1 0.000000171 -0.000001487 0.000001434 34 1 0.000000231 -0.000002520 0.000000910 35 1 -0.000000156 0.000002075 -0.000002440 36 1 -0.000000096 0.000001575 -0.000002918 37 1 0.000000066 0.000000726 -0.000004101 38 1 -0.000000271 0.000001539 0.000001848 39 1 -0.000000358 0.000002971 0.000000649 40 1 0.000000215 -0.000001444 -0.000000832 41 1 -0.000000433 0.000003581 0.000000548 42 1 0.000000247 -0.000003061 0.000003414 43 1 0.000000556 -0.000003802 -0.000001961 44 1 -0.000000335 0.000001147 0.000006104 45 1 0.000000345 -0.000002652 -0.000001568 46 1 -0.000000193 0.000001912 -0.000000650 47 1 0.000000197 -0.000001339 -0.000001058 48 1 -0.000000375 0.000003224 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006104 RMS 0.000001643 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 0.000000045 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 55 DE= 5.05D-11 DEPred=-2.25D-12 R=-2.24D+01 Trust test=-2.24D+01 RLast= 5.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00034 0.00196 0.00330 0.00369 0.00513 Eigenvalues --- 0.00536 0.00987 0.01276 0.01364 0.01485 Eigenvalues --- 0.01790 0.01804 0.01865 0.01984 0.02061 Eigenvalues --- 0.02116 0.02131 0.02146 0.02161 0.02170 Eigenvalues --- 0.02176 0.02188 0.02201 0.02215 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02282 0.02371 Eigenvalues --- 0.02457 0.02505 0.02926 0.03791 0.04184 Eigenvalues --- 0.04740 0.04908 0.05134 0.05507 0.05587 Eigenvalues --- 0.05615 0.05696 0.05886 0.05916 0.06574 Eigenvalues --- 0.06777 0.07916 0.08915 0.09277 0.12407 Eigenvalues --- 0.13719 0.15018 0.15139 0.15909 0.15952 Eigenvalues --- 0.15995 0.16002 0.16006 0.16006 0.16009 Eigenvalues --- 0.16056 0.16104 0.16254 0.16495 0.17139 Eigenvalues --- 0.17834 0.18501 0.19641 0.20702 0.21884 Eigenvalues --- 0.22471 0.22567 0.23136 0.23506 0.23941 Eigenvalues --- 0.23984 0.24310 0.24619 0.24700 0.24970 Eigenvalues --- 0.25060 0.25666 0.25859 0.26261 0.26612 Eigenvalues --- 0.27428 0.28382 0.29251 0.30394 0.31703 Eigenvalues --- 0.31980 0.32850 0.33509 0.34365 0.34442 Eigenvalues --- 0.34514 0.34550 0.34608 0.34833 0.35182 Eigenvalues --- 0.35377 0.35399 0.35463 0.35477 0.35507 Eigenvalues --- 0.35554 0.35618 0.35862 0.35965 0.36367 Eigenvalues --- 0.38253 0.40867 0.41158 0.41759 0.42210 Eigenvalues --- 0.42838 0.43309 0.44582 0.45400 0.45729 Eigenvalues --- 0.46392 0.47008 0.47122 0.47535 0.47613 Eigenvalues --- 0.47743 0.48441 0.49928 0.51413 0.52003 Eigenvalues --- 0.53226 0.54391 0.55371 0.56613 0.61045 Eigenvalues --- 0.63237 0.65318 1.25483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.85601460D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09724 0.90276 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 0.00000 -0.00000 0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 -0.00000 2.55784 R15 2.19853 0.00000 -0.00000 0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R24 2.63803 0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59609 0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 0.00000 1.79182 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 0.00000 1.90851 A14 1.92571 -0.00000 -0.00000 0.00000 -0.00000 1.92571 A15 1.94263 0.00000 -0.00000 0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 0.00000 1.85446 A18 1.92018 -0.00000 0.00000 -0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 -0.00000 0.00000 1.89620 A25 1.94532 -0.00000 -0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 -0.00000 0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89931 0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 0.00000 0.00000 -0.00000 0.00000 2.09188 A45 1.99993 0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 0.00000 -0.00000 2.20549 A48 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 0.00000 -0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 0.00000 -0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 0.00000 -0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 -0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 0.00000 2.09624 A84 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80482 0.00000 0.00000 -0.00000 0.00000 -2.80482 D6 -0.72556 -0.00000 0.00000 -0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 -0.00000 0.00000 1.39687 D8 3.11396 0.00000 -0.00000 0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 -0.00000 0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 -0.00000 0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 0.00000 -0.00000 -0.01046 D16 -0.00372 0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 -0.00000 0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 -0.00000 -0.00000 0.00000 0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 -0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00000 0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 -0.00001 0.00000 -0.00000 1.24660 D32 -2.98885 -0.00000 -0.00001 0.00000 -0.00000 -2.98885 D33 -2.99463 -0.00000 -0.00000 0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 -0.00001 0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00001 0.00000 -0.00000 1.22424 D36 1.17167 -0.00000 -0.00000 0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 -0.00001 0.00000 -0.00000 -2.94038 D38 -0.89264 -0.00000 -0.00000 0.00000 -0.00000 -0.89264 D39 1.15748 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 0.00000 -0.00000 1.12354 D51 -2.01309 -0.00000 -0.00000 0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 -0.00000 0.00000 -0.00000 -0.98932 D53 2.15723 -0.00000 -0.00000 0.00000 -0.00000 2.15723 D54 1.12786 -0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 -0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06324 -0.00000 -0.00000 0.00000 -0.00000 -3.06324 D57 -1.07253 0.00000 -0.00000 0.00000 -0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 -0.00000 0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 -0.00001 0.00001 -0.00001 1.92718 D64 -1.24574 -0.00000 -0.00001 0.00001 -0.00001 -1.24575 D65 -2.17266 -0.00000 -0.00001 0.00001 -0.00001 -2.17266 D66 0.93760 -0.00000 -0.00001 0.00001 -0.00001 0.93759 D67 -0.11051 -0.00000 -0.00001 0.00001 -0.00001 -0.11052 D68 2.99974 -0.00000 -0.00001 0.00001 -0.00001 2.99974 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 0.00000 0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 0.00000 0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12053 -0.00000 -0.00001 -0.00001 -0.00002 -3.12055 D90 0.02138 -0.00000 -0.00001 -0.00001 -0.00002 0.02136 D91 0.01994 -0.00000 -0.00001 -0.00001 -0.00002 0.01992 D92 -3.12133 -0.00000 -0.00002 -0.00000 -0.00002 -3.12135 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 -0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 -0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13989 D112 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 -0.00000 0.00000 0.00000 -0.00032 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 0.000016 0.000004 NO Predicted change in Energy=-1.161306D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713796 2.562420 2 9 0 -3.569247 -1.143962 1.731349 3 9 0 -7.010175 -1.112385 -1.438994 4 8 0 -0.873668 0.291270 -1.258019 5 7 0 -2.131464 2.040654 0.731696 6 7 0 1.550471 -1.017448 0.229468 7 7 0 -1.824196 2.743504 -0.380959 8 7 0 -3.485732 3.761324 0.752654 9 7 0 8.661936 0.927554 -1.671004 10 6 0 -1.561456 -0.209439 -0.138603 11 6 0 -0.886587 -1.561874 0.255929 12 6 0 -1.438698 0.801548 1.026235 13 6 0 -3.038262 -0.457413 -0.476343 14 6 0 -0.805193 -2.513042 -0.941191 15 6 0 0.478582 -1.382900 0.865901 16 6 0 -3.968997 -0.908061 0.461430 17 6 0 -3.519368 -0.241664 -1.770111 18 6 0 2.652343 -0.968159 1.054875 19 6 0 -5.304112 -1.135606 0.170111 20 6 0 -4.850934 -0.455906 -2.113843 21 6 0 -3.122954 2.659229 1.391463 22 6 0 2.404348 -1.315421 2.360715 23 6 0 -5.722301 -0.899857 -1.131290 24 6 0 3.949164 -0.565486 0.491103 25 6 0 -2.666642 3.762964 -0.324932 26 6 0 5.113449 -0.519658 1.274034 27 6 0 4.034994 -0.215449 -0.865049 28 6 0 6.325585 -0.136950 0.724164 29 6 0 5.242178 0.168875 -1.426838 30 6 0 6.397474 0.210536 -0.633509 31 6 0 7.645519 0.605711 -1.205346 32 1 0 -1.526744 -2.011922 1.020651 33 1 0 -0.380793 1.026749 1.183417 34 1 0 -1.859958 0.400826 1.948005 35 1 0 -0.152249 -2.099658 -1.711254 36 1 0 -1.796759 -2.677390 -1.370581 37 1 0 -0.403619 -3.479055 -0.624251 38 1 0 -1.072806 1.246461 -1.314450 39 1 0 -2.815693 0.097143 -2.521985 40 1 0 -5.988983 -1.484014 0.933924 41 1 0 -5.210755 -0.284923 -3.122153 42 1 0 -3.536281 2.282151 2.316583 43 1 0 3.087456 -1.360533 3.196786 44 1 0 -2.681036 4.529537 -1.087683 45 1 0 5.079857 -0.785884 2.325190 46 1 0 3.137090 -0.249205 -1.471476 47 1 0 7.218657 -0.105691 1.339043 48 1 0 5.296512 0.437535 -2.476507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753217 4.678896 0.000000 4 O 4.610605 4.273448 6.297597 0.000000 5 N 5.075405 3.634323 6.201240 2.932807 0.000000 6 N 2.562361 5.336961 8.722238 3.130784 4.812573 7 N 5.930088 4.755990 6.548412 2.772397 1.351449 8 N 7.155943 5.002664 6.401411 4.786121 2.189792 9 N 9.352613 12.863476 15.806020 9.565729 11.113480 10 C 3.861222 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392979 3.841130 12 C 3.672112 2.970090 6.386068 2.407791 1.449849 13 C 5.017564 2.372172 4.139056 2.420126 2.919243 14 C 3.916352 4.081279 6.380553 2.822983 5.029283 15 C 1.749924 4.146204 7.840102 3.023650 4.307095 16 C 5.229512 1.352089 3.591953 3.738444 3.484895 17 C 6.259354 3.616193 3.612967 2.746996 3.659821 18 C 2.537978 6.260727 9.980203 4.400954 5.660584 19 C 6.536788 2.333944 2.345295 4.868713 4.524345 20 C 7.405308 4.111162 2.355570 4.136345 4.661054 21 C 5.958773 3.844342 6.111224 4.205505 1.342007 22 C 1.711966 6.009104 10.154421 5.140242 5.872864 23 C 7.497861 3.590255 1.341071 4.994406 5.001143 24 C 3.979085 7.641947 11.141432 5.201266 6.619961 25 C 7.072225 5.396380 6.623930 4.017220 2.090271 26 C 4.702262 8.717115 12.437608 6.550913 7.703121 27 C 4.977247 8.088751 11.096381 4.950369 6.757573 28 C 6.077373 9.996808 13.545229 7.479416 8.732908 29 C 6.294724 9.451926 12.319170 6.119400 7.907807 30 C 6.767011 10.332605 13.496814 7.298358 8.829263 31 C 8.191564 11.724184 14.757907 8.525151 10.069785 32 H 2.767124 2.330293 6.076762 3.305078 4.107621 33 H 3.270266 3.895954 7.443228 2.597010 2.072897 34 H 3.416077 2.314083 6.347150 3.356093 2.059650 35 H 4.385225 4.943758 6.933973 2.538189 5.198795 36 H 4.784491 3.887812 5.443678 3.110902 5.176054 37 H 3.821733 4.585052 7.064808 3.852008 5.940642 38 H 5.207864 4.606868 6.389994 0.977358 2.436845 39 H 6.469663 4.494333 4.497723 2.325243 3.851213 40 H 6.938359 2.570340 2.609920 5.841463 5.229210 41 H 8.360994 5.195092 2.599159 4.755767 5.453668 42 H 5.866371 3.475894 6.139640 4.881690 2.131596 43 H 2.446067 6.819538 11.113694 6.185810 6.699392 44 H 8.005356 6.397222 7.120123 4.610694 3.131567 45 H 4.432917 8.676858 12.666672 7.031651 7.907698 46 H 4.909960 7.485561 10.183964 4.052635 6.152648 47 H 6.775318 10.844850 14.532398 8.508116 9.612514 48 H 7.118628 9.940265 12.447218 6.291044 8.248478 6 7 8 9 10 6 N 0.000000 7 N 5.089769 0.000000 8 N 6.962307 2.254271 0.000000 9 N 7.613657 10.720114 12.707093 0.000000 10 C 3.236116 2.974499 4.501570 10.399941 0.000000 11 C 2.497268 4.452080 5.944639 10.054085 1.562109 12 C 3.588692 2.428991 3.609082 10.455323 1.547260 13 C 4.676353 3.424752 4.416832 11.842297 1.535094 14 C 3.025953 5.383632 7.030083 10.099350 2.553951 15 C 1.299056 4.887193 6.495510 8.873634 2.558866 16 C 5.525423 4.317837 4.703351 12.940527 2.577666 17 C 5.504854 3.703320 4.731743 12.237690 2.548779 18 C 1.377625 5.989780 7.754696 6.865811 4.444790 19 C 6.855858 5.240323 5.256024 14.237164 3.867889 20 C 6.839914 4.732891 5.278789 13.590722 3.844864 21 C 6.058802 2.198944 1.324499 12.298823 3.606749 22 C 2.315191 6.470876 7.940544 7.774517 4.816367 23 C 7.399912 5.388163 5.502553 14.509894 4.332982 24 C 2.454884 6.711303 8.606240 5.395748 5.557899 25 C 6.398729 1.323689 1.353553 11.755345 4.127486 26 C 3.746161 7.843350 9.620007 4.833160 6.829798 27 C 2.830905 6.581781 8.659850 4.833696 5.643404 28 C 4.880749 8.714197 10.557428 3.511202 7.934421 29 C 4.216565 7.593169 9.686707 3.511404 6.934848 30 C 5.074062 8.606716 10.592795 2.591969 7.985354 31 C 6.468612 9.742960 11.734411 1.163411 9.304343 32 H 3.329294 4.966595 6.102444 10.940509 2.143366 33 H 2.969602 2.734581 4.159820 9.483064 2.160987 34 H 4.073806 3.303558 3.919815 11.139342 2.194416 35 H 2.799435 5.293515 7.178723 9.319630 2.834082 36 H 4.064420 5.510553 6.986973 11.066625 2.768378 37 H 3.256811 6.387290 7.988640 10.134012 3.502403 38 H 3.793487 1.917584 4.052119 9.746488 1.934177 39 H 5.279790 3.545460 4.959681 11.539052 2.710647 40 H 7.586653 6.078345 5.814868 15.074838 4.730523 41 H 7.581829 5.306062 5.861906 14.000982 4.714302 42 H 6.412366 3.228129 2.153226 12.904739 4.016951 43 H 3.359316 7.332646 8.684123 7.746325 5.836285 44 H 7.099970 2.103223 2.150471 11.915434 4.961059 45 H 4.111234 8.212538 9.824423 5.633536 7.107012 46 H 2.449647 5.895751 8.055610 5.652301 4.884103 47 H 5.847289 9.635845 11.396561 3.494429 8.904190 48 H 4.844802 7.772599 9.929898 3.495001 7.274346 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814835 4.491105 17 C 3.574819 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457499 5.915106 4.280829 2.221027 19 C 4.438874 4.407601 2.451923 4.834521 5.829651 20 C 4.749215 4.804648 2.442783 4.687744 6.175916 21 C 4.910040 2.533987 3.634465 6.129084 5.439309 22 C 3.914219 4.586000 6.197345 4.757944 2.438770 23 C 5.074128 5.089101 2.797995 5.178461 6.532461 24 C 4.942933 5.584282 7.054910 5.333699 3.585189 25 C 5.644457 3.479006 4.239411 6.575181 6.147392 26 C 6.174397 6.688618 8.337750 6.626546 4.732203 27 C 5.224118 5.879841 7.088059 5.358371 4.123978 28 C 7.366482 7.826628 9.445927 7.698520 5.979960 29 C 6.587029 7.145064 8.358311 6.633191 5.509674 30 C 7.549177 8.031788 9.460653 7.706552 6.310352 31 C 8.923596 9.356351 10.761266 9.011710 7.720727 32 H 1.094140 2.814853 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150203 2.577935 34 H 2.768170 1.089816 2.828859 4.236816 3.133911 35 H 2.167550 4.191156 3.542745 1.090972 2.748348 36 H 2.172171 4.239804 2.696161 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732879 3.787453 3.751569 39 H 3.767040 3.870680 2.131130 3.654324 4.951822 40 H 5.147833 5.092878 3.427757 5.607730 6.468713 41 H 5.633869 5.711213 3.427796 5.397230 7.034108 42 H 5.103303 2.873507 3.943815 6.408261 5.626385 43 H 4.947948 5.465524 7.199439 5.796882 3.498535 44 H 6.490811 4.462057 5.036965 7.289592 6.982592 45 H 6.362582 6.833651 8.594204 6.948822 4.863917 46 H 4.571324 5.317939 6.258483 4.576871 3.717023 47 H 8.305936 8.710380 10.422270 8.681991 6.876317 48 H 7.049437 7.600313 8.618007 6.949382 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648153 6.826299 0.000000 19 C 1.385344 2.783685 8.007249 0.000000 20 C 2.759400 1.391805 8.161027 2.425656 0.000000 21 C 3.782368 4.309046 6.828272 4.544219 4.997715 22 C 6.662789 7.301170 1.373794 8.015700 8.567354 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925624 7.810053 1.470282 9.276379 9.178207 25 C 4.912532 4.341973 7.251137 5.585455 5.076436 26 C 9.126993 9.158036 2.511219 10.493980 10.524766 27 C 8.142673 7.608430 2.482822 9.441247 8.976470 28 C 10.326764 10.156548 3.780606 11.685638 11.535623 29 C 9.464201 8.777874 3.762844 10.745983 10.135741 30 C 10.483981 9.992001 4.273870 11.806143 11.364955 31 C 11.830749 11.211231 5.702409 13.138379 12.574328 32 H 2.737852 3.859108 4.307596 3.969869 4.826642 33 H 4.140044 4.492533 3.632643 5.471896 5.749118 34 H 2.893292 4.121993 4.799236 4.169380 5.116497 35 H 4.550607 3.846179 4.098476 5.568718 4.994160 36 H 3.347447 3.009944 5.347787 4.129449 3.849079 37 H 4.527762 4.636980 4.296856 5.489772 5.580047 38 H 4.022889 2.899622 4.939128 5.077609 4.220348 39 H 3.352806 1.084095 6.620288 3.867722 2.148173 40 H 2.152978 3.867071 8.657555 1.083442 3.411898 41 H 3.843479 2.165798 8.929877 3.401673 1.084156 42 H 3.715682 4.803228 7.103203 4.406090 5.371588 43 H 7.581585 8.340986 2.220599 8.923552 9.593705 44 H 5.798798 4.892123 7.953625 6.368391 5.533182 45 H 9.239605 9.540144 2.745860 10.611008 10.882763 46 H 7.393692 6.663157 2.671016 8.644906 8.016476 47 H 11.250671 11.179915 4.655730 12.619306 12.558667 48 H 9.812837 8.870178 4.630148 11.038686 10.193156 21 22 23 24 25 21 C 0.000000 22 C 6.876654 0.000000 23 C 5.078186 8.854898 0.000000 24 C 7.824596 2.538564 9.812299 0.000000 25 C 2.091044 7.662743 5.632865 7.947973 0.000000 26 C 8.829351 3.025449 11.106017 1.403795 9.023710 27 C 8.036905 3.778161 9.784892 1.403225 7.812260 28 C 9.876173 4.409443 12.213774 2.425971 9.857488 29 C 9.171702 4.960038 11.020406 2.426864 8.756774 30 C 10.036691 5.219097 12.180710 2.803780 9.740285 31 C 11.265894 6.624003 13.452540 4.232337 10.820537 32 H 4.950257 4.211220 4.844609 5.688424 6.038151 33 H 3.198082 3.824762 6.131997 4.665087 3.871317 34 H 2.646750 4.615208 5.107987 6.066484 4.137748 35 H 6.410846 4.871566 5.727247 4.901597 6.527970 36 H 6.153632 5.781594 4.315873 6.398566 6.582419 37 H 7.009737 4.634222 5.932767 5.355336 7.593267 38 H 3.677090 5.671039 5.124260 5.635899 3.138829 39 H 4.687619 7.285940 3.372894 7.435124 4.276389 40 H 5.058649 8.515408 2.162745 9.990323 6.336675 41 H 5.779245 9.439998 2.145544 9.850810 5.539164 42 H 1.081145 6.945182 5.176069 8.214214 3.150664 43 H 7.614911 1.080595 9.826306 2.948789 8.471267 44 H 3.136799 8.480337 6.223303 8.509488 1.081494 45 H 8.945768 2.727640 11.342260 2.165853 9.366078 46 H 7.472855 4.044678 8.889763 2.147374 7.148101 47 H 10.704973 5.068020 13.198547 3.408812 10.744972 48 H 9.528092 5.902219 11.180898 3.410001 8.893794 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141344 8.078520 7.520930 8.394569 33 H 5.708438 5.023787 6.822067 6.258369 7.064865 34 H 7.066111 6.560757 8.293979 7.866620 8.653647 35 H 6.255871 4.668973 7.193457 5.858923 7.028328 36 H 7.707189 6.350281 8.764375 7.592828 8.719452 37 H 6.542137 5.514563 7.633484 6.769533 7.737444 38 H 6.934635 5.331862 7.797817 6.407249 7.572443 39 H 8.812575 7.055144 9.703362 8.132267 9.405404 40 H 11.149424 10.262830 12.389800 11.595008 12.599708 41 H 11.223669 9.517522 12.161545 10.599238 11.882332 42 H 9.151768 8.583996 10.278338 9.774481 10.567597 43 H 2.916966 4.325222 4.253996 5.325393 5.300531 44 H 9.582592 8.226148 10.304276 9.050289 10.063766 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384816 3.251649 0.000000 34 H 10.016970 2.606218 1.778850 0.000000 35 H 8.269229 3.059450 4.266822 4.749618 0.000000 36 H 9.998133 2.496746 4.716832 4.526856 1.776020 37 H 9.044977 2.473780 4.854941 4.877592 1.774120 38 H 8.742519 4.034330 2.601248 3.460971 3.493049 39 H 10.556000 4.319700 4.530221 4.581098 3.546427 40 H 13.958620 4.494195 6.149632 4.650788 6.437658 41 H 13.028859 5.806659 6.602041 6.115930 5.556292 42 H 11.842596 4.914951 3.580113 2.546624 6.846561 43 H 6.634818 5.143026 4.667067 5.398031 5.927128 44 H 11.047534 6.969085 4.766397 5.189973 7.122487 45 H 4.580812 6.844865 5.865832 7.050644 6.737494 46 H 4.596481 5.573976 4.588247 6.089818 3.781722 47 H 2.676233 8.956402 7.684938 9.113103 8.222559 48 H 2.676185 8.049023 6.780413 8.413841 6.059040 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990472 4.822312 0.000000 39 H 3.172064 4.712609 2.411789 0.000000 40 H 4.930479 6.132241 6.056358 4.951074 0.000000 41 H 4.521866 6.288923 4.768181 2.498500 4.300607 42 H 6.420137 7.187042 4.508411 5.357728 4.702286 43 H 6.815461 5.592501 6.667491 8.347234 9.355081 44 H 7.266483 8.339001 3.662843 4.660630 7.154872 45 H 8.032706 6.783870 7.431869 9.306694 11.177756 46 H 5.499921 4.866862 4.470446 6.054679 9.518188 47 H 9.758762 8.563481 8.810090 10.753458 13.285543 48 H 7.825620 7.159751 6.524795 8.119471 11.945116 41 42 43 44 45 41 H 0.000000 42 H 6.242882 0.000000 43 H 10.485525 7.610374 0.000000 44 H 5.806683 4.167879 9.291130 0.000000 45 H 11.654236 9.146079 2.249347 10.006642 0.000000 46 H 8.509555 8.080287 4.798977 7.538850 4.298494 47 H 13.206994 11.060111 4.700282 11.197244 2.451451 48 H 10.551847 10.217366 6.348167 9.072739 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741427 0.0622863 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2520874028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3023 274. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2916 1152. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000429 -0.000003170 -0.000002049 2 9 0.000000289 -0.000002310 -0.000000785 3 9 -0.000000172 0.000001433 -0.000000239 4 8 -0.000000219 0.000001488 0.000000617 5 7 -0.000000033 -0.000001037 0.000002965 6 7 0.000000065 -0.000000257 -0.000001314 7 7 -0.000000163 0.000000408 0.000003714 8 7 -0.000000013 -0.000001160 0.000005250 9 7 -0.000000301 0.000002409 0.000000002 10 6 0.000000000 0.000000090 0.000000048 11 6 0.000000136 -0.000000399 -0.000001670 12 6 0.000000126 -0.000001373 0.000001280 13 6 -0.000000049 0.000000425 0.000000039 14 6 -0.000000030 0.000001117 -0.000002845 15 6 0.000000244 -0.000001019 -0.000001720 16 6 0.000000156 -0.000000757 -0.000000392 17 6 -0.000000272 0.000001997 0.000000297 18 6 0.000000204 -0.000001192 -0.000001529 19 6 0.000000044 -0.000000474 -0.000000517 20 6 -0.000000254 0.000002366 0.000000250 21 6 0.000000056 -0.000001815 0.000003830 22 6 0.000000394 -0.000002798 -0.000001871 23 6 -0.000000130 0.000001103 -0.000000149 24 6 0.000000084 -0.000000457 -0.000001169 25 6 -0.000000234 0.000000271 0.000005115 26 6 0.000000149 -0.000001374 -0.000001281 27 6 -0.000000125 0.000001200 -0.000000658 28 6 0.000000108 -0.000000644 -0.000000962 29 6 -0.000000251 0.000001969 -0.000000448 30 6 -0.000000135 0.000001030 -0.000000556 31 6 -0.000000120 0.000001815 -0.000000289 32 1 0.000000223 -0.000001356 -0.000002123 33 1 0.000000147 -0.000001495 0.000001433 34 1 0.000000253 -0.000002510 0.000000887 35 1 -0.000000160 0.000002069 -0.000002436 36 1 -0.000000089 0.000001576 -0.000002916 37 1 0.000000067 0.000000719 -0.000004099 38 1 -0.000000249 0.000001525 0.000001825 39 1 -0.000000370 0.000002951 0.000000643 40 1 0.000000203 -0.000001437 -0.000000831 41 1 -0.000000440 0.000003575 0.000000535 42 1 0.000000239 -0.000003033 0.000003422 43 1 0.000000547 -0.000003810 -0.000001984 44 1 -0.000000360 0.000001181 0.000006085 45 1 0.000000358 -0.000002684 -0.000001591 46 1 -0.000000198 0.000001941 -0.000000643 47 1 0.000000218 -0.000001364 -0.000001068 48 1 -0.000000374 0.000003266 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000024 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 56 DE= 1.14D-11 DEPred=-1.16D-11 R=-9.79D-01 Trust test=-9.79D-01 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00052 0.00199 0.00313 0.00355 0.00509 Eigenvalues --- 0.00530 0.00985 0.01262 0.01365 0.01483 Eigenvalues --- 0.01786 0.01797 0.01862 0.01982 0.02061 Eigenvalues --- 0.02116 0.02131 0.02147 0.02161 0.02170 Eigenvalues --- 0.02177 0.02188 0.02200 0.02214 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02282 0.02367 Eigenvalues --- 0.02456 0.02505 0.02919 0.03785 0.04086 Eigenvalues --- 0.04737 0.04894 0.05121 0.05510 0.05585 Eigenvalues --- 0.05615 0.05697 0.05897 0.05917 0.06570 Eigenvalues --- 0.06780 0.07910 0.08912 0.09275 0.12378 Eigenvalues --- 0.13743 0.15022 0.15093 0.15907 0.15950 Eigenvalues --- 0.15995 0.16001 0.16006 0.16006 0.16009 Eigenvalues --- 0.16056 0.16103 0.16253 0.16491 0.17147 Eigenvalues --- 0.17801 0.18461 0.19640 0.20736 0.21876 Eigenvalues --- 0.22468 0.22565 0.23088 0.23481 0.23941 Eigenvalues --- 0.23985 0.24299 0.24616 0.24697 0.24969 Eigenvalues --- 0.25060 0.25673 0.25859 0.26270 0.26628 Eigenvalues --- 0.27424 0.28396 0.29252 0.30373 0.31708 Eigenvalues --- 0.32008 0.32878 0.33530 0.34359 0.34442 Eigenvalues --- 0.34514 0.34550 0.34598 0.34833 0.35180 Eigenvalues --- 0.35377 0.35399 0.35464 0.35476 0.35507 Eigenvalues --- 0.35553 0.35618 0.35862 0.35963 0.36367 Eigenvalues --- 0.38281 0.40857 0.41134 0.41749 0.42206 Eigenvalues --- 0.42837 0.43312 0.44591 0.45383 0.45724 Eigenvalues --- 0.46391 0.47008 0.47116 0.47535 0.47612 Eigenvalues --- 0.47738 0.48437 0.49942 0.51417 0.52003 Eigenvalues --- 0.53231 0.54400 0.55365 0.56607 0.61039 Eigenvalues --- 0.63207 0.65322 1.25478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.19852268D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54860 0.45140 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 0.00000 -0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 -0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 -0.00000 0.00000 0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 0.00000 -0.00000 0.00000 0.00000 1.85446 A18 1.92018 -0.00000 -0.00000 0.00000 0.00000 1.92018 A19 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94532 0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 -0.00000 0.00000 0.00000 0.00000 1.90526 A27 2.14809 0.00000 -0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 -0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 0.00000 2.07776 A47 2.20549 -0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 -0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 0.00000 0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 0.00000 -0.00000 0.00000 -0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 0.00000 0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80482 -0.00000 -0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 -0.00000 0.00000 0.00000 -0.72555 D7 1.39687 0.00000 -0.00000 0.00000 0.00000 1.39688 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00001 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10596 D12 -3.11945 0.00000 0.00000 -0.00000 -0.00000 -3.11946 D13 2.12778 -0.00000 0.00000 -0.00001 -0.00001 2.12777 D14 -2.06823 -0.00000 0.00000 -0.00001 -0.00001 -2.06823 D15 -0.01046 0.00000 0.00000 -0.00001 -0.00001 -0.01047 D16 -0.00372 0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 -0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 -0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92454 0.00000 0.00000 -0.00001 -0.00000 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24659 D32 -2.98885 0.00000 0.00000 -0.00001 -0.00001 -2.98885 D33 -2.99464 0.00000 0.00000 -0.00001 -0.00000 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82351 D35 1.22424 0.00000 0.00000 -0.00001 -0.00001 1.22423 D36 1.17167 0.00000 0.00000 -0.00001 -0.00000 1.17166 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89264 0.00000 0.00000 -0.00001 -0.00000 -0.89265 D39 1.15748 -0.00000 -0.00000 -0.00000 -0.00000 1.15748 D40 -0.92715 -0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 -0.00000 -2.01310 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92718 0.00000 0.00000 -0.00001 -0.00001 1.92717 D64 -1.24575 0.00000 0.00000 -0.00001 -0.00001 -1.24576 D65 -2.17266 0.00000 0.00000 -0.00001 -0.00001 -2.17267 D66 0.93759 0.00000 0.00000 -0.00001 -0.00001 0.93758 D67 -0.11052 0.00000 0.00000 -0.00001 -0.00001 -0.11053 D68 2.99974 -0.00000 0.00000 -0.00001 -0.00001 2.99973 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12055 0.00000 0.00001 0.00001 0.00002 -3.12053 D90 0.02136 0.00000 0.00001 0.00001 0.00002 0.02138 D91 0.01992 0.00000 0.00001 0.00001 0.00002 0.01994 D92 -3.12135 0.00000 0.00001 0.00001 0.00002 -3.12133 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13989 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.749287D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713767 2.562430 2 9 0 -3.569251 -1.143972 1.731345 3 9 0 -7.010167 -1.112398 -1.439013 4 8 0 -0.873667 0.291281 -1.258008 5 7 0 -2.131477 2.040655 0.731704 6 7 0 1.550474 -1.017444 0.229470 7 7 0 -1.824203 2.743511 -0.380946 8 7 0 -3.485755 3.761318 0.752655 9 7 0 8.661945 0.927520 -1.671021 10 6 0 -1.561457 -0.209434 -0.138597 11 6 0 -0.886584 -1.561867 0.255936 12 6 0 -1.438708 0.801551 1.026244 13 6 0 -3.038260 -0.457413 -0.476343 14 6 0 -0.805187 -2.513034 -0.941184 15 6 0 0.478585 -1.382888 0.865906 16 6 0 -3.968997 -0.908068 0.461425 17 6 0 -3.519362 -0.241661 -1.770112 18 6 0 2.652347 -0.968148 1.054878 19 6 0 -5.304111 -1.135617 0.170099 20 6 0 -4.850926 -0.455907 -2.113851 21 6 0 -3.122977 2.659223 1.391464 22 6 0 2.404350 -1.315396 2.360721 23 6 0 -5.722295 -0.899865 -1.131302 24 6 0 3.949168 -0.565484 0.491101 25 6 0 -2.666655 3.762966 -0.324924 26 6 0 5.113456 -0.519669 1.274028 27 6 0 4.034995 -0.215443 -0.865050 28 6 0 6.325593 -0.136970 0.724154 29 6 0 5.242181 0.168872 -1.426843 30 6 0 6.397480 0.210519 -0.633518 31 6 0 7.645526 0.605684 -1.205359 32 1 0 -1.526740 -2.011917 1.020657 33 1 0 -0.380805 1.026756 1.183431 34 1 0 -1.859971 0.400826 1.948011 35 1 0 -0.152247 -2.099647 -1.711249 36 1 0 -1.796754 -2.677388 -1.370572 37 1 0 -0.403608 -3.479046 -0.624245 38 1 0 -1.072805 1.246471 -1.314436 39 1 0 -2.815686 0.097152 -2.521981 40 1 0 -5.988983 -1.484031 0.933908 41 1 0 -5.210744 -0.284921 -3.122161 42 1 0 -3.536311 2.282139 2.316578 43 1 0 3.087458 -1.360498 3.196792 44 1 0 -2.681047 4.529542 -1.087671 45 1 0 5.079867 -0.785901 2.325183 46 1 0 3.137088 -0.249190 -1.471474 47 1 0 7.218668 -0.105722 1.339030 48 1 0 5.296513 0.437534 -2.476511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753222 4.678896 0.000000 4 O 4.610596 4.273448 6.297596 0.000000 5 N 5.075395 3.634326 6.201240 2.932806 0.000000 6 N 2.562361 5.336968 8.722238 3.130784 4.812584 7 N 5.930074 4.755995 6.548417 2.772398 1.351449 8 N 7.155934 5.002666 6.401406 4.786119 2.189792 9 N 9.352613 12.863489 15.806018 9.565734 11.113511 10 C 3.861217 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369706 2.392979 3.841130 12 C 3.672102 2.970091 6.386067 2.407791 1.449849 13 C 5.017563 2.372172 4.139056 2.420126 2.919242 14 C 3.916358 4.081273 6.380548 2.822986 5.029282 15 C 1.749924 4.146208 7.840103 3.023646 4.307097 16 C 5.229515 1.352089 3.591953 3.738443 3.484895 17 C 6.259353 3.616193 3.612967 2.746995 3.659818 18 C 2.537978 6.260735 9.980204 4.400951 5.660593 19 C 6.536793 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661052 21 C 5.958766 3.844342 6.111217 4.205502 1.342007 22 C 1.711966 6.009111 10.154424 5.140234 5.872862 23 C 7.497865 3.590255 1.341071 4.994405 5.001142 24 C 3.979085 7.641956 11.141431 5.201266 6.619978 25 C 7.072212 5.396384 6.623932 4.017219 2.090271 26 C 4.702261 8.717127 12.437611 6.550915 7.703144 27 C 4.977247 8.088758 11.096377 4.950368 6.757587 28 C 6.077373 9.996821 13.545230 7.479419 8.732935 29 C 6.294724 9.451933 12.319165 6.119402 7.907827 30 C 6.767010 10.332616 13.496812 7.298362 8.829289 31 C 8.191564 11.724196 14.757905 8.525155 10.069814 32 H 2.767126 2.330292 6.076766 3.305078 4.107620 33 H 3.270252 3.895955 7.443228 2.597010 2.072897 34 H 3.416072 2.314084 6.347149 3.356093 2.059650 35 H 4.385231 4.943752 6.933963 2.538190 5.198795 36 H 4.784495 3.887802 5.443671 3.110909 5.176054 37 H 3.821742 4.585049 7.064806 3.852009 5.940642 38 H 5.207851 4.606869 6.389996 0.977358 2.436843 39 H 6.469660 4.494334 4.497723 2.325242 3.851209 40 H 6.938365 2.570340 2.609920 5.841463 5.229211 41 H 8.360995 5.195092 2.599159 4.755766 5.453665 42 H 5.866367 3.475891 6.139628 4.881686 2.131596 43 H 2.446067 6.819545 11.113698 6.185801 6.699387 44 H 8.005343 6.397227 7.120128 4.610693 3.131567 45 H 4.432916 8.676872 12.666676 7.031652 7.907723 46 H 4.909961 7.485565 10.183957 4.052633 6.152655 47 H 6.775318 10.844865 14.532401 8.508120 9.612544 48 H 7.118628 9.940271 12.447211 6.291046 8.248496 6 7 8 9 10 6 N 0.000000 7 N 5.089777 0.000000 8 N 6.962319 2.254271 0.000000 9 N 7.613657 10.720140 12.707133 0.000000 10 C 3.236120 2.974500 4.501569 10.399949 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588704 2.428991 3.609082 10.455348 1.547260 13 C 4.676354 3.424755 4.416829 11.842301 1.535094 14 C 3.025948 5.383635 7.030080 10.099340 2.553951 15 C 1.299056 4.887192 6.495512 8.873633 2.558865 16 C 5.525426 4.317842 4.703350 12.940534 2.577666 17 C 5.504853 3.703322 4.731735 12.237690 2.548778 18 C 1.377625 5.989783 7.754707 6.865811 4.444792 19 C 6.855860 5.240329 5.256022 14.237169 3.867889 20 C 6.839912 4.732894 5.278782 13.590719 3.844864 21 C 6.058816 2.198944 1.324499 12.298862 3.606747 22 C 2.315191 6.470868 7.940544 7.774516 4.816365 23 C 7.399912 5.388168 5.502548 14.509893 4.332982 24 C 2.454883 6.711314 8.606260 5.395748 5.557903 25 C 6.398738 1.323689 1.353553 11.755378 4.127486 26 C 3.746161 7.843366 9.620037 4.833161 6.829804 27 C 2.830906 6.581791 8.659866 4.833696 5.643408 28 C 4.880749 8.714218 10.557462 3.511202 7.934429 29 C 4.216565 7.593184 9.686730 3.511404 6.934853 30 C 5.074062 8.606736 10.592827 2.591969 7.985361 31 C 6.468612 9.742984 11.734448 1.163411 9.304351 32 H 3.329294 4.966596 6.102443 10.940508 2.143367 33 H 2.969618 2.734579 4.159821 9.483094 2.160987 34 H 4.073820 3.303558 3.919815 11.139368 2.194416 35 H 2.799431 5.293517 7.178719 9.319622 2.834081 36 H 4.064417 5.510559 6.986970 11.066617 2.768379 37 H 3.256801 6.387292 7.988639 10.133993 3.502403 38 H 3.793488 1.917585 4.052117 9.746499 1.934177 39 H 5.279788 3.545460 4.959672 11.539049 2.710647 40 H 7.586656 6.078351 5.814868 15.074844 4.730523 41 H 7.581826 5.306064 5.861897 14.000976 4.714302 42 H 6.412382 3.228129 2.153226 12.904782 4.016948 43 H 3.359316 7.332634 8.684120 7.746324 5.836282 44 H 7.099977 2.103223 2.150471 11.915466 4.961060 45 H 4.111233 8.212555 9.824455 5.633537 7.107018 46 H 2.449647 5.895754 8.055618 5.652301 4.884104 47 H 5.847289 9.635869 11.396601 3.494430 8.904198 48 H 4.844802 7.772613 9.929919 3.495001 7.274350 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530084 0.000000 14 C 1.531156 3.906225 3.070549 0.000000 15 C 1.505915 2.910927 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814829 4.491107 17 C 3.574820 3.638271 1.397084 3.634970 4.922862 18 C 3.676253 4.457509 5.915107 4.280826 2.221027 19 C 4.438874 4.407601 2.451923 4.834515 5.829653 20 C 4.749215 4.804647 2.442783 4.687741 6.175915 21 C 4.910039 2.533988 3.634460 6.129081 5.439313 22 C 3.914219 4.586000 6.197345 4.757945 2.438770 23 C 5.074129 5.089101 2.797995 5.178456 6.532462 24 C 4.942932 5.584297 7.054912 5.333694 3.585189 25 C 5.644457 3.479006 4.239412 6.575182 6.147392 26 C 6.174396 6.688637 8.337755 6.626538 4.732203 27 C 5.224118 5.879855 7.088060 5.358366 4.123978 28 C 7.366482 7.826650 9.445932 7.698510 5.979959 29 C 6.587029 7.145082 8.358312 6.633185 5.509674 30 C 7.549176 8.031810 9.460657 7.706544 6.310352 31 C 8.923596 9.356374 10.761270 9.011701 7.720726 32 H 1.094141 2.814851 2.634804 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150206 2.577937 34 H 2.768171 1.089816 2.828858 4.236815 3.133917 35 H 2.167550 4.191157 3.542739 1.090972 2.748349 36 H 2.172171 4.239804 2.696159 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718950 38 H 3.222966 2.410523 2.732880 3.787455 3.751564 39 H 3.767042 3.870678 2.131130 3.654326 4.951820 40 H 5.147833 5.092879 3.427757 5.607723 6.468716 41 H 5.633870 5.711212 3.427796 5.397228 7.034108 42 H 5.103301 2.873507 3.943807 6.408255 5.626390 43 H 4.947948 5.465521 7.199438 5.796885 3.498536 44 H 6.490812 4.462057 5.036967 7.289594 6.982590 45 H 6.362581 6.833671 8.594210 6.948813 4.863916 46 H 4.571324 5.317947 6.258480 4.576870 3.717023 47 H 8.305935 8.710404 10.422277 8.681981 6.876317 48 H 7.049436 7.600329 8.618007 6.949376 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648157 6.826298 0.000000 19 C 1.385344 2.783685 8.007252 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782365 4.309038 6.828285 4.544214 4.997706 22 C 6.662792 7.301168 1.373794 8.015704 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925629 7.810051 1.470282 9.276382 9.178205 25 C 4.912535 4.341971 7.251143 5.585458 5.076435 26 C 9.127000 9.158036 2.511219 10.493986 10.524766 27 C 8.142675 7.608426 2.482822 9.441248 8.976465 28 C 10.326772 10.156548 3.780605 11.685644 11.535622 29 C 9.464204 8.777870 3.762844 10.745984 10.135736 30 C 10.483987 9.992000 4.273870 11.806147 11.364953 31 C 11.830756 11.211230 5.702409 13.138384 12.574325 32 H 2.737855 3.859112 4.307596 3.969872 4.826647 33 H 4.140044 4.492532 3.632654 5.471896 5.749117 34 H 2.893291 4.121991 4.799249 4.169380 5.116495 35 H 4.550599 3.846173 4.098474 5.568709 4.994152 36 H 3.347439 3.009946 5.347785 4.129440 3.849079 37 H 4.527760 4.636981 4.296850 5.489769 5.580047 38 H 4.022891 2.899624 4.939124 5.077612 4.220350 39 H 3.352806 1.084095 6.620284 3.867723 2.148173 40 H 2.152978 3.867071 8.657560 1.083442 3.411898 41 H 3.843479 2.165798 8.929874 3.401672 1.084156 42 H 3.715674 4.803217 7.103220 4.406081 5.371574 43 H 7.581589 8.340984 2.220599 8.923557 9.593704 44 H 5.798803 4.892123 7.953628 6.368397 5.533184 45 H 9.239614 9.540145 2.745859 10.611017 10.882764 46 H 7.393691 6.663151 2.671016 8.644904 8.016468 47 H 11.250681 11.179917 4.655730 12.619314 12.558667 48 H 9.812838 8.870173 4.630147 11.038685 10.193149 21 22 23 24 25 21 C 0.000000 22 C 6.876657 0.000000 23 C 5.078180 8.854900 0.000000 24 C 7.824617 2.538564 9.812299 0.000000 25 C 2.091044 7.662737 5.632866 7.947987 0.000000 26 C 8.829382 3.025448 11.106019 1.403794 9.023732 27 C 8.036923 3.778160 9.784889 1.403225 7.812272 28 C 9.876208 4.409443 12.213777 2.425971 9.857514 29 C 9.171727 4.960037 11.020403 2.426864 8.756793 30 C 10.036723 5.219096 12.180710 2.803780 9.740310 31 C 11.265930 6.624002 13.452540 4.232337 10.820567 32 H 4.950255 4.211221 4.844613 5.688424 6.038151 33 H 3.198083 3.824758 6.131997 4.665106 3.871316 34 H 2.646750 4.615213 5.107986 6.066502 4.137748 35 H 6.410843 4.871568 5.727238 4.901593 6.527969 36 H 6.153627 5.781595 4.315868 6.398561 6.582421 37 H 7.009735 4.634224 5.932766 5.355324 7.593267 38 H 3.677087 5.671028 5.124262 5.635900 3.138828 39 H 4.687610 7.285935 3.372894 7.435120 4.276384 40 H 5.058646 8.515414 2.162745 9.990328 6.336679 41 H 5.779235 9.439996 2.145544 9.850806 5.539162 42 H 1.081145 6.945190 5.176056 8.214239 3.150664 43 H 7.614912 1.080595 9.826308 2.948789 8.471256 44 H 3.136799 8.480328 6.223308 8.509499 1.081494 45 H 8.945801 2.727639 11.342265 2.165852 9.366101 46 H 7.472864 4.044678 8.889757 2.147374 7.148105 47 H 10.705013 5.068020 13.198551 3.408812 10.745004 48 H 9.528114 5.902218 11.180893 3.410001 8.893811 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718333 2.452913 2.452739 1.428558 32 H 6.810521 6.141344 8.078519 7.520929 8.394568 33 H 5.708462 5.023806 6.822094 6.258391 7.064891 34 H 7.066134 6.560772 8.294005 7.866639 8.653670 35 H 6.255864 4.668969 7.193449 5.858918 7.028321 36 H 7.707182 6.350277 8.764366 7.592823 8.719445 37 H 6.542121 5.514552 7.633466 6.769520 7.737427 38 H 6.934639 5.331863 7.797824 6.407254 7.572450 39 H 8.812573 7.055138 9.703360 8.132262 9.405401 40 H 11.149432 10.262831 12.389808 11.595011 12.599714 41 H 11.223666 9.517514 12.161542 10.599230 11.882326 42 H 9.151804 8.584017 10.278378 9.774509 10.567634 43 H 2.916965 4.325221 4.253996 5.325392 5.300530 44 H 9.582611 8.226158 10.304300 9.050305 10.063789 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872975 2.146667 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794766 0.000000 33 H 8.384844 3.251646 0.000000 34 H 10.016996 2.606216 1.778850 0.000000 35 H 8.269221 3.059450 4.266827 4.749618 0.000000 36 H 9.998125 2.496746 4.716835 4.526853 1.776020 37 H 9.044959 2.473781 4.854942 4.877592 1.774119 38 H 8.742529 4.034329 2.601246 3.460970 3.493050 39 H 10.555996 4.319704 4.530220 4.581096 3.546424 40 H 13.958625 4.494197 6.149633 4.650788 6.437649 41 H 13.028852 5.806664 6.602040 6.115928 5.556284 42 H 11.842636 4.914947 3.580116 2.546624 6.846556 43 H 6.634818 5.143027 4.667060 5.398034 5.927132 44 H 11.047562 6.969086 4.766395 5.189974 7.122487 45 H 4.580813 6.844863 5.865855 7.050669 6.737486 46 H 4.596481 5.573977 4.588260 6.089828 3.781721 47 H 2.676233 8.956400 7.684966 9.113131 8.222550 48 H 2.676185 8.049023 6.780435 8.413859 6.059035 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990479 4.822313 0.000000 39 H 3.172071 4.712612 2.411790 0.000000 40 H 4.930468 6.132237 6.056360 4.951074 0.000000 41 H 4.521868 6.288924 4.768183 2.498499 4.300607 42 H 6.420128 7.187038 4.508407 5.357717 4.702278 43 H 6.815463 5.592505 6.667478 8.347228 9.355089 44 H 7.266487 8.339003 3.662843 4.660628 7.154879 45 H 8.032698 6.783852 7.431873 9.306693 11.177766 46 H 5.499920 4.866857 4.470444 6.054671 9.518186 47 H 9.758752 8.563461 8.810099 10.753457 13.285553 48 H 7.825616 7.159740 6.524800 8.119464 11.945116 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.485523 7.610381 0.000000 44 H 5.806683 4.167878 9.291117 0.000000 45 H 11.654235 9.146117 2.249346 10.006662 0.000000 46 H 8.509545 8.080299 4.798977 7.538851 4.298493 47 H 13.206992 11.060157 4.700282 11.197272 2.451451 48 H 10.551837 10.217390 6.348166 9.072754 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741429 0.0622862 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2518204077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3389 443. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 2808 2583. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000421 -0.000003105 -0.000002157 2 9 0.000000310 -0.000002291 -0.000000821 3 9 -0.000000157 0.000001429 -0.000000218 4 8 -0.000000132 0.000001458 0.000000552 5 7 0.000000043 -0.000001030 0.000002976 6 7 0.000000126 -0.000000195 -0.000001380 7 7 -0.000000164 0.000000329 0.000003663 8 7 -0.000000056 -0.000001105 0.000005244 9 7 -0.000000227 0.000002429 -0.000000034 10 6 -0.000000027 0.000000045 0.000000127 11 6 0.000000058 -0.000000359 -0.000001674 12 6 0.000000103 -0.000001356 0.000001377 13 6 -0.000000064 0.000000431 -0.000000064 14 6 -0.000000019 0.000001067 -0.000002877 15 6 0.000000154 -0.000001136 -0.000001557 16 6 0.000000060 -0.000000814 -0.000000340 17 6 -0.000000239 0.000001980 0.000000341 18 6 0.000000122 -0.000001198 -0.000001453 19 6 0.000000142 -0.000000461 -0.000000460 20 6 -0.000000319 0.000002349 0.000000273 21 6 0.000000059 -0.000001838 0.000003845 22 6 0.000000440 -0.000002869 -0.000001819 23 6 -0.000000133 0.000001142 -0.000000222 24 6 0.000000114 -0.000000442 -0.000001138 25 6 -0.000000237 0.000000255 0.000005206 26 6 0.000000287 -0.000001363 -0.000001227 27 6 -0.000000087 0.000001244 -0.000000860 28 6 0.000000132 -0.000000629 -0.000000977 29 6 -0.000000176 0.000001954 -0.000000412 30 6 -0.000000041 0.000001072 -0.000000613 31 6 -0.000000412 0.000001737 -0.000000146 32 1 0.000000234 -0.000001322 -0.000002146 33 1 0.000000108 -0.000001488 0.000001430 34 1 0.000000271 -0.000002486 0.000000872 35 1 -0.000000154 0.000002073 -0.000002445 36 1 -0.000000077 0.000001586 -0.000002906 37 1 0.000000052 0.000000734 -0.000004094 38 1 -0.000000256 0.000001585 0.000001762 39 1 -0.000000370 0.000002935 0.000000645 40 1 0.000000184 -0.000001436 -0.000000839 41 1 -0.000000447 0.000003580 0.000000511 42 1 0.000000249 -0.000003019 0.000003435 43 1 0.000000504 -0.000003831 -0.000002022 44 1 -0.000000353 0.000001181 0.000006052 45 1 0.000000397 -0.000002635 -0.000001598 46 1 -0.000000205 0.000001909 -0.000000638 47 1 0.000000179 -0.000001346 -0.000001056 48 1 -0.000000397 0.000003248 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006052 RMS 0.000001642 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 0.000000028 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 57 DE= -5.32D-11 DEPred=-1.75D-12 R= 3.04D+01 Trust test= 3.04D+01 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00041 0.00200 0.00332 0.00376 0.00513 Eigenvalues --- 0.00532 0.00986 0.01272 0.01364 0.01485 Eigenvalues --- 0.01790 0.01804 0.01863 0.01979 0.02061 Eigenvalues --- 0.02116 0.02131 0.02147 0.02161 0.02170 Eigenvalues --- 0.02176 0.02188 0.02200 0.02215 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02282 0.02369 Eigenvalues --- 0.02456 0.02505 0.02924 0.03785 0.04099 Eigenvalues --- 0.04741 0.04897 0.05128 0.05514 0.05587 Eigenvalues --- 0.05618 0.05700 0.05905 0.05928 0.06576 Eigenvalues --- 0.06779 0.07917 0.08915 0.09275 0.12397 Eigenvalues --- 0.13703 0.14997 0.15093 0.15910 0.15948 Eigenvalues --- 0.15994 0.16001 0.16006 0.16006 0.16009 Eigenvalues --- 0.16056 0.16105 0.16255 0.16485 0.17150 Eigenvalues --- 0.17827 0.18491 0.19643 0.20691 0.21872 Eigenvalues --- 0.22466 0.22561 0.23066 0.23482 0.23928 Eigenvalues --- 0.23985 0.24298 0.24615 0.24696 0.24970 Eigenvalues --- 0.25063 0.25676 0.25858 0.26247 0.26639 Eigenvalues --- 0.27427 0.28401 0.29252 0.30397 0.31700 Eigenvalues --- 0.31986 0.32845 0.33524 0.34355 0.34442 Eigenvalues --- 0.34511 0.34547 0.34606 0.34833 0.35178 Eigenvalues --- 0.35377 0.35399 0.35464 0.35476 0.35508 Eigenvalues --- 0.35554 0.35617 0.35861 0.35965 0.36362 Eigenvalues --- 0.38257 0.40845 0.41132 0.41749 0.42205 Eigenvalues --- 0.42840 0.43300 0.44591 0.45399 0.45720 Eigenvalues --- 0.46387 0.47005 0.47102 0.47535 0.47614 Eigenvalues --- 0.47738 0.48446 0.49914 0.51410 0.51988 Eigenvalues --- 0.53226 0.54392 0.55362 0.56604 0.61049 Eigenvalues --- 0.63187 0.65300 1.25458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.17883801D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74854 0.25146 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 -0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 -0.00000 0.00000 0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 0.00000 -0.00000 2.73982 R9 2.53603 0.00000 -0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 -0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 -0.00000 0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 -0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 0.00000 -0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 -0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 0.00000 -0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 -0.00000 0.00000 0.00000 1.90527 A27 2.14809 -0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 -0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 -0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 -0.00000 0.00000 0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 -0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 -0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 -0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72555 -0.00000 -0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 -0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00001 0.00001 -0.98121 D11 1.10596 0.00000 0.00000 0.00000 0.00001 1.10597 D12 -3.11946 0.00000 0.00000 0.00000 0.00001 -3.11945 D13 2.12777 0.00000 0.00000 0.00001 0.00001 2.12778 D14 -2.06823 0.00000 0.00000 0.00001 0.00001 -2.06822 D15 -0.01047 0.00000 0.00000 0.00001 0.00001 -0.01046 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 -0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00001 0.00001 -0.92453 D31 1.24659 0.00000 0.00000 0.00001 0.00001 1.24660 D32 -2.98885 0.00000 0.00000 0.00001 0.00001 -2.98884 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82351 0.00000 0.00000 0.00001 0.00001 -0.82350 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22424 D36 1.17166 0.00000 0.00000 0.00001 0.00001 1.17167 D37 -2.94039 0.00000 0.00000 0.00001 0.00001 -2.94038 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89264 D39 1.15748 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01310 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92717 0.00000 0.00000 0.00002 0.00002 1.92719 D64 -1.24576 0.00000 0.00000 0.00002 0.00002 -1.24574 D65 -2.17267 0.00000 0.00000 0.00002 0.00002 -2.17266 D66 0.93758 0.00000 0.00000 0.00002 0.00002 0.93760 D67 -0.11053 0.00000 0.00000 0.00002 0.00002 -0.11051 D68 2.99973 0.00000 0.00000 0.00002 0.00002 2.99975 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 -0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12053 -0.00000 -0.00000 -0.00000 -0.00001 -3.12054 D90 0.02138 -0.00000 -0.00000 -0.00000 -0.00001 0.02137 D91 0.01994 -0.00000 -0.00000 -0.00000 -0.00001 0.01994 D92 -3.12133 -0.00000 -0.00000 -0.00000 -0.00001 -3.12134 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 0.00199 0.00000 -0.00000 0.00000 0.00000 0.00199 D103 0.00026 0.00000 -0.00000 0.00000 0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13989 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 -0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.662573D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751641 -1.713809 2.562418 2 9 0 -3.569244 -1.143953 1.731354 3 9 0 -7.010180 -1.112381 -1.438982 4 8 0 -0.873669 0.291262 -1.258026 5 7 0 -2.131455 2.040654 0.731687 6 7 0 1.550469 -1.017450 0.229469 7 7 0 -1.824190 2.743499 -0.380972 8 7 0 -3.485719 3.761328 0.752645 9 7 0 8.661930 0.927578 -1.670995 10 6 0 -1.561455 -0.209443 -0.138607 11 6 0 -0.886588 -1.561878 0.255929 12 6 0 -1.438691 0.801547 1.026228 13 6 0 -3.038262 -0.457415 -0.476343 14 6 0 -0.805196 -2.513048 -0.941189 15 6 0 0.478581 -1.382906 0.865900 16 6 0 -3.968996 -0.908056 0.461435 17 6 0 -3.519371 -0.241670 -1.770110 18 6 0 2.652342 -0.968165 1.054876 19 6 0 -5.304113 -1.135599 0.170119 20 6 0 -4.850938 -0.455910 -2.113839 21 6 0 -3.122942 2.659235 1.391456 22 6 0 2.404347 -1.315434 2.360714 23 6 0 -5.722304 -0.899854 -1.131281 24 6 0 3.949162 -0.565487 0.491105 25 6 0 -2.666633 3.762962 -0.324945 26 6 0 5.113449 -0.519672 1.274033 27 6 0 4.034988 -0.215430 -0.865042 28 6 0 6.325584 -0.136958 0.724165 29 6 0 5.242171 0.168900 -1.426830 30 6 0 6.397469 0.210547 -0.633503 31 6 0 7.645513 0.605728 -1.205338 32 1 0 -1.526747 -2.011923 1.020650 33 1 0 -0.380785 1.026746 1.183406 34 1 0 -1.859950 0.400829 1.948001 35 1 0 -0.152251 -2.099668 -1.711253 36 1 0 -1.796763 -2.677395 -1.370580 37 1 0 -0.403626 -3.479063 -0.624247 38 1 0 -1.072805 1.246452 -1.314460 39 1 0 -2.815696 0.097132 -2.521987 40 1 0 -5.988983 -1.484002 0.933935 41 1 0 -5.210761 -0.284930 -3.122148 42 1 0 -3.536266 2.282161 2.316579 43 1 0 3.087456 -1.360548 3.196784 44 1 0 -2.681028 4.529532 -1.087698 45 1 0 5.079861 -0.785915 2.325185 46 1 0 3.137082 -0.249176 -1.471467 47 1 0 7.218658 -0.105710 1.339042 48 1 0 5.296502 0.437575 -2.476495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436829 0.000000 3 F 8.753215 4.678896 0.000000 4 O 4.610611 4.273448 6.297597 0.000000 5 N 5.075412 3.634321 6.201241 2.932807 0.000000 6 N 2.562361 5.336958 8.722238 3.130784 4.812565 7 N 5.930097 4.755988 6.548411 2.772397 1.351449 8 N 7.155950 5.002662 6.401413 4.786122 2.189792 9 N 9.352613 12.863468 15.806020 9.565724 11.113459 10 C 3.861226 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672118 2.970089 6.386068 2.407791 1.449849 13 C 5.017565 2.372172 4.139056 2.420126 2.919243 14 C 3.916349 4.081283 6.380555 2.822982 5.029283 15 C 1.749924 4.146202 7.840102 3.023653 4.307094 16 C 5.229511 1.352089 3.591953 3.738444 3.484894 17 C 6.259356 3.616193 3.612967 2.746996 3.659823 18 C 2.537978 6.260723 9.980203 4.400956 5.660579 19 C 6.536786 2.333944 2.345295 4.868713 4.524345 20 C 7.405308 4.111162 2.355570 4.136346 4.661056 21 C 5.958780 3.844340 6.111226 4.205506 1.342007 22 C 1.711966 6.009101 10.154420 5.140247 5.872866 23 C 7.497860 3.590255 1.341071 4.994406 5.001143 24 C 3.979086 7.641941 11.141432 5.201266 6.619951 25 C 7.072233 5.396377 6.623930 4.017221 2.090271 26 C 4.702262 8.717111 12.437609 6.550917 7.703119 27 C 4.977247 8.088743 11.096380 4.950362 6.757550 28 C 6.077373 9.996803 13.545229 7.479418 8.732901 29 C 6.294724 9.451917 12.319169 6.119392 7.907783 30 C 6.767011 10.332598 13.496813 7.298355 8.829246 31 C 8.191564 11.724177 14.757907 8.525146 10.069766 32 H 2.767123 2.330293 6.076759 3.305077 4.107621 33 H 3.270276 3.895953 7.443228 2.597010 2.072897 34 H 3.416082 2.314081 6.347150 3.356093 2.059650 35 H 4.385222 4.943761 6.933978 2.538189 5.198795 36 H 4.784488 3.887818 5.443681 3.110899 5.176054 37 H 3.821726 4.585055 7.064809 3.852007 5.940642 38 H 5.207872 4.606867 6.389994 0.977358 2.436845 39 H 6.469666 4.494333 4.497723 2.325243 3.851215 40 H 6.938356 2.570340 2.609920 5.841463 5.229209 41 H 8.360994 5.195092 2.599159 4.755767 5.453670 42 H 5.866376 3.475893 6.139644 4.881691 2.131596 43 H 2.446067 6.819534 11.113692 6.185815 6.699396 44 H 8.005365 6.397219 7.120122 4.610694 3.131567 45 H 4.432917 8.676856 12.666673 7.031658 7.907705 46 H 4.909960 7.485552 10.183962 4.052622 6.152617 47 H 6.775319 10.844846 14.532399 8.508120 9.612512 48 H 7.118628 9.940255 12.447217 6.291032 8.248445 6 7 8 9 10 6 N 0.000000 7 N 5.089764 0.000000 8 N 6.962299 2.254271 0.000000 9 N 7.613657 10.720095 12.707066 0.000000 10 C 3.236113 2.974498 4.501571 10.399934 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588684 2.428991 3.609082 10.455307 1.547260 13 C 4.676351 3.424751 4.416833 11.842292 1.535094 14 C 3.025957 5.383631 7.030083 10.099356 2.553951 15 C 1.299056 4.887193 6.495509 8.873633 2.558866 16 C 5.525420 4.317835 4.703351 12.940522 2.577666 17 C 5.504854 3.703320 4.731746 12.237689 2.548779 18 C 1.377625 5.989778 7.754691 6.865810 4.444789 19 C 6.855857 5.240321 5.256024 14.237161 3.867889 20 C 6.839914 4.732891 5.278793 13.590723 3.844865 21 C 6.058794 2.198944 1.324499 12.298798 3.606750 22 C 2.315191 6.470881 7.940546 7.774517 4.816369 23 C 7.399912 5.388162 5.502555 14.509892 4.332982 24 C 2.454883 6.711296 8.606229 5.395748 5.557896 25 C 6.398723 1.323689 1.353553 11.755321 4.127486 26 C 3.746161 7.843351 9.620005 4.833160 6.829798 27 C 2.830905 6.581759 8.659824 4.833696 5.643396 28 C 4.880749 8.714194 10.557419 3.511202 7.934420 29 C 4.216564 7.593144 9.686677 3.511404 6.934839 30 C 5.074062 8.606700 10.592773 2.591969 7.985349 31 C 6.468612 9.742942 11.734386 1.163411 9.304337 32 H 3.329295 4.966594 6.102444 10.940509 2.143366 33 H 2.969592 2.734581 4.159820 9.483045 2.160987 34 H 4.073797 3.303558 3.919815 11.139324 2.194416 35 H 2.799438 5.293515 7.178724 9.319636 2.834083 36 H 4.064423 5.510551 6.986974 11.066631 2.768377 37 H 3.256817 6.387289 7.988641 10.134025 3.502403 38 H 3.793485 1.917584 4.052120 9.746479 1.934177 39 H 5.279791 3.545461 4.959685 11.539052 2.710647 40 H 7.586651 6.078343 5.814867 15.074834 4.730523 41 H 7.581830 5.306063 5.861911 14.000985 4.714303 42 H 6.412358 3.228129 2.153226 12.904713 4.016952 43 H 3.359316 7.332653 8.684127 7.746325 5.836287 44 H 7.099965 2.103223 2.150471 11.915410 4.961058 45 H 4.111234 8.212549 9.824431 5.633536 7.107016 46 H 2.449646 5.895719 8.055576 5.652301 4.884091 47 H 5.847289 9.635846 11.396558 3.494429 8.904190 48 H 4.844802 7.772565 9.929858 3.495001 7.274334 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070553 0.000000 15 C 1.505916 2.910923 3.876381 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814838 4.491104 17 C 3.574818 3.638274 1.397084 3.634971 4.922863 18 C 3.676253 4.457494 5.915105 4.280831 2.221027 19 C 4.438874 4.407600 2.451923 4.834524 5.829650 20 C 4.749214 4.804649 2.442783 4.687745 6.175916 21 C 4.910040 2.533988 3.634466 6.129086 5.439308 22 C 3.914219 4.586001 6.197345 4.757942 2.438770 23 C 5.074128 5.089101 2.797995 5.178463 6.532461 24 C 4.942933 5.584273 7.054908 5.333703 3.585189 25 C 5.644457 3.479006 4.239411 6.575181 6.147392 26 C 6.174397 6.688615 8.337751 6.626546 4.732203 27 C 5.224118 5.879823 7.088054 5.358379 4.123978 28 C 7.366482 7.826621 9.445926 7.698521 5.979960 29 C 6.587029 7.145044 8.358306 6.633200 5.509674 30 C 7.549177 8.031774 9.460650 7.706557 6.310352 31 C 8.923596 9.356335 10.761262 9.011716 7.720726 32 H 1.094140 2.814853 2.634799 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150202 2.577934 34 H 2.768169 1.089816 2.828859 4.236816 3.133908 35 H 2.167550 4.191155 3.542748 1.090972 2.748347 36 H 2.172171 4.239804 2.696163 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718952 38 H 3.222967 2.410526 2.732879 3.787452 3.751572 39 H 3.767039 3.870681 2.131130 3.654322 4.951823 40 H 5.147834 5.092878 3.427757 5.607734 6.468712 41 H 5.633868 5.711214 3.427796 5.397230 7.034109 42 H 5.103304 2.873507 3.943817 6.408263 5.626382 43 H 4.947948 5.465526 7.199440 5.796880 3.498535 44 H 6.490811 4.462057 5.036964 7.289592 6.982592 45 H 6.362582 6.833655 8.594207 6.948819 4.863917 46 H 4.571324 5.317913 6.258475 4.576884 3.717022 47 H 8.305936 8.710377 10.422271 8.681991 6.876317 48 H 7.049437 7.600288 8.618000 6.949393 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648151 6.826300 0.000000 19 C 1.385343 2.783685 8.007247 0.000000 20 C 2.759401 1.391805 8.161027 2.425656 0.000000 21 C 3.782368 4.309049 6.828266 4.544219 4.997719 22 C 6.662787 7.301172 1.373794 8.015698 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925621 7.810053 1.470282 9.276376 9.178208 25 C 4.912530 4.341974 7.251135 5.585453 5.076437 26 C 9.126991 9.158038 2.511219 10.493978 10.524768 27 C 8.142668 7.608427 2.482822 9.441243 8.976469 28 C 10.326761 10.156550 3.780606 11.685636 11.535625 29 C 9.464195 8.777871 3.762844 10.745979 10.135740 30 C 10.483977 9.992001 4.273870 11.806140 11.364956 31 C 11.830744 11.211230 5.702409 13.138376 12.574329 32 H 2.737851 3.859105 4.307596 3.969867 4.826639 33 H 4.140044 4.492533 3.632637 5.471895 5.749118 34 H 2.893291 4.121993 4.799229 4.169380 5.116498 35 H 4.550611 3.846182 4.098476 5.568723 4.994164 36 H 3.347452 3.009943 5.347788 4.129455 3.849080 37 H 4.527764 4.636979 4.296859 5.489774 5.580047 38 H 4.022889 2.899622 4.939129 5.077609 4.220348 39 H 3.352806 1.084095 6.620290 3.867722 2.148174 40 H 2.152979 3.867071 8.657552 1.083442 3.411898 41 H 3.843479 2.165798 8.929878 3.401673 1.084156 42 H 3.715683 4.803232 7.103195 4.406093 5.371592 43 H 7.581583 8.340988 2.220599 8.923549 9.593705 44 H 5.798796 4.892124 7.953623 6.368389 5.533183 45 H 9.239605 9.540148 2.745860 10.611008 10.882766 46 H 7.393685 6.663152 2.671016 8.644901 8.016473 47 H 11.250670 11.179918 4.655730 12.619305 12.558670 48 H 9.812829 8.870173 4.630148 11.038681 10.193154 21 22 23 24 25 21 C 0.000000 22 C 6.876654 0.000000 23 C 5.078189 8.854897 0.000000 24 C 7.824584 2.538564 9.812298 0.000000 25 C 2.091044 7.662748 5.632864 7.947965 0.000000 26 C 8.829347 3.025449 11.106017 1.403795 9.023710 27 C 8.036880 3.778161 9.784890 1.403226 7.812236 28 C 9.876163 4.409443 12.213775 2.425971 9.857483 29 C 9.171675 4.960038 11.020404 2.426864 8.756746 30 C 10.036670 5.219097 12.180709 2.803779 9.740267 31 C 11.265871 6.624002 13.452539 4.232337 10.820516 32 H 4.950257 4.211220 4.844606 5.688425 6.038151 33 H 3.198081 3.824765 6.131997 4.665076 3.871317 34 H 2.646750 4.615206 5.107987 6.066473 4.137748 35 H 6.410847 4.871564 5.727252 4.901600 6.527970 36 H 6.153634 5.781593 4.315877 6.398568 6.582418 37 H 7.009738 4.634220 5.932768 5.355343 7.593267 38 H 3.677091 5.671045 5.124259 5.635897 3.138829 39 H 4.687623 7.285943 3.372894 7.435126 4.276391 40 H 5.058649 8.515404 2.162745 9.990320 6.336673 41 H 5.779249 9.440000 2.145544 9.850812 5.539167 42 H 1.081145 6.945180 5.176072 8.214200 3.150664 43 H 7.614913 1.080595 9.826304 2.948789 8.471273 44 H 3.136799 8.480343 6.223302 8.509481 1.081494 45 H 8.945774 2.727641 11.342262 2.165853 9.366089 46 H 7.472822 4.044677 8.889760 2.147374 7.148067 47 H 10.704969 5.068021 13.198548 3.408812 10.744973 48 H 9.528056 5.902219 11.180895 3.410001 8.893755 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520931 8.394569 33 H 5.708435 5.023763 6.822060 6.258344 7.064848 34 H 7.066106 6.560738 8.293971 7.866600 8.653632 35 H 6.255870 4.668982 7.193458 5.858932 7.028333 36 H 7.707189 6.350288 8.764376 7.592835 8.719457 37 H 6.542138 5.514578 7.633488 6.769549 7.737454 38 H 6.934639 5.331850 7.797818 6.407235 7.572436 39 H 8.812579 7.055142 9.703365 8.132266 9.405405 40 H 11.149421 10.262826 12.389798 11.595004 12.599705 41 H 11.223673 9.517522 12.161549 10.599239 11.882334 42 H 9.151761 8.583971 10.278327 9.774453 10.567576 43 H 2.916966 4.325222 4.253997 5.325393 5.300531 44 H 9.582594 8.226124 10.304273 9.050260 10.063749 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384797 3.251650 0.000000 34 H 10.016954 2.606219 1.778850 0.000000 35 H 8.269234 3.059450 4.266819 4.749617 0.000000 36 H 9.998138 2.496747 4.716831 4.526857 1.776020 37 H 9.044989 2.473780 4.854940 4.877592 1.774120 38 H 8.742511 4.034329 2.601249 3.460972 3.493048 39 H 10.556000 4.319697 4.530222 4.581099 3.546429 40 H 13.958616 4.494193 6.149632 4.650788 6.437664 41 H 13.028861 5.806655 6.602042 6.115931 5.556296 42 H 11.842572 4.914952 3.580112 2.546624 6.846562 43 H 6.634818 5.143026 4.667072 5.398031 5.927126 44 H 11.047512 6.969084 4.766397 5.189973 7.122488 45 H 4.580812 6.844864 5.865838 7.050646 6.737490 46 H 4.596481 5.573977 4.588215 6.089794 3.781736 47 H 2.676233 8.956402 7.684935 9.113097 8.222558 48 H 2.676185 8.049025 6.780383 8.413818 6.059052 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990469 4.822311 0.000000 39 H 3.172059 4.712607 2.411790 0.000000 40 H 4.930486 6.132244 6.056358 4.951074 0.000000 41 H 4.521865 6.288922 4.768181 2.498500 4.300606 42 H 6.420141 7.187043 4.508412 5.357732 4.702287 43 H 6.815459 5.592498 6.667499 8.347237 9.355077 44 H 7.266481 8.339001 3.662843 4.660632 7.154869 45 H 8.032703 6.783865 7.431879 9.306700 11.177755 46 H 5.499931 4.866884 4.470425 6.054675 9.518183 47 H 9.758761 8.563482 8.810095 10.753462 13.285540 48 H 7.825631 7.159772 6.524775 8.119467 11.945111 41 42 43 44 45 41 H 0.000000 42 H 6.242888 0.000000 43 H 10.485526 7.610373 0.000000 44 H 5.806684 4.167878 9.291138 0.000000 45 H 11.654241 9.146081 2.249348 10.006655 0.000000 46 H 8.509554 8.080256 4.798977 7.538815 4.298494 47 H 13.206998 11.060104 4.700283 11.197246 2.451451 48 H 10.551847 10.217331 6.348167 9.072699 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741426 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2523192293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3147 607. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2420 661. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000502 -0.000003175 -0.000002043 2 9 0.000000288 -0.000002334 -0.000000728 3 9 -0.000000179 0.000001435 -0.000000248 4 8 -0.000000254 0.000001508 0.000000654 5 7 -0.000000038 -0.000001019 0.000002913 6 7 -0.000000003 -0.000000298 -0.000001344 7 7 -0.000000199 0.000000393 0.000003864 8 7 -0.000000088 -0.000001094 0.000005258 9 7 -0.000000327 0.000002394 0.000000014 10 6 -0.000000027 0.000000109 0.000000071 11 6 0.000000150 -0.000000399 -0.000001684 12 6 0.000000131 -0.000001352 0.000001260 13 6 -0.000000047 0.000000413 0.000000063 14 6 -0.000000034 0.000001140 -0.000002825 15 6 0.000000192 -0.000000990 -0.000001779 16 6 0.000000183 -0.000000707 -0.000000537 17 6 -0.000000239 0.000002001 0.000000351 18 6 0.000000288 -0.000001215 -0.000001446 19 6 -0.000000007 -0.000000479 -0.000000571 20 6 -0.000000248 0.000002371 0.000000242 21 6 0.000000154 -0.000001919 0.000003806 22 6 0.000000358 -0.000002762 -0.000001864 23 6 -0.000000114 0.000001072 -0.000000054 24 6 0.000000070 -0.000000464 -0.000001168 25 6 -0.000000179 0.000000255 0.000005024 26 6 0.000000142 -0.000001360 -0.000001297 27 6 -0.000000143 0.000001188 -0.000000616 28 6 0.000000098 -0.000000623 -0.000001012 29 6 -0.000000218 0.000001965 -0.000000455 30 6 -0.000000128 0.000001014 -0.000000510 31 6 -0.000000068 0.000001830 -0.000000319 32 1 0.000000243 -0.000001372 -0.000002123 33 1 0.000000132 -0.000001502 0.000001436 34 1 0.000000268 -0.000002501 0.000000868 35 1 -0.000000162 0.000002062 -0.000002440 36 1 -0.000000085 0.000001571 -0.000002917 37 1 0.000000075 0.000000709 -0.000004108 38 1 -0.000000243 0.000001499 0.000001828 39 1 -0.000000377 0.000002964 0.000000641 40 1 0.000000218 -0.000001438 -0.000000836 41 1 -0.000000443 0.000003580 0.000000530 42 1 0.000000223 -0.000003039 0.000003428 43 1 0.000000541 -0.000003803 -0.000001990 44 1 -0.000000370 0.000001218 0.000006078 45 1 0.000000344 -0.000002670 -0.000001574 46 1 -0.000000213 0.000001927 -0.000000662 47 1 0.000000202 -0.000001350 -0.000001071 48 1 -0.000000370 0.000003246 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000028 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 58 DE= 4.68D-11 DEPred=-4.66D-12 R=-1.00D+01 Trust test=-1.00D+01 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00043 0.00197 0.00329 0.00366 0.00512 Eigenvalues --- 0.00534 0.00986 0.01269 0.01365 0.01484 Eigenvalues --- 0.01789 0.01805 0.01859 0.01978 0.02060 Eigenvalues --- 0.02115 0.02131 0.02147 0.02161 0.02170 Eigenvalues --- 0.02177 0.02189 0.02200 0.02215 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02282 0.02365 Eigenvalues --- 0.02456 0.02505 0.02923 0.03785 0.04106 Eigenvalues --- 0.04741 0.04900 0.05131 0.05516 0.05588 Eigenvalues --- 0.05621 0.05702 0.05911 0.05935 0.06580 Eigenvalues --- 0.06782 0.07919 0.08915 0.09275 0.12399 Eigenvalues --- 0.13684 0.14991 0.15088 0.15906 0.15947 Eigenvalues --- 0.15994 0.16001 0.16006 0.16006 0.16009 Eigenvalues --- 0.16056 0.16103 0.16249 0.16482 0.17152 Eigenvalues --- 0.17821 0.18482 0.19630 0.20692 0.21864 Eigenvalues --- 0.22464 0.22561 0.23093 0.23485 0.23928 Eigenvalues --- 0.23976 0.24297 0.24614 0.24695 0.24970 Eigenvalues --- 0.25062 0.25678 0.25862 0.26252 0.26657 Eigenvalues --- 0.27430 0.28406 0.29253 0.30351 0.31697 Eigenvalues --- 0.31988 0.32842 0.33529 0.34362 0.34441 Eigenvalues --- 0.34513 0.34549 0.34607 0.34833 0.35177 Eigenvalues --- 0.35378 0.35399 0.35464 0.35476 0.35509 Eigenvalues --- 0.35553 0.35616 0.35861 0.35963 0.36364 Eigenvalues --- 0.38253 0.40845 0.41154 0.41743 0.42198 Eigenvalues --- 0.42837 0.43309 0.44568 0.45393 0.45713 Eigenvalues --- 0.46382 0.47010 0.47107 0.47535 0.47615 Eigenvalues --- 0.47736 0.48446 0.49889 0.51418 0.51998 Eigenvalues --- 0.53225 0.54416 0.55361 0.56603 0.61047 Eigenvalues --- 0.63163 0.65299 1.25460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.33729961D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.27894839D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53602 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92019 A19 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 -0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12094 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14048 D5 -2.80482 0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00001 0.00001 -0.72555 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00001 -0.00001 -0.98122 D11 1.10597 -0.00000 0.00000 -0.00001 -0.00001 1.10596 D12 -3.11945 -0.00000 0.00000 -0.00001 -0.00001 -3.11946 D13 2.12778 -0.00000 0.00000 -0.00001 -0.00001 2.12777 D14 -2.06822 -0.00000 0.00000 -0.00001 -0.00001 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00001 -0.00001 -0.01047 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 0.00000 0.00000 0.03299 D20 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13712 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24659 D32 -2.98884 -0.00000 0.00000 -0.00001 -0.00001 -2.98886 D33 -2.99463 -0.00000 0.00000 -0.00001 -0.00001 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82351 D35 1.22424 -0.00000 0.00000 -0.00001 -0.00001 1.22423 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00001 1.17166 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89264 -0.00000 0.00000 -0.00001 -0.00001 -0.89265 D39 1.15748 -0.00000 0.00000 -0.00000 -0.00000 1.15748 D40 -0.92715 -0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01310 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00001 -0.00001 2.15723 D54 1.12786 0.00000 0.00000 -0.00001 -0.00001 1.12785 D55 -0.97541 0.00000 0.00000 -0.00001 -0.00001 -0.97542 D56 -3.06324 -0.00000 0.00000 -0.00001 -0.00001 -3.06325 D57 -1.07252 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06209 D62 -1.02573 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 -0.00003 -0.00003 1.92716 D64 -1.24574 -0.00000 0.00000 -0.00003 -0.00003 -1.24577 D65 -2.17266 -0.00000 0.00000 -0.00003 -0.00003 -2.17269 D66 0.93760 -0.00000 0.00000 -0.00003 -0.00003 0.93757 D67 -0.11051 -0.00000 0.00000 -0.00003 -0.00003 -0.11054 D68 2.99975 -0.00000 0.00000 -0.00003 -0.00003 2.99971 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 -0.00000 -0.00000 3.13866 D87 -3.14054 0.00000 0.00000 0.00001 0.00001 -3.14053 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12054 0.00000 0.00000 -0.00003 -0.00003 -3.12057 D90 0.02137 -0.00000 0.00000 -0.00003 -0.00003 0.02134 D91 0.01994 0.00000 0.00000 -0.00003 -0.00003 0.01990 D92 -3.12134 -0.00000 0.00000 -0.00003 -0.00003 -3.12137 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 0.00000 -0.00001 -0.00001 0.00198 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D112 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-8.547419D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751644 -1.713745 2.562430 2 9 0 -3.569255 -1.143989 1.731336 3 9 0 -7.010161 -1.112404 -1.439032 4 8 0 -0.873667 0.291299 -1.257997 5 7 0 -2.131493 2.040653 0.731723 6 7 0 1.550478 -1.017440 0.229466 7 7 0 -1.824217 2.743520 -0.380920 8 7 0 -3.485779 3.761309 0.752682 9 7 0 8.661961 0.927474 -1.671034 10 6 0 -1.561459 -0.209427 -0.138592 11 6 0 -0.886580 -1.561860 0.255933 12 6 0 -1.438718 0.801551 1.026256 13 6 0 -3.038260 -0.457409 -0.476345 14 6 0 -0.805181 -2.513019 -0.941192 15 6 0 0.478587 -1.382879 0.865903 16 6 0 -3.968998 -0.908076 0.461416 17 6 0 -3.519359 -0.241648 -1.770113 18 6 0 2.652349 -0.968138 1.054874 19 6 0 -5.304110 -1.135629 0.170085 20 6 0 -4.850921 -0.455897 -2.113858 21 6 0 -3.122999 2.659211 1.391483 22 6 0 2.404351 -1.315376 2.360720 23 6 0 -5.722291 -0.899868 -1.131315 24 6 0 3.949173 -0.565483 0.491096 25 6 0 -2.666674 3.762970 -0.324894 26 6 0 5.113451 -0.519624 1.274034 27 6 0 4.035012 -0.215495 -0.865068 28 6 0 6.325591 -0.136937 0.724159 29 6 0 5.242200 0.168807 -1.426863 30 6 0 6.397490 0.210497 -0.633527 31 6 0 7.645540 0.605649 -1.205371 32 1 0 -1.526734 -2.011916 1.020652 33 1 0 -0.380817 1.026760 1.183449 34 1 0 -1.859983 0.400818 1.948020 35 1 0 -0.152244 -2.099625 -1.711256 36 1 0 -1.796747 -2.677375 -1.370580 37 1 0 -0.403597 -3.479031 -0.624260 38 1 0 -1.072809 1.246489 -1.314419 39 1 0 -2.815682 0.097175 -2.521977 40 1 0 -5.988982 -1.484053 0.933889 41 1 0 -5.210737 -0.284904 -3.122167 42 1 0 -3.536334 2.282118 2.316593 43 1 0 3.087458 -1.360475 3.196792 44 1 0 -2.681067 4.529552 -1.087635 45 1 0 5.079852 -0.785810 2.325200 46 1 0 3.137112 -0.249274 -1.471501 47 1 0 7.218659 -0.105655 1.339043 48 1 0 5.296542 0.437427 -2.476541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753224 4.678896 0.000000 4 O 4.610586 4.273448 6.297596 0.000000 5 N 5.075379 3.634328 6.201238 2.932806 0.000000 6 N 2.562361 5.336974 8.722238 3.130786 4.812598 7 N 5.930057 4.755997 6.548417 2.772398 1.351449 8 N 7.155918 5.002668 6.401403 4.786118 2.189792 9 N 9.352613 12.863504 15.806022 9.565747 11.113553 10 C 3.861210 2.898496 5.674052 1.406006 2.478960 11 C 2.833157 3.090012 6.369706 2.392979 3.841130 12 C 3.672088 2.970093 6.386067 2.407790 1.449849 13 C 5.017560 2.372172 4.139056 2.420126 2.919241 14 C 3.916365 4.081269 6.380544 2.822987 5.029282 15 C 1.749924 4.146212 7.840105 3.023643 4.307098 16 C 5.229515 1.352089 3.591953 3.738443 3.484896 17 C 6.259350 3.616193 3.612967 2.746995 3.659816 18 C 2.537978 6.260742 9.980205 4.400949 5.660600 19 C 6.536795 2.333944 2.345295 4.868713 4.524346 20 C 7.405307 4.111162 2.355570 4.136345 4.661049 21 C 5.958752 3.844344 6.111214 4.205502 1.342007 22 C 1.711965 6.009115 10.154426 5.140226 5.872856 23 C 7.497866 3.590255 1.341071 4.994405 5.001141 24 C 3.979085 7.641964 11.141433 5.201268 6.619995 25 C 7.072196 5.396386 6.623931 4.017220 2.090271 26 C 4.702260 8.717129 12.437608 6.550906 7.703138 27 C 4.977248 8.088776 11.096384 4.950390 6.757642 28 C 6.077372 9.996827 13.545229 7.479415 8.732939 29 C 6.294724 9.451952 12.319173 6.119424 7.907885 30 C 6.767010 10.332629 13.496815 7.298371 8.829322 31 C 8.191564 11.724210 14.757909 8.525167 10.069853 32 H 2.767127 2.330292 6.076771 3.305078 4.107619 33 H 3.270234 3.895956 7.443228 2.597010 2.072897 34 H 3.416061 2.314086 6.347149 3.356093 2.059650 35 H 4.385237 4.943748 6.933955 2.538191 5.198796 36 H 4.784501 3.887794 5.443666 3.110913 5.176053 37 H 3.821754 4.585045 7.064805 3.852010 5.940642 38 H 5.207838 4.606870 6.389997 0.977358 2.436843 39 H 6.469655 4.494334 4.497723 2.325242 3.851206 40 H 6.938368 2.570339 2.609920 5.841463 5.229211 41 H 8.360994 5.195092 2.599159 4.755766 5.453662 42 H 5.866355 3.475891 6.139623 4.881685 2.131595 43 H 2.446067 6.819550 11.113700 6.185792 6.699380 44 H 8.005326 6.397230 7.120127 4.610694 3.131567 45 H 4.432914 8.676867 12.666670 7.031633 7.907690 46 H 4.909962 7.485589 10.183968 4.052673 6.152736 47 H 6.775317 10.844866 14.532398 8.508110 9.612534 48 H 7.118629 9.940295 12.447222 6.291080 8.248575 6 7 8 9 10 6 N 0.000000 7 N 5.089789 0.000000 8 N 6.962333 2.254271 0.000000 9 N 7.613658 10.720184 12.707187 0.000000 10 C 3.236125 2.974501 4.501568 10.399964 0.000000 11 C 2.497268 4.452082 5.944638 10.054085 1.562110 12 C 3.588717 2.428991 3.609082 10.455379 1.547260 13 C 4.676357 3.424756 4.416827 11.842312 1.535094 14 C 3.025943 5.383636 7.030079 10.099329 2.553951 15 C 1.299056 4.887191 6.495513 8.873634 2.558865 16 C 5.525430 4.317843 4.703350 12.940546 2.577666 17 C 5.504854 3.703321 4.731732 12.237697 2.548778 18 C 1.377625 5.989788 7.754716 6.865811 4.444793 19 C 6.855863 5.240330 5.256021 14.237178 3.867889 20 C 6.839912 4.732893 5.278777 13.590724 3.844864 21 C 6.058830 2.198944 1.324499 12.298911 3.606746 22 C 2.315191 6.470859 7.940538 7.774516 4.816361 23 C 7.399913 5.388167 5.502545 14.509900 4.332982 24 C 2.454884 6.711329 8.606281 5.395748 5.557909 25 C 6.398750 1.323689 1.353553 11.755429 4.127486 26 C 3.746161 7.843355 9.620029 4.833161 6.829800 27 C 2.830906 6.581848 8.659930 4.833696 5.643429 28 C 4.880750 8.714218 10.557468 3.511203 7.934429 29 C 4.216566 7.593246 9.686801 3.511404 6.934875 30 C 5.074063 8.606770 10.592868 2.591969 7.985373 31 C 6.468613 9.743023 11.734497 1.163411 9.304365 32 H 3.329293 4.966596 6.102442 10.940507 2.143367 33 H 2.969635 2.734578 4.159821 9.483130 2.160987 34 H 4.073833 3.303558 3.919815 11.139399 2.194416 35 H 2.799427 5.293518 7.178718 9.319612 2.834080 36 H 4.064413 5.510561 6.986968 11.066607 2.768380 37 H 3.256791 6.387293 7.988638 10.133971 3.502404 38 H 3.793493 1.917585 4.052117 9.746522 1.934177 39 H 5.279787 3.545457 4.959668 11.539055 2.710647 40 H 7.586659 6.078352 5.814868 15.074854 4.730523 41 H 7.581825 5.306062 5.861892 14.000978 4.714302 42 H 6.412397 3.228129 2.153226 12.904830 4.016946 43 H 3.359316 7.332622 8.684112 7.746323 5.836277 44 H 7.099989 2.103223 2.150471 11.915519 4.961060 45 H 4.111233 8.212516 9.824416 5.633537 7.107004 46 H 2.449648 5.895843 8.055709 5.652301 4.884139 47 H 5.847290 9.635854 11.396588 3.494430 8.904193 48 H 4.844803 7.772702 9.930017 3.495001 7.274381 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527008 2.530084 0.000000 14 C 1.531156 3.906226 3.070547 0.000000 15 C 1.505915 2.910929 3.876382 2.488147 0.000000 16 C 3.157682 3.105509 1.395983 3.814825 4.491109 17 C 3.574821 3.638270 1.397084 3.634969 4.922861 18 C 3.676253 4.457516 5.915109 4.280824 2.221027 19 C 4.438874 4.407601 2.451923 4.834511 5.829655 20 C 4.749216 4.804646 2.442783 4.687740 6.175915 21 C 4.910039 2.533987 3.634458 6.129080 5.439315 22 C 3.914219 4.585995 6.197343 4.757949 2.438770 23 C 5.074130 5.089100 2.797996 5.178453 6.532463 24 C 4.942932 5.584313 7.054916 5.333688 3.585189 25 C 5.644458 3.479006 4.239412 6.575182 6.147392 26 C 6.174396 6.688634 8.337751 6.626542 4.732203 27 C 5.224118 5.879899 7.088075 5.358347 4.123979 28 C 7.366482 7.826655 9.445932 7.698511 5.979960 29 C 6.587030 7.145126 8.358329 6.633166 5.509675 30 C 7.549177 8.031836 9.460666 7.706535 6.310353 31 C 8.923597 9.356403 10.761281 9.011691 7.720727 32 H 1.094141 2.814849 2.634806 2.149553 2.107356 33 H 2.795896 1.092971 3.466941 4.150208 2.577939 34 H 2.768171 1.089816 2.828858 4.236815 3.133921 35 H 2.167550 4.191159 3.542734 1.090972 2.748349 36 H 2.172170 4.239804 2.696157 1.092973 3.443070 37 H 2.164153 4.703091 4.011674 1.093112 2.718950 38 H 3.222966 2.410523 2.732881 3.787457 3.751561 39 H 3.767043 3.870677 2.131130 3.654327 4.951818 40 H 5.147833 5.092879 3.427757 5.607718 6.468718 41 H 5.633871 5.711210 3.427796 5.397228 7.034107 42 H 5.103301 2.873507 3.943804 6.408253 5.626393 43 H 4.947948 5.465515 7.199437 5.796889 3.498536 44 H 6.490813 4.462058 5.036968 7.289595 6.982590 45 H 6.362581 6.833647 8.594199 6.948827 4.863916 46 H 4.571325 5.318012 6.258505 4.576838 3.717024 47 H 8.305936 8.710398 10.422272 8.681987 6.876317 48 H 7.049437 7.600389 8.618030 6.949349 6.139881 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648161 6.826297 0.000000 19 C 1.385344 2.783685 8.007256 0.000000 20 C 2.759400 1.391805 8.161024 2.425656 0.000000 21 C 3.782364 4.309034 6.828295 4.544213 4.997702 22 C 6.662794 7.301165 1.373794 8.015707 8.567352 23 C 2.368734 2.386258 8.655558 1.387120 1.386285 24 C 7.925634 7.810052 1.470282 9.276387 9.178205 25 C 4.912535 4.341969 7.251149 5.585458 5.076432 26 C 9.127000 9.158030 2.511219 10.493986 10.524761 27 C 8.142690 7.608437 2.482822 9.441259 8.976473 28 C 10.326774 10.156545 3.780605 11.685646 11.535619 29 C 9.464220 8.777882 3.762844 10.745997 10.135744 30 C 10.483997 9.992005 4.273870 11.806155 11.364956 31 C 11.830767 11.211236 5.702409 13.138392 12.574330 32 H 2.737857 3.859116 4.307596 3.969875 4.826651 33 H 4.140045 4.492531 3.632664 5.471896 5.749116 34 H 2.893292 4.121990 4.799259 4.169380 5.116495 35 H 4.550594 3.846168 4.098473 5.568703 4.994146 36 H 3.347432 3.009948 5.347783 4.129433 3.849078 37 H 4.527757 4.636982 4.296846 5.489767 5.580047 38 H 4.022891 2.899623 4.939123 5.077612 4.220350 39 H 3.352806 1.084095 6.620281 3.867723 2.148173 40 H 2.152978 3.867071 8.657564 1.083442 3.411898 41 H 3.843479 2.165798 8.929871 3.401672 1.084156 42 H 3.715672 4.803212 7.103232 4.406078 5.371569 43 H 7.581591 8.340980 2.220599 8.923560 9.593702 44 H 5.798804 4.892122 7.953633 6.368398 5.533182 45 H 9.239606 9.540133 2.745859 10.611011 10.882754 46 H 7.393713 6.663170 2.671017 8.644921 8.016482 47 H 11.250679 11.179910 4.655729 12.619312 12.558661 48 H 9.812859 8.870191 4.630148 11.038702 10.193163 21 22 23 24 25 21 C 0.000000 22 C 6.876653 0.000000 23 C 5.078177 8.854901 0.000000 24 C 7.824638 2.538564 9.812301 0.000000 25 C 2.091044 7.662729 5.632865 7.948005 0.000000 26 C 8.829377 3.025447 11.106017 1.403794 9.023721 27 C 8.036982 3.778161 9.784897 1.403225 7.812334 28 C 9.876215 4.409442 12.213776 2.425971 9.857516 29 C 9.171790 4.960038 11.020412 2.426864 8.756862 30 C 10.036761 5.219096 12.180715 2.803780 9.740349 31 C 11.265975 6.624002 13.452545 4.232338 10.820614 32 H 4.950253 4.211221 4.844617 5.688423 6.038151 33 H 3.198083 3.824752 6.131997 4.665126 3.871316 34 H 2.646750 4.615212 5.107986 6.066519 4.137748 35 H 6.410842 4.871572 5.727231 4.901589 6.527969 36 H 6.153624 5.781598 4.315863 6.398557 6.582422 37 H 7.009735 4.634229 5.932765 5.355314 7.593268 38 H 3.677087 5.671018 5.124262 5.635906 3.138828 39 H 4.687606 7.285930 3.372894 7.435118 4.276381 40 H 5.058645 8.515418 2.162745 9.990334 6.336680 41 H 5.779230 9.439994 2.145544 9.850804 5.539158 42 H 1.081145 6.945189 5.176052 8.214261 3.150664 43 H 7.614906 1.080595 9.826310 2.948788 8.471246 44 H 3.136799 8.480319 6.223307 8.509515 1.081494 45 H 8.945768 2.727637 11.342258 2.165852 9.366059 46 H 7.472948 4.044679 8.889771 2.147375 7.148199 47 H 10.705004 5.068018 13.198547 3.408812 10.744988 48 H 9.528200 5.902219 11.180907 3.410001 8.893910 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718333 2.452913 2.452739 1.428558 32 H 6.810521 6.141343 8.078519 7.520928 8.394568 33 H 5.708458 5.023859 6.822100 6.258445 7.064923 34 H 7.066134 6.560813 8.294012 7.866681 8.653697 35 H 6.255870 4.668950 7.193451 5.858899 7.028313 36 H 7.707186 6.350261 8.764368 7.592806 8.719437 37 H 6.542127 5.514518 7.633466 6.769485 7.737409 38 H 6.934628 5.331899 7.797820 6.407292 7.572468 39 H 8.812565 7.055148 9.703354 8.132273 9.405404 40 H 11.149433 10.262843 12.389812 11.595023 12.599722 41 H 11.223660 9.517520 12.161537 10.599236 11.882327 42 H 9.151802 8.584074 10.278387 9.774570 10.567672 43 H 2.916963 4.325222 4.253994 5.325392 5.300529 44 H 9.582597 8.226221 10.304300 9.050377 10.063829 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872975 2.146667 3.397595 47 H 2.146508 3.873729 1.084727 3.410565 2.159931 48 H 3.875085 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794766 0.000000 33 H 8.384879 3.251644 0.000000 34 H 10.017025 2.606214 1.778850 0.000000 35 H 8.269212 3.059450 4.266831 4.749619 0.000000 36 H 9.998117 2.496745 4.716836 4.526851 1.776020 37 H 9.044938 2.473782 4.854944 4.877592 1.774119 38 H 8.742550 4.034329 2.601245 3.460970 3.493050 39 H 10.556001 4.319708 4.530219 4.581095 3.546421 40 H 13.958635 4.494199 6.149633 4.650789 6.437642 41 H 13.028854 5.806668 6.602039 6.115927 5.556278 42 H 11.842681 4.914945 3.580116 2.546624 6.846554 43 H 6.634817 5.143028 4.667052 5.398032 5.927137 44 H 11.047610 6.969086 4.766395 5.189974 7.122488 45 H 4.580813 6.844864 5.865826 7.050649 6.737501 46 H 4.596481 5.573975 4.588338 6.089885 3.781686 47 H 2.676233 8.956401 7.684960 9.113128 8.222558 48 H 2.676185 8.049021 6.780504 8.413913 6.059007 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990483 4.822313 0.000000 39 H 3.172077 4.712614 2.411789 0.000000 40 H 4.930460 6.132234 6.056361 4.951074 0.000000 41 H 4.521869 6.288925 4.768182 2.498499 4.300607 42 H 6.420123 7.187036 4.508407 5.357712 4.702276 43 H 6.815466 5.592511 6.667467 8.347223 9.355093 44 H 7.266490 8.339004 3.662844 4.660625 7.154880 45 H 8.032710 6.783875 7.431844 9.306678 11.177763 46 H 5.499894 4.866803 4.470506 6.054691 9.518203 47 H 9.758758 8.563470 8.810085 10.753447 13.285553 48 H 7.825593 7.159691 6.524856 8.119483 11.945132 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485520 7.610378 0.000000 44 H 5.806680 4.167879 9.291104 0.000000 45 H 11.654224 9.146088 2.249343 10.006617 0.000000 46 H 8.509556 8.080377 4.798978 7.538948 4.298493 47 H 13.206983 11.060151 4.700279 11.197253 2.451451 48 H 10.551848 10.217472 6.348166 9.072860 4.959837 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478871 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741432 0.0622859 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2513183598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1118. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3528 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1118. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3528 232. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000334 -0.000003100 -0.000002163 2 9 0.000000314 -0.000002254 -0.000000947 3 9 -0.000000086 0.000001433 -0.000000184 4 8 -0.000000068 0.000001426 0.000000498 5 7 0.000000312 -0.000001128 0.000002800 6 7 0.000000295 -0.000000135 -0.000001360 7 7 -0.000000197 0.000000466 0.000003500 8 7 0.000000086 -0.000001059 0.000005035 9 7 -0.000000250 0.000002438 -0.000000018 10 6 0.000000113 0.000000057 0.000000032 11 6 0.000000081 -0.000000376 -0.000001665 12 6 0.000000077 -0.000001357 0.000001406 13 6 0.000000024 0.000000485 -0.000000091 14 6 -0.000000013 0.000001008 -0.000002896 15 6 0.000000205 -0.000001173 -0.000001425 16 6 -0.000000029 -0.000000957 0.000000135 17 6 -0.000000427 0.000001996 0.000000064 18 6 -0.000000002 -0.000001200 -0.000001520 19 6 0.000000149 -0.000000447 -0.000000464 20 6 -0.000000353 0.000002318 0.000000352 21 6 -0.000000230 -0.000001626 0.000003952 22 6 0.000000478 -0.000002874 -0.000001882 23 6 -0.000000126 0.000001207 -0.000000440 24 6 0.000000123 -0.000000447 -0.000001087 25 6 -0.000000321 0.000000127 0.000005458 26 6 0.000000279 -0.000001386 -0.000001224 27 6 -0.000000091 0.000001257 -0.000000894 28 6 0.000000111 -0.000000699 -0.000000828 29 6 -0.000000291 0.000001968 -0.000000464 30 6 -0.000000126 0.000001053 -0.000000600 31 6 -0.000000236 0.000001788 -0.000000227 32 1 0.000000168 -0.000001303 -0.000002129 33 1 0.000000142 -0.000001495 0.000001420 34 1 0.000000215 -0.000002544 0.000000954 35 1 -0.000000140 0.000002100 -0.000002449 36 1 -0.000000107 0.000001591 -0.000002910 37 1 0.000000040 0.000000754 -0.000004077 38 1 -0.000000293 0.000001614 0.000001797 39 1 -0.000000344 0.000002923 0.000000664 40 1 0.000000174 -0.000001438 -0.000000823 41 1 -0.000000418 0.000003572 0.000000556 42 1 0.000000225 -0.000003066 0.000003533 43 1 0.000000492 -0.000003838 -0.000002032 44 1 -0.000000334 0.000001109 0.000006091 45 1 0.000000415 -0.000002650 -0.000001640 46 1 -0.000000195 0.000001937 -0.000000618 47 1 0.000000220 -0.000001363 -0.000001060 48 1 -0.000000390 0.000003285 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006091 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000069 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 59 DE= -9.09D-13 DEPred=-8.55D-12 R= 1.06D-01 Trust test= 1.06D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00055 0.00206 0.00326 0.00368 0.00509 Eigenvalues --- 0.00529 0.00986 0.01263 0.01366 0.01484 Eigenvalues --- 0.01788 0.01801 0.01856 0.01975 0.02061 Eigenvalues --- 0.02115 0.02131 0.02147 0.02161 0.02170 Eigenvalues --- 0.02177 0.02188 0.02200 0.02215 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02282 0.02362 Eigenvalues --- 0.02456 0.02505 0.02920 0.03775 0.04018 Eigenvalues --- 0.04738 0.04892 0.05124 0.05518 0.05587 Eigenvalues --- 0.05622 0.05704 0.05915 0.05941 0.06581 Eigenvalues --- 0.06784 0.07917 0.08912 0.09273 0.12385 Eigenvalues --- 0.13671 0.15000 0.15056 0.15906 0.15946 Eigenvalues --- 0.15993 0.16000 0.16006 0.16006 0.16009 Eigenvalues --- 0.16055 0.16104 0.16252 0.16480 0.17160 Eigenvalues --- 0.17810 0.18465 0.19631 0.20706 0.21857 Eigenvalues --- 0.22462 0.22556 0.23054 0.23465 0.23921 Eigenvalues --- 0.23983 0.24290 0.24611 0.24685 0.24969 Eigenvalues --- 0.25063 0.25678 0.25865 0.26249 0.26668 Eigenvalues --- 0.27424 0.28415 0.29257 0.30373 0.31697 Eigenvalues --- 0.32008 0.32868 0.33533 0.34351 0.34440 Eigenvalues --- 0.34511 0.34548 0.34601 0.34832 0.35174 Eigenvalues --- 0.35378 0.35399 0.35465 0.35476 0.35510 Eigenvalues --- 0.35555 0.35616 0.35861 0.35964 0.36357 Eigenvalues --- 0.38274 0.40824 0.41125 0.41749 0.42200 Eigenvalues --- 0.42839 0.43301 0.44586 0.45382 0.45709 Eigenvalues --- 0.46382 0.47013 0.47122 0.47535 0.47614 Eigenvalues --- 0.47735 0.48455 0.49924 0.51429 0.51995 Eigenvalues --- 0.53230 0.54401 0.55367 0.56598 0.61041 Eigenvalues --- 0.63136 0.65261 1.25472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-7.83104533D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10446 0.89554 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 -0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 -0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53602 0.00000 0.00000 -0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 -0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 -0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 -0.00000 0.00000 2.84577 R21 2.06763 0.00000 -0.00000 0.00000 -0.00000 2.06763 R22 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 -0.00000 0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 0.00000 -0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 -0.00000 0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 -0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 0.00000 -0.00000 1.86957 A3 2.09797 -0.00000 0.00000 -0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 -0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 -0.00000 0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 -0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 0.00000 1.97257 A17 1.85446 0.00000 -0.00000 0.00000 -0.00000 1.85446 A18 1.92019 0.00000 -0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 -0.00000 0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 0.00000 -0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 -0.00000 0.00000 -0.00000 0.00000 1.90526 A27 2.14809 -0.00000 -0.00000 0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 -0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 0.00000 1.99993 A46 2.07776 0.00000 -0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 0.00000 -0.00000 2.12410 A51 2.06645 0.00000 -0.00000 0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 0.00000 0.00000 -0.00000 0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 0.00000 0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 -0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 -0.00000 1.92312 A58 2.10529 -0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 -0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 -0.00000 0.00000 2.12927 A63 2.12541 0.00000 0.00000 -0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 -0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 -0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 -0.00000 0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 -0.00000 0.00000 2.09843 A77 2.09337 0.00000 0.00000 -0.00000 0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 0.00000 -0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 -0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 -0.00000 0.00711 D2 3.12094 -0.00000 -0.00000 0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 0.00000 -0.00374 D4 3.14048 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 -0.00000 0.00000 -0.00000 -2.80481 D6 -0.72555 0.00000 -0.00000 0.00000 -0.00000 -0.72555 D7 1.39688 -0.00000 -0.00000 0.00000 -0.00000 1.39688 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 0.00000 -0.00127 D10 -0.98122 0.00000 0.00001 -0.00001 0.00000 -0.98121 D11 1.10596 0.00000 0.00001 -0.00000 0.00000 1.10597 D12 -3.11946 0.00000 0.00001 -0.00001 0.00000 -3.11946 D13 2.12777 0.00000 0.00001 -0.00001 0.00000 2.12778 D14 -2.06823 -0.00000 0.00001 -0.00001 0.00000 -2.06823 D15 -0.01047 0.00000 0.00001 -0.00001 0.00000 -0.01047 D16 -0.00372 -0.00000 -0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 -0.00000 0.00000 -3.13848 D18 -3.11543 0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 -0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 -0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13712 0.00000 0.00000 -0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 -0.00000 0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00001 -0.00001 0.00000 -0.92454 D31 1.24659 0.00000 0.00001 -0.00001 0.00000 1.24659 D32 -2.98886 0.00000 0.00001 -0.00001 0.00000 -2.98885 D33 -2.99464 0.00000 0.00001 -0.00001 0.00000 -2.99464 D34 -0.82351 0.00000 0.00001 -0.00001 0.00000 -0.82351 D35 1.22423 0.00000 0.00001 -0.00001 0.00000 1.22423 D36 1.17166 0.00000 0.00001 -0.00001 0.00000 1.17166 D37 -2.94039 0.00000 0.00001 -0.00001 0.00000 -2.94039 D38 -0.89265 0.00000 0.00001 -0.00001 0.00000 -0.89265 D39 1.15748 -0.00000 0.00000 -0.00000 -0.00000 1.15748 D40 -0.92716 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 -0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 -0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 -0.00000 0.00000 1.12353 D51 -2.01310 0.00000 0.00000 -0.00000 0.00000 -2.01310 D52 -0.98933 0.00000 0.00000 -0.00000 0.00000 -0.98933 D53 2.15723 0.00000 0.00000 -0.00000 0.00000 2.15723 D54 1.12785 0.00000 0.00000 -0.00000 0.00000 1.12785 D55 -0.97542 0.00000 0.00001 -0.00000 0.00000 -0.97541 D56 -3.06325 0.00000 0.00001 -0.00000 0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 0.00000 -3.11782 D61 1.06209 -0.00000 0.00000 -0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 -0.00000 0.00000 -1.02574 D63 1.92716 0.00000 0.00003 -0.00001 0.00001 1.92717 D64 -1.24577 0.00000 0.00003 -0.00002 0.00001 -1.24576 D65 -2.17269 0.00000 0.00003 -0.00002 0.00001 -2.17267 D66 0.93757 0.00000 0.00003 -0.00002 0.00001 0.93758 D67 -0.11054 0.00000 0.00003 -0.00001 0.00001 -0.11053 D68 2.99971 0.00000 0.00003 -0.00002 0.00001 2.99973 D69 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 -0.00000 0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 0.00000 0.00000 -0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 -0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 -0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 -0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D86 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14053 -0.00000 -0.00001 0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 0.00000 0.00000 -0.00185 D89 -3.12057 0.00000 0.00002 0.00001 0.00004 -3.12053 D90 0.02134 0.00000 0.00002 0.00001 0.00004 0.02138 D91 0.01990 0.00000 0.00003 0.00001 0.00004 0.01995 D92 -3.12137 0.00000 0.00003 0.00001 0.00004 -3.12133 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D102 0.00198 0.00000 0.00000 0.00000 0.00001 0.00199 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 -0.00000 0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 -0.00000 0.00000 0.00000 -3.14121 D111 3.13989 0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.057912D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751644 -1.713766 2.562431 2 9 0 -3.569252 -1.143972 1.731345 3 9 0 -7.010166 -1.112399 -1.439015 4 8 0 -0.873666 0.291281 -1.258007 5 7 0 -2.131478 2.040655 0.731703 6 7 0 1.550474 -1.017444 0.229471 7 7 0 -1.824203 2.743511 -0.380947 8 7 0 -3.485756 3.761318 0.752654 9 7 0 8.661944 0.927520 -1.671022 10 6 0 -1.561457 -0.209434 -0.138596 11 6 0 -0.886584 -1.561867 0.255937 12 6 0 -1.438708 0.801552 1.026244 13 6 0 -3.038260 -0.457413 -0.476343 14 6 0 -0.805187 -2.513034 -0.941182 15 6 0 0.478585 -1.382888 0.865907 16 6 0 -3.968998 -0.908068 0.461424 17 6 0 -3.519361 -0.241661 -1.770112 18 6 0 2.652347 -0.968148 1.054878 19 6 0 -5.304111 -1.135618 0.170098 20 6 0 -4.850925 -0.455908 -2.113851 21 6 0 -3.122978 2.659223 1.391463 22 6 0 2.404351 -1.315395 2.360722 23 6 0 -5.722295 -0.899866 -1.131303 24 6 0 3.949168 -0.565484 0.491102 25 6 0 -2.666655 3.762966 -0.324925 26 6 0 5.113457 -0.519674 1.274026 27 6 0 4.034994 -0.215439 -0.865049 28 6 0 6.325594 -0.136975 0.724153 29 6 0 5.242179 0.168876 -1.426842 30 6 0 6.397480 0.210519 -0.633519 31 6 0 7.645526 0.605684 -1.205361 32 1 0 -1.526740 -2.011917 1.020659 33 1 0 -0.380805 1.026757 1.183432 34 1 0 -1.859972 0.400827 1.948012 35 1 0 -0.152247 -2.099648 -1.711247 36 1 0 -1.796754 -2.677388 -1.370570 37 1 0 -0.403608 -3.479046 -0.624243 38 1 0 -1.072805 1.246471 -1.314436 39 1 0 -2.815685 0.097152 -2.521981 40 1 0 -5.988983 -1.484031 0.933907 41 1 0 -5.210742 -0.284922 -3.122162 42 1 0 -3.536312 2.282140 2.316577 43 1 0 3.087458 -1.360496 3.196793 44 1 0 -2.681047 4.529541 -1.087673 45 1 0 5.079869 -0.785909 2.325180 46 1 0 3.137086 -0.249182 -1.471471 47 1 0 7.218670 -0.105730 1.339027 48 1 0 5.296510 0.437542 -2.476509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753223 4.678896 0.000000 4 O 4.610596 4.273448 6.297596 0.000000 5 N 5.075395 3.634326 6.201240 2.932806 0.000000 6 N 2.562361 5.336968 8.722237 3.130784 4.812585 7 N 5.930074 4.755995 6.548417 2.772398 1.351449 8 N 7.155934 5.002667 6.401406 4.786118 2.189792 9 N 9.352613 12.863489 15.806016 9.565733 11.113511 10 C 3.861217 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369706 2.392979 3.841130 12 C 3.672102 2.970092 6.386067 2.407791 1.449849 13 C 5.017563 2.372172 4.139056 2.420126 2.919242 14 C 3.916358 4.081273 6.380547 2.822986 5.029282 15 C 1.749924 4.146209 7.840103 3.023646 4.307097 16 C 5.229515 1.352089 3.591953 3.738443 3.484896 17 C 6.259354 3.616193 3.612967 2.746995 3.659818 18 C 2.537978 6.260736 9.980204 4.400951 5.660593 19 C 6.536794 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661052 21 C 5.958766 3.844343 6.111217 4.205502 1.342007 22 C 1.711966 6.009112 10.154424 5.140233 5.872862 23 C 7.497865 3.590255 1.341071 4.994405 5.001142 24 C 3.979085 7.641956 11.141431 5.201265 6.619978 25 C 7.072212 5.396384 6.623932 4.017219 2.090271 26 C 4.702261 8.717129 12.437611 6.550915 7.703147 27 C 4.977247 8.088757 11.096375 4.950366 6.757585 28 C 6.077373 9.996823 13.545230 7.479419 8.732937 29 C 6.294724 9.451933 12.319163 6.119400 7.907825 30 C 6.767010 10.332617 13.496811 7.298361 8.829289 31 C 8.191564 11.724196 14.757904 8.525154 10.069814 32 H 2.767126 2.330292 6.076767 3.305078 4.107620 33 H 3.270251 3.895955 7.443228 2.597010 2.072897 34 H 3.416073 2.314084 6.347149 3.356093 2.059650 35 H 4.385231 4.943752 6.933962 2.538190 5.198795 36 H 4.784496 3.887801 5.443670 3.110909 5.176054 37 H 3.821742 4.585049 7.064806 3.852009 5.940642 38 H 5.207851 4.606870 6.389996 0.977358 2.436843 39 H 6.469660 4.494334 4.497723 2.325242 3.851209 40 H 6.938366 2.570340 2.609920 5.841463 5.229211 41 H 8.360995 5.195092 2.599159 4.755766 5.453665 42 H 5.866368 3.475892 6.139628 4.881686 2.131596 43 H 2.446067 6.819547 11.113698 6.185800 6.699387 44 H 8.005343 6.397227 7.120127 4.610693 3.131567 45 H 4.432916 8.676874 12.666678 7.031654 7.907728 46 H 4.909960 7.485563 10.183955 4.052629 6.152649 47 H 6.775318 10.844867 14.532402 8.508121 9.612548 48 H 7.118628 9.940270 12.447209 6.291043 8.248491 6 7 8 9 10 6 N 0.000000 7 N 5.089777 0.000000 8 N 6.962319 2.254271 0.000000 9 N 7.613657 10.720140 12.707133 0.000000 10 C 3.236119 2.974500 4.501569 10.399949 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588705 2.428991 3.609082 10.455348 1.547260 13 C 4.676354 3.424755 4.416829 11.842301 1.535094 14 C 3.025948 5.383635 7.030080 10.099340 2.553951 15 C 1.299056 4.887191 6.495512 8.873633 2.558865 16 C 5.525426 4.317842 4.703350 12.940533 2.577666 17 C 5.504853 3.703322 4.731735 12.237688 2.548778 18 C 1.377625 5.989783 7.754708 6.865811 4.444792 19 C 6.855860 5.240329 5.256022 14.237168 3.867889 20 C 6.839912 4.732894 5.278782 13.590718 3.844864 21 C 6.058816 2.198944 1.324499 12.298862 3.606747 22 C 2.315191 6.470868 7.940545 7.774517 4.816365 23 C 7.399912 5.388168 5.502548 14.509892 4.332982 24 C 2.454883 6.711314 8.606261 5.395748 5.557903 25 C 6.398738 1.323689 1.353553 11.755377 4.127486 26 C 3.746161 7.843369 9.620041 4.833161 6.829805 27 C 2.830905 6.581787 8.659863 4.833696 5.643406 28 C 4.880749 8.714220 10.557466 3.511202 7.934429 29 C 4.216565 7.593181 9.686727 3.511404 6.934852 30 C 5.074062 8.606736 10.592827 2.591969 7.985361 31 C 6.468612 9.742983 11.734448 1.163411 9.304351 32 H 3.329294 4.966596 6.102443 10.940508 2.143367 33 H 2.969619 2.734579 4.159821 9.483094 2.160987 34 H 4.073821 3.303558 3.919815 11.139369 2.194416 35 H 2.799431 5.293517 7.178719 9.319621 2.834081 36 H 4.064417 5.510559 6.986970 11.066616 2.768379 37 H 3.256800 6.387292 7.988639 10.133993 3.502403 38 H 3.793488 1.917584 4.052117 9.746498 1.934177 39 H 5.279787 3.545459 4.959672 11.539047 2.710647 40 H 7.586656 6.078351 5.814868 15.074844 4.730523 41 H 7.581825 5.306064 5.861897 14.000974 4.714302 42 H 6.412383 3.228129 2.153226 12.904782 4.016947 43 H 3.359316 7.332633 8.684120 7.746324 5.836282 44 H 7.099977 2.103223 2.150471 11.915465 4.961060 45 H 4.111233 8.212560 9.824462 5.633537 7.107020 46 H 2.449647 5.895748 8.055611 5.652301 4.884101 47 H 5.847289 9.635873 11.396606 3.494430 8.904199 48 H 4.844802 7.772608 9.929913 3.495001 7.274348 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527007 2.530084 0.000000 14 C 1.531156 3.906225 3.070549 0.000000 15 C 1.505915 2.910927 3.876382 2.488147 0.000000 16 C 3.157682 3.105509 1.395984 3.814829 4.491108 17 C 3.574820 3.638271 1.397084 3.634969 4.922862 18 C 3.676253 4.457509 5.915107 4.280826 2.221027 19 C 4.438874 4.407601 2.451923 4.834515 5.829653 20 C 4.749215 4.804647 2.442783 4.687741 6.175915 21 C 4.910039 2.533988 3.634460 6.129081 5.439313 22 C 3.914219 4.586000 6.197345 4.757945 2.438770 23 C 5.074129 5.089101 2.797996 5.178456 6.532462 24 C 4.942932 5.584298 7.054912 5.333693 3.585189 25 C 5.644457 3.479006 4.239412 6.575182 6.147392 26 C 6.174396 6.688640 8.337755 6.626537 4.732203 27 C 5.224117 5.879853 7.088058 5.358367 4.123978 28 C 7.366482 7.826652 9.445932 7.698509 5.979959 29 C 6.587029 7.145080 8.358311 6.633185 5.509674 30 C 7.549176 8.031810 9.460656 7.706543 6.310352 31 C 8.923596 9.356374 10.761270 9.011701 7.720726 32 H 1.094141 2.814851 2.634804 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150206 2.577937 34 H 2.768171 1.089816 2.828858 4.236815 3.133917 35 H 2.167550 4.191157 3.542738 1.090972 2.748349 36 H 2.172171 4.239804 2.696159 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718950 38 H 3.222966 2.410524 2.732880 3.787455 3.751564 39 H 3.767042 3.870678 2.131130 3.654325 4.951819 40 H 5.147833 5.092879 3.427757 5.607722 6.468716 41 H 5.633870 5.711212 3.427796 5.397228 7.034107 42 H 5.103302 2.873507 3.943807 6.408255 5.626390 43 H 4.947948 5.465521 7.199439 5.796885 3.498536 44 H 6.490812 4.462058 5.036967 7.289594 6.982590 45 H 6.362581 6.833676 8.594211 6.948811 4.863916 46 H 4.571323 5.317943 6.258477 4.576872 3.717023 47 H 8.305935 8.710408 10.422278 8.681979 6.876317 48 H 7.049436 7.600326 8.618005 6.949377 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648157 6.826297 0.000000 19 C 1.385344 2.783685 8.007253 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782365 4.309038 6.828286 4.544215 4.997707 22 C 6.662793 7.301168 1.373794 8.015705 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925629 7.810050 1.470282 9.276382 9.178204 25 C 4.912535 4.341971 7.251143 5.585458 5.076435 26 C 9.127001 9.158036 2.511219 10.493987 10.524766 27 C 8.142674 7.608424 2.482822 9.441246 8.976463 28 C 10.326772 10.156548 3.780605 11.685645 11.535622 29 C 9.464203 8.777868 3.762844 10.745983 10.135733 30 C 10.483987 9.991999 4.273870 11.806147 11.364951 31 C 11.830755 11.211229 5.702409 13.138383 12.574324 32 H 2.737855 3.859112 4.307596 3.969872 4.826647 33 H 4.140044 4.492532 3.632655 5.471896 5.749117 34 H 2.893291 4.121991 4.799250 4.169380 5.116496 35 H 4.550599 3.846172 4.098474 5.568708 4.994151 36 H 3.347438 3.009947 5.347784 4.129440 3.849078 37 H 4.527759 4.636981 4.296849 5.489769 5.580047 38 H 4.022891 2.899624 4.939124 5.077611 4.220350 39 H 3.352806 1.084095 6.620284 3.867723 2.148173 40 H 2.152978 3.867071 8.657560 1.083442 3.411898 41 H 3.843479 2.165798 8.929873 3.401672 1.084156 42 H 3.715674 4.803217 7.103221 4.406081 5.371575 43 H 7.581590 8.340983 2.220599 8.923558 9.593704 44 H 5.798803 4.892123 7.953628 6.368397 5.533184 45 H 9.239616 9.540146 2.745859 10.611019 10.882765 46 H 7.393689 6.663148 2.671016 8.644901 8.016465 47 H 11.250682 11.179917 4.655730 12.619315 12.558667 48 H 9.812836 8.870170 4.630147 11.038683 10.193146 21 22 23 24 25 21 C 0.000000 22 C 6.876657 0.000000 23 C 5.078180 8.854901 0.000000 24 C 7.824618 2.538564 9.812299 0.000000 25 C 2.091044 7.662738 5.632866 7.947987 0.000000 26 C 8.829385 3.025448 11.106020 1.403794 9.023735 27 C 8.036920 3.778160 9.784887 1.403225 7.812268 28 C 9.876211 4.409443 12.213777 2.425971 9.857517 29 C 9.171724 4.960037 11.020401 2.426864 8.756789 30 C 10.036723 5.219097 12.180709 2.803780 9.740310 31 C 11.265931 6.624002 13.452539 4.232337 10.820567 32 H 4.950255 4.211221 4.844614 5.688424 6.038151 33 H 3.198083 3.824759 6.131997 4.665107 3.871316 34 H 2.646750 4.615214 5.107986 6.066503 4.137748 35 H 6.410843 4.871568 5.727237 4.901592 6.527969 36 H 6.153627 5.781595 4.315867 6.398561 6.582421 37 H 7.009735 4.634224 5.932766 5.355324 7.593267 38 H 3.677087 5.671027 5.124262 5.635899 3.138827 39 H 4.687610 7.285935 3.372894 7.435119 4.276384 40 H 5.058646 8.515415 2.162745 9.990328 6.336679 41 H 5.779235 9.439996 2.145544 9.850805 5.539162 42 H 1.081145 6.945191 5.176057 8.214240 3.150664 43 H 7.614912 1.080595 9.826309 2.948789 8.471256 44 H 3.136799 8.480329 6.223308 8.509499 1.081494 45 H 8.945808 2.727640 11.342267 2.165852 9.366107 46 H 7.472858 4.044677 8.889754 2.147374 7.148098 47 H 10.705018 5.068020 13.198552 3.408812 10.745008 48 H 9.528109 5.902218 11.180890 3.410001 8.893805 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718333 2.452913 2.452739 1.428558 32 H 6.810521 6.141344 8.078519 7.520929 8.394568 33 H 5.708465 5.023804 6.822096 6.258390 7.064892 34 H 7.066137 6.560771 8.294007 7.866638 8.653671 35 H 6.255863 4.668970 7.193448 5.858918 7.028321 36 H 7.707181 6.350278 8.764365 7.592823 8.719445 37 H 6.542119 5.514554 7.633464 6.769521 7.737426 38 H 6.934641 5.331861 7.797825 6.407251 7.572450 39 H 8.812573 7.055135 9.703359 8.132259 9.405399 40 H 11.149433 10.262830 12.389809 11.595010 12.599714 41 H 11.223666 9.517512 12.161541 10.599227 11.882324 42 H 9.151807 8.584015 10.278381 9.774506 10.567634 43 H 2.916965 4.325221 4.253996 5.325393 5.300530 44 H 9.582614 8.226153 10.304303 9.050301 10.063789 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872975 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794766 0.000000 33 H 8.384845 3.251645 0.000000 34 H 10.016996 2.606216 1.778850 0.000000 35 H 8.269221 3.059450 4.266827 4.749619 0.000000 36 H 9.998125 2.496745 4.716835 4.526853 1.776020 37 H 9.044958 2.473781 4.854943 4.877592 1.774119 38 H 8.742528 4.034329 2.601246 3.460970 3.493049 39 H 10.555994 4.319704 4.530220 4.581096 3.546423 40 H 13.958625 4.494197 6.149633 4.650788 6.437648 41 H 13.028850 5.806664 6.602040 6.115928 5.556283 42 H 11.842637 4.914947 3.580116 2.546624 6.846556 43 H 6.634818 5.143027 4.667060 5.398035 5.927133 44 H 11.047561 6.969086 4.766396 5.189974 7.122487 45 H 4.580813 6.844863 5.865860 7.050674 6.737485 46 H 4.596481 5.573977 4.588255 6.089825 3.781723 47 H 2.676233 8.956400 7.684970 9.113134 8.222549 48 H 2.676185 8.049023 6.780432 8.413856 6.059036 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990479 4.822313 0.000000 39 H 3.172072 4.712612 2.411790 0.000000 40 H 4.930467 6.132237 6.056360 4.951074 0.000000 41 H 4.521867 6.288924 4.768182 2.498499 4.300607 42 H 6.420128 7.187038 4.508407 5.357717 4.702278 43 H 6.815463 5.592505 6.667478 8.347228 9.355090 44 H 7.266488 8.339003 3.662843 4.660627 7.154879 45 H 8.032696 6.783849 7.431876 9.306693 11.177769 46 H 5.499922 4.866860 4.470438 6.054667 9.518185 47 H 9.758751 8.563458 8.810101 10.753456 13.285554 48 H 7.825617 7.159742 6.524795 8.119461 11.945114 41 42 43 44 45 41 H 0.000000 42 H 6.242869 0.000000 43 H 10.485523 7.610382 0.000000 44 H 5.806683 4.167879 9.291116 0.000000 45 H 11.654236 9.146124 2.249347 10.006668 0.000000 46 H 8.509541 8.080293 4.798977 7.538844 4.298493 47 H 13.206991 11.060162 4.700282 11.197277 2.451451 48 H 10.551833 10.217386 6.348166 9.072747 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741428 0.0622862 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2518321380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2420 661. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000385 -0.000003091 -0.000002140 2 9 0.000000332 -0.000002304 -0.000000749 3 9 -0.000000133 0.000001428 -0.000000216 4 8 -0.000000127 0.000001443 0.000000553 5 7 -0.000000039 -0.000001009 0.000003093 6 7 0.000000206 -0.000000190 -0.000001373 7 7 -0.000000056 0.000000328 0.000003566 8 7 -0.000000021 -0.000001224 0.000005301 9 7 -0.000000278 0.000002407 -0.000000011 10 6 -0.000000023 0.000000026 0.000000110 11 6 0.000000023 -0.000000352 -0.000001689 12 6 0.000000125 -0.000001369 0.000001336 13 6 -0.000000055 0.000000441 -0.000000073 14 6 -0.000000021 0.000001048 -0.000002885 15 6 0.000000185 -0.000001150 -0.000001521 16 6 -0.000000026 -0.000000809 -0.000000438 17 6 -0.000000219 0.000001988 0.000000361 18 6 0.000000080 -0.000001184 -0.000001497 19 6 0.000000177 -0.000000460 -0.000000449 20 6 -0.000000358 0.000002338 0.000000282 21 6 0.000000004 -0.000001795 0.000003825 22 6 0.000000455 -0.000002872 -0.000001830 23 6 -0.000000134 0.000001139 -0.000000217 24 6 0.000000131 -0.000000434 -0.000001150 25 6 -0.000000294 0.000000322 0.000005221 26 6 0.000000229 -0.000001364 -0.000001244 27 6 -0.000000118 0.000001227 -0.000000819 28 6 0.000000104 -0.000000672 -0.000000818 29 6 -0.000000315 0.000001929 -0.000000472 30 6 -0.000000121 0.000001039 -0.000000589 31 6 -0.000000156 0.000001825 -0.000000265 32 1 0.000000242 -0.000001323 -0.000002141 33 1 0.000000119 -0.000001482 0.000001432 34 1 0.000000263 -0.000002492 0.000000886 35 1 -0.000000155 0.000002078 -0.000002440 36 1 -0.000000070 0.000001589 -0.000002902 37 1 0.000000049 0.000000741 -0.000004092 38 1 -0.000000257 0.000001602 0.000001772 39 1 -0.000000369 0.000002942 0.000000648 40 1 0.000000191 -0.000001441 -0.000000847 41 1 -0.000000448 0.000003586 0.000000507 42 1 0.000000263 -0.000003003 0.000003387 43 1 0.000000500 -0.000003822 -0.000002026 44 1 -0.000000340 0.000001173 0.000006053 45 1 0.000000406 -0.000002625 -0.000001604 46 1 -0.000000177 0.000001911 -0.000000631 47 1 0.000000215 -0.000001337 -0.000001055 48 1 -0.000000374 0.000003253 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006053 RMS 0.000001642 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 0.000000031 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 60 DE= -9.09D-13 DEPred=-3.06D-11 R= 2.97D-02 Trust test= 2.97D-02 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00038 0.00198 0.00334 0.00386 0.00513 Eigenvalues --- 0.00535 0.00987 0.01275 0.01366 0.01486 Eigenvalues --- 0.01789 0.01813 0.01856 0.01974 0.02061 Eigenvalues --- 0.02115 0.02131 0.02147 0.02161 0.02170 Eigenvalues --- 0.02177 0.02189 0.02200 0.02216 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02283 0.02362 Eigenvalues --- 0.02456 0.02504 0.02927 0.03780 0.04111 Eigenvalues --- 0.04742 0.04902 0.05140 0.05520 0.05589 Eigenvalues --- 0.05626 0.05708 0.05922 0.05954 0.06591 Eigenvalues --- 0.06785 0.07927 0.08917 0.09275 0.12409 Eigenvalues --- 0.13641 0.14997 0.15076 0.15907 0.15944 Eigenvalues --- 0.15993 0.16000 0.16006 0.16006 0.16008 Eigenvalues --- 0.16056 0.16106 0.16255 0.16475 0.17159 Eigenvalues --- 0.17839 0.18495 0.19634 0.20680 0.21855 Eigenvalues --- 0.22461 0.22554 0.23081 0.23478 0.23912 Eigenvalues --- 0.23985 0.24294 0.24612 0.24693 0.24970 Eigenvalues --- 0.25066 0.25684 0.25868 0.26239 0.26680 Eigenvalues --- 0.27432 0.28421 0.29258 0.30385 0.31690 Eigenvalues --- 0.32002 0.32853 0.33530 0.34358 0.34441 Eigenvalues --- 0.34513 0.34550 0.34609 0.34832 0.35175 Eigenvalues --- 0.35379 0.35399 0.35464 0.35477 0.35512 Eigenvalues --- 0.35557 0.35617 0.35862 0.35965 0.36355 Eigenvalues --- 0.38247 0.40852 0.41140 0.41770 0.42201 Eigenvalues --- 0.42839 0.43305 0.44592 0.45388 0.45707 Eigenvalues --- 0.46380 0.47014 0.47128 0.47535 0.47617 Eigenvalues --- 0.47732 0.48462 0.49926 0.51430 0.51979 Eigenvalues --- 0.53232 0.54391 0.55381 0.56596 0.61051 Eigenvalues --- 0.63123 0.65264 1.25470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.15728616D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69093 0.30907 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 -0.00000 0.00000 0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 -0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 -0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 -0.00000 0.00000 0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 -0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 -0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 -0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 -0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 -0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 -0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 -0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 -0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 -0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 -0.00000 0.00000 0.00000 1.92571 A15 1.94263 0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85445 A18 1.92018 0.00000 0.00000 -0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 -0.00000 0.00000 0.00000 1.90527 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 -0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 -0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 -0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 -0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 -0.00000 0.00000 0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 -0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 -0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 -0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 -0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 -0.00000 0.00000 0.00000 2.12927 A63 2.12541 0.00000 -0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 -0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 -0.00000 0.00000 0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 0.00000 -0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 -0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 -0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 -0.00000 0.00000 0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72555 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 -0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 -0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 -0.00000 0.00000 0.00000 1.10597 D12 -3.11946 -0.00000 -0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 -0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 -0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 -0.00000 -0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 0.00000 -0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 -0.00000 0.00000 0.00000 0.03300 D20 -0.00835 -0.00000 -0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 -0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 -0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 -0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 -0.00000 -0.00000 0.00001 0.00001 -0.92454 D31 1.24659 0.00000 -0.00000 0.00001 0.00001 1.24660 D32 -2.98885 -0.00000 -0.00000 0.00001 0.00001 -2.98885 D33 -2.99464 -0.00000 -0.00000 0.00001 0.00000 -2.99464 D34 -0.82351 0.00000 -0.00000 0.00001 0.00001 -0.82350 D35 1.22423 -0.00000 -0.00000 0.00001 0.00001 1.22424 D36 1.17166 0.00000 -0.00000 0.00001 0.00001 1.17167 D37 -2.94039 0.00000 -0.00000 0.00001 0.00001 -2.94038 D38 -0.89265 -0.00000 -0.00000 0.00001 0.00001 -0.89264 D39 1.15748 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 0.00000 0.04713 D50 1.12353 -0.00000 -0.00000 0.00000 0.00000 1.12353 D51 -2.01310 -0.00000 -0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 -0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 -0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 -0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 -0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 0.00000 -0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 -0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 0.00000 1.06210 D62 -1.02574 -0.00000 -0.00000 0.00000 0.00000 -1.02573 D63 1.92717 -0.00000 -0.00000 0.00001 0.00001 1.92718 D64 -1.24576 -0.00000 -0.00000 0.00001 0.00001 -1.24575 D65 -2.17267 -0.00000 -0.00000 0.00001 0.00001 -2.17266 D66 0.93758 0.00000 -0.00000 0.00002 0.00001 0.93759 D67 -0.11053 -0.00000 -0.00000 0.00001 0.00001 -0.11052 D68 2.99973 0.00000 -0.00000 0.00002 0.00001 2.99974 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 -0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 -0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 -0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 -0.00000 0.00000 0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 -0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12053 -0.00000 -0.00001 -0.00001 -0.00002 -3.12055 D90 0.02138 -0.00000 -0.00001 -0.00001 -0.00002 0.02136 D91 0.01995 -0.00000 -0.00001 -0.00001 -0.00002 0.01993 D92 -3.12133 -0.00000 -0.00001 -0.00001 -0.00002 -3.12135 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D102 0.00199 -0.00000 -0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D107 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13989 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 -0.00000 0.00000 0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.795511D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751641 -1.713793 2.562420 2 9 0 -3.569245 -1.143962 1.731349 3 9 0 -7.010175 -1.112388 -1.438993 4 8 0 -0.873668 0.291272 -1.258019 5 7 0 -2.131465 2.040654 0.731697 6 7 0 1.550471 -1.017446 0.229468 7 7 0 -1.824197 2.743505 -0.380958 8 7 0 -3.485736 3.761322 0.752655 9 7 0 8.661939 0.927550 -1.671004 10 6 0 -1.561456 -0.209438 -0.138604 11 6 0 -0.886586 -1.561873 0.255929 12 6 0 -1.438698 0.801549 1.026235 13 6 0 -3.038262 -0.457413 -0.476344 14 6 0 -0.805192 -2.513040 -0.941191 15 6 0 0.478582 -1.382898 0.865900 16 6 0 -3.968996 -0.908061 0.461430 17 6 0 -3.519368 -0.241664 -1.770111 18 6 0 2.652344 -0.968158 1.054875 19 6 0 -5.304111 -1.135607 0.170111 20 6 0 -4.850935 -0.455907 -2.113843 21 6 0 -3.122957 2.659228 1.391463 22 6 0 2.404348 -1.315419 2.360715 23 6 0 -5.722301 -0.899858 -1.131289 24 6 0 3.949165 -0.565486 0.491103 25 6 0 -2.666645 3.762964 -0.324931 26 6 0 5.113449 -0.519659 1.274034 27 6 0 4.034995 -0.215448 -0.865049 28 6 0 6.325586 -0.136952 0.724165 29 6 0 5.242180 0.168874 -1.426838 30 6 0 6.397475 0.210533 -0.633509 31 6 0 7.645521 0.605707 -1.205346 32 1 0 -1.526744 -2.011920 1.020650 33 1 0 -0.380793 1.026750 1.183416 34 1 0 -1.859958 0.400826 1.948005 35 1 0 -0.152248 -2.099657 -1.711254 36 1 0 -1.796758 -2.677388 -1.370582 37 1 0 -0.403619 -3.479054 -0.624251 38 1 0 -1.072807 1.246463 -1.314450 39 1 0 -2.815694 0.097143 -2.521985 40 1 0 -5.988982 -1.484015 0.933925 41 1 0 -5.210756 -0.284924 -3.122152 42 1 0 -3.536284 2.282149 2.316583 43 1 0 3.087456 -1.360531 3.196785 44 1 0 -2.681040 4.529537 -1.087681 45 1 0 5.079858 -0.785886 2.325190 46 1 0 3.137091 -0.249204 -1.471476 47 1 0 7.218658 -0.105695 1.339044 48 1 0 5.296514 0.437534 -2.476507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436828 0.000000 3 F 8.753216 4.678896 0.000000 4 O 4.610605 4.273448 6.297597 0.000000 5 N 5.075404 3.634322 6.201240 2.932807 0.000000 6 N 2.562361 5.336961 8.722238 3.130785 4.812574 7 N 5.930087 4.755990 6.548413 2.772398 1.351449 8 N 7.155942 5.002662 6.401409 4.786121 2.189792 9 N 9.352613 12.863477 15.806022 9.565731 11.113485 10 C 3.861222 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392980 3.841130 12 C 3.672111 2.970089 6.386067 2.407791 1.449849 13 C 5.017563 2.372172 4.139056 2.420126 2.919243 14 C 3.916353 4.081279 6.380552 2.822984 5.029283 15 C 1.749924 4.146203 7.840102 3.023651 4.307095 16 C 5.229511 1.352089 3.591953 3.738444 3.484894 17 C 6.259354 3.616193 3.612967 2.746996 3.659821 18 C 2.537978 6.260726 9.980203 4.400955 5.660585 19 C 6.536787 2.333944 2.345295 4.868713 4.524345 20 C 7.405307 4.111162 2.355570 4.136346 4.661054 21 C 5.958772 3.844340 6.111222 4.205505 1.342007 22 C 1.711966 6.009103 10.154420 5.140242 5.872864 23 C 7.497860 3.590256 1.341071 4.994406 5.001143 24 C 3.979085 7.641946 11.141432 5.201268 6.619963 25 C 7.072224 5.396379 6.623930 4.017221 2.090271 26 C 4.702261 8.717114 12.437609 6.550915 7.703124 27 C 4.977248 8.088751 11.096382 4.950370 6.757576 28 C 6.077373 9.996808 13.545230 7.479418 8.732911 29 C 6.294724 9.451926 12.319171 6.119402 7.907811 30 C 6.767011 10.332605 13.496815 7.298360 8.829267 31 C 8.191564 11.724184 14.757909 8.525153 10.069790 32 H 2.767124 2.330291 6.076761 3.305078 4.107620 33 H 3.270266 3.895953 7.443228 2.597010 2.072897 34 H 3.416076 2.314081 6.347150 3.356093 2.059650 35 H 4.385225 4.943758 6.933973 2.538190 5.198796 36 H 4.784492 3.887812 5.443677 3.110902 5.176053 37 H 3.821733 4.585051 7.064807 3.852008 5.940642 38 H 5.207864 4.606868 6.389995 0.977358 2.436845 39 H 6.469663 4.494334 4.497723 2.325244 3.851214 40 H 6.938357 2.570340 2.609920 5.841464 5.229209 41 H 8.360994 5.195092 2.599159 4.755768 5.453668 42 H 5.866370 3.475891 6.139637 4.881690 2.131596 43 H 2.446067 6.819536 11.113693 6.185810 6.699393 44 H 8.005355 6.397221 7.120122 4.610694 3.131566 45 H 4.432916 8.676857 12.666672 7.031652 7.907700 46 H 4.909960 7.485561 10.183965 4.052637 6.152650 47 H 6.775318 10.844850 14.532399 8.508118 9.612517 48 H 7.118628 9.940265 12.447221 6.291046 8.248481 6 7 8 9 10 6 N 0.000000 7 N 5.089771 0.000000 8 N 6.962308 2.254271 0.000000 9 N 7.613657 10.720120 12.707100 0.000000 10 C 3.236116 2.974499 4.501570 10.399942 0.000000 11 C 2.497268 4.452080 5.944638 10.054085 1.562109 12 C 3.588693 2.428991 3.609082 10.455326 1.547260 13 C 4.676353 3.424752 4.416831 11.842298 1.535094 14 C 3.025953 5.383633 7.030082 10.099349 2.553951 15 C 1.299056 4.887193 6.495510 8.873634 2.558866 16 C 5.525423 4.317837 4.703349 12.940528 2.577666 17 C 5.504855 3.703321 4.731742 12.237693 2.548779 18 C 1.377625 5.989781 7.754698 6.865811 4.444790 19 C 6.855858 5.240323 5.256021 14.237166 3.867889 20 C 6.839915 4.732892 5.278788 13.590725 3.844865 21 C 6.058804 2.198945 1.324499 12.298829 3.606749 22 C 2.315191 6.470876 7.940545 7.774517 4.816368 23 C 7.399912 5.388163 5.502551 14.509896 4.332982 24 C 2.454883 6.711306 8.606244 5.395748 5.557900 25 C 6.398730 1.323689 1.353553 11.755352 4.127486 26 C 3.746161 7.843353 9.620011 4.833161 6.829799 27 C 2.830905 6.581785 8.659854 4.833696 5.643406 28 C 4.880749 8.714201 10.557433 3.511203 7.934422 29 C 4.216565 7.593173 9.686712 3.511404 6.934849 30 C 5.074062 8.606720 10.592800 2.591969 7.985355 31 C 6.468612 9.742965 11.734418 1.163411 9.304345 32 H 3.329294 4.966594 6.102442 10.940509 2.143366 33 H 2.969603 2.734580 4.159821 9.483067 2.160987 34 H 4.073806 3.303558 3.919815 11.139344 2.194416 35 H 2.799435 5.293517 7.178723 9.319629 2.834082 36 H 4.064420 5.510553 6.986972 11.066625 2.768378 37 H 3.256811 6.387290 7.988640 10.134012 3.502403 38 H 3.793488 1.917585 4.052119 9.746492 1.934177 39 H 5.279792 3.545461 4.959680 11.539055 2.710647 40 H 7.586653 6.078345 5.814866 15.074839 4.730523 41 H 7.581830 5.306063 5.861905 14.000986 4.714303 42 H 6.412368 3.228129 2.153226 12.904745 4.016951 43 H 3.359316 7.332646 8.684124 7.746325 5.836285 44 H 7.099972 2.103223 2.150471 11.915442 4.961058 45 H 4.111234 8.212540 9.824427 5.633536 7.107012 46 H 2.449647 5.895754 8.055614 5.652301 4.884104 47 H 5.847289 9.635849 11.396566 3.494430 8.904191 48 H 4.844802 7.772604 9.929903 3.495001 7.274347 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814834 4.491105 17 C 3.574819 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457500 5.915106 4.280829 2.221027 19 C 4.438874 4.407600 2.451923 4.834521 5.829650 20 C 4.749214 4.804648 2.442783 4.687744 6.175916 21 C 4.910039 2.533988 3.634463 6.129084 5.439310 22 C 3.914219 4.586000 6.197345 4.757944 2.438770 23 C 5.074128 5.089101 2.797995 5.178461 6.532461 24 C 4.942933 5.584283 7.054911 5.333699 3.585189 25 C 5.644457 3.479006 4.239411 6.575181 6.147393 26 C 6.174397 6.688619 8.337751 6.626546 4.732203 27 C 5.224118 5.879843 7.088060 5.358371 4.123978 28 C 7.366483 7.826630 9.445928 7.698519 5.979960 29 C 6.587030 7.145066 8.358312 6.633191 5.509674 30 C 7.549177 8.031791 9.460655 7.706552 6.310352 31 C 8.923597 9.356353 10.761268 9.011710 7.720727 32 H 1.094141 2.814852 2.634800 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150203 2.577935 34 H 2.768169 1.089816 2.828859 4.236815 3.133911 35 H 2.167550 4.191156 3.542745 1.090972 2.748348 36 H 2.172171 4.239804 2.696161 1.092973 3.443070 37 H 2.164153 4.703089 4.011675 1.093112 2.718952 38 H 3.222967 2.410525 2.732879 3.787453 3.751570 39 H 3.767040 3.870681 2.131130 3.654324 4.951822 40 H 5.147833 5.092878 3.427757 5.607729 6.468712 41 H 5.633869 5.711214 3.427796 5.397230 7.034109 42 H 5.103303 2.873507 3.943813 6.408260 5.626385 43 H 4.947948 5.465524 7.199439 5.796882 3.498535 44 H 6.490811 4.462057 5.036964 7.289593 6.982592 45 H 6.362582 6.833652 8.594204 6.948822 4.863917 46 H 4.571324 5.317940 6.258484 4.576872 3.717023 47 H 8.305936 8.710382 10.422272 8.681991 6.876317 48 H 7.049437 7.600315 8.618009 6.949382 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648153 6.826300 0.000000 19 C 1.385343 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161027 2.425656 0.000000 21 C 3.782366 4.309045 6.828274 4.544217 4.997714 22 C 6.662788 7.301171 1.373794 8.015699 8.567354 23 C 2.368734 2.386257 8.655556 1.387120 1.386284 24 C 7.925624 7.810054 1.470282 9.276379 9.178208 25 C 4.912531 4.341973 7.251139 5.585454 5.076436 26 C 9.126993 9.158037 2.511219 10.493980 10.524767 27 C 8.142674 7.608432 2.482822 9.441248 8.976472 28 C 10.326764 10.156550 3.780606 11.685638 11.535624 29 C 9.464202 8.777876 3.762844 10.745984 10.135743 30 C 10.483982 9.992004 4.273870 11.806144 11.364958 31 C 11.830750 11.211234 5.702409 13.138380 12.574331 32 H 2.737851 3.859107 4.307596 3.969868 4.826641 33 H 4.140043 4.492533 3.632644 5.471895 5.749118 34 H 2.893291 4.121993 4.799236 4.169379 5.116497 35 H 4.550607 3.846180 4.098475 5.568718 4.994161 36 H 3.347447 3.009944 5.347787 4.129449 3.849079 37 H 4.527761 4.636980 4.296856 5.489771 5.580046 38 H 4.022890 2.899623 4.939129 5.077610 4.220349 39 H 3.352806 1.084095 6.620289 3.867723 2.148174 40 H 2.152978 3.867071 8.657554 1.083442 3.411898 41 H 3.843479 2.165798 8.929877 3.401673 1.084156 42 H 3.715679 4.803226 7.103205 4.406087 5.371585 43 H 7.581584 8.340986 2.220599 8.923551 9.593705 44 H 5.798797 4.892123 7.953627 6.368391 5.533182 45 H 9.239604 9.540145 2.745860 10.611008 10.882763 46 H 7.393693 6.663159 2.671016 8.644907 8.016478 47 H 11.250672 11.179917 4.655730 12.619306 12.558668 48 H 9.812838 8.870180 4.630148 11.038688 10.193159 21 22 23 24 25 21 C 0.000000 22 C 6.876655 0.000000 23 C 5.078185 8.854898 0.000000 24 C 7.824599 2.538564 9.812299 0.000000 25 C 2.091044 7.662744 5.632864 7.947977 0.000000 26 C 8.829355 3.025448 11.106017 1.403795 9.023714 27 C 8.036908 3.778161 9.784893 1.403225 7.812264 28 C 9.876177 4.409443 12.213775 2.425971 9.857493 29 C 9.171707 4.960038 11.020407 2.426864 8.756780 30 C 10.036695 5.219097 12.180712 2.803780 9.740291 31 C 11.265900 6.624002 13.452542 4.232337 10.820544 32 H 4.950255 4.211220 4.844608 5.688424 6.038150 33 H 3.198082 3.824762 6.131997 4.665089 3.871317 34 H 2.646750 4.615207 5.107986 6.066485 4.137748 35 H 6.410846 4.871565 5.727248 4.901597 6.527971 36 H 6.153630 5.781594 4.315873 6.398565 6.582418 37 H 7.009737 4.634222 5.932766 5.355336 7.593267 38 H 3.677090 5.671039 5.124260 5.635901 3.138829 39 H 4.687618 7.285941 3.372894 7.435126 4.276389 40 H 5.058646 8.515406 2.162745 9.990323 6.336674 41 H 5.779244 9.439999 2.145544 9.850812 5.539164 42 H 1.081145 6.945182 5.176066 8.214216 3.150664 43 H 7.614912 1.080595 9.826305 2.948789 8.471267 44 H 3.136798 8.480338 6.223303 8.509491 1.081494 45 H 8.945772 2.727640 11.342260 2.165853 9.366081 46 H 7.472857 4.044678 8.889764 2.147374 7.148105 47 H 10.704978 5.068020 13.198548 3.408812 10.744978 48 H 9.528096 5.902219 11.180900 3.410001 8.893799 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789009 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452740 1.428558 32 H 6.810522 6.141344 8.078520 7.520930 8.394569 33 H 5.708441 5.023789 6.822070 6.258371 7.064867 34 H 7.066112 6.560758 8.293981 7.866621 8.653648 35 H 6.255870 4.668973 7.193456 5.858923 7.028328 36 H 7.707189 6.350280 8.764374 7.592827 8.719452 37 H 6.542136 5.514563 7.633483 6.769533 7.737443 38 H 6.934638 5.331865 7.797820 6.407252 7.572446 39 H 8.812577 7.055146 9.703364 8.132270 9.405407 40 H 11.149423 10.262830 12.389800 11.595009 12.599709 41 H 11.223670 9.517524 12.161548 10.599240 11.882334 42 H 9.151772 8.583999 10.278343 9.774485 10.567602 43 H 2.916965 4.325222 4.253996 5.325393 5.300530 44 H 9.582596 8.226152 10.304282 9.050294 10.063772 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146667 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384819 3.251648 0.000000 34 H 10.016972 2.606217 1.778850 0.000000 35 H 8.269229 3.059450 4.266822 4.749618 0.000000 36 H 9.998133 2.496747 4.716832 4.526855 1.776020 37 H 9.044977 2.473780 4.854941 4.877591 1.774120 38 H 8.742523 4.034329 2.601248 3.460972 3.493050 39 H 10.556003 4.319699 4.530222 4.581099 3.546429 40 H 13.958621 4.494193 6.149632 4.650787 6.437659 41 H 13.028862 5.806658 6.602042 6.115930 5.556293 42 H 11.842601 4.914949 3.580114 2.546624 6.846561 43 H 6.634818 5.143026 4.667068 5.398031 5.927128 44 H 11.047541 6.969084 4.766396 5.189973 7.122488 45 H 4.580812 6.844864 5.865834 7.050645 6.737493 46 H 4.596481 5.573977 4.588248 6.089819 3.781722 47 H 2.676233 8.956402 7.684941 9.113104 8.222558 48 H 2.676185 8.049024 6.780416 8.413843 6.059040 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990472 4.822312 0.000000 39 H 3.172063 4.712609 2.411790 0.000000 40 H 4.930479 6.132240 6.056359 4.951074 0.000000 41 H 4.521865 6.288923 4.768182 2.498500 4.300606 42 H 6.420135 7.187041 4.508411 5.357727 4.702283 43 H 6.815461 5.592501 6.667492 8.347235 9.355080 44 H 7.266482 8.339001 3.662843 4.660630 7.154871 45 H 8.032706 6.783869 7.431871 9.306695 11.177755 46 H 5.499921 4.866863 4.470449 6.054682 9.518189 47 H 9.758761 8.563480 8.810094 10.753460 13.285543 48 H 7.825620 7.159751 6.524798 8.119474 11.945117 41 42 43 44 45 41 H 0.000000 42 H 6.242881 0.000000 43 H 10.485525 7.610375 0.000000 44 H 5.806683 4.167878 9.291131 0.000000 45 H 11.654237 9.146082 2.249346 10.006645 0.000000 46 H 8.509557 8.080289 4.798977 7.538853 4.298494 47 H 13.206996 11.060116 4.700282 11.197250 2.451451 48 H 10.551850 10.217370 6.348167 9.072745 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741428 0.0622863 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2520386018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2268. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2296 1767. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1424 428. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000517 -0.000003163 -0.000002073 2 9 0.000000258 -0.000002327 -0.000000776 3 9 -0.000000218 0.000001431 -0.000000255 4 8 -0.000000283 0.000001514 0.000000659 5 7 0.000000036 -0.000001027 0.000002836 6 7 -0.000000066 -0.000000296 -0.000001347 7 7 -0.000000309 0.000000355 0.000003990 8 7 -0.000000136 -0.000000983 0.000005196 9 7 -0.000000310 0.000002407 0.000000008 10 6 -0.000000038 0.000000105 0.000000102 11 6 0.000000162 -0.000000396 -0.000001666 12 6 0.000000108 -0.000001312 0.000001284 13 6 -0.000000075 0.000000407 0.000000018 14 6 -0.000000033 0.000001148 -0.000002825 15 6 0.000000169 -0.000001003 -0.000001780 16 6 0.000000250 -0.000000699 -0.000000496 17 6 -0.000000203 0.000001993 0.000000400 18 6 0.000000317 -0.000001222 -0.000001421 19 6 -0.000000004 -0.000000483 -0.000000541 20 6 -0.000000229 0.000002380 0.000000222 21 6 0.000000242 -0.000002020 0.000003815 22 6 0.000000349 -0.000002773 -0.000001856 23 6 -0.000000111 0.000001076 -0.000000072 24 6 0.000000071 -0.000000468 -0.000001157 25 6 -0.000000129 0.000000255 0.000004990 26 6 0.000000168 -0.000001361 -0.000001308 27 6 -0.000000114 0.000001209 -0.000000650 28 6 0.000000114 -0.000000599 -0.000001096 29 6 -0.000000138 0.000001982 -0.000000421 30 6 -0.000000114 0.000001024 -0.000000510 31 6 -0.000000194 0.000001781 -0.000000264 32 1 0.000000258 -0.000001375 -0.000002136 33 1 0.000000117 -0.000001504 0.000001438 34 1 0.000000283 -0.000002492 0.000000850 35 1 -0.000000161 0.000002057 -0.000002445 36 1 -0.000000083 0.000001571 -0.000002918 37 1 0.000000077 0.000000707 -0.000004111 38 1 -0.000000234 0.000001480 0.000001819 39 1 -0.000000381 0.000002960 0.000000640 40 1 0.000000208 -0.000001439 -0.000000829 41 1 -0.000000445 0.000003579 0.000000526 42 1 0.000000213 -0.000003042 0.000003458 43 1 0.000000540 -0.000003808 -0.000001981 44 1 -0.000000381 0.000001231 0.000006075 45 1 0.000000354 -0.000002674 -0.000001561 46 1 -0.000000224 0.000001925 -0.000000664 47 1 0.000000183 -0.000001357 -0.000001074 48 1 -0.000000379 0.000003246 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001643 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 0.000000033 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 61 DE= -1.46D-11 DEPred=-2.80D-12 R= 5.21D+00 Trust test= 5.21D+00 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00045 0.00198 0.00323 0.00362 0.00510 Eigenvalues --- 0.00531 0.00987 0.01266 0.01367 0.01484 Eigenvalues --- 0.01787 0.01806 0.01853 0.01973 0.02060 Eigenvalues --- 0.02114 0.02131 0.02147 0.02162 0.02170 Eigenvalues --- 0.02177 0.02189 0.02200 0.02216 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02283 0.02358 Eigenvalues --- 0.02456 0.02505 0.02920 0.03781 0.04107 Eigenvalues --- 0.04742 0.04901 0.05136 0.05523 0.05589 Eigenvalues --- 0.05628 0.05711 0.05923 0.05965 0.06593 Eigenvalues --- 0.06788 0.07925 0.08912 0.09275 0.12391 Eigenvalues --- 0.13661 0.15010 0.15056 0.15905 0.15942 Eigenvalues --- 0.15992 0.16000 0.16006 0.16006 0.16009 Eigenvalues --- 0.16056 0.16105 0.16251 0.16474 0.17161 Eigenvalues --- 0.17813 0.18467 0.19625 0.20708 0.21847 Eigenvalues --- 0.22459 0.22554 0.23085 0.23472 0.23918 Eigenvalues --- 0.23980 0.24289 0.24610 0.24690 0.24970 Eigenvalues --- 0.25064 0.25690 0.25871 0.26255 0.26704 Eigenvalues --- 0.27431 0.28431 0.29262 0.30371 0.31697 Eigenvalues --- 0.32026 0.32878 0.33543 0.34359 0.34440 Eigenvalues --- 0.34511 0.34548 0.34606 0.34832 0.35177 Eigenvalues --- 0.35379 0.35398 0.35465 0.35477 0.35513 Eigenvalues --- 0.35556 0.35617 0.35860 0.35964 0.36359 Eigenvalues --- 0.38277 0.40853 0.41153 0.41761 0.42203 Eigenvalues --- 0.42838 0.43305 0.44599 0.45405 0.45697 Eigenvalues --- 0.46374 0.47017 0.47143 0.47537 0.47617 Eigenvalues --- 0.47731 0.48457 0.49933 0.51432 0.51998 Eigenvalues --- 0.53239 0.54422 0.55393 0.56597 0.61041 Eigenvalues --- 0.63097 0.65293 1.25479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.05732124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77888 0.22112 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85445 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 -0.00000 -0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 -0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 -0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 -0.00000 -0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 -0.00000 0.00000 0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 -0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 0.00000 -0.00000 0.00000 0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 -0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 -0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80482 -0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72555 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 -0.00000 -0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 -0.00000 -0.00000 -3.11946 D13 2.12778 -0.00000 -0.00000 -0.00000 -0.00000 2.12777 D14 -2.06823 -0.00000 -0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03300 -0.00000 -0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92454 0.00000 -0.00000 -0.00000 -0.00001 -0.92454 D31 1.24660 -0.00000 -0.00000 -0.00000 -0.00001 1.24659 D32 -2.98885 0.00000 -0.00000 -0.00000 -0.00001 -2.98885 D33 -2.99464 0.00000 -0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 -0.00000 -0.00000 -0.00001 -0.82351 D35 1.22424 0.00000 -0.00000 -0.00000 -0.00001 1.22423 D36 1.17167 -0.00000 -0.00000 -0.00000 -0.00001 1.17166 D37 -2.94038 -0.00000 -0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89264 -0.00000 -0.00000 -0.00000 -0.00001 -0.89265 D39 1.15748 -0.00000 -0.00000 -0.00000 -0.00000 1.15748 D40 -0.92715 -0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 0.00000 -0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 -0.00000 -0.00000 -0.00000 -2.01310 D52 -0.98932 -0.00000 -0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 -0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 -0.00000 -0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 -0.00000 -0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 -0.00000 -0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 -0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 0.00000 -0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 0.00000 -0.00000 -0.00000 -0.00000 1.06210 D62 -1.02573 0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.92718 0.00000 -0.00000 -0.00001 -0.00001 1.92717 D64 -1.24575 -0.00000 -0.00000 -0.00001 -0.00001 -1.24576 D65 -2.17266 -0.00000 -0.00000 -0.00001 -0.00001 -2.17268 D66 0.93759 -0.00000 -0.00000 -0.00001 -0.00001 0.93758 D67 -0.11052 -0.00000 -0.00000 -0.00001 -0.00001 -0.11053 D68 2.99974 -0.00000 -0.00000 -0.00001 -0.00001 2.99972 D69 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12055 0.00000 0.00000 0.00000 0.00001 -3.12054 D90 0.02136 0.00000 0.00000 0.00000 0.00001 0.02137 D91 0.01993 0.00000 0.00000 0.00000 0.00001 0.01993 D92 -3.12135 0.00000 0.00000 0.00000 0.00001 -3.12134 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13989 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14104 -0.00000 -0.00000 0.00000 -0.00000 3.14104 D120 -0.00050 0.00000 -0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.596976D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751644 -1.713764 2.562429 2 9 0 -3.569252 -1.143976 1.731343 3 9 0 -7.010166 -1.112399 -1.439017 4 8 0 -0.873667 0.291284 -1.258006 5 7 0 -2.131480 2.040655 0.731708 6 7 0 1.550474 -1.017443 0.229470 7 7 0 -1.824205 2.743512 -0.380941 8 7 0 -3.485759 3.761316 0.752661 9 7 0 8.661948 0.927512 -1.671023 10 6 0 -1.561458 -0.209433 -0.138596 11 6 0 -0.886583 -1.561866 0.255935 12 6 0 -1.438710 0.801551 1.026247 13 6 0 -3.038260 -0.457412 -0.476344 14 6 0 -0.805186 -2.513031 -0.941186 15 6 0 0.478585 -1.382887 0.865905 16 6 0 -3.968998 -0.908069 0.461423 17 6 0 -3.519362 -0.241658 -1.770112 18 6 0 2.652347 -0.968147 1.054877 19 6 0 -5.304111 -1.135619 0.170096 20 6 0 -4.850925 -0.455905 -2.113852 21 6 0 -3.122981 2.659221 1.391468 22 6 0 2.404350 -1.315393 2.360720 23 6 0 -5.722295 -0.899865 -1.131305 24 6 0 3.949169 -0.565484 0.491100 25 6 0 -2.666658 3.762967 -0.324917 26 6 0 5.113454 -0.519657 1.274030 27 6 0 4.034999 -0.215456 -0.865054 28 6 0 6.325592 -0.136961 0.724156 29 6 0 5.242185 0.168857 -1.426847 30 6 0 6.397482 0.210515 -0.633520 31 6 0 7.645529 0.605678 -1.205362 32 1 0 -1.526739 -2.011917 1.020656 33 1 0 -0.380807 1.026757 1.183435 34 1 0 -1.859973 0.400824 1.948013 35 1 0 -0.152247 -2.099643 -1.711251 36 1 0 -1.796753 -2.677385 -1.370575 37 1 0 -0.403607 -3.479043 -0.624249 38 1 0 -1.072806 1.246475 -1.314433 39 1 0 -2.815685 0.097157 -2.521980 40 1 0 -5.988983 -1.484035 0.933904 41 1 0 -5.210742 -0.284917 -3.122162 42 1 0 -3.536315 2.282135 2.316582 43 1 0 3.087458 -1.360495 3.196792 44 1 0 -2.681050 4.529544 -1.087664 45 1 0 5.079863 -0.785878 2.325187 46 1 0 3.137094 -0.249211 -1.471480 47 1 0 7.218666 -0.105703 1.339033 48 1 0 5.296519 0.437509 -2.476518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753222 4.678896 0.000000 4 O 4.610594 4.273448 6.297596 0.000000 5 N 5.075392 3.634326 6.201240 2.932806 0.000000 6 N 2.562361 5.336969 8.722238 3.130784 4.812587 7 N 5.930071 4.755996 6.548417 2.772398 1.351449 8 N 7.155931 5.002667 6.401406 4.786119 2.189792 9 N 9.352613 12.863492 15.806019 9.565737 11.113518 10 C 3.861216 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369706 2.392979 3.841130 12 C 3.672099 2.970092 6.386067 2.407791 1.449849 13 C 5.017562 2.372172 4.139056 2.420126 2.919242 14 C 3.916359 4.081273 6.380547 2.822986 5.029282 15 C 1.749924 4.146209 7.840104 3.023646 4.307097 16 C 5.229515 1.352089 3.591953 3.738443 3.484896 17 C 6.259353 3.616193 3.612967 2.746995 3.659818 18 C 2.537978 6.260736 9.980204 4.400951 5.660594 19 C 6.536793 2.333944 2.345295 4.868713 4.524346 20 C 7.405308 4.111162 2.355570 4.136345 4.661052 21 C 5.958763 3.844343 6.111217 4.205502 1.342007 22 C 1.711966 6.009112 10.154424 5.140232 5.872861 23 C 7.497865 3.590255 1.341071 4.994405 5.001142 24 C 3.979085 7.641957 11.141431 5.201266 6.619980 25 C 7.072209 5.396385 6.623932 4.017220 2.090271 26 C 4.702261 8.717127 12.437610 6.550912 7.703141 27 C 4.977248 8.088762 11.096378 4.950373 6.757599 28 C 6.077373 9.996822 13.545230 7.479418 8.732934 29 C 6.294724 9.451938 12.319167 6.119407 7.907839 30 C 6.767010 10.332619 13.496813 7.298363 8.829295 31 C 8.191564 11.724199 14.757906 8.525157 10.069821 32 H 2.767126 2.330292 6.076767 3.305078 4.107620 33 H 3.270248 3.895955 7.443228 2.597011 2.072897 34 H 3.416070 2.314085 6.347149 3.356093 2.059650 35 H 4.385232 4.943751 6.933961 2.538190 5.198795 36 H 4.784497 3.887800 5.443670 3.110909 5.176053 37 H 3.821744 4.585048 7.064806 3.852009 5.940642 38 H 5.207849 4.606870 6.389996 0.977358 2.436843 39 H 6.469659 4.494334 4.497723 2.325242 3.851208 40 H 6.938365 2.570340 2.609920 5.841463 5.229211 41 H 8.360994 5.195092 2.599159 4.755766 5.453664 42 H 5.866365 3.475892 6.139628 4.881686 2.131596 43 H 2.446067 6.819546 11.113698 6.185799 6.699386 44 H 8.005339 6.397228 7.120127 4.610693 3.131567 45 H 4.432915 8.676870 12.666675 7.031647 7.907713 46 H 4.909961 7.485570 10.183960 4.052642 6.152673 47 H 6.775318 10.844865 14.532400 8.508117 9.612539 48 H 7.118628 9.940277 12.447214 6.291053 8.248513 6 7 8 9 10 6 N 0.000000 7 N 5.089779 0.000000 8 N 6.962321 2.254271 0.000000 9 N 7.613657 10.720149 12.707143 0.000000 10 C 3.236120 2.974500 4.501569 10.399952 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588707 2.428991 3.609082 10.455354 1.547260 13 C 4.676355 3.424755 4.416829 11.842303 1.535094 14 C 3.025947 5.383635 7.030080 10.099338 2.553951 15 C 1.299056 4.887191 6.495512 8.873634 2.558865 16 C 5.525426 4.317842 4.703350 12.940536 2.577666 17 C 5.504853 3.703322 4.731735 12.237691 2.548778 18 C 1.377625 5.989784 7.754708 6.865811 4.444792 19 C 6.855861 5.240329 5.256022 14.237170 3.867889 20 C 6.839912 4.732894 5.278781 13.590720 3.844864 21 C 6.058819 2.198944 1.324499 12.298871 3.606747 22 C 2.315191 6.470866 7.940543 7.774516 4.816364 23 C 7.399912 5.388167 5.502548 14.509894 4.332982 24 C 2.454883 6.711316 8.606264 5.395748 5.557904 25 C 6.398740 1.323689 1.353553 11.755387 4.127486 26 C 3.746161 7.843362 9.620033 4.833161 6.829803 27 C 2.830906 6.581803 8.659880 4.833696 5.643413 28 C 4.880749 8.714216 10.557461 3.511203 7.934428 29 C 4.216565 7.593197 9.686745 3.511404 6.934858 30 C 5.074063 8.606742 10.592834 2.591969 7.985363 31 C 6.468613 9.742991 11.734457 1.163411 9.304354 32 H 3.329294 4.966596 6.102443 10.940508 2.143367 33 H 2.969621 2.734579 4.159821 9.483100 2.160987 34 H 4.073822 3.303558 3.919815 11.139374 2.194416 35 H 2.799430 5.293517 7.178719 9.319620 2.834081 36 H 4.064416 5.510559 6.986970 11.066615 2.768379 37 H 3.256799 6.387292 7.988639 10.133989 3.502403 38 H 3.793489 1.917585 4.052117 9.746504 1.934177 39 H 5.279788 3.545459 4.959671 11.539050 2.710647 40 H 7.586656 6.078351 5.814868 15.074846 4.730523 41 H 7.581826 5.306064 5.861896 14.000976 4.714302 42 H 6.412385 3.228129 2.153226 12.904790 4.016947 43 H 3.359316 7.332632 8.684118 7.746324 5.836281 44 H 7.099979 2.103223 2.150471 11.915475 4.961060 45 H 4.111233 8.212544 9.824444 5.633537 7.107015 46 H 2.449647 5.895775 8.055639 5.652301 4.884112 47 H 5.847289 9.635863 11.396595 3.494430 8.904196 48 H 4.844802 7.772633 9.929940 3.495001 7.274357 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527007 2.530084 0.000000 14 C 1.531156 3.906226 3.070549 0.000000 15 C 1.505915 2.910927 3.876382 2.488147 0.000000 16 C 3.157682 3.105509 1.395984 3.814829 4.491108 17 C 3.574820 3.638271 1.397084 3.634969 4.922862 18 C 3.676253 4.457510 5.915108 4.280826 2.221027 19 C 4.438874 4.407601 2.451923 4.834515 5.829654 20 C 4.749215 4.804646 2.442783 4.687741 6.175915 21 C 4.910039 2.533988 3.634460 6.129081 5.439313 22 C 3.914219 4.585999 6.197344 4.757946 2.438770 23 C 5.074129 5.089101 2.797995 5.178456 6.532463 24 C 4.942932 5.584300 7.054913 5.333693 3.585189 25 C 5.644457 3.479006 4.239412 6.575182 6.147392 26 C 6.174396 6.688635 8.337754 6.626540 4.732203 27 C 5.224118 5.879865 7.088063 5.358362 4.123978 28 C 7.366482 7.826650 9.445931 7.698511 5.979960 29 C 6.587029 7.145091 8.358316 6.633181 5.509674 30 C 7.549176 8.031815 9.460659 7.706542 6.310352 31 C 8.923596 9.356379 10.761272 9.011699 7.720727 32 H 1.094141 2.814851 2.634804 2.149553 2.107356 33 H 2.795896 1.092971 3.466941 4.150206 2.577937 34 H 2.768171 1.089816 2.828858 4.236815 3.133917 35 H 2.167550 4.191158 3.542738 1.090972 2.748349 36 H 2.172171 4.239804 2.696158 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718950 38 H 3.222966 2.410524 2.732880 3.787455 3.751564 39 H 3.767042 3.870678 2.131130 3.654326 4.951819 40 H 5.147833 5.092879 3.427757 5.607722 6.468716 41 H 5.633870 5.711212 3.427796 5.397228 7.034107 42 H 5.103302 2.873507 3.943806 6.408255 5.626390 43 H 4.947948 5.465520 7.199438 5.796885 3.498536 44 H 6.490812 4.462057 5.036967 7.289594 6.982590 45 H 6.362581 6.833664 8.594207 6.948817 4.863916 46 H 4.571324 5.317962 6.258486 4.576862 3.717023 47 H 8.305936 8.710401 10.422275 8.681983 6.876317 48 H 7.049437 7.600342 8.618012 6.949370 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648158 6.826297 0.000000 19 C 1.385344 2.783685 8.007253 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782365 4.309037 6.828287 4.544215 4.997706 22 C 6.662793 7.301168 1.373794 8.015705 8.567353 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925630 7.810051 1.470282 9.276383 9.178205 25 C 4.912535 4.341971 7.251144 5.585458 5.076434 26 C 9.127000 9.158034 2.511219 10.493986 10.524764 27 C 8.142679 7.608428 2.482822 9.441250 8.976467 28 C 10.326772 10.156547 3.780605 11.685644 11.535621 29 C 9.464207 8.777873 3.762844 10.745987 10.135737 30 C 10.483989 9.992001 4.273870 11.806148 11.364953 31 C 11.830758 11.211231 5.702409 13.138385 12.574326 32 H 2.737855 3.859113 4.307596 3.969873 4.826648 33 H 4.140044 4.492532 3.632656 5.471896 5.749117 34 H 2.893292 4.121991 4.799251 4.169380 5.116496 35 H 4.550598 3.846172 4.098474 5.568708 4.994151 36 H 3.347438 3.009947 5.347784 4.129439 3.849078 37 H 4.527759 4.636981 4.296849 5.489768 5.580047 38 H 4.022891 2.899623 4.939124 5.077611 4.220349 39 H 3.352806 1.084095 6.620283 3.867723 2.148173 40 H 2.152978 3.867071 8.657561 1.083442 3.411898 41 H 3.843479 2.165798 8.929873 3.401673 1.084156 42 H 3.715674 4.803216 7.103222 4.406081 5.371574 43 H 7.581589 8.340983 2.220599 8.923558 9.593704 44 H 5.798803 4.892123 7.953629 6.368397 5.533183 45 H 9.239612 9.540142 2.745859 10.611015 10.882762 46 H 7.393696 6.663155 2.671016 8.644908 8.016471 47 H 11.250680 11.179915 4.655730 12.619313 12.558665 48 H 9.812843 8.870177 4.630148 11.038689 10.193152 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078179 8.854901 0.000000 24 C 7.824621 2.538564 9.812299 0.000000 25 C 2.091044 7.662736 5.632866 7.947990 0.000000 26 C 8.829378 3.025448 11.106019 1.403794 9.023727 27 C 8.036936 3.778161 9.784891 1.403225 7.812286 28 C 9.876207 4.409442 12.213776 2.425971 9.857513 29 C 9.171740 4.960038 11.020405 2.426864 8.756808 30 C 10.036730 5.219097 12.180711 2.803780 9.740317 31 C 11.265938 6.624002 13.452541 4.232337 10.820576 32 H 4.950255 4.211221 4.844614 5.688424 6.038151 33 H 3.198083 3.824757 6.131997 4.665110 3.871316 34 H 2.646750 4.615213 5.107986 6.066505 4.137748 35 H 6.410843 4.871569 5.727236 4.901592 6.527969 36 H 6.153626 5.781596 4.315867 6.398560 6.582421 37 H 7.009735 4.634225 5.932766 5.355323 7.593267 38 H 3.677087 5.671026 5.124261 5.635901 3.138828 39 H 4.687609 7.285934 3.372894 7.435119 4.276384 40 H 5.058646 8.515415 2.162745 9.990329 6.336679 41 H 5.779234 9.439996 2.145544 9.850805 5.539161 42 H 1.081145 6.945190 5.176056 8.214243 3.150664 43 H 7.614911 1.080595 9.826309 2.948789 8.471255 44 H 3.136799 8.480327 6.223307 8.509501 1.081494 45 H 8.945791 2.727639 11.342263 2.165852 9.366089 46 H 7.472883 4.044678 8.889760 2.147375 7.148127 47 H 10.705008 5.068020 13.198550 3.408812 10.744997 48 H 9.528133 5.902219 11.180896 3.410001 8.893833 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718333 2.452913 2.452740 1.428558 32 H 6.810521 6.141344 8.078519 7.520929 8.394568 33 H 5.708459 5.023817 6.822093 6.258402 7.064897 34 H 7.066133 6.560781 8.294005 7.866648 8.653675 35 H 6.255866 4.668965 7.193450 5.858913 7.028320 36 H 7.707184 6.350273 8.764367 7.592819 8.719443 37 H 6.542124 5.514545 7.633467 6.769512 7.737424 38 H 6.934636 5.331872 7.797822 6.407262 7.572454 39 H 8.812571 7.055140 9.703358 8.132264 9.405401 40 H 11.149432 10.262834 12.389809 11.595013 12.599715 41 H 11.223664 9.517515 12.161540 10.599231 11.882326 42 H 9.151801 8.584029 10.278378 9.774521 10.567640 43 H 2.916965 4.325222 4.253996 5.325393 5.300530 44 H 9.582606 8.226171 10.304298 9.050320 10.063796 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872975 2.146667 3.397595 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384851 3.251645 0.000000 34 H 10.017001 2.606216 1.778850 0.000000 35 H 8.269219 3.059450 4.266827 4.749619 0.000000 36 H 9.998124 2.496745 4.716835 4.526853 1.776020 37 H 9.044955 2.473781 4.854943 4.877592 1.774119 38 H 8.742533 4.034329 2.601247 3.460970 3.493050 39 H 10.555997 4.319705 4.530220 4.581096 3.546423 40 H 13.958627 4.494197 6.149633 4.650789 6.437648 41 H 13.028852 5.806665 6.602040 6.115928 5.556283 42 H 11.842644 4.914947 3.580116 2.546624 6.846556 43 H 6.634818 5.143027 4.667059 5.398034 5.927133 44 H 11.047571 6.969086 4.766395 5.189974 7.122487 45 H 4.580813 6.844864 5.865846 7.050663 6.737491 46 H 4.596481 5.573976 4.588278 6.089841 3.781712 47 H 2.676233 8.956401 7.684963 9.113128 8.222553 48 H 2.676185 8.049023 6.780450 8.413870 6.059028 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990479 4.822313 0.000000 39 H 3.172072 4.712612 2.411789 0.000000 40 H 4.930467 6.132237 6.056360 4.951074 0.000000 41 H 4.521868 6.288924 4.768182 2.498499 4.300607 42 H 6.420128 7.187038 4.508408 5.357716 4.702278 43 H 6.815464 5.592506 6.667476 8.347227 9.355090 44 H 7.266487 8.339002 3.662843 4.660627 7.154879 45 H 8.032702 6.783859 7.431866 9.306689 11.177766 46 H 5.499914 4.866845 4.470458 6.054675 9.518190 47 H 9.758754 8.563465 8.810095 10.753454 13.285553 48 H 7.825611 7.159729 6.524812 8.119468 11.945120 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.485522 7.610380 0.000000 44 H 5.806682 4.167879 9.291114 0.000000 45 H 11.654232 9.146108 2.249346 10.006649 0.000000 46 H 8.509547 8.080316 4.798977 7.538873 4.298494 47 H 13.206989 11.060152 4.700281 11.197265 2.451451 48 H 10.551839 10.217407 6.348167 9.072777 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741429 0.0622861 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2517127017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1618 729. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3528 232. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000395 -0.000003134 -0.000002126 2 9 0.000000330 -0.000002289 -0.000000803 3 9 -0.000000134 0.000001434 -0.000000214 4 8 -0.000000121 0.000001463 0.000000552 5 7 -0.000000012 -0.000001028 0.000003023 6 7 0.000000164 -0.000000191 -0.000001365 7 7 -0.000000081 0.000000371 0.000003547 8 7 0.000000039 -0.000001205 0.000005253 9 7 -0.000000229 0.000002433 -0.000000029 10 6 0.000000006 0.000000046 0.000000079 11 6 0.000000074 -0.000000360 -0.000001677 12 6 0.000000114 -0.000001390 0.000001329 13 6 -0.000000044 0.000000443 -0.000000021 14 6 -0.000000021 0.000001061 -0.000002876 15 6 0.000000204 -0.000001109 -0.000001556 16 6 0.000000021 -0.000000823 -0.000000319 17 6 -0.000000276 0.000001990 0.000000283 18 6 0.000000099 -0.000001192 -0.000001499 19 6 0.000000131 -0.000000454 -0.000000485 20 6 -0.000000334 0.000002339 0.000000281 21 6 -0.000000036 -0.000001741 0.000003857 22 6 0.000000436 -0.000002855 -0.000001835 23 6 -0.000000130 0.000001139 -0.000000219 24 6 0.000000110 -0.000000445 -0.000001154 25 6 -0.000000319 0.000000276 0.000005250 26 6 0.000000264 -0.000001364 -0.000001237 27 6 -0.000000094 0.000001235 -0.000000824 28 6 0.000000127 -0.000000630 -0.000000995 29 6 -0.000000180 0.000001956 -0.000000392 30 6 -0.000000035 0.000001071 -0.000000616 31 6 -0.000000411 0.000001735 -0.000000153 32 1 0.000000217 -0.000001330 -0.000002131 33 1 0.000000136 -0.000001490 0.000001427 34 1 0.000000251 -0.000002504 0.000000892 35 1 -0.000000156 0.000002078 -0.000002435 36 1 -0.000000085 0.000001584 -0.000002910 37 1 0.000000051 0.000000734 -0.000004090 38 1 -0.000000266 0.000001586 0.000001796 39 1 -0.000000364 0.000002935 0.000000643 40 1 0.000000192 -0.000001433 -0.000000841 41 1 -0.000000440 0.000003578 0.000000520 42 1 0.000000258 -0.000003017 0.000003419 43 1 0.000000512 -0.000003827 -0.000002016 44 1 -0.000000342 0.000001154 0.000006067 45 1 0.000000387 -0.000002651 -0.000001600 46 1 -0.000000203 0.000001917 -0.000000632 47 1 0.000000188 -0.000001353 -0.000001057 48 1 -0.000000396 0.000003255 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 RMS 0.000001643 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 0.000000031 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 62 DE= -4.55D-13 DEPred=-2.60D-12 R= 1.75D-01 Trust test= 1.75D-01 RLast= 4.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00045 0.00201 0.00327 0.00369 0.00511 Eigenvalues --- 0.00530 0.00986 0.01267 0.01367 0.01484 Eigenvalues --- 0.01788 0.01808 0.01854 0.01971 0.02061 Eigenvalues --- 0.02114 0.02131 0.02148 0.02161 0.02170 Eigenvalues --- 0.02177 0.02189 0.02200 0.02216 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02283 0.02359 Eigenvalues --- 0.02456 0.02505 0.02921 0.03779 0.04095 Eigenvalues --- 0.04743 0.04899 0.05138 0.05525 0.05589 Eigenvalues --- 0.05632 0.05714 0.05926 0.05976 0.06595 Eigenvalues --- 0.06788 0.07927 0.08911 0.09275 0.12390 Eigenvalues --- 0.13663 0.15015 0.15036 0.15908 0.15939 Eigenvalues --- 0.15992 0.16000 0.16006 0.16006 0.16008 Eigenvalues --- 0.16055 0.16106 0.16256 0.16471 0.17166 Eigenvalues --- 0.17817 0.18469 0.19640 0.20706 0.21842 Eigenvalues --- 0.22457 0.22553 0.23044 0.23465 0.23912 Eigenvalues --- 0.23984 0.24286 0.24608 0.24693 0.24970 Eigenvalues --- 0.25066 0.25697 0.25871 0.26250 0.26716 Eigenvalues --- 0.27431 0.28440 0.29263 0.30393 0.31697 Eigenvalues --- 0.32031 0.32876 0.33546 0.34353 0.34440 Eigenvalues --- 0.34510 0.34547 0.34607 0.34832 0.35176 Eigenvalues --- 0.35380 0.35398 0.35466 0.35477 0.35513 Eigenvalues --- 0.35558 0.35617 0.35861 0.35965 0.36356 Eigenvalues --- 0.38283 0.40839 0.41142 0.41755 0.42207 Eigenvalues --- 0.42842 0.43301 0.44621 0.45407 0.45690 Eigenvalues --- 0.46377 0.47015 0.47136 0.47537 0.47617 Eigenvalues --- 0.47730 0.48454 0.49937 0.51432 0.51981 Eigenvalues --- 0.53248 0.54401 0.55399 0.56598 0.61047 Eigenvalues --- 0.63076 0.65304 1.25466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.38975383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.50871465D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 -0.00000 -0.00000 1.85445 A18 1.92018 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 0.00000 0.00000 0.00000 0.00000 1.90527 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 -0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 -0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72555 -0.00000 0.00000 -0.00001 -0.00001 -0.72556 D7 1.39688 -0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00001 0.00001 -0.98121 D11 1.10597 0.00000 0.00000 0.00001 0.00001 1.10597 D12 -3.11946 0.00000 0.00000 0.00001 0.00001 -3.11945 D13 2.12777 0.00000 0.00000 0.00001 0.00001 2.12778 D14 -2.06823 0.00000 0.00000 0.00001 0.00001 -2.06822 D15 -0.01047 0.00000 0.00000 0.00001 0.00001 -0.01046 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12058 -0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00001 0.00001 -0.92453 D31 1.24659 0.00000 0.00000 0.00001 0.00001 1.24660 D32 -2.98885 0.00000 0.00000 0.00001 0.00001 -2.98884 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82351 0.00000 0.00000 0.00001 0.00001 -0.82350 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22424 D36 1.17166 0.00000 0.00000 0.00001 0.00001 1.17168 D37 -2.94039 0.00000 0.00000 0.00001 0.00001 -2.94038 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89264 D39 1.15748 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09942 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01310 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00001 0.00001 2.15724 D54 1.12785 0.00000 0.00000 0.00001 0.00001 1.12786 D55 -0.97541 0.00000 0.00000 0.00001 0.00001 -0.97541 D56 -3.06325 0.00000 0.00000 0.00001 0.00001 -3.06324 D57 -1.07253 -0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10739 -0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92717 0.00000 0.00000 0.00003 0.00003 1.92720 D64 -1.24576 0.00000 0.00000 0.00003 0.00003 -1.24573 D65 -2.17268 0.00000 0.00000 0.00003 0.00003 -2.17265 D66 0.93758 0.00000 0.00000 0.00003 0.00003 0.93761 D67 -0.11053 0.00000 0.00000 0.00003 0.00003 -0.11050 D68 2.99972 0.00000 0.00000 0.00003 0.00003 2.99975 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 -0.00000 0.00000 -0.00001 -0.00001 -3.14054 D88 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12054 -0.00000 0.00000 0.00003 0.00003 -3.12051 D90 0.02137 0.00000 0.00000 0.00003 0.00003 0.02140 D91 0.01993 0.00000 0.00000 0.00003 0.00003 0.01997 D92 -3.12134 0.00000 0.00000 0.00004 0.00004 -3.12131 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 0.00199 0.00000 0.00000 0.00001 0.00001 0.00199 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D107 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-8.530360D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751640 -1.713823 2.562418 2 9 0 -3.569241 -1.143940 1.731361 3 9 0 -7.010183 -1.112379 -1.438968 4 8 0 -0.873668 0.291249 -1.258034 5 7 0 -2.131445 2.040655 0.731673 6 7 0 1.550466 -1.017452 0.229472 7 7 0 -1.824181 2.743494 -0.380991 8 7 0 -3.485703 3.761334 0.752625 9 7 0 8.661919 0.927609 -1.670985 10 6 0 -1.561454 -0.209448 -0.138611 11 6 0 -0.886590 -1.561883 0.255931 12 6 0 -1.438684 0.801548 1.026219 13 6 0 -3.038262 -0.457417 -0.476342 14 6 0 -0.805200 -2.513058 -0.941183 15 6 0 0.478579 -1.382912 0.865902 16 6 0 -3.968996 -0.908050 0.461441 17 6 0 -3.519373 -0.241680 -1.770110 18 6 0 2.652340 -0.968171 1.054878 19 6 0 -5.304113 -1.135591 0.170130 20 6 0 -4.850942 -0.455919 -2.113834 21 6 0 -3.122928 2.659243 1.391441 22 6 0 2.404347 -1.315447 2.360715 23 6 0 -5.722307 -0.899853 -1.131272 24 6 0 3.949159 -0.565488 0.491109 25 6 0 -2.666621 3.762959 -0.324968 26 6 0 5.113453 -0.519709 1.274028 27 6 0 4.034976 -0.215389 -0.865028 28 6 0 6.325586 -0.136987 0.724161 29 6 0 5.242157 0.168949 -1.426814 30 6 0 6.397462 0.210562 -0.633497 31 6 0 7.645504 0.605753 -1.205330 32 1 0 -1.526750 -2.011923 1.020655 33 1 0 -0.380777 1.026745 1.183393 34 1 0 -1.859943 0.400836 1.947994 35 1 0 -0.152252 -2.099683 -1.711248 36 1 0 -1.796767 -2.677403 -1.370574 37 1 0 -0.403633 -3.479073 -0.624236 38 1 0 -1.072802 1.246440 -1.314472 39 1 0 -2.815699 0.097115 -2.521990 40 1 0 -5.988983 -1.483987 0.933949 41 1 0 -5.210766 -0.284944 -3.122144 42 1 0 -3.536251 2.282176 2.316568 43 1 0 3.087455 -1.360563 3.196785 44 1 0 -2.681016 4.529524 -1.087725 45 1 0 5.079873 -0.785988 2.325171 46 1 0 3.137063 -0.249109 -1.471446 47 1 0 7.218667 -0.105767 1.339030 48 1 0 5.296481 0.437658 -2.476471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436827 0.000000 3 F 8.753213 4.678896 0.000000 4 O 4.610618 4.273448 6.297597 0.000000 5 N 5.075423 3.634320 6.201241 2.932808 0.000000 6 N 2.562361 5.336953 8.722238 3.130783 4.812556 7 N 5.930109 4.755986 6.548411 2.772397 1.351449 8 N 7.155961 5.002661 6.401415 4.786122 2.189792 9 N 9.352613 12.863457 15.806017 9.565715 11.113431 10 C 3.861232 2.898496 5.674052 1.406007 2.478961 11 C 2.833155 3.090013 6.369704 2.392980 3.841130 12 C 3.672128 2.970087 6.386068 2.407791 1.449849 13 C 5.017567 2.372172 4.139056 2.420126 2.919244 14 C 3.916344 4.081286 6.380557 2.822981 5.029283 15 C 1.749923 4.146199 7.840101 3.023655 4.307094 16 C 5.229511 1.352089 3.591953 3.738444 3.484893 17 C 6.259358 3.616193 3.612967 2.746996 3.659824 18 C 2.537978 6.260718 9.980202 4.400959 5.660574 19 C 6.536785 2.333944 2.345295 4.868713 4.524345 20 C 7.405308 4.111162 2.355570 4.136346 4.661057 21 C 5.958790 3.844339 6.111227 4.205506 1.342007 22 C 1.711966 6.009097 10.154418 5.140253 5.872871 23 C 7.497859 3.590256 1.341071 4.994406 5.001144 24 C 3.979086 7.641935 11.141431 5.201265 6.619940 25 C 7.072245 5.396375 6.623930 4.017221 2.090271 26 C 4.702262 8.717109 12.437611 6.550925 7.703127 27 C 4.977247 8.088730 11.096375 4.950345 6.757510 28 C 6.077374 9.996800 13.545231 7.479422 8.732902 29 C 6.294724 9.451903 12.319164 6.119376 7.907740 30 C 6.767011 10.332589 13.496811 7.298349 8.829224 31 C 8.191564 11.724166 14.757904 8.525138 10.069740 32 H 2.767122 2.330293 6.076756 3.305077 4.107622 33 H 3.270289 3.895952 7.443229 2.597010 2.072898 34 H 3.416089 2.314079 6.347150 3.356093 2.059650 35 H 4.385217 4.943764 6.933983 2.538189 5.198795 36 H 4.784485 3.887823 5.443684 3.110896 5.176054 37 H 3.821718 4.585057 7.064810 3.852007 5.940641 38 H 5.207882 4.606867 6.389994 0.977358 2.436845 39 H 6.469669 4.494333 4.497723 2.325244 3.851218 40 H 6.938353 2.570340 2.609920 5.841464 5.229208 41 H 8.360995 5.195092 2.599160 4.755768 5.453672 42 H 5.866384 3.475893 6.139647 4.881691 2.131596 43 H 2.446067 6.819531 11.113690 6.185822 6.699402 44 H 8.005378 6.397217 7.120122 4.610693 3.131566 45 H 4.432918 8.676861 12.666678 7.031675 7.907734 46 H 4.909959 7.485533 10.183954 4.052592 6.152555 47 H 6.775320 10.844846 14.532403 8.508129 9.612524 48 H 7.118627 9.940237 12.447209 6.291007 8.248386 6 7 8 9 10 6 N 0.000000 7 N 5.089756 0.000000 8 N 6.962290 2.254271 0.000000 9 N 7.613656 10.720066 12.707030 0.000000 10 C 3.236109 2.974498 4.501571 10.399924 0.000000 11 C 2.497269 4.452079 5.944639 10.054084 1.562109 12 C 3.588675 2.428991 3.609082 10.455285 1.547260 13 C 4.676349 3.424750 4.416834 11.842285 1.535094 14 C 3.025960 5.383630 7.030084 10.099364 2.553951 15 C 1.299056 4.887194 6.495508 8.873633 2.558867 16 C 5.525418 4.317834 4.703350 12.940513 2.577666 17 C 5.504854 3.703321 4.731748 12.237685 2.548779 18 C 1.377625 5.989776 7.754686 6.865810 4.444788 19 C 6.855855 5.240321 5.256024 14.237154 3.867889 20 C 6.839915 4.732892 5.278795 13.590720 3.844865 21 C 6.058785 2.198945 1.324499 12.298765 3.606750 22 C 2.315191 6.470888 7.940551 7.774517 4.816372 23 C 7.399911 5.388162 5.502556 14.509888 4.332982 24 C 2.454883 6.711287 8.606216 5.395748 5.557892 25 C 6.398715 1.323689 1.353553 11.755287 4.127486 26 C 3.746161 7.843363 9.620015 4.833160 6.829802 27 C 2.830905 6.581717 8.659777 4.833696 5.643380 28 C 4.880749 8.714197 10.557420 3.511202 7.934421 29 C 4.216564 7.593099 9.686626 3.511404 6.934823 30 C 5.074061 8.606678 10.592746 2.591969 7.985341 31 C 6.468611 9.742915 11.734354 1.163411 9.304328 32 H 3.329295 4.966594 6.102444 10.940510 2.143366 33 H 2.969580 2.734582 4.159820 9.483019 2.160987 34 H 4.073788 3.303558 3.919815 11.139303 2.194416 35 H 2.799441 5.293514 7.178724 9.319642 2.834083 36 H 4.064426 5.510549 6.986975 11.066638 2.768377 37 H 3.256824 6.387288 7.988641 10.134040 3.502403 38 H 3.793483 1.917584 4.052120 9.746464 1.934177 39 H 5.279792 3.545463 4.959688 11.539049 2.710647 40 H 7.586649 6.078342 5.814867 15.074827 4.730523 41 H 7.581831 5.306064 5.861914 14.000984 4.714303 42 H 6.412348 3.228129 2.153225 12.904680 4.016953 43 H 3.359316 7.332662 8.684133 7.746325 5.836291 44 H 7.099958 2.103223 2.150471 11.915375 4.961058 45 H 4.111233 8.212583 9.824466 5.633536 7.107028 46 H 2.449646 5.895651 8.055506 5.652301 4.884065 47 H 5.847289 9.635863 11.396573 3.494429 8.904195 48 H 4.844801 7.772499 9.929785 3.495001 7.274311 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527006 2.530085 0.000000 14 C 1.531157 3.906224 3.070554 0.000000 15 C 1.505916 2.910922 3.876381 2.488147 0.000000 16 C 3.157682 3.105507 1.395984 3.814840 4.491103 17 C 3.574818 3.638275 1.397084 3.634971 4.922864 18 C 3.676253 4.457489 5.915104 4.280832 2.221027 19 C 4.438874 4.407600 2.451923 4.834527 5.829648 20 C 4.749213 4.804649 2.442783 4.687746 6.175916 21 C 4.910040 2.533988 3.634467 6.129086 5.439307 22 C 3.914219 4.586005 6.197346 4.757940 2.438770 23 C 5.074128 5.089101 2.797995 5.178465 6.532460 24 C 4.942932 5.584263 7.054906 5.333706 3.585189 25 C 5.644457 3.479006 4.239411 6.575181 6.147393 26 C 6.174396 6.688620 8.337754 6.626542 4.732203 27 C 5.224118 5.879790 7.088043 5.358394 4.123977 28 C 7.366482 7.826621 9.445927 7.698519 5.979960 29 C 6.587029 7.145012 8.358294 6.633214 5.509673 30 C 7.549176 8.031756 9.460644 7.706564 6.310351 31 C 8.923595 9.356315 10.761255 9.011723 7.720726 32 H 1.094140 2.814854 2.634797 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150200 2.577933 34 H 2.768169 1.089816 2.828859 4.236816 3.133905 35 H 2.167550 4.191154 3.542751 1.090972 2.748347 36 H 2.172171 4.239804 2.696164 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718952 38 H 3.222967 2.410526 2.732878 3.787451 3.751574 39 H 3.767039 3.870682 2.131130 3.654321 4.951824 40 H 5.147834 5.092877 3.427757 5.607737 6.468710 41 H 5.633867 5.711215 3.427796 5.397231 7.034109 42 H 5.103304 2.873507 3.943819 6.408264 5.626380 43 H 4.947948 5.465531 7.199441 5.796877 3.498535 44 H 6.490810 4.462057 5.036963 7.289591 6.982593 45 H 6.362582 6.833677 8.594216 6.948807 4.863917 46 H 4.571323 5.317864 6.258456 4.576908 3.717021 47 H 8.305936 8.710385 10.422276 8.681985 6.876317 48 H 7.049436 7.600244 8.617982 6.949413 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648148 6.826301 0.000000 19 C 1.385343 2.783685 8.007244 0.000000 20 C 2.759401 1.391805 8.161028 2.425656 0.000000 21 C 3.782368 4.309051 6.828260 4.544220 4.997721 22 C 6.662785 7.301174 1.373794 8.015695 8.567356 23 C 2.368734 2.386257 8.655555 1.387120 1.386284 24 C 7.925617 7.810053 1.470282 9.276373 9.178208 25 C 4.912529 4.341976 7.251132 5.585452 5.076439 26 C 9.126992 9.158044 2.511220 10.493979 10.524773 27 C 8.142657 7.608419 2.482822 9.441234 8.976464 28 C 10.326760 10.156553 3.780606 11.685636 11.535628 29 C 9.464183 8.777862 3.762843 10.745970 10.135733 30 C 10.483970 9.991998 4.273869 11.806135 11.364954 31 C 11.830736 11.211226 5.702408 13.138370 12.574326 32 H 2.737849 3.859102 4.307596 3.969864 4.826636 33 H 4.140043 4.492534 3.632631 5.471895 5.749119 34 H 2.893290 4.121994 4.799222 4.169379 5.116498 35 H 4.550615 3.846185 4.098477 5.568728 4.994169 36 H 3.347457 3.009942 5.347789 4.129459 3.849080 37 H 4.527765 4.636979 4.296862 5.489775 5.580046 38 H 4.022888 2.899623 4.939131 5.077608 4.220348 39 H 3.352806 1.084095 6.620293 3.867723 2.148174 40 H 2.152979 3.867071 8.657549 1.083442 3.411898 41 H 3.843479 2.165798 8.929880 3.401673 1.084156 42 H 3.715684 4.803235 7.103188 4.406094 5.371595 43 H 7.581581 8.340990 2.220599 8.923546 9.593706 44 H 5.798795 4.892124 7.953622 6.368388 5.533183 45 H 9.239611 9.540159 2.745861 10.611013 10.882775 46 H 7.393668 6.663137 2.671015 8.644888 8.016462 47 H 11.250672 11.179925 4.655730 12.619306 12.558676 48 H 9.812814 8.870159 4.630147 11.038669 10.193143 21 22 23 24 25 21 C 0.000000 22 C 6.876658 0.000000 23 C 5.078190 8.854896 0.000000 24 C 7.824571 2.538565 9.812297 0.000000 25 C 2.091044 7.662755 5.632865 7.947954 0.000000 26 C 8.829354 3.025450 11.106020 1.403795 9.023723 27 C 8.036837 3.778161 9.784883 1.403226 7.812190 28 C 9.876163 4.409444 12.213776 2.425971 9.857486 29 C 9.171628 4.960038 11.020397 2.426864 8.756696 30 C 10.036645 5.219097 12.180706 2.803779 9.740242 31 C 11.265841 6.624003 13.452535 4.232337 10.820485 32 H 4.950258 4.211219 4.844603 5.688425 6.038150 33 H 3.198081 3.824770 6.131997 4.665063 3.871318 34 H 2.646750 4.615206 5.107987 6.066462 4.137748 35 H 6.410848 4.871561 5.727257 4.901602 6.527970 36 H 6.153635 5.781591 4.315879 6.398571 6.582416 37 H 7.009739 4.634216 5.932769 5.355350 7.593266 38 H 3.677091 5.671052 5.124259 5.635894 3.138829 39 H 4.687625 7.285947 3.372894 7.435127 4.276394 40 H 5.058648 8.515401 2.162745 9.990316 6.336671 41 H 5.779252 9.440001 2.145544 9.850814 5.539169 42 H 1.081145 6.945181 5.176075 8.214186 3.150664 43 H 7.614918 1.080595 9.826303 2.948789 8.471282 44 H 3.136798 8.480351 6.223302 8.509471 1.081494 45 H 8.945804 2.727642 11.342268 2.165853 9.366126 46 H 7.472759 4.044676 8.889749 2.147374 7.147996 47 H 10.704981 5.068022 13.198552 3.408812 10.744991 48 H 9.527992 5.902218 11.180885 3.410001 8.893682 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789009 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141346 8.078520 7.520931 8.394570 33 H 5.708442 5.023724 6.822058 6.258305 7.064826 34 H 7.066108 6.560708 8.293968 7.866570 8.653614 35 H 6.255865 4.668997 7.193455 5.858946 7.028338 36 H 7.707185 6.350300 8.764374 7.592847 8.719462 37 H 6.542132 5.514604 7.633486 6.769575 7.737467 38 H 6.934650 5.331823 7.797824 6.407208 7.572425 39 H 8.812587 7.055135 9.703371 8.132257 9.405404 40 H 11.149421 10.262817 12.389796 11.594995 12.599699 41 H 11.223678 9.517518 12.161554 10.599234 11.882334 42 H 9.151766 8.583930 10.278324 9.774409 10.567550 43 H 2.916967 4.325222 4.253998 5.325393 5.300531 44 H 9.582609 8.226077 10.304278 9.050208 10.063723 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384773 3.251651 0.000000 34 H 10.016934 2.606220 1.778850 0.000000 35 H 8.269241 3.059450 4.266816 4.749616 0.000000 36 H 9.998144 2.496747 4.716830 4.526858 1.776020 37 H 9.045003 2.473780 4.854939 4.877591 1.774120 38 H 8.742497 4.034329 2.601249 3.460972 3.493048 39 H 10.555997 4.319694 4.530223 4.581100 3.546431 40 H 13.958609 4.494191 6.149631 4.650787 6.437668 41 H 13.028860 5.806652 6.602043 6.115931 5.556300 42 H 11.842542 4.914953 3.580112 2.546624 6.846564 43 H 6.634819 5.143025 4.667079 5.398032 5.927123 44 H 11.047481 6.969083 4.766397 5.189973 7.122487 45 H 4.580812 6.844863 5.865864 7.050664 6.737478 46 H 4.596481 5.573979 4.588156 6.089751 3.781763 47 H 2.676232 8.956401 7.684944 9.113102 8.222551 48 H 2.676185 8.049026 6.780331 8.413777 6.059073 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990466 4.822311 0.000000 39 H 3.172055 4.712606 2.411791 0.000000 40 H 4.930492 6.132246 6.056357 4.951074 0.000000 41 H 4.521864 6.288921 4.768182 2.498500 4.300606 42 H 6.420144 7.187044 4.508412 5.357735 4.702288 43 H 6.815457 5.592493 6.667507 8.347242 9.355073 44 H 7.266478 8.339000 3.662842 4.660634 7.154868 45 H 8.032693 6.783845 7.431903 9.306713 11.177758 46 H 5.499952 4.866926 4.470378 6.054659 9.518171 47 H 9.758756 8.563473 8.810108 10.753471 13.285541 48 H 7.825649 7.159808 6.524733 8.119452 11.945099 41 42 43 44 45 41 H 0.000000 42 H 6.242891 0.000000 43 H 10.485528 7.610375 0.000000 44 H 5.806686 4.167878 9.291148 0.000000 45 H 11.654250 9.146108 2.249350 10.006695 0.000000 46 H 8.509545 8.080196 4.798976 7.538742 4.298494 47 H 13.207005 11.060113 4.700284 11.197267 2.451451 48 H 10.551838 10.217270 6.348167 9.072621 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741424 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2526729772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2526 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2967 278. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000562 -0.000003187 -0.000002038 2 9 0.000000269 -0.000002355 -0.000000662 3 9 -0.000000190 0.000001437 -0.000000258 4 8 -0.000000314 0.000001516 0.000000684 5 7 -0.000000061 -0.000001003 0.000002885 6 7 -0.000000110 -0.000000336 -0.000001350 7 7 -0.000000253 0.000000375 0.000003983 8 7 -0.000000156 -0.000001049 0.000005308 9 7 -0.000000340 0.000002388 0.000000018 10 6 -0.000000050 0.000000131 0.000000100 11 6 0.000000165 -0.000000408 -0.000001680 12 6 0.000000136 -0.000001341 0.000001258 13 6 -0.000000050 0.000000397 0.000000062 14 6 -0.000000035 0.000001173 -0.000002818 15 6 0.000000170 -0.000000959 -0.000001863 16 6 0.000000231 -0.000000656 -0.000000678 17 6 -0.000000212 0.000001997 0.000000400 18 6 0.000000374 -0.000001227 -0.000001383 19 6 -0.000000053 -0.000000490 -0.000000584 20 6 -0.000000207 0.000002386 0.000000229 21 6 0.000000245 -0.000002010 0.000003797 22 6 0.000000326 -0.000002745 -0.000001861 23 6 -0.000000124 0.000001051 0.000000001 24 6 0.000000059 -0.000000472 -0.000001167 25 6 -0.000000092 0.000000245 0.000004906 26 6 0.000000134 -0.000001352 -0.000001303 27 6 -0.000000146 0.000001189 -0.000000605 28 6 0.000000088 -0.000000593 -0.000001060 29 6 -0.000000172 0.000001960 -0.000000449 30 6 -0.000000116 0.000001015 -0.000000509 31 6 -0.000000072 0.000001825 -0.000000318 32 1 0.000000267 -0.000001385 -0.000002127 33 1 0.000000121 -0.000001501 0.000001440 34 1 0.000000285 -0.000002484 0.000000848 35 1 -0.000000165 0.000002052 -0.000002442 36 1 -0.000000077 0.000001569 -0.000002916 37 1 0.000000082 0.000000701 -0.000004116 38 1 -0.000000223 0.000001475 0.000001816 39 1 -0.000000382 0.000002973 0.000000643 40 1 0.000000224 -0.000001439 -0.000000831 41 1 -0.000000448 0.000003581 0.000000526 42 1 0.000000217 -0.000003036 0.000003425 43 1 0.000000552 -0.000003797 -0.000001977 44 1 -0.000000386 0.000001253 0.000006070 45 1 0.000000335 -0.000002667 -0.000001555 46 1 -0.000000220 0.000001917 -0.000000674 47 1 0.000000189 -0.000001346 -0.000001068 48 1 -0.000000374 0.000003234 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 RMS 0.000001643 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 0.000000047 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 19 20 21 22 23 24 25 26 27 28 29 63 DE= 3.09D-11 DEPred=-8.53D-12 R=-3.63D+00 Trust test=-3.63D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00038 0.00197 0.00330 0.00369 0.00512 Eigenvalues --- 0.00534 0.00986 0.01270 0.01367 0.01485 Eigenvalues --- 0.01787 0.01815 0.01854 0.01972 0.02060 Eigenvalues --- 0.02114 0.02130 0.02148 0.02162 0.02170 Eigenvalues --- 0.02177 0.02189 0.02199 0.02217 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02283 0.02357 Eigenvalues --- 0.02456 0.02505 0.02923 0.03785 0.04171 Eigenvalues --- 0.04746 0.04906 0.05147 0.05528 0.05590 Eigenvalues --- 0.05635 0.05717 0.05929 0.05990 0.06601 Eigenvalues --- 0.06791 0.07931 0.08912 0.09276 0.12402 Eigenvalues --- 0.13668 0.15008 0.15039 0.15908 0.15938 Eigenvalues --- 0.15992 0.16000 0.16006 0.16006 0.16009 Eigenvalues --- 0.16056 0.16105 0.16256 0.16467 0.17166 Eigenvalues --- 0.17827 0.18485 0.19654 0.20699 0.21837 Eigenvalues --- 0.22456 0.22557 0.23071 0.23477 0.23921 Eigenvalues --- 0.23977 0.24288 0.24608 0.24702 0.24971 Eigenvalues --- 0.25067 0.25706 0.25871 0.26255 0.26743 Eigenvalues --- 0.27443 0.28449 0.29263 0.30370 0.31697 Eigenvalues --- 0.32027 0.32863 0.33557 0.34363 0.34441 Eigenvalues --- 0.34512 0.34550 0.34613 0.34833 0.35176 Eigenvalues --- 0.35380 0.35398 0.35465 0.35478 0.35514 Eigenvalues --- 0.35560 0.35617 0.35862 0.35966 0.36365 Eigenvalues --- 0.38270 0.40845 0.41177 0.41752 0.42206 Eigenvalues --- 0.42839 0.43307 0.44610 0.45405 0.45685 Eigenvalues --- 0.46375 0.47014 0.47125 0.47536 0.47619 Eigenvalues --- 0.47728 0.48458 0.49913 0.51426 0.51996 Eigenvalues --- 0.53248 0.54437 0.55395 0.56603 0.61054 Eigenvalues --- 0.63053 0.65338 1.25451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.69517645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23521 0.76479 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 -0.00000 0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 -0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 0.00000 2.06763 R22 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 -0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04852 0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 -0.00000 0.00000 2.69958 A1 1.56321 0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 -0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 0.00000 -0.00000 1.92571 A15 1.94263 0.00000 -0.00000 0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 -0.00000 1.97257 A17 1.85445 -0.00000 0.00000 -0.00000 0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92019 A19 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 -0.00000 1.89190 A23 1.87693 0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 -0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90527 -0.00000 -0.00000 0.00000 -0.00000 1.90527 A27 2.14809 0.00000 0.00000 -0.00000 0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 0.00000 -0.00000 2.09188 A45 1.99993 0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 0.00000 0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 0.00000 -0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 0.00000 -0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 -0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 0.00000 2.09624 A84 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80482 0.00000 0.00000 -0.00000 0.00000 -2.80482 D6 -0.72556 0.00000 0.00000 -0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 -0.00000 0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00001 0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00001 0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00001 0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00001 0.00000 -0.00000 2.12778 D14 -2.06822 -0.00000 -0.00001 0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00001 0.00000 -0.00000 -0.01046 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 -0.00000 -0.00000 0.00000 0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00001 0.00000 -0.00000 -0.92453 D31 1.24660 -0.00000 -0.00001 0.00000 -0.00000 1.24660 D32 -2.98884 -0.00000 -0.00001 0.00000 -0.00000 -2.98885 D33 -2.99463 -0.00000 -0.00001 0.00000 -0.00000 -2.99463 D34 -0.82350 -0.00000 -0.00001 0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00001 0.00000 -0.00000 1.22424 D36 1.17168 -0.00000 -0.00001 0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 -0.00001 0.00000 -0.00000 -2.94038 D38 -0.89264 -0.00000 -0.00001 0.00000 -0.00000 -0.89264 D39 1.15748 -0.00000 -0.00000 0.00000 0.00000 1.15748 D40 -0.92715 -0.00000 -0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 0.00000 -0.00000 0.00000 0.00000 1.13004 D48 -3.09942 -0.00000 -0.00000 0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 0.00000 -0.00000 1.12354 D51 -2.01309 -0.00000 -0.00000 0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 -0.00000 0.00000 -0.00000 -0.98932 D53 2.15724 -0.00000 -0.00000 0.00000 -0.00000 2.15723 D54 1.12786 -0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 -0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06324 -0.00000 -0.00000 0.00000 -0.00000 -3.06324 D57 -1.07252 0.00000 -0.00000 0.00000 -0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 -0.00000 0.00000 -0.00000 -1.02573 D63 1.92720 -0.00000 -0.00002 0.00001 -0.00001 1.92719 D64 -1.24573 -0.00000 -0.00002 0.00001 -0.00001 -1.24574 D65 -2.17265 -0.00000 -0.00002 0.00001 -0.00002 -2.17266 D66 0.93761 -0.00000 -0.00002 0.00001 -0.00001 0.93759 D67 -0.11050 -0.00000 -0.00002 0.00001 -0.00001 -0.11052 D68 2.99975 -0.00000 -0.00002 0.00001 -0.00001 2.99974 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 0.00000 0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 0.00000 0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13867 0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12051 -0.00000 -0.00002 -0.00001 -0.00003 -3.12054 D90 0.02140 -0.00000 -0.00002 -0.00001 -0.00003 0.02137 D91 0.01997 -0.00000 -0.00003 -0.00001 -0.00003 0.01993 D92 -3.12131 -0.00000 -0.00003 -0.00001 -0.00004 -3.12134 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 -0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00063 0.00000 0.00000 -0.00000 0.00000 0.00064 D107 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13989 D112 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.727822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751641 -1.713800 2.562419 2 9 0 -3.569245 -1.143958 1.731351 3 9 0 -7.010177 -1.112384 -1.438989 4 8 0 -0.873668 0.291267 -1.258022 5 7 0 -2.131461 2.040654 0.731692 6 7 0 1.550470 -1.017448 0.229468 7 7 0 -1.824194 2.743502 -0.380964 8 7 0 -3.485728 3.761325 0.752650 9 7 0 8.661934 0.927563 -1.671000 10 6 0 -1.561456 -0.209441 -0.138605 11 6 0 -0.886587 -1.561876 0.255929 12 6 0 -1.438695 0.801548 1.026232 13 6 0 -3.038262 -0.457414 -0.476343 14 6 0 -0.805194 -2.513044 -0.941190 15 6 0 0.478582 -1.382902 0.865900 16 6 0 -3.968996 -0.908059 0.461432 17 6 0 -3.519369 -0.241667 -1.770111 18 6 0 2.652343 -0.968161 1.054876 19 6 0 -5.304112 -1.135603 0.170115 20 6 0 -4.850936 -0.455908 -2.113841 21 6 0 -3.122950 2.659231 1.391460 22 6 0 2.404348 -1.315425 2.360715 23 6 0 -5.722302 -0.899856 -1.131286 24 6 0 3.949164 -0.565486 0.491104 25 6 0 -2.666639 3.762963 -0.324938 26 6 0 5.113449 -0.519665 1.274034 27 6 0 4.034991 -0.215440 -0.865046 28 6 0 6.325585 -0.136955 0.724165 29 6 0 5.242175 0.168886 -1.426834 30 6 0 6.397472 0.210540 -0.633506 31 6 0 7.645517 0.605717 -1.205343 32 1 0 -1.526745 -2.011922 1.020650 33 1 0 -0.380790 1.026748 1.183412 34 1 0 -1.859954 0.400827 1.948003 35 1 0 -0.152250 -2.099662 -1.711254 36 1 0 -1.796760 -2.677392 -1.370580 37 1 0 -0.403622 -3.479058 -0.624249 38 1 0 -1.072806 1.246458 -1.314454 39 1 0 -2.815694 0.097138 -2.521986 40 1 0 -5.988983 -1.484009 0.933929 41 1 0 -5.210758 -0.284926 -3.122151 42 1 0 -3.536276 2.282154 2.316581 43 1 0 3.087456 -1.360538 3.196785 44 1 0 -2.681035 4.529534 -1.087689 45 1 0 5.079859 -0.785900 2.325188 46 1 0 3.137086 -0.249190 -1.471472 47 1 0 7.218658 -0.105702 1.339042 48 1 0 5.296508 0.437554 -2.476501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436829 0.000000 3 F 8.753216 4.678896 0.000000 4 O 4.610607 4.273448 6.297597 0.000000 5 N 5.075408 3.634322 6.201240 2.932807 0.000000 6 N 2.562361 5.336960 8.722238 3.130784 4.812570 7 N 5.930091 4.755989 6.548412 2.772397 1.351449 8 N 7.155946 5.002662 6.401410 4.786121 2.189792 9 N 9.352613 12.863473 15.806020 9.565727 11.113473 10 C 3.861224 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672114 2.970089 6.386068 2.407791 1.449849 13 C 5.017564 2.372172 4.139056 2.420126 2.919243 14 C 3.916351 4.081281 6.380554 2.822983 5.029283 15 C 1.749924 4.146203 7.840102 3.023651 4.307095 16 C 5.229511 1.352089 3.591953 3.738444 3.484894 17 C 6.259355 3.616193 3.612967 2.746996 3.659822 18 C 2.537978 6.260725 9.980203 4.400956 5.660582 19 C 6.536787 2.333944 2.345295 4.868713 4.524344 20 C 7.405307 4.111162 2.355570 4.136346 4.661055 21 C 5.958775 3.844340 6.111223 4.205505 1.342007 22 C 1.711966 6.009102 10.154420 5.140244 5.872865 23 C 7.497860 3.590255 1.341071 4.994406 5.001143 24 C 3.979085 7.641944 11.141432 5.201267 6.619958 25 C 7.072228 5.396378 6.623929 4.017221 2.090271 26 C 4.702262 8.717113 12.437609 6.550915 7.703122 27 C 4.977247 8.088748 11.096381 4.950366 6.757563 28 C 6.077373 9.996806 13.545229 7.479417 8.732906 29 C 6.294724 9.451922 12.319170 6.119397 7.907797 30 C 6.767011 10.332602 13.496814 7.298357 8.829257 31 C 8.191564 11.724181 14.757907 8.525149 10.069778 32 H 2.767123 2.330293 6.076761 3.305078 4.107621 33 H 3.270270 3.895953 7.443228 2.597010 2.072897 34 H 3.416078 2.314082 6.347150 3.356093 2.059650 35 H 4.385224 4.943760 6.933975 2.538189 5.198796 36 H 4.784490 3.887815 5.443679 3.110901 5.176053 37 H 3.821731 4.585054 7.064809 3.852008 5.940642 38 H 5.207867 4.606868 6.389994 0.977358 2.436845 39 H 6.469664 4.494334 4.497723 2.325243 3.851214 40 H 6.938357 2.570340 2.609920 5.841463 5.229208 41 H 8.360994 5.195092 2.599159 4.755767 5.453669 42 H 5.866372 3.475892 6.139640 4.881690 2.131596 43 H 2.446067 6.819536 11.113693 6.185812 6.699393 44 H 8.005360 6.397220 7.120121 4.610694 3.131567 45 H 4.432917 8.676857 12.666673 7.031655 7.907703 46 H 4.909960 7.485557 10.183963 4.052630 6.152634 47 H 6.775318 10.844848 14.532399 8.508118 9.612515 48 H 7.118628 9.940261 12.447218 6.291039 8.248464 6 7 8 9 10 6 N 0.000000 7 N 5.089768 0.000000 8 N 6.962304 2.254271 0.000000 9 N 7.613657 10.720108 12.707084 0.000000 10 C 3.236115 2.974499 4.501570 10.399938 0.000000 11 C 2.497268 4.452080 5.944638 10.054084 1.562109 12 C 3.588689 2.428991 3.609082 10.455317 1.547260 13 C 4.676352 3.424751 4.416832 11.842295 1.535094 14 C 3.025955 5.383632 7.030083 10.099352 2.553951 15 C 1.299056 4.887193 6.495510 8.873633 2.558866 16 C 5.525422 4.317836 4.703350 12.940525 2.577666 17 C 5.504854 3.703320 4.731743 12.237691 2.548779 18 C 1.377625 5.989780 7.754695 6.865810 4.444789 19 C 6.855858 5.240322 5.256022 14.237163 3.867889 20 C 6.839914 4.732891 5.278790 13.590723 3.844865 21 C 6.058799 2.198945 1.324499 12.298814 3.606749 22 C 2.315191 6.470878 7.940545 7.774516 4.816368 23 C 7.399912 5.388162 5.502552 14.509894 4.332982 24 C 2.454883 6.711301 8.606237 5.395748 5.557898 25 C 6.398727 1.323689 1.353553 11.755337 4.127486 26 C 3.746161 7.843352 9.620008 4.833160 6.829798 27 C 2.830905 6.581772 8.659839 4.833696 5.643401 28 C 4.880749 8.714197 10.557427 3.511202 7.934421 29 C 4.216564 7.593159 9.686695 3.511404 6.934844 30 C 5.074062 8.606711 10.592787 2.591969 7.985352 31 C 6.468612 9.742954 11.734403 1.163411 9.304341 32 H 3.329294 4.966595 6.102444 10.940509 2.143366 33 H 2.969598 2.734581 4.159820 9.483056 2.160987 34 H 4.073802 3.303558 3.919815 11.139335 2.194416 35 H 2.799436 5.293516 7.178723 9.319632 2.834082 36 H 4.064421 5.510552 6.986973 11.066627 2.768378 37 H 3.256813 6.387290 7.988640 10.134017 3.502403 38 H 3.793487 1.917584 4.052119 9.746485 1.934177 39 H 5.279791 3.545461 4.959682 11.539053 2.710647 40 H 7.586652 6.078344 5.814866 15.074837 4.730523 41 H 7.581830 5.306062 5.861907 14.000984 4.714303 42 H 6.412363 3.228129 2.153226 12.904730 4.016951 43 H 3.359316 7.332649 8.684124 7.746325 5.836286 44 H 7.099969 2.103223 2.150471 11.915427 4.961059 45 H 4.111234 8.212545 9.824429 5.633536 7.107014 46 H 2.449646 5.895737 8.055595 5.652301 4.884098 47 H 5.847289 9.635848 11.396563 3.494429 8.904190 48 H 4.844802 7.772585 9.929881 3.495001 7.274341 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814836 4.491105 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457497 5.915106 4.280830 2.221027 19 C 4.438874 4.407600 2.451923 4.834523 5.829650 20 C 4.749214 4.804648 2.442783 4.687744 6.175916 21 C 4.910040 2.533988 3.634465 6.129085 5.439309 22 C 3.914219 4.586000 6.197345 4.757943 2.438770 23 C 5.074128 5.089101 2.797995 5.178462 6.532461 24 C 4.942933 5.584278 7.054910 5.333701 3.585189 25 C 5.644457 3.479007 4.239411 6.575181 6.147393 26 C 6.174396 6.688617 8.337751 6.626546 4.732203 27 C 5.224118 5.879833 7.088057 5.358375 4.123978 28 C 7.366482 7.826626 9.445927 7.698520 5.979960 29 C 6.587029 7.145056 8.358309 6.633195 5.509674 30 C 7.549177 8.031783 9.460652 7.706554 6.310352 31 C 8.923596 9.356344 10.761265 9.011712 7.720726 32 H 1.094141 2.814853 2.634800 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150203 2.577935 34 H 2.768170 1.089816 2.828859 4.236815 3.133909 35 H 2.167550 4.191156 3.542746 1.090972 2.748348 36 H 2.172171 4.239804 2.696162 1.092973 3.443070 37 H 2.164153 4.703089 4.011675 1.093112 2.718952 38 H 3.222967 2.410525 2.732879 3.787452 3.751570 39 H 3.767040 3.870681 2.131130 3.654323 4.951822 40 H 5.147834 5.092878 3.427757 5.607732 6.468712 41 H 5.633869 5.711214 3.427796 5.397230 7.034109 42 H 5.103303 2.873507 3.943815 6.408261 5.626384 43 H 4.947948 5.465524 7.199439 5.796881 3.498535 44 H 6.490811 4.462057 5.036964 7.289592 6.982592 45 H 6.362582 6.833654 8.594206 6.948820 4.863917 46 H 4.571324 5.317927 6.258479 4.576877 3.717023 47 H 8.305936 8.710380 10.422271 8.681991 6.876317 48 H 7.049437 7.600302 8.618004 6.949387 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648152 6.826300 0.000000 19 C 1.385343 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161027 2.425656 0.000000 21 C 3.782367 4.309046 6.828270 4.544217 4.997716 22 C 6.662788 7.301171 1.373794 8.015699 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925623 7.810053 1.470282 9.276378 9.178208 25 C 4.912530 4.341973 7.251137 5.585453 5.076436 26 C 9.126992 9.158037 2.511219 10.493979 10.524767 27 C 8.142671 7.608429 2.482822 9.441246 8.976470 28 C 10.326763 10.156549 3.780605 11.685637 11.535624 29 C 9.464198 8.777873 3.762844 10.745982 10.135741 30 C 10.483979 9.992002 4.273870 11.806142 11.364956 31 C 11.830747 11.211231 5.702409 13.138378 12.574329 32 H 2.737852 3.859106 4.307596 3.969868 4.826641 33 H 4.140044 4.492533 3.632640 5.471895 5.749118 34 H 2.893291 4.121993 4.799233 4.169380 5.116498 35 H 4.550609 3.846180 4.098476 5.568721 4.994162 36 H 3.347450 3.009944 5.347787 4.129452 3.849080 37 H 4.527763 4.636980 4.296858 5.489773 5.580047 38 H 4.022889 2.899622 4.939129 5.077609 4.220348 39 H 3.352806 1.084095 6.620289 3.867723 2.148174 40 H 2.152978 3.867071 8.657554 1.083442 3.411898 41 H 3.843479 2.165798 8.929878 3.401673 1.084156 42 H 3.715681 4.803229 7.103200 4.406090 5.371588 43 H 7.581584 8.340987 2.220599 8.923550 9.593705 44 H 5.798797 4.892123 7.953625 6.368390 5.533182 45 H 9.239605 9.540146 2.745860 10.611008 10.882765 46 H 7.393689 6.663155 2.671016 8.644904 8.016475 47 H 11.250671 11.179917 4.655730 12.619305 12.558668 48 H 9.812834 8.870176 4.630147 11.038684 10.193155 21 22 23 24 25 21 C 0.000000 22 C 6.876654 0.000000 23 C 5.078186 8.854898 0.000000 24 C 7.824592 2.538564 9.812299 0.000000 25 C 2.091044 7.662745 5.632863 7.947971 0.000000 26 C 8.829351 3.025449 11.106017 1.403795 9.023713 27 C 8.036895 3.778161 9.784891 1.403225 7.812250 28 C 9.876171 4.409443 12.213775 2.425971 9.857488 29 C 9.171691 4.960038 11.020405 2.426864 8.756764 30 C 10.036683 5.219097 12.180710 2.803780 9.740279 31 C 11.265886 6.624002 13.452540 4.232337 10.820530 32 H 4.950257 4.211220 4.844608 5.688424 6.038151 33 H 3.198082 3.824763 6.131997 4.665083 3.871317 34 H 2.646750 4.615206 5.107987 6.066479 4.137748 35 H 6.410846 4.871565 5.727250 4.901598 6.527970 36 H 6.153632 5.781594 4.315875 6.398567 6.582418 37 H 7.009737 4.634222 5.932768 5.355339 7.593267 38 H 3.677090 5.671041 5.124259 5.635899 3.138829 39 H 4.687620 7.285941 3.372894 7.435125 4.276390 40 H 5.058647 8.515406 2.162745 9.990322 6.336673 41 H 5.779246 9.439999 2.145544 9.850811 5.539165 42 H 1.081145 6.945181 5.176068 8.214209 3.150664 43 H 7.614912 1.080595 9.826305 2.948789 8.471269 44 H 3.136799 8.480340 6.223302 8.509486 1.081494 45 H 8.945773 2.727640 11.342261 2.165853 9.366086 46 H 7.472840 4.044678 8.889761 2.147374 7.148086 47 H 10.704974 5.068020 13.198548 3.408812 10.744976 48 H 9.528077 5.902219 11.180897 3.410001 8.893778 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520930 8.394569 33 H 5.708438 5.023777 6.822065 6.258358 7.064858 34 H 7.066109 6.560748 8.293976 7.866611 8.653641 35 H 6.255870 4.668977 7.193457 5.858927 7.028330 36 H 7.707189 6.350284 8.764375 7.592831 8.719454 37 H 6.542137 5.514570 7.633485 6.769540 7.737448 38 H 6.934638 5.331857 7.797819 6.407244 7.572441 39 H 8.812578 7.055143 9.703364 8.132267 9.405405 40 H 11.149423 10.262828 12.389799 11.595007 12.599707 41 H 11.223671 9.517522 12.161548 10.599239 11.882333 42 H 9.151767 8.583986 10.278335 9.774470 10.567590 43 H 2.916966 4.325222 4.253996 5.325393 5.300531 44 H 9.582595 8.226139 10.304278 9.050278 10.063761 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397595 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384808 3.251649 0.000000 34 H 10.016963 2.606218 1.778850 0.000000 35 H 8.269231 3.059450 4.266821 4.749617 0.000000 36 H 9.998135 2.496747 4.716832 4.526856 1.776020 37 H 9.044982 2.473780 4.854941 4.877591 1.774120 38 H 8.742517 4.034329 2.601248 3.460971 3.493049 39 H 10.556000 4.319698 4.530221 4.581099 3.546428 40 H 13.958618 4.494194 6.149632 4.650788 6.437661 41 H 13.028860 5.806657 6.602041 6.115930 5.556294 42 H 11.842587 4.914951 3.580113 2.546624 6.846561 43 H 6.634818 5.143026 4.667069 5.398030 5.927128 44 H 11.047527 6.969084 4.766397 5.189973 7.122488 45 H 4.580812 6.844864 5.865836 7.050646 6.737492 46 H 4.596481 5.573977 4.588232 6.089807 3.781728 47 H 2.676233 8.956401 7.684938 9.113101 8.222558 48 H 2.676185 8.049024 6.780400 8.413831 6.059045 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990471 4.822312 0.000000 39 H 3.172062 4.712608 2.411790 0.000000 40 H 4.930482 6.132243 6.056358 4.951074 0.000000 41 H 4.521866 6.288923 4.768181 2.498500 4.300606 42 H 6.420138 7.187042 4.508411 5.357729 4.702285 43 H 6.815461 5.592500 6.667494 8.347235 9.355079 44 H 7.266482 8.339001 3.662843 4.660631 7.154870 45 H 8.032705 6.783866 7.431874 9.306697 11.177756 46 H 5.499926 4.866872 4.470437 6.054677 9.518186 47 H 9.758761 8.563480 8.810094 10.753461 13.285542 48 H 7.825625 7.159760 6.524787 8.119469 11.945114 41 42 43 44 45 41 H 0.000000 42 H 6.242884 0.000000 43 H 10.485525 7.610373 0.000000 44 H 5.806683 4.167878 9.291133 0.000000 45 H 11.654238 9.146082 2.249347 10.006650 0.000000 46 H 8.509554 8.080273 4.798977 7.538835 4.298494 47 H 13.206996 11.060111 4.700282 11.197248 2.451451 48 H 10.551847 10.217351 6.348167 9.072723 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741427 0.0622863 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2522076630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3426 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2728 1964. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000477 -0.000003153 -0.000002067 2 9 0.000000273 -0.000002311 -0.000000812 3 9 -0.000000190 0.000001431 -0.000000246 4 8 -0.000000245 0.000001504 0.000000639 5 7 0.000000073 -0.000001026 0.000002816 6 7 0.000000009 -0.000000255 -0.000001338 7 7 -0.000000274 0.000000358 0.000003892 8 7 -0.000000095 -0.000001001 0.000005187 9 7 -0.000000305 0.000002414 0.000000007 10 6 -0.000000011 0.000000111 0.000000052 11 6 0.000000152 -0.000000403 -0.000001656 12 6 0.000000102 -0.000001306 0.000001292 13 6 -0.000000059 0.000000406 0.000000048 14 6 -0.000000037 0.000001117 -0.000002832 15 6 0.000000186 -0.000001035 -0.000001739 16 6 0.000000201 -0.000000750 -0.000000391 17 6 -0.000000261 0.000001997 0.000000313 18 6 0.000000269 -0.000001208 -0.000001441 19 6 0.000000028 -0.000000473 -0.000000533 20 6 -0.000000247 0.000002370 0.000000245 21 6 0.000000150 -0.000001937 0.000003834 22 6 0.000000374 -0.000002796 -0.000001876 23 6 -0.000000113 0.000001098 -0.000000127 24 6 0.000000072 -0.000000466 -0.000001151 25 6 -0.000000160 0.000000218 0.000005083 26 6 0.000000181 -0.000001370 -0.000001279 27 6 -0.000000129 0.000001206 -0.000000670 28 6 0.000000104 -0.000000634 -0.000001012 29 6 -0.000000205 0.000001979 -0.000000449 30 6 -0.000000120 0.000001022 -0.000000525 31 6 -0.000000134 0.000001806 -0.000000289 32 1 0.000000232 -0.000001356 -0.000002134 33 1 0.000000128 -0.000001505 0.000001435 34 1 0.000000262 -0.000002514 0.000000888 35 1 -0.000000153 0.000002070 -0.000002450 36 1 -0.000000089 0.000001575 -0.000002918 37 1 0.000000071 0.000000716 -0.000004105 38 1 -0.000000238 0.000001507 0.000001812 39 1 -0.000000376 0.000002954 0.000000646 40 1 0.000000203 -0.000001438 -0.000000829 41 1 -0.000000439 0.000003576 0.000000538 42 1 0.000000209 -0.000003049 0.000003472 43 1 0.000000537 -0.000003808 -0.000001996 44 1 -0.000000372 0.000001205 0.000006084 45 1 0.000000350 -0.000002674 -0.000001586 46 1 -0.000000214 0.000001931 -0.000000657 47 1 0.000000200 -0.000001357 -0.000001069 48 1 -0.000000379 0.000003254 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000021 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 64 DE= -4.09D-11 DEPred=-1.73D-11 R= 2.37D+00 Trust test= 2.37D+00 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00049 0.00199 0.00319 0.00359 0.00509 Eigenvalues --- 0.00529 0.00986 0.01261 0.01368 0.01484 Eigenvalues --- 0.01786 0.01808 0.01851 0.01971 0.02060 Eigenvalues --- 0.02114 0.02131 0.02148 0.02162 0.02170 Eigenvalues --- 0.02178 0.02189 0.02199 0.02217 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02283 0.02354 Eigenvalues --- 0.02456 0.02505 0.02918 0.03782 0.04111 Eigenvalues --- 0.04745 0.04898 0.05139 0.05528 0.05590 Eigenvalues --- 0.05637 0.05720 0.05930 0.05998 0.06599 Eigenvalues --- 0.06794 0.07926 0.08909 0.09275 0.12381 Eigenvalues --- 0.13692 0.14995 0.15017 0.15907 0.15937 Eigenvalues --- 0.15991 0.16001 0.16006 0.16006 0.16009 Eigenvalues --- 0.16056 0.16105 0.16255 0.16463 0.17172 Eigenvalues --- 0.17802 0.18451 0.19655 0.20726 0.21830 Eigenvalues --- 0.22453 0.22558 0.23034 0.23463 0.23927 Eigenvalues --- 0.23977 0.24282 0.24606 0.24701 0.24970 Eigenvalues --- 0.25067 0.25714 0.25871 0.26265 0.26766 Eigenvalues --- 0.27437 0.28461 0.29265 0.30372 0.31705 Eigenvalues --- 0.32048 0.32882 0.33574 0.34359 0.34440 Eigenvalues --- 0.34511 0.34549 0.34607 0.34833 0.35176 Eigenvalues --- 0.35379 0.35398 0.35466 0.35478 0.35515 Eigenvalues --- 0.35561 0.35618 0.35861 0.35966 0.36365 Eigenvalues --- 0.38295 0.40839 0.41171 0.41746 0.42202 Eigenvalues --- 0.42840 0.43304 0.44609 0.45399 0.45676 Eigenvalues --- 0.46372 0.47013 0.47127 0.47536 0.47618 Eigenvalues --- 0.47726 0.48458 0.49921 0.51426 0.52001 Eigenvalues --- 0.53248 0.54444 0.55391 0.56601 0.61050 Eigenvalues --- 0.63026 0.65340 1.25450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-5.92804427D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62668 0.37332 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 -0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 -0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 -0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 -0.00000 0.00000 0.00000 1.86957 A3 2.09797 0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 -0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 0.00000 -0.00000 0.00000 0.00000 1.85446 A18 1.92019 -0.00000 -0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94532 0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 -0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 0.00000 0.00000 -0.00000 0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 -0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 -0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 -0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 0.00000 0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80482 -0.00000 -0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 -0.00000 0.00000 0.00000 -0.72555 D7 1.39687 0.00000 -0.00000 0.00000 0.00000 1.39688 D8 3.11396 0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00001 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00001 -0.00000 -3.11946 D13 2.12778 -0.00000 0.00000 -0.00001 -0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00001 -0.00000 -2.06823 D15 -0.01046 0.00000 0.00000 -0.00001 -0.00000 -0.01047 D16 -0.00372 0.00000 -0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 0.00000 0.00000 0.03299 D20 -0.00835 0.00000 0.00000 -0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 0.00000 -0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92453 0.00000 0.00000 -0.00001 -0.00000 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24659 D32 -2.98885 0.00000 0.00000 -0.00001 -0.00000 -2.98885 D33 -2.99463 0.00000 0.00000 -0.00001 -0.00000 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82351 D35 1.22424 0.00000 0.00000 -0.00001 -0.00000 1.22423 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00000 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89264 -0.00000 0.00000 -0.00001 -0.00001 -0.89265 D39 1.15748 -0.00000 -0.00000 -0.00000 -0.00000 1.15747 D40 -0.92715 -0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 0.00000 0.00001 -0.00001 -0.00001 1.92718 D64 -1.24574 0.00000 0.00001 -0.00001 -0.00001 -1.24575 D65 -2.17266 0.00000 0.00001 -0.00002 -0.00001 -2.17267 D66 0.93759 -0.00000 0.00001 -0.00002 -0.00001 0.93758 D67 -0.11052 0.00000 0.00001 -0.00001 -0.00001 -0.11052 D68 2.99974 -0.00000 0.00001 -0.00002 -0.00001 2.99973 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12054 0.00000 0.00001 0.00001 0.00002 -3.12052 D90 0.02137 0.00000 0.00001 0.00001 0.00002 0.02139 D91 0.01993 0.00000 0.00001 0.00001 0.00002 0.01995 D92 -3.12134 0.00000 0.00001 0.00001 0.00002 -3.12132 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13989 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.670335D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713775 2.562430 2 9 0 -3.569252 -1.143967 1.731348 3 9 0 -7.010169 -1.112395 -1.439008 4 8 0 -0.873666 0.291274 -1.258011 5 7 0 -2.131472 2.040655 0.731698 6 7 0 1.550472 -1.017446 0.229472 7 7 0 -1.824197 2.743508 -0.380954 8 7 0 -3.485746 3.761321 0.752647 9 7 0 8.661939 0.927537 -1.671017 10 6 0 -1.561457 -0.209437 -0.138598 11 6 0 -0.886585 -1.561870 0.255937 12 6 0 -1.438705 0.801551 1.026241 13 6 0 -3.038261 -0.457414 -0.476343 14 6 0 -0.805190 -2.513039 -0.941181 15 6 0 0.478584 -1.382892 0.865907 16 6 0 -3.968998 -0.908065 0.461427 17 6 0 -3.519363 -0.241665 -1.770111 18 6 0 2.652346 -0.968152 1.054879 19 6 0 -5.304112 -1.135613 0.170103 20 6 0 -4.850927 -0.455910 -2.113849 21 6 0 -3.122970 2.659227 1.391457 22 6 0 2.404350 -1.315403 2.360721 23 6 0 -5.722297 -0.899864 -1.131299 24 6 0 3.949166 -0.565485 0.491103 25 6 0 -2.666647 3.762965 -0.324933 26 6 0 5.113457 -0.519682 1.274025 27 6 0 4.034989 -0.215427 -0.865045 28 6 0 6.325593 -0.136979 0.724152 29 6 0 5.242174 0.168892 -1.426837 30 6 0 6.397476 0.210527 -0.633516 31 6 0 7.645521 0.605697 -1.205356 32 1 0 -1.526741 -2.011918 1.020660 33 1 0 -0.380801 1.026754 1.183427 34 1 0 -1.859968 0.400829 1.948009 35 1 0 -0.152249 -2.099654 -1.711246 36 1 0 -1.796756 -2.677392 -1.370569 37 1 0 -0.403612 -3.479051 -0.624240 38 1 0 -1.072803 1.246465 -1.314441 39 1 0 -2.815686 0.097145 -2.521982 40 1 0 -5.988984 -1.484024 0.933913 41 1 0 -5.210745 -0.284926 -3.122159 42 1 0 -3.536303 2.282147 2.316574 43 1 0 3.087458 -1.360505 3.196793 44 1 0 -2.681038 4.529539 -1.087683 45 1 0 5.079871 -0.785928 2.325177 46 1 0 3.137080 -0.249164 -1.471465 47 1 0 7.218671 -0.105741 1.339025 48 1 0 5.296503 0.437568 -2.476502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753222 4.678896 0.000000 4 O 4.610599 4.273448 6.297596 0.000000 5 N 5.075399 3.634326 6.201240 2.932806 0.000000 6 N 2.562361 5.336967 8.722237 3.130783 4.812580 7 N 5.930079 4.755995 6.548417 2.772397 1.351449 8 N 7.155939 5.002667 6.401408 4.786118 2.189792 9 N 9.352613 12.863484 15.806015 9.565729 11.113496 10 C 3.861219 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369706 2.392979 3.841130 12 C 3.672106 2.970092 6.386067 2.407791 1.449849 13 C 5.017564 2.372172 4.139056 2.420126 2.919243 14 C 3.916356 4.081275 6.380549 2.822985 5.029282 15 C 1.749924 4.146208 7.840103 3.023647 4.307096 16 C 5.229516 1.352089 3.591953 3.738443 3.484896 17 C 6.259354 3.616193 3.612967 2.746995 3.659819 18 C 2.537978 6.260734 9.980204 4.400951 5.660590 19 C 6.536794 2.333944 2.345295 4.868713 4.524347 20 C 7.405309 4.111162 2.355570 4.136344 4.661052 21 C 5.958771 3.844344 6.111218 4.205502 1.342007 22 C 1.711966 6.009111 10.154424 5.140236 5.872863 23 C 7.497865 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641954 11.141430 5.201264 6.619971 25 C 7.072217 5.396385 6.623933 4.017219 2.090271 26 C 4.702261 8.717127 12.437611 6.550916 7.703145 27 C 4.977247 8.088753 11.096374 4.950361 6.757569 28 C 6.077373 9.996820 13.545230 7.479419 8.732932 29 C 6.294724 9.451928 12.319162 6.119394 7.907807 30 C 6.767010 10.332613 13.496810 7.298358 8.829277 31 C 8.191564 11.724192 14.757903 8.525150 10.069800 32 H 2.767125 2.330293 6.076766 3.305078 4.107621 33 H 3.270257 3.895955 7.443228 2.597011 2.072897 34 H 3.416076 2.314084 6.347149 3.356093 2.059650 35 H 4.385229 4.943753 6.933964 2.538189 5.198794 36 H 4.784494 3.887804 5.443673 3.110907 5.176054 37 H 3.821738 4.585050 7.064808 3.852008 5.940642 38 H 5.207855 4.606870 6.389996 0.977358 2.436843 39 H 6.469661 4.494334 4.497723 2.325242 3.851209 40 H 6.938365 2.570340 2.609920 5.841463 5.229212 41 H 8.360995 5.195092 2.599159 4.755766 5.453665 42 H 5.866372 3.475893 6.139630 4.881686 2.131596 43 H 2.446067 6.819545 11.113698 6.185803 6.699389 44 H 8.005347 6.397228 7.120128 4.610693 3.131567 45 H 4.432916 8.676875 12.666679 7.031658 7.907732 46 H 4.909960 7.485557 10.183953 4.052619 6.152629 47 H 6.775318 10.844865 14.532402 8.508122 9.612545 48 H 7.118627 9.940264 12.447207 6.291034 8.248469 6 7 8 9 10 6 N 0.000000 7 N 5.089773 0.000000 8 N 6.962314 2.254271 0.000000 9 N 7.613657 10.720124 12.707113 0.000000 10 C 3.236118 2.974500 4.501569 10.399944 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588700 2.428991 3.609082 10.455337 1.547260 13 C 4.676353 3.424755 4.416830 11.842297 1.535094 14 C 3.025950 5.383634 7.030081 10.099344 2.553951 15 C 1.299056 4.887191 6.495511 8.873633 2.558865 16 C 5.525425 4.317842 4.703351 12.940530 2.577666 17 C 5.504852 3.703322 4.731737 12.237686 2.548778 18 C 1.377625 5.989780 7.754703 6.865810 4.444791 19 C 6.855860 5.240329 5.256023 14.237165 3.867889 20 C 6.839912 4.732894 5.278783 13.590716 3.844864 21 C 6.058811 2.198944 1.324499 12.298844 3.606747 22 C 2.315191 6.470869 7.940545 7.774517 4.816366 23 C 7.399912 5.388168 5.502550 14.509890 4.332982 24 C 2.454883 6.711307 8.606252 5.395748 5.557901 25 C 6.398733 1.323689 1.353553 11.755358 4.127486 26 C 3.746161 7.843368 9.620037 4.833160 6.829805 27 C 2.830905 6.581771 8.659845 4.833696 5.643401 28 C 4.880749 8.714215 10.557458 3.511202 7.934428 29 C 4.216564 7.593162 9.686706 3.511404 6.934846 30 C 5.074062 8.606723 10.592811 2.591969 7.985357 31 C 6.468612 9.742969 11.734430 1.163411 9.304346 32 H 3.329294 4.966596 6.102444 10.940508 2.143367 33 H 2.969612 2.734579 4.159821 9.483081 2.160987 34 H 4.073816 3.303558 3.919816 11.139358 2.194416 35 H 2.799433 5.293516 7.178719 9.319625 2.834081 36 H 4.064418 5.510558 6.986971 11.066620 2.768379 37 H 3.256804 6.387291 7.988639 10.134000 3.502403 38 H 3.793486 1.917584 4.052116 9.746490 1.934177 39 H 5.279787 3.545460 4.959673 11.539045 2.710647 40 H 7.586655 6.078351 5.814869 15.074841 4.730523 41 H 7.581826 5.306064 5.861899 14.000973 4.714302 42 H 6.412378 3.228129 2.153226 12.904765 4.016948 43 H 3.359316 7.332636 8.684121 7.746325 5.836283 44 H 7.099973 2.103223 2.150471 11.915444 4.961060 45 H 4.111233 8.212565 9.824466 5.633537 7.107022 46 H 2.449647 5.895725 8.055587 5.652301 4.884093 47 H 5.847289 9.635871 11.396602 3.494429 8.904199 48 H 4.844802 7.772583 9.929886 3.495001 7.274340 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531156 3.906225 3.070550 0.000000 15 C 1.505915 2.910926 3.876382 2.488147 0.000000 16 C 3.157682 3.105509 1.395984 3.814831 4.491107 17 C 3.574820 3.638272 1.397084 3.634970 4.922862 18 C 3.676253 4.457506 5.915107 4.280827 2.221027 19 C 4.438874 4.407601 2.451923 4.834517 5.829653 20 C 4.749215 4.804647 2.442783 4.687742 6.175915 21 C 4.910039 2.533988 3.634461 6.129082 5.439312 22 C 3.914219 4.586000 6.197345 4.757945 2.438770 23 C 5.074129 5.089101 2.797996 5.178457 6.532462 24 C 4.942932 5.584292 7.054911 5.333695 3.585189 25 C 5.644457 3.479007 4.239413 6.575181 6.147391 26 C 6.174396 6.688638 8.337755 6.626537 4.732203 27 C 5.224117 5.879841 7.088054 5.358372 4.123978 28 C 7.366482 7.826648 9.445932 7.698510 5.979959 29 C 6.587029 7.145067 8.358307 6.633191 5.509673 30 C 7.549176 8.031801 9.460654 7.706547 6.310352 31 C 8.923596 9.356364 10.761267 9.011704 7.720726 32 H 1.094141 2.814852 2.634803 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150205 2.577936 34 H 2.768171 1.089816 2.828858 4.236815 3.133916 35 H 2.167550 4.191157 3.542739 1.090972 2.748349 36 H 2.172171 4.239805 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718950 38 H 3.222966 2.410524 2.732880 3.787454 3.751565 39 H 3.767041 3.870678 2.131130 3.654325 4.951820 40 H 5.147833 5.092879 3.427757 5.607725 6.468716 41 H 5.633870 5.711212 3.427796 5.397229 7.034107 42 H 5.103302 2.873507 3.943808 6.408257 5.626389 43 H 4.947948 5.465522 7.199439 5.796884 3.498536 44 H 6.490812 4.462058 5.036968 7.289593 6.982590 45 H 6.362581 6.833678 8.594213 6.948809 4.863916 46 H 4.571323 5.317927 6.258472 4.576879 3.717022 47 H 8.305935 8.710405 10.422278 8.681979 6.876317 48 H 7.049436 7.600310 8.617999 6.949384 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648156 6.826297 0.000000 19 C 1.385344 2.783685 8.007252 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782366 4.309039 6.828282 4.544216 4.997708 22 C 6.662793 7.301169 1.373794 8.015704 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925627 7.810050 1.470282 9.276381 9.178204 25 C 4.912535 4.341972 7.251140 5.585459 5.076436 26 C 9.127001 9.158037 2.511219 10.493987 10.524767 27 C 8.142671 7.608421 2.482822 9.441244 8.976461 28 C 10.326771 10.156548 3.780605 11.685644 11.535622 29 C 9.464199 8.777865 3.762844 10.745980 10.135731 30 C 10.483984 9.991998 4.273870 11.806144 11.364950 31 C 11.830752 11.211227 5.702409 13.138380 12.574322 32 H 2.737855 3.859111 4.307596 3.969872 4.826647 33 H 4.140044 4.492532 3.632651 5.471896 5.749117 34 H 2.893292 4.121991 4.799246 4.169380 5.116496 35 H 4.550601 3.846173 4.098475 5.568711 4.994153 36 H 3.347441 3.009946 5.347785 4.129442 3.849079 37 H 4.527761 4.636981 4.296851 5.489771 5.580048 38 H 4.022891 2.899624 4.939123 5.077611 4.220350 39 H 3.352806 1.084095 6.620284 3.867723 2.148173 40 H 2.152978 3.867071 8.657559 1.083442 3.411898 41 H 3.843479 2.165798 8.929873 3.401672 1.084156 42 H 3.715676 4.803218 7.103217 4.406083 5.371576 43 H 7.581589 8.340984 2.220599 8.923557 9.593704 44 H 5.798803 4.892124 7.953625 6.368397 5.533185 45 H 9.239617 9.540149 2.745859 10.611019 10.882767 46 H 7.393684 6.663143 2.671016 8.644898 8.016462 47 H 11.250681 11.179918 4.655730 12.619314 12.558668 48 H 9.812831 8.870165 4.630147 11.038679 10.193142 21 22 23 24 25 21 C 0.000000 22 C 6.876657 0.000000 23 C 5.078181 8.854901 0.000000 24 C 7.824610 2.538564 9.812298 0.000000 25 C 2.091044 7.662739 5.632867 7.947979 0.000000 26 C 8.829382 3.025449 11.106020 1.403794 9.023733 27 C 8.036903 3.778160 9.784885 1.403225 7.812250 28 C 9.876204 4.409443 12.213777 2.425971 9.857511 29 C 9.171705 4.960037 11.020399 2.426864 8.756768 30 C 10.036709 5.219097 12.180708 2.803780 9.740295 31 C 11.265914 6.624002 13.452537 4.232337 10.820550 32 H 4.950256 4.211221 4.844613 5.688424 6.038152 33 H 3.198083 3.824760 6.131997 4.665100 3.871316 34 H 2.646750 4.615213 5.107986 6.066497 4.137748 35 H 6.410843 4.871568 5.727239 4.901594 6.527968 36 H 6.153628 5.781595 4.315869 6.398562 6.582421 37 H 7.009736 4.634223 5.932767 5.355328 7.593267 38 H 3.677087 5.671030 5.124261 5.635897 3.138827 39 H 4.687611 7.285936 3.372894 7.435118 4.276385 40 H 5.058647 8.515414 2.162745 9.990327 6.336680 41 H 5.779237 9.439997 2.145544 9.850805 5.539163 42 H 1.081145 6.945190 5.176059 8.214232 3.150664 43 H 7.614913 1.080595 9.826309 2.948789 8.471259 44 H 3.136799 8.480330 6.223308 8.509491 1.081494 45 H 8.945811 2.727640 11.342268 2.165852 9.366112 46 H 7.472837 4.044677 8.889751 2.147374 7.148074 47 H 10.705014 5.068020 13.198552 3.408811 10.745006 48 H 9.528085 5.902218 11.180887 3.410001 8.893777 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141344 8.078519 7.520930 8.394568 33 H 5.708463 5.023789 6.822091 6.258374 7.064881 34 H 7.066134 6.560760 8.294003 7.866626 8.653662 35 H 6.255863 4.668976 7.193449 5.858924 7.028324 36 H 7.707181 6.350282 8.764366 7.592828 8.719448 37 H 6.542119 5.514563 7.633466 6.769531 7.737433 38 H 6.934642 5.331851 7.797824 6.407240 7.572443 39 H 8.812574 7.055133 9.703360 8.132256 9.405398 40 H 11.149432 10.262828 12.389808 11.595007 12.599711 41 H 11.223667 9.517510 12.161542 10.599226 11.882324 42 H 9.151803 8.583999 10.278374 9.774488 10.567620 43 H 2.916966 4.325221 4.253996 5.325393 5.300530 44 H 9.582612 8.226135 10.304297 9.050279 10.063774 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872975 2.146668 3.397596 47 H 2.146508 3.873729 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384833 3.251646 0.000000 34 H 10.016986 2.606217 1.778850 0.000000 35 H 8.269224 3.059450 4.266825 4.749618 0.000000 36 H 9.998128 2.496745 4.716834 4.526854 1.776020 37 H 9.044965 2.473781 4.854942 4.877593 1.774119 38 H 8.742520 4.034330 2.601247 3.460970 3.493049 39 H 10.555993 4.319703 4.530220 4.581096 3.546423 40 H 13.958622 4.494197 6.149633 4.650788 6.437651 41 H 13.028850 5.806663 6.602040 6.115928 5.556285 42 H 11.842621 4.914949 3.580115 2.546624 6.846557 43 H 6.634818 5.143027 4.667062 5.398035 5.927132 44 H 11.047543 6.969086 4.766396 5.189974 7.122486 45 H 4.580813 6.844863 5.865863 7.050675 6.737483 46 H 4.596481 5.573977 4.588236 6.089810 3.781732 47 H 2.676233 8.956400 7.684968 9.113131 8.222549 48 H 2.676185 8.049024 6.780413 8.413841 6.059044 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990478 4.822312 0.000000 39 H 3.172070 4.712611 2.411790 0.000000 40 H 4.930471 6.132239 6.056360 4.951074 0.000000 41 H 4.521868 6.288924 4.768182 2.498499 4.300607 42 H 6.420130 7.187040 4.508407 5.357718 4.702280 43 H 6.815463 5.592504 6.667481 8.347229 9.355088 44 H 7.266487 8.339002 3.662842 4.660628 7.154879 45 H 8.032694 6.783845 7.431880 9.306696 11.177769 46 H 5.499929 4.866874 4.470423 6.054663 9.518181 47 H 9.758751 8.563459 8.810101 10.753458 13.285553 48 H 7.825624 7.159754 6.524780 8.119456 11.945110 41 42 43 44 45 41 H 0.000000 42 H 6.242870 0.000000 43 H 10.485523 7.610381 0.000000 44 H 5.806684 4.167879 9.291119 0.000000 45 H 11.654238 9.146126 2.249348 10.006673 0.000000 46 H 8.509539 8.080273 4.798977 7.538818 4.298493 47 H 13.206993 11.060157 4.700282 11.197275 2.451451 48 H 10.551831 10.217363 6.348166 9.072717 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741427 0.0622862 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2519931745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3415. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2246 2055. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3415. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3206 616. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000379 -0.000003117 -0.000002142 2 9 0.000000334 -0.000002290 -0.000000807 3 9 -0.000000143 0.000001428 -0.000000214 4 8 -0.000000108 0.000001468 0.000000550 5 7 0.000000011 -0.000000985 0.000002964 6 7 0.000000193 -0.000000193 -0.000001372 7 7 -0.000000107 0.000000319 0.000003628 8 7 -0.000000033 -0.000001145 0.000005272 9 7 -0.000000296 0.000002404 -0.000000004 10 6 -0.000000028 0.000000046 0.000000096 11 6 0.000000053 -0.000000358 -0.000001669 12 6 0.000000099 -0.000001349 0.000001356 13 6 -0.000000069 0.000000437 -0.000000062 14 6 -0.000000020 0.000001045 -0.000002884 15 6 0.000000193 -0.000001132 -0.000001525 16 6 0.000000030 -0.000000818 -0.000000353 17 6 -0.000000239 0.000001985 0.000000341 18 6 0.000000088 -0.000001178 -0.000001502 19 6 0.000000170 -0.000000461 -0.000000439 20 6 -0.000000331 0.000002345 0.000000274 21 6 0.000000023 -0.000001835 0.000003869 22 6 0.000000455 -0.000002866 -0.000001837 23 6 -0.000000148 0.000001146 -0.000000244 24 6 0.000000125 -0.000000437 -0.000001150 25 6 -0.000000263 0.000000257 0.000005219 26 6 0.000000225 -0.000001366 -0.000001236 27 6 -0.000000124 0.000001217 -0.000000805 28 6 0.000000104 -0.000000684 -0.000000782 29 6 -0.000000355 0.000001934 -0.000000494 30 6 -0.000000161 0.000001029 -0.000000567 31 6 -0.000000062 0.000001856 -0.000000304 32 1 0.000000227 -0.000001318 -0.000002142 33 1 0.000000118 -0.000001493 0.000001429 34 1 0.000000261 -0.000002498 0.000000881 35 1 -0.000000155 0.000002079 -0.000002437 36 1 -0.000000076 0.000001587 -0.000002906 37 1 0.000000048 0.000000739 -0.000004090 38 1 -0.000000262 0.000001588 0.000001780 39 1 -0.000000373 0.000002933 0.000000648 40 1 0.000000182 -0.000001439 -0.000000843 41 1 -0.000000449 0.000003581 0.000000510 42 1 0.000000249 -0.000003006 0.000003417 43 1 0.000000507 -0.000003829 -0.000002024 44 1 -0.000000348 0.000001166 0.000006061 45 1 0.000000399 -0.000002628 -0.000001617 46 1 -0.000000180 0.000001911 -0.000000632 47 1 0.000000225 -0.000001334 -0.000001057 48 1 -0.000000369 0.000003256 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006061 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000032 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 65 DE= 0.00D+00 DEPred=-2.67D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 ITU= 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00039 0.00200 0.00330 0.00373 0.00513 Eigenvalues --- 0.00531 0.00986 0.01268 0.01368 0.01485 Eigenvalues --- 0.01788 0.01814 0.01853 0.01969 0.02061 Eigenvalues --- 0.02114 0.02131 0.02148 0.02162 0.02170 Eigenvalues --- 0.02177 0.02189 0.02199 0.02218 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02283 0.02356 Eigenvalues --- 0.02456 0.02505 0.02921 0.03781 0.04136 Eigenvalues --- 0.04749 0.04902 0.05149 0.05530 0.05591 Eigenvalues --- 0.05639 0.05723 0.05933 0.06009 0.06606 Eigenvalues --- 0.06792 0.07930 0.08912 0.09275 0.12398 Eigenvalues --- 0.13673 0.14990 0.15001 0.15909 0.15934 Eigenvalues --- 0.15991 0.16000 0.16006 0.16006 0.16008 Eigenvalues --- 0.16056 0.16107 0.16257 0.16457 0.17173 Eigenvalues --- 0.17824 0.18468 0.19665 0.20696 0.21827 Eigenvalues --- 0.22452 0.22555 0.23018 0.23467 0.23916 Eigenvalues --- 0.23977 0.24283 0.24605 0.24707 0.24970 Eigenvalues --- 0.25069 0.25719 0.25872 0.26254 0.26774 Eigenvalues --- 0.27445 0.28468 0.29266 0.30383 0.31698 Eigenvalues --- 0.32037 0.32861 0.33569 0.34359 0.34440 Eigenvalues --- 0.34511 0.34549 0.34613 0.34833 0.35176 Eigenvalues --- 0.35379 0.35398 0.35464 0.35478 0.35515 Eigenvalues --- 0.35563 0.35617 0.35862 0.35967 0.36362 Eigenvalues --- 0.38275 0.40854 0.41163 0.41762 0.42197 Eigenvalues --- 0.42840 0.43303 0.44607 0.45397 0.45672 Eigenvalues --- 0.46372 0.47011 0.47106 0.47535 0.47620 Eigenvalues --- 0.47725 0.48464 0.49907 0.51422 0.51991 Eigenvalues --- 0.53248 0.54428 0.55387 0.56598 0.61061 Eigenvalues --- 0.63008 0.65336 1.25428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.32711956D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48433 0.51567 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 0.00000 -0.00000 0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 -0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 0.00000 1.92018 A19 1.89867 -0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 0.00000 0.00000 1.90527 A27 2.14809 -0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 -0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 -0.00000 0.00000 2.09188 A45 1.99993 -0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 -0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 0.00000 -0.00000 0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 0.00000 -0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 0.00000 -0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 -0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72555 -0.00000 -0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 -0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11946 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03299 0.00000 -0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 -0.00000 0.00000 0.00000 0.00000 -0.92453 D31 1.24659 0.00000 0.00000 0.00000 0.00001 1.24660 D32 -2.98885 -0.00000 0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 0.00000 0.00000 -2.99463 D34 -0.82351 0.00000 0.00000 0.00000 0.00000 -0.82350 D35 1.22423 0.00000 0.00000 0.00000 0.00000 1.22424 D36 1.17167 0.00000 0.00000 0.00000 0.00000 1.17167 D37 -2.94039 0.00000 0.00000 0.00000 0.00001 -2.94038 D38 -0.89265 0.00000 0.00000 0.00000 0.00000 -0.89264 D39 1.15747 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 -0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 -0.00000 0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 -0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01309 -0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92718 -0.00000 0.00000 0.00000 0.00001 1.92719 D64 -1.24575 0.00000 0.00000 0.00000 0.00001 -1.24574 D65 -2.17267 -0.00000 0.00000 0.00001 0.00001 -2.17266 D66 0.93758 0.00000 0.00001 0.00001 0.00001 0.93760 D67 -0.11052 0.00000 0.00000 0.00001 0.00001 -0.11051 D68 2.99973 0.00000 0.00001 0.00001 0.00001 2.99974 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 -0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12052 -0.00000 -0.00001 -0.00000 -0.00001 -3.12054 D90 0.02139 -0.00000 -0.00001 -0.00000 -0.00001 0.02138 D91 0.01995 -0.00000 -0.00001 -0.00000 -0.00001 0.01994 D92 -3.12132 -0.00000 -0.00001 -0.00000 -0.00001 -3.12133 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D102 0.00199 0.00000 -0.00000 0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 0.00000 -0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 -0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.250514D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713799 2.562421 2 9 0 -3.569246 -1.143957 1.731352 3 9 0 -7.010176 -1.112386 -1.438989 4 8 0 -0.873668 0.291266 -1.258022 5 7 0 -2.131460 2.040654 0.731690 6 7 0 1.550470 -1.017448 0.229470 7 7 0 -1.824192 2.743502 -0.380967 8 7 0 -3.485727 3.761326 0.752645 9 7 0 8.661933 0.927566 -1.671001 10 6 0 -1.561456 -0.209441 -0.138604 11 6 0 -0.886587 -1.561876 0.255931 12 6 0 -1.438696 0.801548 1.026232 13 6 0 -3.038262 -0.457415 -0.476343 14 6 0 -0.805194 -2.513045 -0.941187 15 6 0 0.478582 -1.382901 0.865902 16 6 0 -3.968997 -0.908059 0.461433 17 6 0 -3.519369 -0.241669 -1.770111 18 6 0 2.652343 -0.968161 1.054877 19 6 0 -5.304112 -1.135603 0.170115 20 6 0 -4.850935 -0.455911 -2.113842 21 6 0 -3.122950 2.659233 1.391456 22 6 0 2.404348 -1.315424 2.360716 23 6 0 -5.722302 -0.899857 -1.131286 24 6 0 3.949163 -0.565486 0.491104 25 6 0 -2.666637 3.762963 -0.324942 26 6 0 5.113451 -0.519676 1.274031 27 6 0 4.034988 -0.215429 -0.865043 28 6 0 6.325587 -0.136966 0.724162 29 6 0 5.242172 0.168898 -1.426832 30 6 0 6.397471 0.210541 -0.633507 31 6 0 7.645516 0.605719 -1.205344 32 1 0 -1.526745 -2.011921 1.020653 33 1 0 -0.380790 1.026749 1.183412 34 1 0 -1.859956 0.400829 1.948003 35 1 0 -0.152250 -2.099664 -1.711251 36 1 0 -1.796761 -2.677394 -1.370577 37 1 0 -0.403622 -3.479059 -0.624245 38 1 0 -1.072805 1.246456 -1.314455 39 1 0 -2.815694 0.097136 -2.521986 40 1 0 -5.988983 -1.484009 0.933929 41 1 0 -5.210757 -0.284929 -3.122151 42 1 0 -3.536277 2.282157 2.316578 43 1 0 3.087456 -1.360536 3.196787 44 1 0 -2.681032 4.529534 -1.087694 45 1 0 5.079864 -0.785921 2.325183 46 1 0 3.137081 -0.249171 -1.471466 47 1 0 7.218662 -0.105721 1.339037 48 1 0 5.296503 0.437574 -2.476496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753217 4.678896 0.000000 4 O 4.610607 4.273448 6.297597 0.000000 5 N 5.075409 3.634323 6.201240 2.932807 0.000000 6 N 2.562361 5.336960 8.722238 3.130784 4.812570 7 N 5.930092 4.755990 6.548413 2.772397 1.351449 8 N 7.155947 5.002664 6.401412 4.786121 2.189792 9 N 9.352613 12.863473 15.806019 9.565726 11.113470 10 C 3.861224 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672115 2.970089 6.386068 2.407791 1.449849 13 C 5.017565 2.372172 4.139056 2.420126 2.919243 14 C 3.916351 4.081280 6.380553 2.822983 5.029283 15 C 1.749924 4.146203 7.840102 3.023651 4.307095 16 C 5.229512 1.352089 3.591953 3.738444 3.484894 17 C 6.259355 3.616193 3.612967 2.746996 3.659822 18 C 2.537978 6.260726 9.980203 4.400955 5.660582 19 C 6.536788 2.333944 2.345295 4.868713 4.524345 20 C 7.405308 4.111162 2.355570 4.136345 4.661055 21 C 5.958777 3.844342 6.111224 4.205505 1.342007 22 C 1.711966 6.009103 10.154421 5.140244 5.872866 23 C 7.497861 3.590255 1.341071 4.994406 5.001143 24 C 3.979085 7.641945 11.141431 5.201266 6.619958 25 C 7.072229 5.396380 6.623931 4.017220 2.090271 26 C 4.702262 8.717115 12.437610 6.550917 7.703128 27 C 4.977247 8.088746 11.096378 4.950361 6.757556 28 C 6.077373 9.996808 13.545230 7.479418 8.732911 29 C 6.294724 9.451920 12.319167 6.119393 7.907790 30 C 6.767011 10.332602 13.496813 7.298356 8.829256 31 C 8.191564 11.724181 14.757906 8.525148 10.069777 32 H 2.767124 2.330292 6.076761 3.305078 4.107621 33 H 3.270271 3.895953 7.443228 2.597010 2.072897 34 H 3.416080 2.314082 6.347150 3.356093 2.059650 35 H 4.385224 4.943759 6.933974 2.538189 5.198795 36 H 4.784490 3.887813 5.443678 3.110901 5.176054 37 H 3.821730 4.585053 7.064808 3.852008 5.940642 38 H 5.207867 4.606868 6.389994 0.977358 2.436845 39 H 6.469664 4.494333 4.497723 2.325243 3.851214 40 H 6.938358 2.570340 2.609920 5.841463 5.229209 41 H 8.360995 5.195092 2.599159 4.755767 5.453668 42 H 5.866374 3.475894 6.139640 4.881690 2.131596 43 H 2.446067 6.819537 11.113693 6.185812 6.699394 44 H 8.005360 6.397222 7.120124 4.610693 3.131567 45 H 4.432917 8.676861 12.666675 7.031659 7.907714 46 H 4.909960 7.485553 10.183959 4.052621 6.152620 47 H 6.775319 10.844851 14.532400 8.508121 9.612523 48 H 7.118628 9.940258 12.447214 6.291033 8.248452 6 7 8 9 10 6 N 0.000000 7 N 5.089767 0.000000 8 N 6.962304 2.254271 0.000000 9 N 7.613657 10.720104 12.707080 0.000000 10 C 3.236114 2.974499 4.501570 10.399937 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588689 2.428991 3.609082 10.455316 1.547260 13 C 4.676352 3.424752 4.416833 11.842294 1.535094 14 C 3.025955 5.383632 7.030083 10.099353 2.553951 15 C 1.299056 4.887193 6.495510 8.873633 2.558866 16 C 5.525422 4.317837 4.703351 12.940524 2.577666 17 C 5.504854 3.703321 4.731743 12.237689 2.548779 18 C 1.377625 5.989779 7.754695 6.865811 4.444790 19 C 6.855858 5.240324 5.256024 14.237162 3.867889 20 C 6.839914 4.732892 5.278790 13.590721 3.844865 21 C 6.058799 2.198944 1.324499 12.298812 3.606749 22 C 2.315191 6.470878 7.940546 7.774517 4.816368 23 C 7.399912 5.388163 5.502554 14.509892 4.332982 24 C 2.454883 6.711300 8.606236 5.395748 5.557898 25 C 6.398726 1.323689 1.353553 11.755333 4.127486 26 C 3.746161 7.843357 9.620015 4.833160 6.829800 27 C 2.830905 6.581763 8.659830 4.833696 5.643398 28 C 4.880749 8.714201 10.557432 3.511202 7.934422 29 C 4.216564 7.593150 9.686685 3.511404 6.934841 30 C 5.074062 8.606708 10.592785 2.591969 7.985351 31 C 6.468612 9.742950 11.734400 1.163411 9.304340 32 H 3.329294 4.966595 6.102444 10.940509 2.143366 33 H 2.969598 2.734581 4.159820 9.483056 2.160987 34 H 4.073803 3.303558 3.919815 11.139335 2.194416 35 H 2.799436 5.293515 7.178723 9.319633 2.834082 36 H 4.064421 5.510553 6.986973 11.066628 2.768378 37 H 3.256813 6.387290 7.988640 10.134018 3.502403 38 H 3.793486 1.917584 4.052119 9.746483 1.934177 39 H 5.279790 3.545460 4.959682 11.539051 2.710647 40 H 7.586652 6.078345 5.814868 15.074836 4.730523 41 H 7.581829 5.306063 5.861908 14.000982 4.714302 42 H 6.412364 3.228129 2.153226 12.904728 4.016951 43 H 3.359316 7.332649 8.684125 7.746325 5.836286 44 H 7.099967 2.103223 2.150471 11.915421 4.961059 45 H 4.111233 8.212555 9.824443 5.633536 7.107018 46 H 2.449646 5.895720 8.055579 5.652301 4.884091 47 H 5.847289 9.635855 11.396572 3.494429 8.904193 48 H 4.844802 7.772570 9.929866 3.495001 7.274336 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814835 4.491105 17 C 3.574819 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457498 5.915106 4.280830 2.221027 19 C 4.438874 4.407600 2.451923 4.834522 5.829651 20 C 4.749214 4.804648 2.442783 4.687744 6.175916 21 C 4.910040 2.533988 3.634465 6.129085 5.439309 22 C 3.914219 4.586001 6.197345 4.757943 2.438770 23 C 5.074128 5.089101 2.797995 5.178461 6.532461 24 C 4.942932 5.584279 7.054909 5.333700 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174396 6.688622 8.337752 6.626543 4.732203 27 C 5.224118 5.879828 7.088054 5.358377 4.123978 28 C 7.366482 7.826630 9.445928 7.698518 5.979960 29 C 6.587029 7.145051 8.358306 6.633197 5.509673 30 C 7.549176 8.031783 9.460651 7.706554 6.310352 31 C 8.923596 9.356344 10.761264 9.011713 7.720726 32 H 1.094141 2.814853 2.634800 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150203 2.577935 34 H 2.768170 1.089816 2.828858 4.236816 3.133910 35 H 2.167550 4.191156 3.542745 1.090972 2.748348 36 H 2.172171 4.239804 2.696162 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732879 3.787453 3.751570 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147833 5.092878 3.427757 5.607731 6.468713 41 H 5.633869 5.711214 3.427796 5.397230 7.034109 42 H 5.103304 2.873507 3.943815 6.408261 5.626384 43 H 4.947948 5.465525 7.199439 5.796881 3.498535 44 H 6.490811 4.462057 5.036965 7.289592 6.982592 45 H 6.362582 6.833663 8.594209 6.948816 4.863917 46 H 4.571324 5.317917 6.258474 4.576883 3.717022 47 H 8.305936 8.710386 10.422273 8.681987 6.876317 48 H 7.049436 7.600294 8.617999 6.949391 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648152 6.826300 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161027 2.425656 0.000000 21 C 3.782368 4.309046 6.828271 4.544219 4.997716 22 C 6.662788 7.301171 1.373794 8.015699 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925623 7.810053 1.470282 9.276378 9.178207 25 C 4.912532 4.341974 7.251136 5.585455 5.076437 26 C 9.126994 9.158038 2.511219 10.493981 10.524768 27 C 8.142668 7.608426 2.482822 9.441243 8.976467 28 C 10.326764 10.156550 3.780605 11.685639 11.535624 29 C 9.464196 8.777870 3.762844 10.745979 10.135738 30 C 10.483979 9.992000 4.273870 11.806141 11.364955 31 C 11.830746 11.211229 5.702409 13.138377 12.574327 32 H 2.737852 3.859107 4.307596 3.969868 4.826641 33 H 4.140044 4.492533 3.632641 5.471895 5.749118 34 H 2.893291 4.121993 4.799234 4.169380 5.116497 35 H 4.550608 3.846180 4.098476 5.568719 4.994161 36 H 3.347449 3.009944 5.347787 4.129451 3.849079 37 H 4.527763 4.636980 4.296857 5.489772 5.580047 38 H 4.022889 2.899623 4.939128 5.077609 4.220349 39 H 3.352806 1.084095 6.620289 3.867723 2.148173 40 H 2.152978 3.867071 8.657554 1.083442 3.411898 41 H 3.843479 2.165798 8.929877 3.401673 1.084156 42 H 3.715681 4.803228 7.103201 4.406090 5.371588 43 H 7.581584 8.340987 2.220599 8.923551 9.593705 44 H 5.798798 4.892124 7.953624 6.368392 5.533183 45 H 9.239608 9.540149 2.745860 10.611011 10.882767 46 H 7.393685 6.663150 2.671016 8.644900 8.016470 47 H 11.250673 11.179919 4.655730 12.619308 12.558670 48 H 9.812830 8.870171 4.630147 11.038681 10.193151 21 22 23 24 25 21 C 0.000000 22 C 6.876655 0.000000 23 C 5.078187 8.854898 0.000000 24 C 7.824592 2.538564 9.812298 0.000000 25 C 2.091044 7.662746 5.632865 7.947970 0.000000 26 C 8.829358 3.025449 11.106018 1.403795 9.023718 27 C 8.036887 3.778161 9.784888 1.403225 7.812240 28 C 9.876176 4.409443 12.213776 2.425971 9.857492 29 C 9.171684 4.960038 11.020403 2.426864 8.756753 30 C 10.036682 5.219097 12.180709 2.803780 9.740276 31 C 11.265884 6.624003 13.452539 4.232337 10.820526 32 H 4.950257 4.211220 4.844608 5.688424 6.038151 33 H 3.198082 3.824764 6.131997 4.665083 3.871317 34 H 2.646750 4.615208 5.107986 6.066481 4.137748 35 H 6.410846 4.871565 5.727248 4.901598 6.527970 36 H 6.153632 5.781593 4.315874 6.398567 6.582418 37 H 7.009738 4.634221 5.932768 5.355338 7.593267 38 H 3.677089 5.671041 5.124260 5.635898 3.138828 39 H 4.687619 7.285941 3.372894 7.435124 4.276390 40 H 5.058649 8.515407 2.162745 9.990322 6.336675 41 H 5.779246 9.439999 2.145544 9.850810 5.539166 42 H 1.081145 6.945183 5.176069 8.214210 3.150664 43 H 7.614913 1.080595 9.826305 2.948789 8.471269 44 H 3.136799 8.480339 6.223304 8.509484 1.081494 45 H 8.945786 2.727640 11.342264 2.165853 9.366097 46 H 7.472826 4.044677 8.889757 2.147374 7.148069 47 H 10.704983 5.068020 13.198549 3.408812 10.744984 48 H 9.528064 5.902219 11.180893 3.410001 8.893762 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520930 8.394569 33 H 5.708444 5.023771 6.822070 6.258353 7.064858 34 H 7.066115 6.560744 8.293981 7.866608 8.653641 35 H 6.255868 4.668980 7.193455 5.858930 7.028330 36 H 7.707187 6.350286 8.764373 7.592833 8.719454 37 H 6.542132 5.514574 7.633481 6.769544 7.737448 38 H 6.934641 5.331850 7.797821 6.407237 7.572439 39 H 8.812578 7.055140 9.703364 8.132263 9.405404 40 H 11.149424 10.262826 12.389801 11.595005 12.599706 41 H 11.223671 9.517519 12.161547 10.599235 11.882331 42 H 9.151774 8.583979 10.278341 9.774464 10.567589 43 H 2.916966 4.325222 4.253997 5.325393 5.300531 44 H 9.582601 8.226127 10.304281 9.050266 10.063757 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384808 3.251649 0.000000 34 H 10.016964 2.606218 1.778850 0.000000 35 H 8.269232 3.059450 4.266821 4.749617 0.000000 36 H 9.998136 2.496746 4.716832 4.526856 1.776020 37 H 9.044982 2.473780 4.854941 4.877592 1.774120 38 H 8.742514 4.034329 2.601248 3.460971 3.493049 39 H 10.555998 4.319699 4.530221 4.581098 3.546428 40 H 13.958618 4.494194 6.149632 4.650788 6.437660 41 H 13.028858 5.806657 6.602042 6.115930 5.556293 42 H 11.842587 4.914951 3.580113 2.546624 6.846561 43 H 6.634818 5.143026 4.667069 5.398032 5.927128 44 H 11.047522 6.969085 4.766397 5.189973 7.122487 45 H 4.580812 6.844864 5.865847 7.050655 6.737487 46 H 4.596481 5.573977 4.588221 6.089799 3.781735 47 H 2.676233 8.956401 7.684945 9.113108 8.222555 48 H 2.676185 8.049024 6.780392 8.413825 6.059049 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990471 4.822312 0.000000 39 H 3.172063 4.712608 2.411790 0.000000 40 H 4.930481 6.132242 6.056358 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300607 42 H 6.420138 7.187042 4.508410 5.357728 4.702286 43 H 6.815460 5.592499 6.667494 8.347235 9.355080 44 H 7.266482 8.339001 3.662842 4.660631 7.154872 45 H 8.032700 6.783858 7.431880 9.306700 11.177759 46 H 5.499931 4.866881 4.470424 6.054671 9.518182 47 H 9.758758 8.563475 8.810098 10.753462 13.285544 48 H 7.825629 7.159767 6.524776 8.119464 11.945111 41 42 43 44 45 41 H 0.000000 42 H 6.242883 0.000000 43 H 10.485525 7.610376 0.000000 44 H 5.806684 4.167878 9.291133 0.000000 45 H 11.654240 9.146095 2.249348 10.006662 0.000000 46 H 8.509550 8.080260 4.798977 7.538816 4.298494 47 H 13.206997 11.060120 4.700283 11.197256 2.451451 48 H 10.551842 10.217340 6.348167 9.072704 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741426 0.0622864 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2522049074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 364 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1449 725. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000480 -0.000003148 -0.000002081 2 9 0.000000299 -0.000002329 -0.000000711 3 9 -0.000000154 0.000001434 -0.000000235 4 8 -0.000000234 0.000001489 0.000000624 5 7 -0.000000010 -0.000000996 0.000002909 6 7 0.000000041 -0.000000270 -0.000001370 7 7 -0.000000188 0.000000357 0.000003829 8 7 -0.000000105 -0.000001094 0.000005277 9 7 -0.000000300 0.000002401 -0.000000001 10 6 -0.000000020 0.000000090 0.000000096 11 6 0.000000112 -0.000000382 -0.000001687 12 6 0.000000119 -0.000001344 0.000001296 13 6 -0.000000038 0.000000423 0.000000002 14 6 -0.000000028 0.000001117 -0.000002845 15 6 0.000000174 -0.000001042 -0.000001698 16 6 0.000000114 -0.000000732 -0.000000529 17 6 -0.000000229 0.000001995 0.000000360 18 6 0.000000233 -0.000001213 -0.000001432 19 6 0.000000037 -0.000000476 -0.000000538 20 6 -0.000000278 0.000002361 0.000000259 21 6 0.000000132 -0.000001929 0.000003831 22 6 0.000000383 -0.000002795 -0.000001847 23 6 -0.000000129 0.000001091 -0.000000104 24 6 0.000000092 -0.000000453 -0.000001160 25 6 -0.000000169 0.000000253 0.000005054 26 6 0.000000192 -0.000001358 -0.000001285 27 6 -0.000000124 0.000001210 -0.000000698 28 6 0.000000111 -0.000000618 -0.000001020 29 6 -0.000000184 0.000001965 -0.000000431 30 6 -0.000000106 0.000001028 -0.000000537 31 6 -0.000000198 0.000001796 -0.000000255 32 1 0.000000248 -0.000001358 -0.000002129 33 1 0.000000121 -0.000001498 0.000001435 34 1 0.000000272 -0.000002494 0.000000868 35 1 -0.000000161 0.000002065 -0.000002439 36 1 -0.000000079 0.000001576 -0.000002912 37 1 0.000000068 0.000000718 -0.000004103 38 1 -0.000000241 0.000001523 0.000001807 39 1 -0.000000375 0.000002957 0.000000644 40 1 0.000000210 -0.000001438 -0.000000839 41 1 -0.000000445 0.000003582 0.000000522 42 1 0.000000229 -0.000003024 0.000003421 43 1 0.000000531 -0.000003808 -0.000002002 44 1 -0.000000368 0.000001215 0.000006067 45 1 0.000000358 -0.000002666 -0.000001576 46 1 -0.000000209 0.000001927 -0.000000654 47 1 0.000000194 -0.000001355 -0.000001070 48 1 -0.000000379 0.000003250 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000016 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 66 DE= -3.14D-11 DEPred=-4.25D-12 R= 7.38D+00 Trust test= 7.38D+00 RLast= 4.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00044 0.00198 0.00327 0.00363 0.00511 Eigenvalues --- 0.00532 0.00986 0.01264 0.01369 0.01484 Eigenvalues --- 0.01786 0.01812 0.01849 0.01968 0.02061 Eigenvalues --- 0.02114 0.02131 0.02148 0.02162 0.02170 Eigenvalues --- 0.02178 0.02189 0.02199 0.02218 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02284 0.02353 Eigenvalues --- 0.02455 0.02504 0.02918 0.03781 0.04113 Eigenvalues --- 0.04747 0.04902 0.05149 0.05531 0.05591 Eigenvalues --- 0.05640 0.05726 0.05933 0.06019 0.06606 Eigenvalues --- 0.06794 0.07930 0.08912 0.09275 0.12397 Eigenvalues --- 0.13655 0.14985 0.14991 0.15905 0.15933 Eigenvalues --- 0.15990 0.16000 0.16006 0.16006 0.16008 Eigenvalues --- 0.16056 0.16106 0.16252 0.16453 0.17174 Eigenvalues --- 0.17816 0.18460 0.19660 0.20688 0.21820 Eigenvalues --- 0.22450 0.22553 0.23037 0.23468 0.23916 Eigenvalues --- 0.23970 0.24280 0.24605 0.24706 0.24970 Eigenvalues --- 0.25068 0.25719 0.25874 0.26257 0.26791 Eigenvalues --- 0.27448 0.28475 0.29266 0.30335 0.31692 Eigenvalues --- 0.32042 0.32859 0.33570 0.34363 0.34440 Eigenvalues --- 0.34511 0.34550 0.34612 0.34833 0.35177 Eigenvalues --- 0.35379 0.35398 0.35463 0.35479 0.35515 Eigenvalues --- 0.35562 0.35616 0.35862 0.35966 0.36362 Eigenvalues --- 0.38278 0.40843 0.41175 0.41753 0.42191 Eigenvalues --- 0.42837 0.43304 0.44589 0.45387 0.45667 Eigenvalues --- 0.46367 0.47015 0.47105 0.47535 0.47621 Eigenvalues --- 0.47723 0.48468 0.49880 0.51433 0.52001 Eigenvalues --- 0.53246 0.54453 0.55382 0.56600 0.61058 Eigenvalues --- 0.62987 0.65336 1.25426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-4.31110828D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.43947504D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 -0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 -0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D5 -2.80482 -0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72555 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 -0.00000 -0.00000 -3.11946 D13 2.12778 -0.00000 0.00000 -0.00001 -0.00001 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00001 -0.00001 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00001 -0.00001 -0.01047 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24659 D32 -2.98885 -0.00000 0.00000 -0.00001 -0.00001 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00001 -0.00001 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82351 D35 1.22424 -0.00000 0.00000 -0.00001 -0.00001 1.22423 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00001 1.17166 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89264 -0.00000 0.00000 -0.00001 -0.00001 -0.89265 D39 1.15748 -0.00000 0.00000 -0.00000 -0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01310 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 -0.00001 -0.00001 1.92717 D64 -1.24574 -0.00000 0.00000 -0.00001 -0.00001 -1.24576 D65 -2.17266 -0.00000 0.00000 -0.00001 -0.00001 -2.17267 D66 0.93760 -0.00000 0.00000 -0.00001 -0.00001 0.93758 D67 -0.11051 -0.00000 0.00000 -0.00001 -0.00001 -0.11053 D68 2.99974 -0.00000 0.00000 -0.00001 -0.00001 2.99973 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12054 0.00000 0.00000 0.00000 0.00000 -3.12053 D90 0.02138 0.00000 0.00000 0.00000 0.00000 0.02138 D91 0.01994 0.00000 0.00000 0.00000 0.00000 0.01994 D92 -3.12133 -0.00000 0.00000 0.00000 0.00000 -3.12133 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 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 0.000019 0.000004 NO Predicted change in Energy=-2.345159D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751644 -1.713766 2.562430 2 9 0 -3.569252 -1.143972 1.731345 3 9 0 -7.010167 -1.112399 -1.439015 4 8 0 -0.873666 0.291281 -1.258007 5 7 0 -2.131478 2.040655 0.731704 6 7 0 1.550474 -1.017444 0.229471 7 7 0 -1.824203 2.743511 -0.380946 8 7 0 -3.485755 3.761318 0.752655 9 7 0 8.661945 0.927519 -1.671022 10 6 0 -1.561457 -0.209434 -0.138596 11 6 0 -0.886584 -1.561867 0.255937 12 6 0 -1.438708 0.801552 1.026245 13 6 0 -3.038260 -0.457413 -0.476343 14 6 0 -0.805187 -2.513034 -0.941183 15 6 0 0.478585 -1.382888 0.865907 16 6 0 -3.968998 -0.908068 0.461424 17 6 0 -3.519362 -0.241661 -1.770112 18 6 0 2.652347 -0.968148 1.054878 19 6 0 -5.304111 -1.135618 0.170098 20 6 0 -4.850925 -0.455907 -2.113851 21 6 0 -3.122978 2.659223 1.391464 22 6 0 2.404351 -1.315395 2.360721 23 6 0 -5.722295 -0.899866 -1.131303 24 6 0 3.949168 -0.565484 0.491101 25 6 0 -2.666655 3.762966 -0.324924 26 6 0 5.113457 -0.519670 1.274027 27 6 0 4.034995 -0.215442 -0.865050 28 6 0 6.325594 -0.136972 0.724153 29 6 0 5.242180 0.168873 -1.426843 30 6 0 6.397480 0.210519 -0.633519 31 6 0 7.645526 0.605684 -1.205360 32 1 0 -1.526739 -2.011917 1.020658 33 1 0 -0.380805 1.026757 1.183432 34 1 0 -1.859972 0.400827 1.948012 35 1 0 -0.152247 -2.099647 -1.711248 36 1 0 -1.796754 -2.677388 -1.370571 37 1 0 -0.403608 -3.479046 -0.624244 38 1 0 -1.072805 1.246471 -1.314436 39 1 0 -2.815685 0.097152 -2.521981 40 1 0 -5.988983 -1.484032 0.933907 41 1 0 -5.210743 -0.284921 -3.122162 42 1 0 -3.536312 2.282140 2.316578 43 1 0 3.087458 -1.360497 3.196793 44 1 0 -2.681047 4.529542 -1.087671 45 1 0 5.079868 -0.785903 2.325182 46 1 0 3.137087 -0.249187 -1.471473 47 1 0 7.218669 -0.105725 1.339028 48 1 0 5.296512 0.437536 -2.476511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753223 4.678896 0.000000 4 O 4.610596 4.273448 6.297596 0.000000 5 N 5.075394 3.634326 6.201240 2.932806 0.000000 6 N 2.562361 5.336968 8.722237 3.130784 4.812585 7 N 5.930073 4.755995 6.548417 2.772398 1.351449 8 N 7.155934 5.002667 6.401407 4.786119 2.189792 9 N 9.352613 12.863489 15.806017 9.565734 11.113511 10 C 3.861217 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369706 2.392979 3.841130 12 C 3.672102 2.970092 6.386067 2.407791 1.449849 13 C 5.017563 2.372172 4.139056 2.420126 2.919242 14 C 3.916358 4.081273 6.380547 2.822986 5.029282 15 C 1.749924 4.146209 7.840103 3.023646 4.307097 16 C 5.229515 1.352089 3.591953 3.738443 3.484896 17 C 6.259353 3.616193 3.612967 2.746995 3.659818 18 C 2.537978 6.260736 9.980204 4.400951 5.660593 19 C 6.536794 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661052 21 C 5.958766 3.844343 6.111217 4.205502 1.342007 22 C 1.711966 6.009112 10.154424 5.140234 5.872862 23 C 7.497865 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641956 11.141431 5.201265 6.619978 25 C 7.072212 5.396384 6.623932 4.017219 2.090271 26 C 4.702261 8.717128 12.437611 6.550915 7.703146 27 C 4.977247 8.088758 11.096376 4.950367 6.757587 28 C 6.077373 9.996822 13.545230 7.479419 8.732936 29 C 6.294724 9.451934 12.319164 6.119401 7.907827 30 C 6.767010 10.332617 13.496811 7.298361 8.829289 31 C 8.191564 11.724197 14.757904 8.525155 10.069815 32 H 2.767126 2.330292 6.076767 3.305078 4.107620 33 H 3.270251 3.895955 7.443228 2.597011 2.072897 34 H 3.416072 2.314084 6.347149 3.356093 2.059650 35 H 4.385231 4.943752 6.933962 2.538190 5.198795 36 H 4.784496 3.887801 5.443670 3.110909 5.176054 37 H 3.821742 4.585048 7.064806 3.852009 5.940642 38 H 5.207851 4.606870 6.389996 0.977358 2.436843 39 H 6.469660 4.494334 4.497723 2.325242 3.851209 40 H 6.938366 2.570340 2.609920 5.841463 5.229211 41 H 8.360995 5.195092 2.599159 4.755766 5.453665 42 H 5.866367 3.475892 6.139629 4.881686 2.131596 43 H 2.446067 6.819546 11.113698 6.185800 6.699387 44 H 8.005342 6.397227 7.120128 4.610693 3.131567 45 H 4.432916 8.676873 12.666677 7.031653 7.907725 46 H 4.909960 7.485564 10.183956 4.052631 6.152654 47 H 6.775318 10.844866 14.532401 8.508120 9.612546 48 H 7.118628 9.940271 12.447210 6.291045 8.248495 6 7 8 9 10 6 N 0.000000 7 N 5.089777 0.000000 8 N 6.962319 2.254271 0.000000 9 N 7.613657 10.720141 12.707134 0.000000 10 C 3.236120 2.974500 4.501569 10.399949 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588705 2.428991 3.609082 10.455348 1.547260 13 C 4.676354 3.424755 4.416829 11.842301 1.535094 14 C 3.025948 5.383635 7.030080 10.099340 2.553951 15 C 1.299056 4.887191 6.495512 8.873634 2.558865 16 C 5.525426 4.317842 4.703350 12.940534 2.577666 17 C 5.504853 3.703322 4.731736 12.237689 2.548778 18 C 1.377625 5.989783 7.754707 6.865811 4.444792 19 C 6.855860 5.240329 5.256022 14.237168 3.867889 20 C 6.839912 4.732894 5.278782 13.590718 3.844864 21 C 6.058816 2.198944 1.324499 12.298863 3.606747 22 C 2.315191 6.470867 7.940544 7.774516 4.816365 23 C 7.399912 5.388167 5.502549 14.509893 4.332982 24 C 2.454883 6.711314 8.606260 5.395748 5.557903 25 C 6.398738 1.323689 1.353553 11.755378 4.127486 26 C 3.746161 7.843367 9.620038 4.833161 6.829804 27 C 2.830906 6.581790 8.659866 4.833696 5.643408 28 C 4.880749 8.714219 10.557464 3.511202 7.934429 29 C 4.216565 7.593183 9.686730 3.511404 6.934853 30 C 5.074062 8.606736 10.592827 2.591969 7.985361 31 C 6.468612 9.742984 11.734449 1.163411 9.304351 32 H 3.329294 4.966595 6.102443 10.940508 2.143367 33 H 2.969619 2.734579 4.159821 9.483095 2.160987 34 H 4.073821 3.303558 3.919815 11.139369 2.194416 35 H 2.799431 5.293517 7.178719 9.319621 2.834081 36 H 4.064417 5.510558 6.986970 11.066617 2.768379 37 H 3.256801 6.387292 7.988639 10.133993 3.502403 38 H 3.793488 1.917585 4.052117 9.746499 1.934177 39 H 5.279787 3.545459 4.959672 11.539048 2.710647 40 H 7.586656 6.078351 5.814869 15.074844 4.730523 41 H 7.581826 5.306064 5.861897 14.000974 4.714302 42 H 6.412383 3.228129 2.153226 12.904782 4.016948 43 H 3.359316 7.332633 8.684120 7.746324 5.836282 44 H 7.099977 2.103223 2.150471 11.915466 4.961060 45 H 4.111233 8.212557 9.824457 5.633537 7.107019 46 H 2.449647 5.895752 8.055616 5.652301 4.884103 47 H 5.847289 9.635870 11.396603 3.494430 8.904199 48 H 4.844802 7.772612 9.929917 3.495001 7.274350 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527007 2.530084 0.000000 14 C 1.531156 3.906225 3.070549 0.000000 15 C 1.505915 2.910927 3.876382 2.488147 0.000000 16 C 3.157682 3.105509 1.395984 3.814829 4.491108 17 C 3.574820 3.638271 1.397084 3.634969 4.922862 18 C 3.676253 4.457509 5.915107 4.280826 2.221027 19 C 4.438874 4.407601 2.451923 4.834515 5.829653 20 C 4.749215 4.804647 2.442783 4.687741 6.175915 21 C 4.910039 2.533987 3.634460 6.129081 5.439313 22 C 3.914219 4.586000 6.197345 4.757945 2.438770 23 C 5.074129 5.089101 2.797996 5.178456 6.532462 24 C 4.942932 5.584298 7.054912 5.333693 3.585189 25 C 5.644457 3.479006 4.239412 6.575182 6.147392 26 C 6.174396 6.688639 8.337755 6.626538 4.732203 27 C 5.224118 5.879855 7.088059 5.358366 4.123978 28 C 7.366482 7.826651 9.445932 7.698510 5.979959 29 C 6.587029 7.145082 8.358312 6.633185 5.509674 30 C 7.549176 8.031810 9.460657 7.706543 6.310352 31 C 8.923596 9.356375 10.761270 9.011701 7.720726 32 H 1.094141 2.814851 2.634804 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150206 2.577937 34 H 2.768171 1.089816 2.828858 4.236815 3.133917 35 H 2.167550 4.191158 3.542738 1.090972 2.748349 36 H 2.172171 4.239804 2.696159 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718950 38 H 3.222966 2.410524 2.732880 3.787455 3.751564 39 H 3.767042 3.870678 2.131130 3.654325 4.951819 40 H 5.147833 5.092879 3.427757 5.607722 6.468716 41 H 5.633870 5.711212 3.427796 5.397228 7.034107 42 H 5.103302 2.873507 3.943807 6.408256 5.626390 43 H 4.947948 5.465521 7.199439 5.796885 3.498536 44 H 6.490812 4.462057 5.036967 7.289594 6.982590 45 H 6.362581 6.833673 8.594210 6.948812 4.863916 46 H 4.571324 5.317946 6.258479 4.576870 3.717023 47 H 8.305935 8.710406 10.422277 8.681980 6.876317 48 H 7.049436 7.600329 8.618006 6.949376 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648157 6.826297 0.000000 19 C 1.385344 2.783685 8.007253 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782366 4.309038 6.828286 4.544215 4.997707 22 C 6.662793 7.301168 1.373794 8.015705 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925629 7.810050 1.470282 9.276382 9.178204 25 C 4.912535 4.341971 7.251143 5.585458 5.076435 26 C 9.127001 9.158036 2.511219 10.493987 10.524766 27 C 8.142675 7.608425 2.482822 9.441247 8.976464 28 C 10.326772 10.156548 3.780605 11.685645 11.535622 29 C 9.464204 8.777869 3.762844 10.745984 10.135734 30 C 10.483987 9.992000 4.273870 11.806147 11.364952 31 C 11.830756 11.211229 5.702409 13.138383 12.574324 32 H 2.737855 3.859112 4.307596 3.969872 4.826647 33 H 4.140044 4.492532 3.632655 5.471896 5.749117 34 H 2.893292 4.121991 4.799250 4.169380 5.116496 35 H 4.550599 3.846172 4.098474 5.568708 4.994151 36 H 3.347438 3.009946 5.347784 4.129439 3.849078 37 H 4.527759 4.636981 4.296850 5.489769 5.580047 38 H 4.022891 2.899624 4.939124 5.077612 4.220350 39 H 3.352806 1.084095 6.620284 3.867723 2.148173 40 H 2.152978 3.867071 8.657560 1.083442 3.411898 41 H 3.843479 2.165798 8.929873 3.401672 1.084156 42 H 3.715675 4.803217 7.103221 4.406082 5.371575 43 H 7.581590 8.340983 2.220599 8.923558 9.593704 44 H 5.798803 4.892123 7.953628 6.368397 5.533184 45 H 9.239615 9.540146 2.745859 10.611018 10.882764 46 H 7.393691 6.663149 2.671016 8.644903 8.016466 47 H 11.250682 11.179917 4.655730 12.619315 12.558667 48 H 9.812838 8.870171 4.630147 11.038685 10.193147 21 22 23 24 25 21 C 0.000000 22 C 6.876657 0.000000 23 C 5.078180 8.854901 0.000000 24 C 7.824618 2.538564 9.812299 0.000000 25 C 2.091044 7.662737 5.632866 7.947987 0.000000 26 C 8.829383 3.025448 11.106020 1.403794 9.023733 27 C 8.036923 3.778161 9.784888 1.403225 7.812271 28 C 9.876209 4.409443 12.213777 2.425971 9.857516 29 C 9.171726 4.960037 11.020402 2.426864 8.756792 30 C 10.036724 5.219097 12.180709 2.803780 9.740311 31 C 11.265931 6.624002 13.452539 4.232337 10.820568 32 H 4.950255 4.211221 4.844614 5.688424 6.038151 33 H 3.198083 3.824759 6.131997 4.665107 3.871316 34 H 2.646750 4.615213 5.107986 6.066503 4.137748 35 H 6.410843 4.871568 5.727237 4.901592 6.527969 36 H 6.153627 5.781595 4.315867 6.398561 6.582421 37 H 7.009736 4.634224 5.932766 5.355324 7.593267 38 H 3.677087 5.671028 5.124262 5.635900 3.138828 39 H 4.687610 7.285935 3.372894 7.435119 4.276384 40 H 5.058647 8.515415 2.162745 9.990328 6.336680 41 H 5.779235 9.439996 2.145544 9.850805 5.539162 42 H 1.081145 6.945190 5.176057 8.214240 3.150664 43 H 7.614912 1.080595 9.826309 2.948789 8.471256 44 H 3.136799 8.480328 6.223308 8.509499 1.081494 45 H 8.945804 2.727640 11.342266 2.165852 9.366103 46 H 7.472863 4.044678 8.889756 2.147374 7.148103 47 H 10.705015 5.068020 13.198551 3.408812 10.745005 48 H 9.528113 5.902218 11.180891 3.410001 8.893809 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718333 2.452913 2.452739 1.428558 32 H 6.810521 6.141344 8.078519 7.520929 8.394568 33 H 5.708464 5.023806 6.822095 6.258392 7.064892 34 H 7.066136 6.560773 8.294007 7.866639 8.653671 35 H 6.255864 4.668970 7.193448 5.858918 7.028321 36 H 7.707182 6.350277 8.764366 7.592823 8.719445 37 H 6.542120 5.514553 7.633465 6.769520 7.737426 38 H 6.934640 5.331862 7.797824 6.407253 7.572450 39 H 8.812572 7.055136 9.703359 8.132260 9.405400 40 H 11.149432 10.262831 12.389809 11.595010 12.599714 41 H 11.223666 9.517512 12.161541 10.599228 11.882324 42 H 9.151805 8.584017 10.278380 9.774508 10.567634 43 H 2.916965 4.325221 4.253996 5.325393 5.300530 44 H 9.582612 8.226156 10.304301 9.050304 10.063789 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872975 2.146667 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794766 0.000000 33 H 8.384845 3.251645 0.000000 34 H 10.016997 2.606215 1.778850 0.000000 35 H 8.269221 3.059450 4.266827 4.749619 0.000000 36 H 9.998125 2.496745 4.716835 4.526853 1.776020 37 H 9.044959 2.473781 4.854943 4.877592 1.774119 38 H 8.742529 4.034329 2.601247 3.460970 3.493049 39 H 10.555995 4.319704 4.530220 4.581096 3.546423 40 H 13.958626 4.494197 6.149633 4.650788 6.437648 41 H 13.028851 5.806664 6.602040 6.115928 5.556283 42 H 11.842637 4.914947 3.580115 2.546624 6.846556 43 H 6.634818 5.143027 4.667060 5.398035 5.927132 44 H 11.047562 6.969086 4.766395 5.189974 7.122487 45 H 4.580813 6.844863 5.865857 7.050671 6.737486 46 H 4.596481 5.573977 4.588259 6.089828 3.781722 47 H 2.676233 8.956400 7.684968 9.113133 8.222550 48 H 2.676185 8.049023 6.780435 8.413859 6.059035 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990479 4.822313 0.000000 39 H 3.172072 4.712612 2.411790 0.000000 40 H 4.930467 6.132237 6.056360 4.951074 0.000000 41 H 4.521867 6.288924 4.768182 2.498499 4.300607 42 H 6.420128 7.187038 4.508408 5.357717 4.702279 43 H 6.815463 5.592505 6.667478 8.347228 9.355090 44 H 7.266487 8.339002 3.662843 4.660627 7.154879 45 H 8.032697 6.783851 7.431874 9.306692 11.177768 46 H 5.499921 4.866858 4.470442 6.054669 9.518186 47 H 9.758752 8.563460 8.810099 10.753456 13.285554 48 H 7.825617 7.159740 6.524798 8.119462 11.945115 41 42 43 44 45 41 H 0.000000 42 H 6.242869 0.000000 43 H 10.485523 7.610381 0.000000 44 H 5.806683 4.167879 9.291116 0.000000 45 H 11.654235 9.146120 2.249347 10.006664 0.000000 46 H 8.509543 8.080297 4.798977 7.538849 4.298493 47 H 13.206991 11.060159 4.700282 11.197274 2.451451 48 H 10.551835 10.217389 6.348166 9.072752 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741428 0.0622862 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2518045858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3056. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3528 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2776. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000364 -0.000003123 -0.000002150 2 9 0.000000312 -0.000002282 -0.000000851 3 9 -0.000000137 0.000001432 -0.000000210 4 8 -0.000000116 0.000001444 0.000000541 5 7 0.000000071 -0.000001093 0.000003008 6 7 0.000000167 -0.000000189 -0.000001342 7 7 -0.000000117 0.000000418 0.000003528 8 7 0.000000063 -0.000001180 0.000005188 9 7 -0.000000238 0.000002433 -0.000000026 10 6 0.000000034 0.000000040 0.000000078 11 6 0.000000084 -0.000000366 -0.000001659 12 6 0.000000121 -0.000001396 0.000001344 13 6 -0.000000036 0.000000459 -0.000000060 14 6 -0.000000015 0.000001051 -0.000002883 15 6 0.000000221 -0.000001119 -0.000001537 16 6 0.000000028 -0.000000852 -0.000000185 17 6 -0.000000307 0.000001993 0.000000239 18 6 0.000000080 -0.000001192 -0.000001540 19 6 0.000000141 -0.000000458 -0.000000457 20 6 -0.000000328 0.000002340 0.000000291 21 6 -0.000000089 -0.000001691 0.000003860 22 6 0.000000448 -0.000002859 -0.000001836 23 6 -0.000000131 0.000001157 -0.000000293 24 6 0.000000119 -0.000000447 -0.000001138 25 6 -0.000000337 0.000000269 0.000005301 26 6 0.000000255 -0.000001369 -0.000001235 27 6 -0.000000093 0.000001242 -0.000000839 28 6 0.000000114 -0.000000652 -0.000000923 29 6 -0.000000226 0.000001952 -0.000000420 30 6 -0.000000067 0.000001067 -0.000000624 31 6 -0.000000339 0.000001754 -0.000000183 32 1 0.000000213 -0.000001324 -0.000002136 33 1 0.000000136 -0.000001486 0.000001427 34 1 0.000000244 -0.000002512 0.000000902 35 1 -0.000000154 0.000002081 -0.000002440 36 1 -0.000000088 0.000001586 -0.000002910 37 1 0.000000048 0.000000742 -0.000004090 38 1 -0.000000276 0.000001589 0.000001806 39 1 -0.000000360 0.000002936 0.000000650 40 1 0.000000184 -0.000001438 -0.000000832 41 1 -0.000000436 0.000003578 0.000000530 42 1 0.000000254 -0.000003033 0.000003444 43 1 0.000000517 -0.000003829 -0.000002004 44 1 -0.000000339 0.000001143 0.000006077 45 1 0.000000399 -0.000002644 -0.000001607 46 1 -0.000000195 0.000001920 -0.000000628 47 1 0.000000200 -0.000001352 -0.000001055 48 1 -0.000000392 0.000003261 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001643 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 0.000000034 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 67 DE= 7.32D-11 DEPred=-2.35D-12 R=-3.12D+01 Trust test=-3.12D+01 RLast= 4.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00046 0.00202 0.00327 0.00368 0.00511 Eigenvalues --- 0.00529 0.00986 0.01263 0.01369 0.01484 Eigenvalues --- 0.01786 0.01813 0.01848 0.01966 0.02061 Eigenvalues --- 0.02114 0.02131 0.02148 0.02162 0.02170 Eigenvalues --- 0.02178 0.02189 0.02199 0.02218 0.02230 Eigenvalues --- 0.02238 0.02261 0.02268 0.02284 0.02352 Eigenvalues --- 0.02455 0.02505 0.02919 0.03777 0.04084 Eigenvalues --- 0.04747 0.04899 0.05147 0.05531 0.05591 Eigenvalues --- 0.05642 0.05730 0.05934 0.06029 0.06608 Eigenvalues --- 0.06796 0.07929 0.08912 0.09274 0.12392 Eigenvalues --- 0.13646 0.14963 0.14997 0.15907 0.15931 Eigenvalues --- 0.15989 0.16000 0.16006 0.16006 0.16008 Eigenvalues --- 0.16056 0.16107 0.16255 0.16451 0.17178 Eigenvalues --- 0.17814 0.18454 0.19664 0.20690 0.21814 Eigenvalues --- 0.22448 0.22550 0.23008 0.23458 0.23912 Eigenvalues --- 0.23975 0.24277 0.24603 0.24704 0.24970 Eigenvalues --- 0.25069 0.25723 0.25876 0.26256 0.26805 Eigenvalues --- 0.27444 0.28483 0.29270 0.30373 0.31694 Eigenvalues --- 0.32053 0.32872 0.33574 0.34357 0.34439 Eigenvalues --- 0.34511 0.34549 0.34611 0.34832 0.35176 Eigenvalues --- 0.35379 0.35398 0.35464 0.35479 0.35517 Eigenvalues --- 0.35565 0.35617 0.35862 0.35968 0.36356 Eigenvalues --- 0.38288 0.40832 0.41154 0.41753 0.42195 Eigenvalues --- 0.42839 0.43301 0.44608 0.45391 0.45661 Eigenvalues --- 0.46369 0.47018 0.47120 0.47535 0.47620 Eigenvalues --- 0.47723 0.48472 0.49917 0.51443 0.51990 Eigenvalues --- 0.53250 0.54443 0.55391 0.56596 0.61055 Eigenvalues --- 0.62966 0.65310 1.25425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.59844083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.63716487D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 -0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 -0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 -0.00000 -0.00000 1.85445 A18 1.92018 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 0.00000 0.00000 0.00000 0.00000 1.90527 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 -0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 -0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 -0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72555 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 -0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00001 0.00001 -0.98121 D11 1.10597 0.00000 0.00000 0.00001 0.00001 1.10597 D12 -3.11946 0.00000 0.00000 0.00001 0.00001 -3.11945 D13 2.12778 0.00000 0.00000 0.00001 0.00001 2.12778 D14 -2.06823 0.00000 0.00000 0.00001 0.00001 -2.06822 D15 -0.01047 0.00000 0.00000 0.00001 0.00001 -0.01046 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00001 0.00001 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00001 0.00001 -0.92453 D31 1.24659 0.00000 0.00000 0.00001 0.00001 1.24661 D32 -2.98885 0.00000 0.00000 0.00001 0.00001 -2.98884 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82351 0.00000 0.00000 0.00001 0.00001 -0.82350 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22424 D36 1.17166 0.00000 0.00000 0.00001 0.00001 1.17168 D37 -2.94039 0.00000 0.00000 0.00001 0.00001 -2.94038 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89264 D39 1.15748 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09942 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01310 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00001 0.00001 2.15724 D54 1.12785 0.00000 0.00000 0.00001 0.00001 1.12786 D55 -0.97541 0.00000 0.00000 0.00001 0.00001 -0.97541 D56 -3.06325 0.00000 0.00000 0.00001 0.00001 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92717 0.00000 0.00000 0.00003 0.00003 1.92721 D64 -1.24576 0.00000 0.00000 0.00003 0.00003 -1.24572 D65 -2.17267 0.00000 0.00000 0.00003 0.00003 -2.17264 D66 0.93758 0.00000 0.00000 0.00003 0.00003 0.93761 D67 -0.11053 0.00000 0.00000 0.00003 0.00003 -0.11049 D68 2.99973 0.00000 0.00000 0.00003 0.00003 2.99976 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00001 0.00001 3.13867 D87 -3.14054 -0.00000 0.00000 -0.00001 -0.00001 -3.14054 D88 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12053 -0.00000 0.00000 0.00004 0.00004 -3.12049 D90 0.02138 0.00000 0.00000 0.00004 0.00004 0.02142 D91 0.01994 0.00000 0.00000 0.00005 0.00005 0.01999 D92 -3.12133 0.00000 0.00000 0.00005 0.00005 -3.12128 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00001 0.00001 -3.14101 D102 0.00199 0.00000 0.00000 0.00001 0.00001 0.00200 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 0.00001 0.00001 -3.13992 D105 3.14126 -0.00000 0.00000 -0.00001 -0.00001 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D107 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 0.00000 0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000348 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.032343D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751641 -1.713829 2.562421 2 9 0 -3.569241 -1.143933 1.731364 3 9 0 -7.010185 -1.112378 -1.438963 4 8 0 -0.873667 0.291240 -1.258037 5 7 0 -2.131439 2.040657 0.731664 6 7 0 1.550465 -1.017453 0.229475 7 7 0 -1.824174 2.743490 -0.381003 8 7 0 -3.485694 3.761338 0.752609 9 7 0 8.661911 0.927629 -1.670982 10 6 0 -1.561453 -0.209451 -0.138611 11 6 0 -0.886591 -1.561886 0.255935 12 6 0 -1.438681 0.801549 1.026214 13 6 0 -3.038262 -0.457419 -0.476341 14 6 0 -0.805203 -2.513066 -0.941176 15 6 0 0.478578 -1.382915 0.865906 16 6 0 -3.968996 -0.908047 0.461444 17 6 0 -3.519373 -0.241686 -1.770109 18 6 0 2.652339 -0.968175 1.054881 19 6 0 -5.304114 -1.135587 0.170134 20 6 0 -4.850942 -0.455924 -2.113832 21 6 0 -3.122921 2.659249 1.391430 22 6 0 2.404347 -1.315453 2.360717 23 6 0 -5.722308 -0.899854 -1.131268 24 6 0 3.949157 -0.565489 0.491111 25 6 0 -2.666611 3.762957 -0.324983 26 6 0 5.113458 -0.519737 1.274022 27 6 0 4.034966 -0.215357 -0.865018 28 6 0 6.325589 -0.137010 0.724156 29 6 0 5.242145 0.168986 -1.426804 30 6 0 6.397457 0.210572 -0.633494 31 6 0 7.645497 0.605768 -1.205328 32 1 0 -1.526753 -2.011922 1.020660 33 1 0 -0.380774 1.026744 1.183388 34 1 0 -1.859940 0.400841 1.947991 35 1 0 -0.152254 -2.099694 -1.711242 36 1 0 -1.796769 -2.677411 -1.370566 37 1 0 -0.403637 -3.479079 -0.624225 38 1 0 -1.072799 1.246431 -1.314479 39 1 0 -2.815699 0.097105 -2.521991 40 1 0 -5.988984 -1.483979 0.933956 41 1 0 -5.210767 -0.284953 -3.122142 42 1 0 -3.536244 2.282187 2.316558 43 1 0 3.087456 -1.360568 3.196787 44 1 0 -2.681005 4.529520 -1.087744 45 1 0 5.079884 -0.786045 2.325158 46 1 0 3.137048 -0.249056 -1.471430 47 1 0 7.218675 -0.105812 1.339018 48 1 0 5.296463 0.437721 -2.476455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436829 0.000000 3 F 8.753214 4.678896 0.000000 4 O 4.610621 4.273448 6.297597 0.000000 5 N 5.075430 3.634320 6.201242 2.932807 0.000000 6 N 2.562361 5.336952 8.722237 3.130781 4.812551 7 N 5.930115 4.755987 6.548413 2.772396 1.351449 8 N 7.155968 5.002662 6.401416 4.786121 2.189792 9 N 9.352613 12.863452 15.806013 9.565707 11.113413 10 C 3.861235 2.898496 5.674052 1.406006 2.478961 11 C 2.833155 3.090014 6.369704 2.392980 3.841129 12 C 3.672134 2.970088 6.386068 2.407791 1.449849 13 C 5.017569 2.372172 4.139056 2.420126 2.919244 14 C 3.916341 4.081287 6.380558 2.822981 5.029283 15 C 1.749923 4.146199 7.840100 3.023656 4.307093 16 C 5.229512 1.352089 3.591953 3.738444 3.484894 17 C 6.259359 3.616193 3.612967 2.746996 3.659825 18 C 2.537978 6.260717 9.980201 4.400958 5.660572 19 C 6.536786 2.333944 2.345295 4.868713 4.524345 20 C 7.405309 4.111162 2.355570 4.136346 4.661058 21 C 5.958797 3.844340 6.111228 4.205506 1.342007 22 C 1.711966 6.009098 10.154419 5.140255 5.872874 23 C 7.497860 3.590256 1.341071 4.994406 5.001145 24 C 3.979086 7.641932 11.141429 5.201263 6.619933 25 C 7.072252 5.396377 6.623932 4.017220 2.090271 26 C 4.702263 8.717112 12.437613 6.550929 7.703136 27 C 4.977246 8.088721 11.096369 4.950331 6.757481 28 C 6.077374 9.996801 13.545231 7.479424 8.732905 29 C 6.294723 9.451894 12.319157 6.119362 7.907710 30 C 6.767011 10.332584 13.496808 7.298343 8.829209 31 C 8.191564 11.724161 14.757900 8.525131 10.069723 32 H 2.767122 2.330293 6.076755 3.305077 4.107622 33 H 3.270296 3.895951 7.443229 2.597010 2.072898 34 H 3.416096 2.314079 6.347150 3.356093 2.059650 35 H 4.385215 4.943765 6.933985 2.538188 5.198795 36 H 4.784482 3.887825 5.443685 3.110895 5.176054 37 H 3.821713 4.585058 7.064810 3.852007 5.940641 38 H 5.207886 4.606867 6.389994 0.977358 2.436845 39 H 6.469671 4.494334 4.497723 2.325243 3.851218 40 H 6.938354 2.570340 2.609920 5.841464 5.229209 41 H 8.360996 5.195092 2.599160 4.755767 5.453672 42 H 5.866391 3.475893 6.139647 4.881691 2.131596 43 H 2.446067 6.819531 11.113691 6.185824 6.699405 44 H 8.005384 6.397218 7.120124 4.610692 3.131566 45 H 4.432919 8.676868 12.666683 7.031686 7.907759 46 H 4.909958 7.485520 10.183944 4.052567 6.152509 47 H 6.775320 10.844849 14.532405 8.508134 9.612536 48 H 7.118627 9.940225 12.447199 6.290986 8.248343 6 7 8 9 10 6 N 0.000000 7 N 5.089751 0.000000 8 N 6.962285 2.254271 0.000000 9 N 7.613655 10.720045 12.707006 0.000000 10 C 3.236107 2.974498 4.501571 10.399917 0.000000 11 C 2.497268 4.452079 5.944639 10.054083 1.562109 12 C 3.588671 2.428991 3.609082 10.455272 1.547260 13 C 4.676348 3.424751 4.416835 11.842279 1.535094 14 C 3.025962 5.383630 7.030084 10.099368 2.553951 15 C 1.299056 4.887194 6.495508 8.873632 2.558867 16 C 5.525416 4.317835 4.703352 12.940508 2.577667 17 C 5.504853 3.703322 4.731749 12.237679 2.548779 18 C 1.377625 5.989773 7.754683 6.865810 4.444787 19 C 6.855854 5.240322 5.256025 14.237149 3.867889 20 C 6.839914 4.732893 5.278796 13.590715 3.844865 21 C 6.058780 2.198945 1.324499 12.298745 3.606750 22 C 2.315191 6.470891 7.940554 7.774517 4.816373 23 C 7.399910 5.388163 5.502558 14.509884 4.332982 24 C 2.454883 6.711279 8.606208 5.395748 5.557890 25 C 6.398709 1.323689 1.353552 11.755263 4.127486 26 C 3.746160 7.843372 9.620025 4.833160 6.829806 27 C 2.830904 6.581684 8.659743 4.833696 5.643368 28 C 4.880748 8.714201 10.557424 3.511202 7.934422 29 C 4.216563 7.593065 9.686589 3.511404 6.934811 30 C 5.074061 8.606662 10.592728 2.591969 7.985335 31 C 6.468611 9.742896 11.734332 1.163411 9.304321 32 H 3.329295 4.966595 6.102445 10.940510 2.143366 33 H 2.969574 2.734582 4.159820 9.483005 2.160987 34 H 4.073784 3.303558 3.919816 11.139292 2.194416 35 H 2.799443 5.293513 7.178724 9.319646 2.834083 36 H 4.064427 5.510549 6.986975 11.066641 2.768377 37 H 3.256827 6.387288 7.988641 10.134049 3.502403 38 H 3.793479 1.917583 4.052119 9.746451 1.934177 39 H 5.279791 3.545463 4.959688 11.539043 2.710647 40 H 7.586648 6.078343 5.814869 15.074822 4.730523 41 H 7.581831 5.306065 5.861915 14.000979 4.714303 42 H 6.412343 3.228129 2.153226 12.904661 4.016953 43 H 3.359316 7.332665 8.684136 7.746326 5.836292 44 H 7.099952 2.103223 2.150471 11.915348 4.961058 45 H 4.111233 8.212608 9.824496 5.633536 7.107038 46 H 2.449645 5.895599 8.055453 5.652301 4.884044 47 H 5.847288 9.635876 11.396589 3.494429 8.904200 48 H 4.844800 7.772449 9.929731 3.495001 7.274294 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.527006 2.530085 0.000000 14 C 1.531157 3.906224 3.070555 0.000000 15 C 1.505916 2.910921 3.876381 2.488147 0.000000 16 C 3.157682 3.105507 1.395984 3.814841 4.491102 17 C 3.574818 3.638275 1.397084 3.634971 4.922864 18 C 3.676253 4.457487 5.915104 4.280832 2.221027 19 C 4.438874 4.407600 2.451923 4.834528 5.829648 20 C 4.749213 4.804649 2.442783 4.687746 6.175916 21 C 4.910040 2.533988 3.634468 6.129087 5.439306 22 C 3.914219 4.586007 6.197347 4.757939 2.438770 23 C 5.074128 5.089102 2.797995 5.178466 6.532460 24 C 4.942932 5.584257 7.054904 5.333708 3.585189 25 C 5.644457 3.479007 4.239412 6.575181 6.147392 26 C 6.174396 6.688627 8.337757 6.626537 4.732203 27 C 5.224117 5.879768 7.088033 5.358404 4.123977 28 C 7.366482 7.826623 9.445929 7.698517 5.979959 29 C 6.587028 7.144990 8.358284 6.633223 5.509672 30 C 7.549175 8.031746 9.460640 7.706567 6.310351 31 C 8.923595 9.356303 10.761250 9.011727 7.720725 32 H 1.094140 2.814855 2.634796 2.149553 2.107356 33 H 2.795894 1.092971 3.466942 4.150200 2.577932 34 H 2.768169 1.089816 2.828859 4.236816 3.133905 35 H 2.167550 4.191154 3.542751 1.090972 2.748347 36 H 2.172171 4.239805 2.696165 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718952 38 H 3.222967 2.410526 2.732879 3.787450 3.751574 39 H 3.767038 3.870682 2.131130 3.654321 4.951824 40 H 5.147834 5.092878 3.427757 5.607738 6.468709 41 H 5.633867 5.711215 3.427796 5.397231 7.034109 42 H 5.103305 2.873507 3.943819 6.408265 5.626380 43 H 4.947948 5.465533 7.199442 5.796876 3.498535 44 H 6.490810 4.462057 5.036964 7.289590 6.982592 45 H 6.362582 6.833696 8.594224 6.948797 4.863917 46 H 4.571322 5.317828 6.258440 4.576926 3.717020 47 H 8.305935 8.710394 10.422280 8.681979 6.876317 48 H 7.049435 7.600212 8.617968 6.949428 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648147 6.826301 0.000000 19 C 1.385343 2.783685 8.007244 0.000000 20 C 2.759401 1.391805 8.161028 2.425656 0.000000 21 C 3.782369 4.309052 6.828257 4.544221 4.997722 22 C 6.662786 7.301175 1.373794 8.015696 8.567357 23 C 2.368734 2.386257 8.655555 1.387120 1.386284 24 C 7.925615 7.810052 1.470282 9.276371 9.178207 25 C 4.912531 4.341977 7.251129 5.585454 5.076440 26 C 9.126995 9.158046 2.511220 10.493981 10.524776 27 C 8.142648 7.608411 2.482821 9.441227 8.976456 28 C 10.326761 10.156554 3.780606 11.685636 11.535629 29 C 9.464174 8.777853 3.762843 10.745962 10.135726 30 C 10.483966 9.991994 4.273869 11.806131 11.364951 31 C 11.830731 11.211221 5.702408 13.138365 12.574322 32 H 2.737848 3.859101 4.307597 3.969864 4.826635 33 H 4.140043 4.492534 3.632628 5.471895 5.749119 34 H 2.893290 4.121994 4.799220 4.169379 5.116498 35 H 4.550616 3.846186 4.098477 5.568729 4.994170 36 H 3.347458 3.009942 5.347789 4.129461 3.849080 37 H 4.527766 4.636979 4.296863 5.489776 5.580046 38 H 4.022888 2.899623 4.939130 5.077608 4.220349 39 H 3.352806 1.084095 6.620293 3.867723 2.148174 40 H 2.152979 3.867071 8.657548 1.083442 3.411898 41 H 3.843479 2.165798 8.929880 3.401673 1.084156 42 H 3.715685 4.803235 7.103185 4.406095 5.371595 43 H 7.581582 8.340991 2.220599 8.923547 9.593707 44 H 5.798796 4.892125 7.953618 6.368390 5.533185 45 H 9.239618 9.540166 2.745861 10.611019 10.882781 46 H 7.393655 6.663123 2.671015 8.644877 8.016450 47 H 11.250675 11.179929 4.655730 12.619309 12.558679 48 H 9.812801 8.870145 4.630147 11.038658 10.193132 21 22 23 24 25 21 C 0.000000 22 C 6.876661 0.000000 23 C 5.078191 8.854897 0.000000 24 C 7.824563 2.538565 9.812296 0.000000 25 C 2.091044 7.662758 5.632866 7.947946 0.000000 26 C 8.829364 3.025450 11.106022 1.403795 9.023733 27 C 8.036806 3.778160 9.784876 1.403226 7.812154 28 C 9.876166 4.409444 12.213777 2.425971 9.857490 29 C 9.171596 4.960038 11.020390 2.426864 8.756658 30 C 10.036629 5.219097 12.180703 2.803779 9.740223 31 C 11.265822 6.624003 13.452531 4.232337 10.820463 32 H 4.950259 4.211219 4.844602 5.688425 6.038151 33 H 3.198082 3.824773 6.131997 4.665056 3.871318 34 H 2.646750 4.615209 5.107987 6.066457 4.137748 35 H 6.410848 4.871559 5.727258 4.901604 6.527970 36 H 6.153636 5.781590 4.315880 6.398572 6.582417 37 H 7.009739 4.634214 5.932769 5.355353 7.593266 38 H 3.677090 5.671055 5.124259 5.635890 3.138828 39 H 4.687625 7.285948 3.372894 7.435126 4.276394 40 H 5.058650 8.515401 2.162745 9.990314 6.336673 41 H 5.779253 9.440002 2.145544 9.850813 5.539170 42 H 1.081145 6.945184 5.176075 8.214179 3.150664 43 H 7.614921 1.080595 9.826304 2.948790 8.471285 44 H 3.136798 8.480353 6.223304 8.509462 1.081494 45 H 8.945832 2.727643 11.342274 2.165853 9.366155 46 H 7.472711 4.044676 8.889738 2.147374 7.147940 47 H 10.704995 5.068022 13.198555 3.408812 10.745006 48 H 9.527945 5.902218 11.180874 3.410001 8.893626 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789009 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141346 8.078520 7.520932 8.394570 33 H 5.708450 5.023697 6.822061 6.258280 7.064815 34 H 7.066115 6.560689 8.293971 7.866550 8.653605 35 H 6.255860 4.669007 7.193451 5.858956 7.028341 36 H 7.707181 6.350308 8.764371 7.592856 8.719464 37 H 6.542124 5.514622 7.633482 6.769592 7.737473 38 H 6.934657 5.331801 7.797826 6.407186 7.572415 39 H 8.812590 7.055126 9.703372 8.132248 9.405399 40 H 11.149422 10.262810 12.389796 11.594988 12.599695 41 H 11.223681 9.517512 12.161555 10.599227 11.882330 42 H 9.151776 8.583902 10.278328 9.774379 10.567536 43 H 2.916968 4.325222 4.253999 5.325393 5.300532 44 H 9.582619 8.226040 10.304282 9.050167 10.063703 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384760 3.251651 0.000000 34 H 10.016923 2.606220 1.778850 0.000000 35 H 8.269244 3.059450 4.266815 4.749616 0.000000 36 H 9.998148 2.496747 4.716830 4.526859 1.776020 37 H 9.045011 2.473780 4.854938 4.877591 1.774120 38 H 8.742486 4.034329 2.601249 3.460972 3.493047 39 H 10.555992 4.319694 4.530223 4.581100 3.546432 40 H 13.958605 4.494191 6.149631 4.650787 6.437669 41 H 13.028856 5.806651 6.602043 6.115931 5.556301 42 H 11.842525 4.914954 3.580112 2.546625 6.846564 43 H 6.634819 5.143025 4.667081 5.398035 5.927121 44 H 11.047457 6.969084 4.766397 5.189974 7.122486 45 H 4.580812 6.844862 5.865887 7.050682 6.737468 46 H 4.596482 5.573980 4.588114 6.089721 3.781783 47 H 2.676233 8.956400 7.684954 9.113111 8.222545 48 H 2.676185 8.049027 6.780296 8.413750 6.059088 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990465 4.822311 0.000000 39 H 3.172055 4.712605 2.411791 0.000000 40 H 4.930493 6.132247 6.056357 4.951074 0.000000 41 H 4.521864 6.288921 4.768182 2.498500 4.300606 42 H 6.420145 7.187045 4.508411 5.357735 4.702289 43 H 6.815456 5.592491 6.667510 8.347243 9.355073 44 H 7.266478 8.339000 3.662841 4.660634 7.154870 45 H 8.032684 6.783827 7.431920 9.306720 11.177764 46 H 5.499967 4.866956 4.470339 6.054643 9.518160 47 H 9.758750 8.563463 8.810117 10.753475 13.285544 48 H 7.825661 7.159834 6.524700 8.119437 11.945089 41 42 43 44 45 41 H 0.000000 42 H 6.242891 0.000000 43 H 10.485529 7.610379 0.000000 44 H 5.806688 4.167878 9.291151 0.000000 45 H 11.654256 9.146135 2.249352 10.006724 0.000000 46 H 8.509534 8.080153 4.798975 7.538683 4.298494 47 H 13.207009 11.060127 4.700286 11.197283 2.451451 48 H 10.551827 10.217228 6.348167 9.072560 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741421 0.0622867 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2528943352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2315 1854. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3144 592. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000577 -0.000003189 -0.000002021 2 9 0.000000285 -0.000002359 -0.000000625 3 9 -0.000000169 0.000001441 -0.000000253 4 8 -0.000000305 0.000001507 0.000000679 5 7 -0.000000123 -0.000001016 0.000002975 6 7 -0.000000075 -0.000000330 -0.000001362 7 7 -0.000000183 0.000000382 0.000003899 8 7 -0.000000108 -0.000001141 0.000005336 9 7 -0.000000328 0.000002388 0.000000012 10 6 -0.000000045 0.000000118 0.000000100 11 6 0.000000143 -0.000000406 -0.000001702 12 6 0.000000149 -0.000001374 0.000001249 13 6 -0.000000038 0.000000399 0.000000084 14 6 -0.000000038 0.000001176 -0.000002821 15 6 0.000000160 -0.000000955 -0.000001853 16 6 0.000000169 -0.000000657 -0.000000742 17 6 -0.000000209 0.000001999 0.000000402 18 6 0.000000358 -0.000001230 -0.000001368 19 6 -0.000000049 -0.000000480 -0.000000619 20 6 -0.000000238 0.000002375 0.000000243 21 6 0.000000202 -0.000001937 0.000003788 22 6 0.000000330 -0.000002745 -0.000001867 23 6 -0.000000117 0.000001043 0.000000047 24 6 0.000000052 -0.000000471 -0.000001170 25 6 -0.000000150 0.000000285 0.000004938 26 6 0.000000139 -0.000001349 -0.000001313 27 6 -0.000000142 0.000001190 -0.000000608 28 6 0.000000097 -0.000000578 -0.000001098 29 6 -0.000000138 0.000001957 -0.000000428 30 6 -0.000000094 0.000001021 -0.000000511 31 6 -0.000000142 0.000001806 -0.000000288 32 1 0.000000271 -0.000001391 -0.000002121 33 1 0.000000128 -0.000001494 0.000001441 34 1 0.000000284 -0.000002477 0.000000845 35 1 -0.000000167 0.000002052 -0.000002439 36 1 -0.000000077 0.000001570 -0.000002916 37 1 0.000000082 0.000000699 -0.000004115 38 1 -0.000000224 0.000001497 0.000001808 39 1 -0.000000374 0.000002975 0.000000639 40 1 0.000000234 -0.000001436 -0.000000839 41 1 -0.000000448 0.000003584 0.000000518 42 1 0.000000236 -0.000003033 0.000003398 43 1 0.000000535 -0.000003800 -0.000001988 44 1 -0.000000377 0.000001247 0.000006063 45 1 0.000000343 -0.000002664 -0.000001547 46 1 -0.000000220 0.000001910 -0.000000675 47 1 0.000000179 -0.000001345 -0.000001068 48 1 -0.000000376 0.000003231 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006063 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000048 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 68 DE= -1.14D-11 DEPred=-1.03D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00036 0.00197 0.00331 0.00371 0.00512 Eigenvalues --- 0.00533 0.00987 0.01268 0.01369 0.01484 Eigenvalues --- 0.01785 0.01821 0.01849 0.01967 0.02061 Eigenvalues --- 0.02113 0.02130 0.02148 0.02162 0.02170 Eigenvalues --- 0.02178 0.02189 0.02199 0.02219 0.02231 Eigenvalues --- 0.02238 0.02261 0.02268 0.02284 0.02351 Eigenvalues --- 0.02455 0.02505 0.02922 0.03783 0.04183 Eigenvalues --- 0.04750 0.04909 0.05158 0.05534 0.05592 Eigenvalues --- 0.05644 0.05734 0.05938 0.06043 0.06615 Eigenvalues --- 0.06800 0.07935 0.08915 0.09276 0.12406 Eigenvalues --- 0.13652 0.14971 0.14999 0.15908 0.15930 Eigenvalues --- 0.15989 0.16000 0.16006 0.16006 0.16009 Eigenvalues --- 0.16056 0.16107 0.16257 0.16449 0.17177 Eigenvalues --- 0.17826 0.18479 0.19680 0.20686 0.21811 Eigenvalues --- 0.22447 0.22552 0.23042 0.23471 0.23919 Eigenvalues --- 0.23973 0.24279 0.24603 0.24715 0.24971 Eigenvalues --- 0.25071 0.25733 0.25878 0.26262 0.26829 Eigenvalues --- 0.27457 0.28492 0.29272 0.30366 0.31695 Eigenvalues --- 0.32051 0.32861 0.33580 0.34365 0.34440 Eigenvalues --- 0.34512 0.34551 0.34618 0.34833 0.35177 Eigenvalues --- 0.35379 0.35398 0.35464 0.35479 0.35518 Eigenvalues --- 0.35567 0.35618 0.35864 0.35968 0.36363 Eigenvalues --- 0.38269 0.40841 0.41192 0.41760 0.42201 Eigenvalues --- 0.42839 0.43304 0.44611 0.45388 0.45660 Eigenvalues --- 0.46368 0.47019 0.47116 0.47535 0.47621 Eigenvalues --- 0.47720 0.48476 0.49911 0.51450 0.51990 Eigenvalues --- 0.53255 0.54478 0.55401 0.56600 0.61059 Eigenvalues --- 0.62949 0.65337 1.25420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-4.27936575D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23222 0.76778 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 -0.00000 0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 0.00000 -0.00000 2.55387 R8 2.73982 0.00000 -0.00000 0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 0.00000 2.60333 R12 2.50141 0.00000 -0.00000 0.00000 0.00000 2.50141 R13 2.50294 0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 -0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04852 0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 -0.00000 0.00000 2.69958 A1 1.56321 0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 -0.00000 0.00000 1.79363 A8 1.79182 0.00000 -0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 0.00000 -0.00000 1.92571 A15 1.94263 0.00000 -0.00000 0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 -0.00000 1.97257 A17 1.85445 -0.00000 0.00000 -0.00000 0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 -0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90527 0.00000 -0.00000 0.00000 -0.00000 1.90527 A27 2.14809 0.00000 0.00000 -0.00000 0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 0.00000 -0.00000 2.09188 A45 1.99993 0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 0.00000 0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 0.00000 -0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 0.00000 -0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 0.00000 -0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 -0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80482 0.00000 0.00000 -0.00000 0.00000 -2.80482 D6 -0.72556 -0.00000 0.00000 -0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 -0.00000 0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 -0.00000 0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00001 0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00001 0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00001 0.00000 -0.00000 2.12778 D14 -2.06822 -0.00000 -0.00001 0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00001 0.00000 -0.00000 -0.01046 D16 -0.00372 0.00000 0.00000 -0.00000 0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 0.00000 0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 -0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00001 0.00000 -0.00000 -0.92453 D31 1.24661 -0.00000 -0.00001 0.00000 -0.00000 1.24660 D32 -2.98884 -0.00000 -0.00001 0.00000 -0.00000 -2.98885 D33 -2.99463 -0.00000 -0.00001 0.00000 -0.00000 -2.99463 D34 -0.82350 -0.00000 -0.00001 0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00001 0.00000 -0.00000 1.22424 D36 1.17168 -0.00000 -0.00001 0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 -0.00001 0.00000 -0.00000 -2.94038 D38 -0.89264 -0.00000 -0.00001 0.00000 -0.00000 -0.89264 D39 1.15748 -0.00000 -0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 0.00000 0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 0.00000 0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09942 -0.00000 -0.00000 0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 0.00000 -0.00000 1.12354 D51 -2.01309 -0.00000 -0.00000 0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 -0.00000 0.00000 -0.00000 -0.98932 D53 2.15724 -0.00000 -0.00000 0.00000 -0.00000 2.15723 D54 1.12786 -0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 -0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06324 -0.00000 -0.00000 0.00000 -0.00000 -3.06324 D57 -1.07252 0.00000 -0.00000 0.00000 -0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 -0.00000 0.00000 -0.00000 -1.02573 D63 1.92721 -0.00000 -0.00003 0.00001 -0.00002 1.92719 D64 -1.24572 -0.00000 -0.00003 0.00001 -0.00002 -1.24574 D65 -2.17264 -0.00000 -0.00003 0.00001 -0.00002 -2.17266 D66 0.93761 -0.00000 -0.00003 0.00001 -0.00002 0.93760 D67 -0.11049 -0.00000 -0.00003 0.00001 -0.00002 -0.11051 D68 2.99976 -0.00000 -0.00003 0.00001 -0.00002 2.99974 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 0.00000 0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 0.00000 0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13867 0.00000 -0.00000 -0.00000 -0.00001 3.13867 D87 -3.14054 0.00000 0.00001 -0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12049 -0.00000 -0.00003 -0.00001 -0.00004 -3.12053 D90 0.02142 -0.00000 -0.00003 -0.00001 -0.00004 0.02138 D91 0.01999 -0.00000 -0.00004 -0.00001 -0.00004 0.01995 D92 -3.12128 -0.00000 -0.00004 -0.00001 -0.00005 -3.12133 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D102 0.00200 -0.00000 -0.00001 -0.00000 -0.00001 0.00199 D103 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 -0.00000 -0.00001 -3.13992 D105 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00063 0.00000 0.00000 -0.00000 0.00000 0.00064 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.490177D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751641 -1.713805 2.562421 2 9 0 -3.569245 -1.143953 1.731354 3 9 0 -7.010178 -1.112383 -1.438985 4 8 0 -0.873668 0.291261 -1.258024 5 7 0 -2.131457 2.040654 0.731687 6 7 0 1.550469 -1.017450 0.229470 7 7 0 -1.824189 2.743500 -0.380972 8 7 0 -3.485721 3.761327 0.752640 9 7 0 8.661929 0.927576 -1.670998 10 6 0 -1.561455 -0.209443 -0.138606 11 6 0 -0.886588 -1.561878 0.255931 12 6 0 -1.438693 0.801548 1.026229 13 6 0 -3.038262 -0.457415 -0.476343 14 6 0 -0.805196 -2.513049 -0.941186 15 6 0 0.478581 -1.382904 0.865902 16 6 0 -3.968997 -0.908057 0.461434 17 6 0 -3.519369 -0.241671 -1.770110 18 6 0 2.652342 -0.968163 1.054877 19 6 0 -5.304113 -1.135600 0.170118 20 6 0 -4.850936 -0.455912 -2.113840 21 6 0 -3.122945 2.659234 1.391453 22 6 0 2.404348 -1.315429 2.360716 23 6 0 -5.722303 -0.899856 -1.131283 24 6 0 3.949162 -0.565487 0.491105 25 6 0 -2.666633 3.762962 -0.324948 26 6 0 5.113452 -0.519683 1.274030 27 6 0 4.034985 -0.215420 -0.865040 28 6 0 6.325586 -0.136969 0.724161 29 6 0 5.242168 0.168910 -1.426828 30 6 0 6.397469 0.210546 -0.633504 31 6 0 7.645512 0.605727 -1.205341 32 1 0 -1.526746 -2.011922 1.020654 33 1 0 -0.380787 1.026747 1.183408 34 1 0 -1.859953 0.400830 1.948001 35 1 0 -0.152251 -2.099669 -1.711250 36 1 0 -1.796762 -2.677396 -1.370576 37 1 0 -0.403625 -3.479063 -0.624243 38 1 0 -1.072804 1.246452 -1.314458 39 1 0 -2.815694 0.097131 -2.521986 40 1 0 -5.988983 -1.484003 0.933933 41 1 0 -5.210759 -0.284932 -3.122150 42 1 0 -3.536271 2.282161 2.316575 43 1 0 3.087456 -1.360541 3.196786 44 1 0 -2.681027 4.529531 -1.087701 45 1 0 5.079866 -0.785935 2.325180 46 1 0 3.137077 -0.249158 -1.471462 47 1 0 7.218663 -0.105730 1.339035 48 1 0 5.296497 0.437592 -2.476491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753216 4.678896 0.000000 4 O 4.610609 4.273448 6.297597 0.000000 5 N 5.075412 3.634322 6.201240 2.932807 0.000000 6 N 2.562361 5.336959 8.722238 3.130783 4.812567 7 N 5.930095 4.755989 6.548412 2.772397 1.351449 8 N 7.155950 5.002663 6.401411 4.786121 2.189792 9 N 9.352613 12.863469 15.806018 9.565722 11.113460 10 C 3.861226 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672118 2.970089 6.386068 2.407791 1.449849 13 C 5.017566 2.372172 4.139056 2.420126 2.919243 14 C 3.916349 4.081282 6.380555 2.822983 5.029283 15 C 1.749924 4.146203 7.840102 3.023652 4.307095 16 C 5.229512 1.352089 3.591953 3.738444 3.484894 17 C 6.259356 3.616193 3.612967 2.746996 3.659822 18 C 2.537978 6.260724 9.980203 4.400955 5.660580 19 C 6.536788 2.333944 2.345295 4.868713 4.524345 20 C 7.405308 4.111162 2.355570 4.136345 4.661055 21 C 5.958780 3.844341 6.111224 4.205505 1.342007 22 C 1.711966 6.009102 10.154420 5.140245 5.872866 23 C 7.497861 3.590255 1.341071 4.994406 5.001143 24 C 3.979085 7.641943 11.141431 5.201265 6.619953 25 C 7.072232 5.396379 6.623930 4.017220 2.090271 26 C 4.702262 8.717114 12.437610 6.550918 7.703126 27 C 4.977247 8.088742 11.096377 4.950357 6.757545 28 C 6.077374 9.996806 13.545230 7.479418 8.732908 29 C 6.294724 9.451916 12.319166 6.119388 7.907778 30 C 6.767011 10.332599 13.496812 7.298354 8.829247 31 C 8.191564 11.724178 14.757905 8.525145 10.069767 32 H 2.767123 2.330293 6.076760 3.305078 4.107621 33 H 3.270275 3.895953 7.443228 2.597010 2.072897 34 H 3.416082 2.314082 6.347150 3.356093 2.059650 35 H 4.385222 4.943760 6.933977 2.538189 5.198795 36 H 4.784489 3.887816 5.443680 3.110900 5.176053 37 H 3.821727 4.585054 7.064809 3.852008 5.940642 38 H 5.207870 4.606868 6.389994 0.977358 2.436845 39 H 6.469665 4.494334 4.497723 2.325243 3.851214 40 H 6.938357 2.570340 2.609920 5.841463 5.229209 41 H 8.360995 5.195092 2.599159 4.755767 5.453669 42 H 5.866377 3.475893 6.139641 4.881690 2.131596 43 H 2.446067 6.819536 11.113693 6.185814 6.699395 44 H 8.005364 6.397221 7.120122 4.610693 3.131567 45 H 4.432917 8.676861 12.666675 7.031662 7.907718 46 H 4.909960 7.485549 10.183958 4.052614 6.152605 47 H 6.775319 10.844850 14.532400 8.508122 9.612522 48 H 7.118627 9.940253 12.447212 6.291026 8.248437 6 7 8 9 10 6 N 0.000000 7 N 5.089764 0.000000 8 N 6.962301 2.254271 0.000000 9 N 7.613656 10.720094 12.707068 0.000000 10 C 3.236113 2.974499 4.501570 10.399934 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588686 2.428991 3.609082 10.455308 1.547260 13 C 4.676351 3.424752 4.416832 11.842291 1.535094 14 C 3.025956 5.383632 7.030083 10.099355 2.553951 15 C 1.299056 4.887193 6.495509 8.873633 2.558866 16 C 5.525421 4.317837 4.703350 12.940521 2.577667 17 C 5.504854 3.703321 4.731744 12.237687 2.548779 18 C 1.377625 5.989778 7.754692 6.865810 4.444789 19 C 6.855857 5.240323 5.256023 14.237160 3.867889 20 C 6.839914 4.732892 5.278790 13.590720 3.844865 21 C 6.058796 2.198945 1.324499 12.298801 3.606749 22 C 2.315191 6.470880 7.940547 7.774517 4.816369 23 C 7.399912 5.388163 5.502553 14.509891 4.332982 24 C 2.454883 6.711296 8.606231 5.395748 5.557896 25 C 6.398723 1.323689 1.353553 11.755321 4.127486 26 C 3.746161 7.843357 9.620014 4.833160 6.829800 27 C 2.830905 6.581751 8.659817 4.833696 5.643393 28 C 4.880749 8.714199 10.557428 3.511202 7.934421 29 C 4.216564 7.593137 9.686671 3.511404 6.934837 30 C 5.074062 8.606700 10.592775 2.591969 7.985348 31 C 6.468612 9.742941 11.734388 1.163411 9.304337 32 H 3.329295 4.966595 6.102444 10.940509 2.143366 33 H 2.969594 2.734581 4.159820 9.483047 2.160987 34 H 4.073800 3.303558 3.919815 11.139327 2.194416 35 H 2.799437 5.293515 7.178723 9.319635 2.834082 36 H 4.064422 5.510552 6.986973 11.066630 2.768378 37 H 3.256815 6.387290 7.988640 10.134023 3.502403 38 H 3.793485 1.917584 4.052119 9.746477 1.934177 39 H 5.279790 3.545461 4.959682 11.539049 2.710647 40 H 7.586652 6.078344 5.814867 15.074834 4.730523 41 H 7.581830 5.306063 5.861908 14.000981 4.714303 42 H 6.412360 3.228129 2.153226 12.904717 4.016951 43 H 3.359316 7.332651 8.684126 7.746325 5.836287 44 H 7.099965 2.103223 2.150471 11.915409 4.961059 45 H 4.111233 8.212560 9.824447 5.633536 7.107020 46 H 2.449646 5.895704 8.055562 5.652301 4.884085 47 H 5.847289 9.635855 11.396571 3.494429 8.904193 48 H 4.844801 7.772553 9.929847 3.495001 7.274330 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070553 0.000000 15 C 1.505916 2.910923 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814837 4.491105 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457495 5.915105 4.280830 2.221027 19 C 4.438874 4.407600 2.451923 4.834524 5.829650 20 C 4.749214 4.804648 2.442783 4.687745 6.175916 21 C 4.910040 2.533988 3.634465 6.129085 5.439309 22 C 3.914219 4.586001 6.197345 4.757943 2.438770 23 C 5.074128 5.089101 2.797995 5.178463 6.532461 24 C 4.942932 5.584274 7.054908 5.333702 3.585189 25 C 5.644457 3.479007 4.239411 6.575181 6.147392 26 C 6.174396 6.688621 8.337752 6.626543 4.732203 27 C 5.224118 5.879819 7.088051 5.358381 4.123978 28 C 7.366482 7.826627 9.445927 7.698518 5.979959 29 C 6.587029 7.145042 8.358303 6.633201 5.509673 30 C 7.549176 8.031776 9.460649 7.706556 6.310352 31 C 8.923596 9.356336 10.761261 9.011715 7.720726 32 H 1.094141 2.814853 2.634799 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150202 2.577934 34 H 2.768170 1.089816 2.828859 4.236816 3.133909 35 H 2.167550 4.191155 3.542747 1.090972 2.748348 36 H 2.172171 4.239804 2.696162 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718952 38 H 3.222967 2.410525 2.732879 3.787452 3.751571 39 H 3.767040 3.870681 2.131130 3.654323 4.951822 40 H 5.147834 5.092878 3.427757 5.607732 6.468712 41 H 5.633869 5.711214 3.427796 5.397230 7.034109 42 H 5.103303 2.873507 3.943815 6.408261 5.626384 43 H 4.947948 5.465526 7.199440 5.796881 3.498535 44 H 6.490811 4.462057 5.036965 7.289592 6.982592 45 H 6.362582 6.833665 8.594210 6.948814 4.863917 46 H 4.571323 5.317904 6.258469 4.576889 3.717022 47 H 8.305936 8.710385 10.422273 8.681987 6.876317 48 H 7.049436 7.600282 8.617995 6.949396 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648151 6.826300 0.000000 19 C 1.385344 2.783685 8.007247 0.000000 20 C 2.759401 1.391805 8.161027 2.425656 0.000000 21 C 3.782368 4.309047 6.828268 4.544218 4.997716 22 C 6.662788 7.301172 1.373794 8.015699 8.567355 23 C 2.368734 2.386257 8.655556 1.387120 1.386284 24 C 7.925621 7.810052 1.470282 9.276376 9.178207 25 C 4.912531 4.341974 7.251135 5.585454 5.076437 26 C 9.126994 9.158039 2.511219 10.493980 10.524769 27 C 8.142666 7.608424 2.482822 9.441241 8.976466 28 C 10.326763 10.156550 3.780605 11.685638 11.535625 29 C 9.464193 8.777867 3.762844 10.745977 10.135736 30 C 10.483977 9.991999 4.273870 11.806139 11.364954 31 C 11.830744 11.211228 5.702409 13.138375 12.574326 32 H 2.737851 3.859106 4.307596 3.969868 4.826640 33 H 4.140044 4.492533 3.632638 5.471895 5.749118 34 H 2.893291 4.121993 4.799231 4.169380 5.116497 35 H 4.550610 3.846181 4.098476 5.568721 4.994163 36 H 3.347451 3.009944 5.347788 4.129453 3.849080 37 H 4.527764 4.636980 4.296858 5.489773 5.580047 38 H 4.022889 2.899623 4.939128 5.077609 4.220348 39 H 3.352806 1.084095 6.620289 3.867723 2.148174 40 H 2.152978 3.867071 8.657553 1.083442 3.411898 41 H 3.843479 2.165798 8.929878 3.401673 1.084156 42 H 3.715681 4.803229 7.103198 4.406090 5.371588 43 H 7.581584 8.340988 2.220599 8.923550 9.593705 44 H 5.798797 4.892123 7.953623 6.368391 5.533183 45 H 9.239609 9.540150 2.745860 10.611012 10.882768 46 H 7.393681 6.663146 2.671016 8.644897 8.016468 47 H 11.250673 11.179920 4.655730 12.619307 12.558670 48 H 9.812826 8.870168 4.630147 11.038678 10.193148 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078187 8.854898 0.000000 24 C 7.824586 2.538564 9.812298 0.000000 25 C 2.091044 7.662747 5.632864 7.947965 0.000000 26 C 8.829356 3.025449 11.106018 1.403795 9.023718 27 C 8.036875 3.778161 9.784887 1.403225 7.812228 28 C 9.876172 4.409443 12.213775 2.425971 9.857489 29 C 9.171671 4.960038 11.020401 2.426864 8.756739 30 C 10.036673 5.219097 12.180708 2.803779 9.740267 31 C 11.265873 6.624002 13.452537 4.232337 10.820516 32 H 4.950257 4.211220 4.844607 5.688424 6.038151 33 H 3.198082 3.824764 6.131997 4.665078 3.871317 34 H 2.646750 4.615207 5.107987 6.066476 4.137748 35 H 6.410846 4.871564 5.727250 4.901599 6.527970 36 H 6.153632 5.781593 4.315876 6.398568 6.582418 37 H 7.009738 4.634220 5.932768 5.355341 7.593267 38 H 3.677090 5.671043 5.124259 5.635896 3.138828 39 H 4.687620 7.285942 3.372894 7.435124 4.276390 40 H 5.058648 8.515406 2.162745 9.990321 6.336674 41 H 5.779246 9.439999 2.145544 9.850811 5.539165 42 H 1.081145 6.945182 5.176069 8.214204 3.150664 43 H 7.614914 1.080595 9.826305 2.948789 8.471271 44 H 3.136798 8.480341 6.223303 8.509480 1.081494 45 H 8.945789 2.727641 11.342265 2.165853 9.366103 46 H 7.472811 4.044677 8.889755 2.147374 7.148052 47 H 10.704982 5.068021 13.198550 3.408812 10.744984 48 H 9.528047 5.902219 11.180890 3.410001 8.893743 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520931 8.394569 33 H 5.708442 5.023760 6.822066 6.258342 7.064850 34 H 7.066113 6.560736 8.293977 7.866599 8.653634 35 H 6.255867 4.668984 7.193455 5.858933 7.028332 36 H 7.707187 6.350289 8.764373 7.592836 8.719456 37 H 6.542133 5.514581 7.633483 6.769551 7.737452 38 H 6.934642 5.331844 7.797820 6.407230 7.572435 39 H 8.812579 7.055138 9.703365 8.132261 9.405403 40 H 11.149423 10.262824 12.389799 11.595002 12.599705 41 H 11.223672 9.517518 12.161548 10.599234 11.882331 42 H 9.151772 8.583968 10.278337 9.774451 10.567580 43 H 2.916966 4.325222 4.253997 5.325393 5.300531 44 H 9.582601 8.226115 10.304279 9.050252 10.063748 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384799 3.251650 0.000000 34 H 10.016956 2.606218 1.778850 0.000000 35 H 8.269233 3.059450 4.266820 4.749617 0.000000 36 H 9.998138 2.496747 4.716832 4.526856 1.776020 37 H 9.044987 2.473780 4.854940 4.877592 1.774120 38 H 8.742510 4.034329 2.601248 3.460971 3.493048 39 H 10.555997 4.319698 4.530222 4.581099 3.546429 40 H 13.958615 4.494194 6.149632 4.650788 6.437662 41 H 13.028858 5.806657 6.602042 6.115930 5.556295 42 H 11.842576 4.914952 3.580113 2.546624 6.846561 43 H 6.634818 5.143026 4.667071 5.398032 5.927127 44 H 11.047511 6.969085 4.766397 5.189974 7.122487 45 H 4.580812 6.844864 5.865849 7.050656 6.737485 46 H 4.596481 5.573978 4.588206 6.089788 3.781741 47 H 2.676233 8.956401 7.684944 9.113106 8.222554 48 H 2.676185 8.049025 6.780377 8.413813 6.059055 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990470 4.822311 0.000000 39 H 3.172061 4.712608 2.411790 0.000000 40 H 4.930484 6.132243 6.056358 4.951074 0.000000 41 H 4.521866 6.288923 4.768181 2.498500 4.300606 42 H 6.420139 7.187042 4.508411 5.357729 4.702285 43 H 6.815460 5.592499 6.667496 8.347236 9.355079 44 H 7.266481 8.339001 3.662842 4.660631 7.154871 45 H 8.032699 6.783856 7.431884 9.306702 11.177759 46 H 5.499935 4.866892 4.470413 6.054668 9.518180 47 H 9.758758 8.563475 8.810099 10.753463 13.285544 48 H 7.825633 7.159777 6.524766 8.119460 11.945108 41 42 43 44 45 41 H 0.000000 42 H 6.242884 0.000000 43 H 10.485526 7.610375 0.000000 44 H 5.806684 4.167878 9.291135 0.000000 45 H 11.654242 9.146098 2.249348 10.006668 0.000000 46 H 8.509548 8.080246 4.798977 7.538798 4.298494 47 H 13.206998 11.060118 4.700283 11.197257 2.451451 48 H 10.551841 10.217324 6.348167 9.072684 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741426 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2523562703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1535. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3528 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 4.29D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000495 -0.000003147 -0.000002069 2 9 0.000000274 -0.000002309 -0.000000817 3 9 -0.000000209 0.000001429 -0.000000250 4 8 -0.000000251 0.000001518 0.000000645 5 7 0.000000058 -0.000000986 0.000002800 6 7 0.000000001 -0.000000253 -0.000001354 7 7 -0.000000290 0.000000321 0.000003948 8 7 -0.000000130 -0.000000975 0.000005201 9 7 -0.000000298 0.000002416 0.000000004 10 6 -0.000000034 0.000000107 0.000000063 11 6 0.000000144 -0.000000397 -0.000001661 12 6 0.000000089 -0.000001287 0.000001296 13 6 -0.000000084 0.000000394 0.000000044 14 6 -0.000000041 0.000001119 -0.000002830 15 6 0.000000167 -0.000001040 -0.000001733 16 6 0.000000229 -0.000000737 -0.000000438 17 6 -0.000000226 0.000001993 0.000000366 18 6 0.000000282 -0.000001210 -0.000001413 19 6 0.000000033 -0.000000473 -0.000000528 20 6 -0.000000242 0.000002374 0.000000232 21 6 0.000000206 -0.000002005 0.000003837 22 6 0.000000367 -0.000002801 -0.000001872 23 6 -0.000000112 0.000001093 -0.000000105 24 6 0.000000069 -0.000000464 -0.000001157 25 6 -0.000000128 0.000000214 0.000005047 26 6 0.000000192 -0.000001369 -0.000001283 27 6 -0.000000123 0.000001209 -0.000000674 28 6 0.000000113 -0.000000627 -0.000001038 29 6 -0.000000185 0.000001984 -0.000000440 30 6 -0.000000108 0.000001023 -0.000000517 31 6 -0.000000174 0.000001795 -0.000000273 32 1 0.000000240 -0.000001358 -0.000002138 33 1 0.000000119 -0.000001507 0.000001437 34 1 0.000000271 -0.000002507 0.000000877 35 1 -0.000000154 0.000002068 -0.000002450 36 1 -0.000000085 0.000001574 -0.000002917 37 1 0.000000073 0.000000712 -0.000004106 38 1 -0.000000226 0.000001505 0.000001798 39 1 -0.000000382 0.000002951 0.000000644 40 1 0.000000201 -0.000001438 -0.000000831 41 1 -0.000000444 0.000003577 0.000000530 42 1 0.000000207 -0.000003043 0.000003470 43 1 0.000000528 -0.000003810 -0.000002004 44 1 -0.000000376 0.000001216 0.000006078 45 1 0.000000354 -0.000002675 -0.000001583 46 1 -0.000000219 0.000001929 -0.000000658 47 1 0.000000192 -0.000001359 -0.000001073 48 1 -0.000000380 0.000003254 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001643 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 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 69 DE= -2.86D-11 DEPred=-2.49D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 9.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00050 0.00199 0.00318 0.00357 0.00508 Eigenvalues --- 0.00528 0.00986 0.01258 0.01370 0.01483 Eigenvalues --- 0.01784 0.01812 0.01845 0.01966 0.02061 Eigenvalues --- 0.02113 0.02130 0.02148 0.02162 0.02170 Eigenvalues --- 0.02178 0.02189 0.02199 0.02219 0.02231 Eigenvalues --- 0.02238 0.02261 0.02268 0.02284 0.02347 Eigenvalues --- 0.02455 0.02505 0.02916 0.03780 0.04110 Eigenvalues --- 0.04748 0.04899 0.05148 0.05534 0.05591 Eigenvalues --- 0.05646 0.05738 0.05939 0.06049 0.06613 Eigenvalues --- 0.06802 0.07930 0.08911 0.09275 0.12380 Eigenvalues --- 0.13678 0.14933 0.15005 0.15905 0.15929 Eigenvalues --- 0.15988 0.16000 0.16006 0.16006 0.16009 Eigenvalues --- 0.16056 0.16106 0.16255 0.16447 0.17183 Eigenvalues --- 0.17795 0.18443 0.19677 0.20715 0.21804 Eigenvalues --- 0.22444 0.22552 0.23004 0.23457 0.23924 Eigenvalues --- 0.23972 0.24274 0.24601 0.24711 0.24970 Eigenvalues --- 0.25070 0.25740 0.25879 0.26273 0.26848 Eigenvalues --- 0.27450 0.28505 0.29273 0.30356 0.31703 Eigenvalues --- 0.32074 0.32877 0.33599 0.34360 0.34439 Eigenvalues --- 0.34510 0.34549 0.34610 0.34833 0.35178 Eigenvalues --- 0.35380 0.35398 0.35465 0.35479 0.35518 Eigenvalues --- 0.35568 0.35618 0.35863 0.35968 0.36365 Eigenvalues --- 0.38292 0.40832 0.41182 0.41748 0.42198 Eigenvalues --- 0.42838 0.43303 0.44615 0.45387 0.45652 Eigenvalues --- 0.46364 0.47018 0.47120 0.47535 0.47621 Eigenvalues --- 0.47718 0.48474 0.49912 0.51447 0.51999 Eigenvalues --- 0.53255 0.54493 0.55398 0.56598 0.61053 Eigenvalues --- 0.62925 0.65351 1.25424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-7.66026650D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66225 0.33775 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 -0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 -0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 -0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 -0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 -0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 0.00000 -0.00000 0.00000 0.00000 1.85446 A18 1.92018 -0.00000 -0.00000 0.00000 -0.00000 1.92018 A19 1.89867 0.00000 -0.00000 0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94532 0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 -0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 -0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 0.00000 -0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 0.00000 0.00000 -0.00000 0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 -0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 -0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80482 -0.00000 -0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 -0.00000 0.00000 0.00000 -0.72555 D7 1.39687 0.00000 -0.00000 0.00000 0.00000 1.39688 D8 3.11396 0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00000 -0.00000 -3.11946 D13 2.12778 -0.00000 0.00000 -0.00001 -0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 0.00000 0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 -0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 0.00000 0.00000 0.03299 D20 -0.00835 0.00000 0.00000 -0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92453 0.00000 0.00000 -0.00001 -0.00000 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24660 D32 -2.98885 0.00000 0.00000 -0.00001 -0.00000 -2.98885 D33 -2.99463 0.00000 0.00000 -0.00001 -0.00000 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82350 D35 1.22424 0.00000 0.00000 -0.00001 -0.00000 1.22423 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00000 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89264 -0.00000 0.00000 -0.00001 -0.00000 -0.89265 D39 1.15748 -0.00000 -0.00000 -0.00000 -0.00000 1.15747 D40 -0.92715 -0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02573 0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 0.00000 0.00001 -0.00001 -0.00001 1.92718 D64 -1.24574 0.00000 0.00001 -0.00001 -0.00001 -1.24575 D65 -2.17266 0.00000 0.00001 -0.00001 -0.00001 -2.17267 D66 0.93760 -0.00000 0.00001 -0.00001 -0.00001 0.93759 D67 -0.11051 0.00000 0.00001 -0.00001 -0.00001 -0.11052 D68 2.99974 -0.00000 0.00001 -0.00001 -0.00001 2.99973 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12053 0.00000 0.00001 0.00001 0.00002 -3.12051 D90 0.02138 0.00000 0.00001 0.00001 0.00002 0.02140 D91 0.01995 0.00000 0.00002 0.00001 0.00002 0.01997 D92 -3.12133 0.00000 0.00002 0.00001 0.00002 -3.12130 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 0.00000 -3.14101 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.346906D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713780 2.562431 2 9 0 -3.569251 -1.143961 1.731351 3 9 0 -7.010171 -1.112394 -1.439003 4 8 0 -0.873666 0.291268 -1.258014 5 7 0 -2.131467 2.040656 0.731691 6 7 0 1.550471 -1.017447 0.229474 7 7 0 -1.824192 2.743505 -0.380963 8 7 0 -3.485738 3.761324 0.752636 9 7 0 8.661933 0.927552 -1.671014 10 6 0 -1.561456 -0.209439 -0.138599 11 6 0 -0.886586 -1.561872 0.255939 12 6 0 -1.438702 0.801551 1.026237 13 6 0 -3.038260 -0.457416 -0.476342 14 6 0 -0.805192 -2.513044 -0.941177 15 6 0 0.478583 -1.382895 0.865909 16 6 0 -3.968998 -0.908063 0.461430 17 6 0 -3.519363 -0.241669 -1.770111 18 6 0 2.652345 -0.968155 1.054880 19 6 0 -5.304112 -1.135610 0.170107 20 6 0 -4.850928 -0.455914 -2.113847 21 6 0 -3.122963 2.659231 1.391450 22 6 0 2.404350 -1.315408 2.360722 23 6 0 -5.722298 -0.899864 -1.131295 24 6 0 3.949165 -0.565485 0.491104 25 6 0 -2.666640 3.762964 -0.324945 26 6 0 5.113460 -0.519702 1.274022 27 6 0 4.034983 -0.215406 -0.865037 28 6 0 6.325595 -0.136995 0.724149 29 6 0 5.242166 0.168918 -1.426829 30 6 0 6.397472 0.210535 -0.633513 31 6 0 7.645516 0.605709 -1.205354 32 1 0 -1.526743 -2.011918 1.020662 33 1 0 -0.380798 1.026753 1.183421 34 1 0 -1.859965 0.400832 1.948007 35 1 0 -0.152250 -2.099662 -1.711243 36 1 0 -1.796758 -2.677397 -1.370565 37 1 0 -0.403615 -3.479056 -0.624234 38 1 0 -1.072802 1.246459 -1.314447 39 1 0 -2.815687 0.097137 -2.521983 40 1 0 -5.988984 -1.484017 0.933919 41 1 0 -5.210747 -0.284932 -3.122158 42 1 0 -3.536296 2.282154 2.316568 43 1 0 3.087458 -1.360511 3.196793 44 1 0 -2.681031 4.529535 -1.087696 45 1 0 5.079879 -0.785967 2.325169 46 1 0 3.137070 -0.249128 -1.471454 47 1 0 7.218676 -0.105771 1.339018 48 1 0 5.296491 0.437611 -2.476490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753222 4.678896 0.000000 4 O 4.610602 4.273448 6.297596 0.000000 5 N 5.075404 3.634326 6.201241 2.932806 0.000000 6 N 2.562361 5.336965 8.722237 3.130782 4.812576 7 N 5.930084 4.755995 6.548418 2.772397 1.351449 8 N 7.155944 5.002668 6.401410 4.786118 2.189792 9 N 9.352613 12.863480 15.806013 9.565724 11.113482 10 C 3.861222 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369706 2.392979 3.841130 12 C 3.672111 2.970092 6.386068 2.407791 1.449849 13 C 5.017566 2.372172 4.139056 2.420126 2.919243 14 C 3.916354 4.081276 6.380550 2.822984 5.029282 15 C 1.749924 4.146207 7.840103 3.023648 4.307096 16 C 5.229516 1.352089 3.591953 3.738443 3.484896 17 C 6.259356 3.616193 3.612967 2.746995 3.659819 18 C 2.537978 6.260733 9.980203 4.400952 5.660587 19 C 6.536794 2.333944 2.345295 4.868713 4.524347 20 C 7.405310 4.111162 2.355570 4.136344 4.661053 21 C 5.958776 3.844344 6.111220 4.205502 1.342007 22 C 1.711966 6.009111 10.154424 5.140238 5.872865 23 C 7.497865 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641951 11.141430 5.201263 6.619965 25 C 7.072222 5.396385 6.623934 4.017219 2.090271 26 C 4.702262 8.717128 12.437612 6.550920 7.703150 27 C 4.977247 8.088746 11.096370 4.950352 6.757548 28 C 6.077373 9.996820 13.545231 7.479421 8.732933 29 C 6.294724 9.451922 12.319158 6.119385 7.907786 30 C 6.767011 10.332609 13.496808 7.298354 8.829266 31 C 8.191564 11.724188 14.757900 8.525146 10.069788 32 H 2.767125 2.330293 6.076765 3.305078 4.107621 33 H 3.270262 3.895955 7.443229 2.597011 2.072897 34 H 3.416080 2.314084 6.347149 3.356093 2.059650 35 H 4.385227 4.943754 6.933966 2.538189 5.198794 36 H 4.784492 3.887806 5.443674 3.110906 5.176054 37 H 3.821734 4.585051 7.064808 3.852008 5.940642 38 H 5.207859 4.606870 6.389996 0.977358 2.436843 39 H 6.469663 4.494334 4.497723 2.325242 3.851210 40 H 6.938365 2.570340 2.609920 5.841463 5.229212 41 H 8.360996 5.195092 2.599159 4.755766 5.453666 42 H 5.866376 3.475893 6.139632 4.881687 2.131596 43 H 2.446067 6.819545 11.113698 6.185805 6.699391 44 H 8.005353 6.397228 7.120129 4.610693 3.131567 45 H 4.432917 8.676879 12.666682 7.031666 7.907748 46 H 4.909959 7.485548 10.183947 4.052603 6.152597 47 H 6.775319 10.844866 14.532404 8.508126 9.612553 48 H 7.118627 9.940255 12.447201 6.291020 8.248439 6 7 8 9 10 6 N 0.000000 7 N 5.089769 0.000000 8 N 6.962310 2.254271 0.000000 9 N 7.613656 10.720109 12.707095 0.000000 10 C 3.236116 2.974500 4.501569 10.399939 0.000000 11 C 2.497268 4.452081 5.944638 10.054083 1.562109 12 C 3.588696 2.428991 3.609082 10.455327 1.547260 13 C 4.676352 3.424755 4.416831 11.842293 1.535094 14 C 3.025952 5.383634 7.030081 10.099347 2.553951 15 C 1.299056 4.887191 6.495511 8.873633 2.558866 16 C 5.525424 4.317842 4.703352 12.940526 2.577666 17 C 5.504852 3.703323 4.731738 12.237683 2.548778 18 C 1.377625 5.989779 7.754701 6.865810 4.444790 19 C 6.855859 5.240329 5.256024 14.237162 3.867889 20 C 6.839911 4.732895 5.278785 13.590713 3.844864 21 C 6.058807 2.198944 1.324499 12.298828 3.606747 22 C 2.315191 6.470872 7.940547 7.774517 4.816367 23 C 7.399911 5.388168 5.502551 14.509887 4.332982 24 C 2.454883 6.711302 8.606246 5.395748 5.557899 25 C 6.398729 1.323689 1.353553 11.755341 4.127486 26 C 3.746160 7.843374 9.620043 4.833160 6.829807 27 C 2.830905 6.581748 8.659820 4.833696 5.643392 28 C 4.880748 8.714217 10.557460 3.511202 7.934429 29 C 4.216564 7.593139 9.686680 3.511404 6.934837 30 C 5.074062 8.606712 10.592798 2.591969 7.985353 31 C 6.468612 9.742955 11.734413 1.163411 9.304342 32 H 3.329294 4.966596 6.102444 10.940508 2.143367 33 H 2.969607 2.734579 4.159821 9.483070 2.160987 34 H 4.073812 3.303558 3.919816 11.139349 2.194416 35 H 2.799434 5.293515 7.178719 9.319628 2.834081 36 H 4.064419 5.510557 6.986972 11.066623 2.768379 37 H 3.256807 6.387291 7.988639 10.134007 3.502403 38 H 3.793484 1.917584 4.052116 9.746481 1.934177 39 H 5.279787 3.545460 4.959674 11.539042 2.710647 40 H 7.586654 6.078351 5.814870 15.074837 4.730523 41 H 7.581826 5.306065 5.861900 14.000971 4.714302 42 H 6.412373 3.228129 2.153226 12.904749 4.016949 43 H 3.359316 7.332639 8.684124 7.746325 5.836284 44 H 7.099969 2.103223 2.150471 11.915426 4.961060 45 H 4.111233 8.212583 9.824485 5.633537 7.107029 46 H 2.449646 5.895689 8.055551 5.652301 4.884079 47 H 5.847288 9.635880 11.396611 3.494429 8.904202 48 H 4.844801 7.772549 9.929848 3.495001 7.274328 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531156 3.906225 3.070550 0.000000 15 C 1.505915 2.910926 3.876382 2.488147 0.000000 16 C 3.157682 3.105509 1.395984 3.814832 4.491107 17 C 3.574820 3.638272 1.397084 3.634970 4.922862 18 C 3.676253 4.457504 5.915106 4.280828 2.221027 19 C 4.438874 4.407601 2.451923 4.834518 5.829653 20 C 4.749215 4.804647 2.442783 4.687742 6.175915 21 C 4.910039 2.533988 3.634461 6.129082 5.439312 22 C 3.914219 4.586002 6.197346 4.757944 2.438770 23 C 5.074129 5.089101 2.797996 5.178458 6.532462 24 C 4.942932 5.584287 7.054909 5.333697 3.585189 25 C 5.644457 3.479007 4.239413 6.575181 6.147391 26 C 6.174395 6.688642 8.337757 6.626534 4.732203 27 C 5.224117 5.879825 7.088048 5.358379 4.123977 28 C 7.366481 7.826649 9.445932 7.698509 5.979959 29 C 6.587028 7.145051 8.358300 6.633198 5.509673 30 C 7.549176 8.031793 9.460651 7.706549 6.310351 31 C 8.923595 9.356354 10.761263 9.011708 7.720726 32 H 1.094141 2.814852 2.634803 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577936 34 H 2.768171 1.089816 2.828858 4.236816 3.133915 35 H 2.167550 4.191156 3.542740 1.090972 2.748348 36 H 2.172171 4.239805 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718950 38 H 3.222966 2.410524 2.732880 3.787454 3.751566 39 H 3.767041 3.870678 2.131130 3.654325 4.951820 40 H 5.147833 5.092879 3.427757 5.607726 6.468715 41 H 5.633869 5.711212 3.427796 5.397229 7.034108 42 H 5.103303 2.873507 3.943809 6.408257 5.626389 43 H 4.947948 5.465524 7.199440 5.796883 3.498536 44 H 6.490812 4.462058 5.036968 7.289593 6.982590 45 H 6.362581 6.833691 8.594218 6.948803 4.863916 46 H 4.571323 5.317902 6.258462 4.576892 3.717022 47 H 8.305935 8.710411 10.422280 8.681976 6.876317 48 H 7.049436 7.600288 8.617990 6.949395 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648155 6.826298 0.000000 19 C 1.385344 2.783685 8.007251 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782367 4.309040 6.828279 4.544217 4.997709 22 C 6.662792 7.301170 1.373794 8.015704 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925625 7.810049 1.470282 9.276379 9.178203 25 C 4.912536 4.341973 7.251138 5.585459 5.076437 26 C 9.127002 9.158039 2.511219 10.493988 10.524769 27 C 8.142665 7.608416 2.482822 9.441239 8.976457 28 C 10.326771 10.156549 3.780605 11.685644 11.535623 29 C 9.464193 8.777860 3.762843 10.745975 10.135727 30 C 10.483981 9.991995 4.273869 11.806142 11.364948 31 C 11.830748 11.211224 5.702409 13.138377 12.574320 32 H 2.737854 3.859110 4.307596 3.969871 4.826645 33 H 4.140044 4.492532 3.632648 5.471896 5.749117 34 H 2.893291 4.121991 4.799244 4.169380 5.116496 35 H 4.550602 3.846174 4.098475 5.568712 4.994154 36 H 3.347443 3.009946 5.347786 4.129444 3.849079 37 H 4.527761 4.636981 4.296852 5.489771 5.580047 38 H 4.022891 2.899624 4.939123 5.077611 4.220350 39 H 3.352806 1.084095 6.620284 3.867723 2.148173 40 H 2.152978 3.867071 8.657558 1.083442 3.411898 41 H 3.843479 2.165798 8.929874 3.401672 1.084156 42 H 3.715677 4.803219 7.103214 4.406084 5.371578 43 H 7.581589 8.340985 2.220599 8.923556 9.593705 44 H 5.798803 4.892125 7.953623 6.368398 5.533185 45 H 9.239621 9.540154 2.745860 10.611023 10.882772 46 H 7.393675 6.663134 2.671016 8.644891 8.016455 47 H 11.250683 11.179921 4.655730 12.619316 12.558671 48 H 9.812823 8.870157 4.630147 11.038672 10.193136 21 22 23 24 25 21 C 0.000000 22 C 6.876659 0.000000 23 C 5.078183 8.854901 0.000000 24 C 7.824603 2.538564 9.812297 0.000000 25 C 2.091044 7.662741 5.632868 7.947974 0.000000 26 C 8.829387 3.025449 11.106021 1.403794 9.023739 27 C 8.036882 3.778160 9.784881 1.403225 7.812226 28 C 9.876205 4.409443 12.213777 2.425971 9.857513 29 C 9.171682 4.960037 11.020395 2.426864 8.756742 30 C 10.036697 5.219097 12.180706 2.803780 9.740282 31 C 11.265900 6.624003 13.452534 4.232337 10.820534 32 H 4.950257 4.211220 4.844612 5.688424 6.038152 33 H 3.198083 3.824762 6.131997 4.665094 3.871316 34 H 2.646750 4.615214 5.107986 6.066492 4.137748 35 H 6.410843 4.871567 5.727240 4.901596 6.527968 36 H 6.153629 5.781594 4.315870 6.398564 6.582421 37 H 7.009737 4.634221 5.932767 5.355331 7.593267 38 H 3.677087 5.671033 5.124262 5.635894 3.138827 39 H 4.687612 7.285937 3.372894 7.435118 4.276386 40 H 5.058648 8.515413 2.162745 9.990325 6.336680 41 H 5.779238 9.439997 2.145544 9.850805 5.539164 42 H 1.081145 6.945191 5.176060 8.214225 3.150664 43 H 7.614915 1.080595 9.826308 2.948789 8.471262 44 H 3.136799 8.480333 6.223309 8.509485 1.081494 45 H 8.945828 2.727641 11.342271 2.165852 9.366132 46 H 7.472804 4.044677 8.889745 2.147374 7.148036 47 H 10.705022 5.068021 13.198554 3.408811 10.745015 48 H 9.528052 5.902218 11.180881 3.410001 8.893738 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520930 8.394568 33 H 5.708467 5.023769 6.822092 6.258355 7.064871 34 H 7.066138 6.560745 8.294003 7.866611 8.653654 35 H 6.255860 4.668983 7.193447 5.858931 7.028327 36 H 7.707179 6.350288 8.764365 7.592834 8.719450 37 H 6.542115 5.514576 7.633464 6.769543 7.737438 38 H 6.934647 5.331836 7.797826 6.407226 7.572437 39 H 8.812577 7.055127 9.703361 8.132251 9.405396 40 H 11.149432 10.262823 12.389808 11.595002 12.599709 41 H 11.223669 9.517507 12.161543 10.599222 11.882322 42 H 9.151808 8.583978 10.278374 9.774466 10.567608 43 H 2.916967 4.325221 4.253997 5.325393 5.300531 44 H 9.582619 8.226109 10.304300 9.050251 10.063760 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872975 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384822 3.251646 0.000000 34 H 10.016978 2.606217 1.778850 0.000000 35 H 8.269227 3.059450 4.266824 4.749618 0.000000 36 H 9.998131 2.496746 4.716834 4.526854 1.776020 37 H 9.044972 2.473781 4.854941 4.877593 1.774120 38 H 8.742513 4.034330 2.601247 3.460970 3.493048 39 H 10.555990 4.319702 4.530220 4.581096 3.546424 40 H 13.958619 4.494197 6.149633 4.650788 6.437652 41 H 13.028848 5.806662 6.602041 6.115928 5.556286 42 H 11.842607 4.914950 3.580115 2.546624 6.846557 43 H 6.634818 5.143027 4.667065 5.398036 5.927130 44 H 11.047526 6.969086 4.766396 5.189974 7.122485 45 H 4.580813 6.844862 5.865878 7.050686 6.737476 46 H 4.596481 5.573978 4.588206 6.089789 3.781746 47 H 2.676233 8.956400 7.684973 9.113136 8.222545 48 H 2.676185 8.049024 6.780387 8.413822 6.059054 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990477 4.822312 0.000000 39 H 3.172069 4.712611 2.411790 0.000000 40 H 4.930473 6.132240 6.056360 4.951074 0.000000 41 H 4.521867 6.288924 4.768183 2.498499 4.300607 42 H 6.420132 7.187040 4.508408 5.357719 4.702281 43 H 6.815462 5.592501 6.667484 8.347231 9.355087 44 H 7.266487 8.339002 3.662842 4.660629 7.154879 45 H 8.032689 6.783834 7.431892 9.306702 11.177772 46 H 5.499939 4.866895 4.470397 6.054653 9.518174 47 H 9.758747 8.563453 8.810108 10.753461 13.285554 48 H 7.825633 7.159773 6.524758 8.119447 11.945104 41 42 43 44 45 41 H 0.000000 42 H 6.242872 0.000000 43 H 10.485524 7.610383 0.000000 44 H 5.806685 4.167879 9.291122 0.000000 45 H 11.654242 9.146142 2.249349 10.006694 0.000000 46 H 8.509533 8.080243 4.798976 7.538779 4.298493 47 H 13.206995 11.060164 4.700283 11.197285 2.451451 48 H 10.551825 10.217332 6.348166 9.072676 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741425 0.0622863 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2521576866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2472 690. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 814 238. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000384 -0.000003119 -0.000002141 2 9 0.000000332 -0.000002295 -0.000000795 3 9 -0.000000143 0.000001429 -0.000000215 4 8 -0.000000111 0.000001464 0.000000551 5 7 0.000000016 -0.000000997 0.000002966 6 7 0.000000191 -0.000000198 -0.000001374 7 7 -0.000000116 0.000000324 0.000003645 8 7 -0.000000032 -0.000001135 0.000005260 9 7 -0.000000296 0.000002404 -0.000000004 10 6 -0.000000028 0.000000052 0.000000104 11 6 0.000000053 -0.000000356 -0.000001672 12 6 0.000000098 -0.000001343 0.000001349 13 6 -0.000000066 0.000000437 -0.000000064 14 6 -0.000000017 0.000001047 -0.000002884 15 6 0.000000194 -0.000001130 -0.000001531 16 6 0.000000025 -0.000000812 -0.000000363 17 6 -0.000000239 0.000001987 0.000000341 18 6 0.000000091 -0.000001180 -0.000001497 19 6 0.000000168 -0.000000463 -0.000000440 20 6 -0.000000334 0.000002345 0.000000272 21 6 0.000000035 -0.000001849 0.000003861 22 6 0.000000453 -0.000002862 -0.000001841 23 6 -0.000000145 0.000001143 -0.000000240 24 6 0.000000124 -0.000000440 -0.000001149 25 6 -0.000000268 0.000000270 0.000005210 26 6 0.000000221 -0.000001364 -0.000001238 27 6 -0.000000127 0.000001216 -0.000000803 28 6 0.000000100 -0.000000680 -0.000000789 29 6 -0.000000350 0.000001933 -0.000000491 30 6 -0.000000153 0.000001031 -0.000000568 31 6 -0.000000064 0.000001853 -0.000000305 32 1 0.000000230 -0.000001321 -0.000002141 33 1 0.000000119 -0.000001495 0.000001429 34 1 0.000000264 -0.000002499 0.000000878 35 1 -0.000000155 0.000002079 -0.000002438 36 1 -0.000000076 0.000001588 -0.000002906 37 1 0.000000048 0.000000738 -0.000004091 38 1 -0.000000266 0.000001580 0.000001791 39 1 -0.000000372 0.000002937 0.000000646 40 1 0.000000184 -0.000001439 -0.000000842 41 1 -0.000000448 0.000003582 0.000000511 42 1 0.000000247 -0.000003008 0.000003422 43 1 0.000000510 -0.000003828 -0.000002021 44 1 -0.000000348 0.000001168 0.000006063 45 1 0.000000397 -0.000002627 -0.000001614 46 1 -0.000000180 0.000001909 -0.000000634 47 1 0.000000223 -0.000001332 -0.000001056 48 1 -0.000000370 0.000003254 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006063 RMS 0.000001642 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 0.000000031 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 70 DE= 1.23D-11 DEPred=-3.35D-12 R=-3.67D+00 Trust test=-3.67D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00039 0.00199 0.00331 0.00373 0.00513 Eigenvalues --- 0.00530 0.00986 0.01267 0.01370 0.01485 Eigenvalues --- 0.01786 0.01820 0.01847 0.01965 0.02061 Eigenvalues --- 0.02113 0.02130 0.02149 0.02162 0.02170 Eigenvalues --- 0.02178 0.02189 0.02199 0.02219 0.02231 Eigenvalues --- 0.02238 0.02261 0.02268 0.02284 0.02350 Eigenvalues --- 0.02455 0.02505 0.02921 0.03780 0.04145 Eigenvalues --- 0.04752 0.04904 0.05159 0.05535 0.05592 Eigenvalues --- 0.05647 0.05742 0.05943 0.06061 0.06620 Eigenvalues --- 0.06800 0.07934 0.08914 0.09276 0.12399 Eigenvalues --- 0.13655 0.14931 0.14989 0.15909 0.15926 Eigenvalues --- 0.15988 0.16000 0.16006 0.16006 0.16009 Eigenvalues --- 0.16056 0.16109 0.16258 0.16443 0.17182 Eigenvalues --- 0.17824 0.18462 0.19685 0.20684 0.21801 Eigenvalues --- 0.22443 0.22549 0.22989 0.23462 0.23912 Eigenvalues --- 0.23975 0.24275 0.24601 0.24718 0.24971 Eigenvalues --- 0.25072 0.25744 0.25880 0.26259 0.26854 Eigenvalues --- 0.27460 0.28512 0.29274 0.30377 0.31696 Eigenvalues --- 0.32059 0.32854 0.33591 0.34360 0.34439 Eigenvalues --- 0.34509 0.34548 0.34617 0.34832 0.35177 Eigenvalues --- 0.35380 0.35398 0.35464 0.35479 0.35518 Eigenvalues --- 0.35571 0.35618 0.35864 0.35970 0.36363 Eigenvalues --- 0.38269 0.40847 0.41174 0.41763 0.42194 Eigenvalues --- 0.42841 0.43300 0.44615 0.45395 0.45648 Eigenvalues --- 0.46363 0.47016 0.47098 0.47536 0.47623 Eigenvalues --- 0.47718 0.48477 0.49898 0.51444 0.51982 Eigenvalues --- 0.53255 0.54475 0.55399 0.56596 0.61065 Eigenvalues --- 0.62908 0.65347 1.25405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.35757241D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44633 0.55367 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 0.00000 -0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 -0.00000 0.00000 2.63803 R25 2.64011 0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 -0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 0.00000 -0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 0.00000 1.90527 A27 2.14809 -0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 -0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 0.00000 -0.00000 0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 -0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 -0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 -0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 -0.00000 0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 -0.00000 0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 0.00000 -0.00000 0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 0.00000 -0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 -0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72555 -0.00000 -0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 -0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11946 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03299 0.00000 -0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 -0.00000 0.00000 0.00000 0.00000 -0.92453 D31 1.24660 0.00000 0.00000 0.00000 0.00000 1.24660 D32 -2.98885 -0.00000 0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 0.00000 0.00000 -2.99463 D34 -0.82350 0.00000 0.00000 0.00000 0.00000 -0.82350 D35 1.22423 -0.00000 0.00000 0.00000 0.00000 1.22424 D36 1.17167 0.00000 0.00000 0.00000 0.00000 1.17167 D37 -2.94039 0.00000 0.00000 0.00000 0.00000 -2.94038 D38 -0.89265 0.00000 0.00000 0.00000 0.00000 -0.89264 D39 1.15747 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 0.00000 0.00000 -0.00000 0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 -0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 -0.00000 0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 -0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01309 -0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92718 -0.00000 0.00000 0.00000 0.00001 1.92719 D64 -1.24575 -0.00000 0.00000 0.00000 0.00001 -1.24574 D65 -2.17267 -0.00000 0.00000 0.00000 0.00001 -2.17266 D66 0.93759 0.00000 0.00001 0.00000 0.00001 0.93760 D67 -0.11052 -0.00000 0.00000 0.00000 0.00001 -0.11051 D68 2.99973 0.00000 0.00001 0.00000 0.00001 2.99974 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 -0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12051 -0.00000 -0.00001 -0.00000 -0.00001 -3.12052 D90 0.02140 -0.00000 -0.00001 -0.00000 -0.00001 0.02139 D91 0.01997 -0.00000 -0.00001 -0.00000 -0.00001 0.01996 D92 -3.12130 -0.00000 -0.00001 -0.00000 -0.00001 -3.12132 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D102 0.00199 -0.00000 -0.00000 0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D107 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.423442D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713801 2.562423 2 9 0 -3.569246 -1.143954 1.731354 3 9 0 -7.010177 -1.112386 -1.438987 4 8 0 -0.873667 0.291261 -1.258023 5 7 0 -2.131458 2.040655 0.731685 6 7 0 1.550469 -1.017449 0.229472 7 7 0 -1.824189 2.743500 -0.380973 8 7 0 -3.485722 3.761329 0.752636 9 7 0 8.661928 0.927576 -1.671000 10 6 0 -1.561455 -0.209443 -0.138605 11 6 0 -0.886588 -1.561877 0.255934 12 6 0 -1.438694 0.801549 1.026229 13 6 0 -3.038262 -0.457416 -0.476342 14 6 0 -0.805195 -2.513049 -0.941183 15 6 0 0.478581 -1.382903 0.865904 16 6 0 -3.968997 -0.908058 0.461434 17 6 0 -3.519368 -0.241672 -1.770110 18 6 0 2.652343 -0.968162 1.054878 19 6 0 -5.304113 -1.135602 0.170117 20 6 0 -4.850935 -0.455914 -2.113841 21 6 0 -3.122947 2.659236 1.391450 22 6 0 2.404348 -1.315427 2.360718 23 6 0 -5.722302 -0.899858 -1.131285 24 6 0 3.949162 -0.565487 0.491106 25 6 0 -2.666632 3.762962 -0.324951 26 6 0 5.113454 -0.519693 1.274027 27 6 0 4.034983 -0.215411 -0.865037 28 6 0 6.325589 -0.136980 0.724158 29 6 0 5.242165 0.168919 -1.426826 30 6 0 6.397468 0.210546 -0.633506 31 6 0 7.645512 0.605727 -1.205343 32 1 0 -1.526746 -2.011921 1.020656 33 1 0 -0.380789 1.026748 1.183410 34 1 0 -1.859955 0.400832 1.948002 35 1 0 -0.152251 -2.099670 -1.711248 36 1 0 -1.796762 -2.677398 -1.370572 37 1 0 -0.403623 -3.479062 -0.624239 38 1 0 -1.072803 1.246452 -1.314457 39 1 0 -2.815693 0.097130 -2.521986 40 1 0 -5.988984 -1.484005 0.933932 41 1 0 -5.210757 -0.284934 -3.122151 42 1 0 -3.536274 2.282163 2.316572 43 1 0 3.087457 -1.360537 3.196788 44 1 0 -2.681026 4.529532 -1.087704 45 1 0 5.079871 -0.785953 2.325175 46 1 0 3.137072 -0.249141 -1.471457 47 1 0 7.218667 -0.105748 1.339029 48 1 0 5.296492 0.437609 -2.476487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753218 4.678896 0.000000 4 O 4.610609 4.273448 6.297596 0.000000 5 N 5.075412 3.634323 6.201241 2.932807 0.000000 6 N 2.562361 5.336959 8.722238 3.130783 4.812567 7 N 5.930094 4.755991 6.548414 2.772397 1.351449 8 N 7.155951 5.002665 6.401413 4.786120 2.189792 9 N 9.352613 12.863470 15.806016 9.565721 11.113461 10 C 3.861226 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672118 2.970090 6.386068 2.407791 1.449849 13 C 5.017566 2.372172 4.139056 2.420126 2.919243 14 C 3.916350 4.081280 6.380553 2.822983 5.029282 15 C 1.749924 4.146203 7.840102 3.023651 4.307095 16 C 5.229513 1.352089 3.591953 3.738444 3.484895 17 C 6.259356 3.616193 3.612967 2.746996 3.659822 18 C 2.537978 6.260726 9.980203 4.400955 5.660581 19 C 6.536789 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661055 21 C 5.958781 3.844342 6.111224 4.205505 1.342007 22 C 1.711966 6.009104 10.154421 5.140245 5.872867 23 C 7.497862 3.590255 1.341071 4.994406 5.001144 24 C 3.979085 7.641944 11.141431 5.201265 6.619954 25 C 7.072232 5.396380 6.623932 4.017220 2.090271 26 C 4.702262 8.717117 12.437611 6.550920 7.703134 27 C 4.977247 8.088741 11.096375 4.950353 6.757540 28 C 6.077374 9.996809 13.545230 7.479420 8.732914 29 C 6.294724 9.451915 12.319163 6.119385 7.907774 30 C 6.767011 10.332600 13.496811 7.298353 8.829248 31 C 8.191564 11.724179 14.757903 8.525144 10.069768 32 H 2.767124 2.330292 6.076761 3.305078 4.107621 33 H 3.270274 3.895953 7.443229 2.597010 2.072897 34 H 3.416084 2.314082 6.347150 3.356093 2.059650 35 H 4.385223 4.943759 6.933974 2.538189 5.198795 36 H 4.784489 3.887814 5.443679 3.110901 5.176054 37 H 3.821727 4.585054 7.064809 3.852007 5.940642 38 H 5.207869 4.606868 6.389995 0.977358 2.436844 39 H 6.469665 4.494333 4.497723 2.325243 3.851214 40 H 6.938359 2.570340 2.609920 5.841463 5.229210 41 H 8.360995 5.195092 2.599159 4.755767 5.453669 42 H 5.866378 3.475894 6.139640 4.881689 2.131596 43 H 2.446067 6.819538 11.113694 6.185813 6.699396 44 H 8.005363 6.397223 7.120125 4.610693 3.131567 45 H 4.432917 8.676866 12.666678 7.031665 7.907729 46 H 4.909959 7.485546 10.183954 4.052607 6.152594 47 H 6.775319 10.844854 14.532402 8.508124 9.612531 48 H 7.118627 9.940251 12.447208 6.291021 8.248428 6 7 8 9 10 6 N 0.000000 7 N 5.089764 0.000000 8 N 6.962301 2.254271 0.000000 9 N 7.613656 10.720093 12.707068 0.000000 10 C 3.236113 2.974499 4.501570 10.399934 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588687 2.428991 3.609082 10.455310 1.547260 13 C 4.676351 3.424753 4.416833 11.842291 1.535094 14 C 3.025956 5.383632 7.030083 10.099354 2.553951 15 C 1.299056 4.887193 6.495510 8.873633 2.558866 16 C 5.525421 4.317838 4.703352 12.940521 2.577666 17 C 5.504853 3.703321 4.731744 12.237685 2.548779 18 C 1.377625 5.989778 7.754694 6.865810 4.444789 19 C 6.855857 5.240324 5.256025 14.237159 3.867889 20 C 6.839913 4.732893 5.278791 13.590718 3.844864 21 C 6.058797 2.198944 1.324499 12.298802 3.606749 22 C 2.315191 6.470879 7.940548 7.774517 4.816369 23 C 7.399911 5.388164 5.502555 14.509889 4.332982 24 C 2.454883 6.711296 8.606232 5.395748 5.557896 25 C 6.398723 1.323689 1.353553 11.755320 4.127486 26 C 3.746161 7.843363 9.620022 4.833160 6.829803 27 C 2.830905 6.581744 8.659811 4.833696 5.643391 28 C 4.880749 8.714204 10.557435 3.511202 7.934423 29 C 4.216564 7.593131 9.686665 3.511404 6.934834 30 C 5.074062 8.606699 10.592776 2.591969 7.985348 31 C 6.468612 9.742940 11.734389 1.163411 9.304337 32 H 3.329295 4.966595 6.102445 10.940509 2.143366 33 H 2.969595 2.734581 4.159820 9.483049 2.160987 34 H 4.073802 3.303558 3.919815 11.139329 2.194416 35 H 2.799437 5.293515 7.178722 9.319635 2.834082 36 H 4.064422 5.510553 6.986974 11.066630 2.768378 37 H 3.256814 6.387289 7.988641 10.134021 3.502403 38 H 3.793484 1.917584 4.052118 9.746476 1.934177 39 H 5.279790 3.545461 4.959682 11.539047 2.710647 40 H 7.586652 6.078346 5.814870 15.074833 4.730523 41 H 7.581829 5.306064 5.861908 14.000978 4.714302 42 H 6.412362 3.228129 2.153226 12.904719 4.016951 43 H 3.359316 7.332650 8.684127 7.746325 5.836287 44 H 7.099964 2.103223 2.150471 11.915407 4.961059 45 H 4.111233 8.212571 9.824461 5.633536 7.107024 46 H 2.449646 5.895690 8.055549 5.652301 4.884080 47 H 5.847289 9.635863 11.396582 3.494429 8.904196 48 H 4.844801 7.772542 9.929836 3.495001 7.274326 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814836 4.491105 17 C 3.574819 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457497 5.915106 4.280830 2.221027 19 C 4.438874 4.407600 2.451923 4.834522 5.829651 20 C 4.749214 4.804648 2.442783 4.687744 6.175915 21 C 4.910040 2.533988 3.634465 6.129085 5.439309 22 C 3.914219 4.586003 6.197346 4.757942 2.438770 23 C 5.074128 5.089101 2.797995 5.178462 6.532461 24 C 4.942932 5.584276 7.054908 5.333701 3.585189 25 C 5.644457 3.479007 4.239412 6.575181 6.147392 26 C 6.174396 6.688627 8.337754 6.626540 4.732203 27 C 5.224117 5.879816 7.088049 5.358383 4.123977 28 C 7.366482 7.826632 9.445929 7.698516 5.979959 29 C 6.587029 7.145039 8.358300 6.633202 5.509673 30 C 7.549176 8.031777 9.460649 7.706556 6.310352 31 C 8.923596 9.356338 10.761261 9.011715 7.720726 32 H 1.094141 2.814853 2.634800 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150203 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133911 35 H 2.167550 4.191156 3.542745 1.090972 2.748348 36 H 2.172171 4.239805 2.696162 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732879 3.787452 3.751570 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147833 5.092878 3.427757 5.607731 6.468712 41 H 5.633869 5.711214 3.427796 5.397230 7.034108 42 H 5.103304 2.873507 3.943815 6.408261 5.626385 43 H 4.947948 5.465527 7.199440 5.796880 3.498535 44 H 6.490811 4.462057 5.036966 7.289592 6.982591 45 H 6.362582 6.833675 8.594214 6.948810 4.863917 46 H 4.571323 5.317897 6.258465 4.576893 3.717022 47 H 8.305936 8.710393 10.422276 8.681983 6.876317 48 H 7.049436 7.600277 8.617991 6.949399 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648152 6.826299 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161027 2.425656 0.000000 21 C 3.782369 4.309046 6.828270 4.544219 4.997716 22 C 6.662789 7.301172 1.373794 8.015700 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925622 7.810051 1.470282 9.276377 9.178206 25 C 4.912533 4.341974 7.251135 5.585456 5.076438 26 C 9.126996 9.158040 2.511219 10.493982 10.524770 27 C 8.142664 7.608421 2.482822 9.441239 8.976463 28 C 10.326765 10.156550 3.780605 11.685639 11.535625 29 C 9.464191 8.777864 3.762844 10.745975 10.135733 30 C 10.483977 9.991998 4.273870 11.806139 11.364952 31 C 11.830744 11.211226 5.702409 13.138375 12.574324 32 H 2.737852 3.859107 4.307596 3.969868 4.826641 33 H 4.140044 4.492533 3.632640 5.471896 5.749118 34 H 2.893291 4.121992 4.799234 4.169379 5.116497 35 H 4.550608 3.846180 4.098476 5.568719 4.994161 36 H 3.347449 3.009944 5.347787 4.129451 3.849080 37 H 4.527763 4.636980 4.296857 5.489773 5.580047 38 H 4.022890 2.899623 4.939127 5.077610 4.220349 39 H 3.352806 1.084095 6.620289 3.867722 2.148173 40 H 2.152978 3.867071 8.657554 1.083442 3.411898 41 H 3.843479 2.165798 8.929877 3.401673 1.084156 42 H 3.715682 4.803228 7.103201 4.406091 5.371588 43 H 7.581585 8.340987 2.220599 8.923551 9.593705 44 H 5.798799 4.892124 7.953623 6.368393 5.533184 45 H 9.239613 9.540153 2.745860 10.611015 10.882771 46 H 7.393677 6.663141 2.671016 8.644893 8.016463 47 H 11.250676 11.179921 4.655730 12.619310 12.558671 48 H 9.812823 8.870163 4.630147 11.038674 10.193144 21 22 23 24 25 21 C 0.000000 22 C 6.876657 0.000000 23 C 5.078187 8.854898 0.000000 24 C 7.824588 2.538564 9.812297 0.000000 25 C 2.091044 7.662747 5.632866 7.947965 0.000000 26 C 8.829365 3.025449 11.106020 1.403795 9.023725 27 C 8.036870 3.778160 9.784884 1.403225 7.812220 28 C 9.876180 4.409443 12.213776 2.425971 9.857495 29 C 9.171666 4.960038 11.020398 2.426864 8.756732 30 C 10.036674 5.219097 12.180707 2.803780 9.740266 31 C 11.265875 6.624003 13.452536 4.232337 10.820515 32 H 4.950258 4.211220 4.844608 5.688424 6.038151 33 H 3.198082 3.824765 6.131997 4.665080 3.871317 34 H 2.646750 4.615210 5.107986 6.066479 4.137748 35 H 6.410846 4.871564 5.727248 4.901599 6.527969 36 H 6.153632 5.781593 4.315874 6.398567 6.582419 37 H 7.009738 4.634219 5.932768 5.355339 7.593267 38 H 3.677089 5.671042 5.124260 5.635895 3.138828 39 H 4.687619 7.285942 3.372894 7.435123 4.276390 40 H 5.058649 8.515407 2.162745 9.990321 6.336676 41 H 5.779246 9.439999 2.145544 9.850810 5.539166 42 H 1.081145 6.945185 5.176069 8.214207 3.150664 43 H 7.614915 1.080595 9.826306 2.948789 8.471270 44 H 3.136799 8.480341 6.223306 8.509480 1.081494 45 H 8.945803 2.727641 11.342267 2.165853 9.366115 46 H 7.472799 4.044677 8.889751 2.147374 7.148037 47 H 10.704993 5.068021 13.198551 3.408812 10.744994 48 H 9.528038 5.902218 11.180886 3.410001 8.893730 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520931 8.394569 33 H 5.708450 5.023756 6.822072 6.258339 7.064852 34 H 7.066120 6.560734 8.293984 7.866598 8.653637 35 H 6.255865 4.668986 7.193453 5.858935 7.028332 36 H 7.707184 6.350291 8.764371 7.592838 8.719455 37 H 6.542127 5.514583 7.633478 6.769553 7.737451 38 H 6.934645 5.331838 7.797822 6.407225 7.572434 39 H 8.812580 7.055134 9.703365 8.132257 9.405401 40 H 11.149426 10.262822 12.389801 11.595001 12.599705 41 H 11.223673 9.517515 12.161548 10.599230 11.882329 42 H 9.151781 8.583964 10.278345 9.774448 10.567582 43 H 2.916967 4.325222 4.253997 5.325393 5.300531 44 H 9.582607 8.226106 10.304284 9.050243 10.063746 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384802 3.251649 0.000000 34 H 10.016959 2.606218 1.778850 0.000000 35 H 8.269233 3.059450 4.266821 4.749617 0.000000 36 H 9.998137 2.496746 4.716832 4.526856 1.776020 37 H 9.044986 2.473780 4.854940 4.877592 1.774120 38 H 8.742508 4.034329 2.601248 3.460971 3.493048 39 H 10.555995 4.319699 4.530222 4.581098 3.546428 40 H 13.958615 4.494194 6.149632 4.650787 6.437660 41 H 13.028855 5.806657 6.602042 6.115929 5.556293 42 H 11.842578 4.914952 3.580113 2.546624 6.846561 43 H 6.634818 5.143026 4.667071 5.398034 5.927127 44 H 11.047509 6.969085 4.766397 5.189974 7.122486 45 H 4.580812 6.844863 5.865860 7.050667 6.737482 46 H 4.596481 5.573978 4.588197 6.089782 3.781746 47 H 2.676233 8.956401 7.684953 9.113114 8.222551 48 H 2.676185 8.049025 6.780372 8.413810 6.059058 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990471 4.822311 0.000000 39 H 3.172063 4.712608 2.411790 0.000000 40 H 4.930481 6.132243 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300607 42 H 6.420138 7.187043 4.508410 5.357728 4.702286 43 H 6.815460 5.592498 6.667495 8.347236 9.355080 44 H 7.266483 8.339001 3.662842 4.660631 7.154874 45 H 8.032695 6.783847 7.431890 9.306704 11.177762 46 H 5.499939 4.866898 4.470402 6.054662 9.518176 47 H 9.758754 8.563468 8.810103 10.753464 13.285546 48 H 7.825636 7.159781 6.524758 8.119455 11.945105 41 42 43 44 45 41 H 0.000000 42 H 6.242883 0.000000 43 H 10.485526 7.610378 0.000000 44 H 5.806685 4.167878 9.291134 0.000000 45 H 11.654244 9.146112 2.249349 10.006680 0.000000 46 H 8.509543 8.080236 4.798976 7.538782 4.298494 47 H 13.206999 11.060130 4.700283 11.197266 2.451451 48 H 10.551835 10.217316 6.348167 9.072670 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741425 0.0622864 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2523240242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1639 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000470 -0.000003145 -0.000002089 2 9 0.000000306 -0.000002329 -0.000000703 3 9 -0.000000152 0.000001434 -0.000000234 4 8 -0.000000224 0.000001489 0.000000618 5 7 -0.000000039 -0.000000974 0.000002933 6 7 0.000000055 -0.000000263 -0.000001374 7 7 -0.000000163 0.000000348 0.000003799 8 7 -0.000000105 -0.000001122 0.000005308 9 7 -0.000000304 0.000002400 0.000000001 10 6 -0.000000025 0.000000084 0.000000097 11 6 0.000000103 -0.000000378 -0.000001690 12 6 0.000000121 -0.000001350 0.000001295 13 6 -0.000000039 0.000000426 -0.000000005 14 6 -0.000000027 0.000001111 -0.000002851 15 6 0.000000177 -0.000001052 -0.000001678 16 6 0.000000096 -0.000000734 -0.000000540 17 6 -0.000000223 0.000001995 0.000000368 18 6 0.000000221 -0.000001210 -0.000001439 19 6 0.000000050 -0.000000475 -0.000000528 20 6 -0.000000287 0.000002358 0.000000260 21 6 0.000000126 -0.000001926 0.000003834 22 6 0.000000387 -0.000002802 -0.000001841 23 6 -0.000000128 0.000001094 -0.000000109 24 6 0.000000098 -0.000000451 -0.000001162 25 6 -0.000000170 0.000000260 0.000005052 26 6 0.000000193 -0.000001359 -0.000001279 27 6 -0.000000124 0.000001211 -0.000000711 28 6 0.000000108 -0.000000625 -0.000000997 29 6 -0.000000202 0.000001960 -0.000000434 30 6 -0.000000111 0.000001029 -0.000000544 31 6 -0.000000177 0.000001804 -0.000000264 32 1 0.000000248 -0.000001356 -0.000002130 33 1 0.000000122 -0.000001498 0.000001434 34 1 0.000000272 -0.000002495 0.000000869 35 1 -0.000000162 0.000002066 -0.000002437 36 1 -0.000000077 0.000001578 -0.000002911 37 1 0.000000065 0.000000720 -0.000004102 38 1 -0.000000243 0.000001528 0.000001807 39 1 -0.000000376 0.000002956 0.000000643 40 1 0.000000209 -0.000001438 -0.000000841 41 1 -0.000000446 0.000003582 0.000000520 42 1 0.000000235 -0.000003015 0.000003407 43 1 0.000000531 -0.000003809 -0.000002003 44 1 -0.000000367 0.000001215 0.000006064 45 1 0.000000362 -0.000002664 -0.000001580 46 1 -0.000000206 0.000001926 -0.000000651 47 1 0.000000199 -0.000001354 -0.000001068 48 1 -0.000000378 0.000003252 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006064 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000014 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 71 DE= -2.14D-11 DEPred=-4.42D-12 R= 4.83D+00 Trust test= 4.83D+00 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00045 0.00198 0.00327 0.00361 0.00511 Eigenvalues --- 0.00531 0.00986 0.01262 0.01370 0.01483 Eigenvalues --- 0.01783 0.01817 0.01842 0.01964 0.02061 Eigenvalues --- 0.02113 0.02130 0.02149 0.02162 0.02170 Eigenvalues --- 0.02178 0.02190 0.02199 0.02219 0.02231 Eigenvalues --- 0.02238 0.02261 0.02268 0.02285 0.02347 Eigenvalues --- 0.02454 0.02504 0.02917 0.03779 0.04115 Eigenvalues --- 0.04750 0.04903 0.05158 0.05536 0.05592 Eigenvalues --- 0.05648 0.05745 0.05943 0.06069 0.06619 Eigenvalues --- 0.06802 0.07934 0.08913 0.09276 0.12396 Eigenvalues --- 0.13634 0.14926 0.14981 0.15905 0.15924 Eigenvalues --- 0.15988 0.16000 0.16006 0.16006 0.16009 Eigenvalues --- 0.16056 0.16107 0.16253 0.16440 0.17183 Eigenvalues --- 0.17813 0.18450 0.19675 0.20678 0.21794 Eigenvalues --- 0.22441 0.22547 0.23010 0.23462 0.23911 Eigenvalues --- 0.23967 0.24272 0.24600 0.24717 0.24971 Eigenvalues --- 0.25072 0.25743 0.25883 0.26263 0.26867 Eigenvalues --- 0.27463 0.28519 0.29275 0.30322 0.31691 Eigenvalues --- 0.32061 0.32851 0.33591 0.34365 0.34439 Eigenvalues --- 0.34510 0.34549 0.34616 0.34832 0.35178 Eigenvalues --- 0.35380 0.35398 0.35463 0.35480 0.35519 Eigenvalues --- 0.35570 0.35616 0.35864 0.35969 0.36364 Eigenvalues --- 0.38271 0.40836 0.41186 0.41752 0.42186 Eigenvalues --- 0.42837 0.43301 0.44593 0.45381 0.45644 Eigenvalues --- 0.46359 0.47020 0.47095 0.47535 0.47623 Eigenvalues --- 0.47716 0.48475 0.49867 0.51453 0.51990 Eigenvalues --- 0.53252 0.54492 0.55393 0.56595 0.61060 Eigenvalues --- 0.62889 0.65351 1.25404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.46068100D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.48164834D-04 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 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 -0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80482 -0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72555 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 -0.00000 -0.00000 -3.11946 D13 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 0.00000 0.00000 0.03299 D20 -0.00835 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24659 D32 -2.98885 -0.00000 0.00000 -0.00001 -0.00001 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00001 -0.00001 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82351 D35 1.22424 -0.00000 0.00000 -0.00001 -0.00001 1.22423 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00001 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89264 -0.00000 0.00000 -0.00001 -0.00001 -0.89265 D39 1.15748 -0.00000 0.00000 -0.00000 -0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 -0.00001 -0.00001 1.92718 D64 -1.24574 -0.00000 0.00000 -0.00001 -0.00001 -1.24575 D65 -2.17266 -0.00000 0.00000 -0.00001 -0.00001 -2.17267 D66 0.93760 -0.00000 0.00000 -0.00001 -0.00001 0.93758 D67 -0.11051 -0.00000 0.00000 -0.00001 -0.00001 -0.11053 D68 2.99974 -0.00000 0.00000 -0.00001 -0.00001 2.99973 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12052 0.00000 0.00000 -0.00000 -0.00000 -3.12052 D90 0.02139 0.00000 0.00000 -0.00000 -0.00000 0.02139 D91 0.01996 0.00000 0.00000 -0.00000 -0.00000 0.01995 D92 -3.12132 -0.00000 0.00000 -0.00001 -0.00001 -3.12132 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 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 0.000020 0.000004 NO Predicted change in Energy=-1.948212D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713770 2.562431 2 9 0 -3.569252 -1.143968 1.731346 3 9 0 -7.010168 -1.112398 -1.439011 4 8 0 -0.873666 0.291277 -1.258010 5 7 0 -2.131475 2.040656 0.731700 6 7 0 1.550473 -1.017444 0.229472 7 7 0 -1.824200 2.743509 -0.380952 8 7 0 -3.485750 3.761320 0.752650 9 7 0 8.661941 0.927529 -1.671019 10 6 0 -1.561457 -0.209435 -0.138597 11 6 0 -0.886584 -1.561868 0.255937 12 6 0 -1.438706 0.801552 1.026242 13 6 0 -3.038260 -0.457414 -0.476343 14 6 0 -0.805189 -2.513037 -0.941181 15 6 0 0.478584 -1.382890 0.865908 16 6 0 -3.968998 -0.908066 0.461426 17 6 0 -3.519362 -0.241664 -1.770112 18 6 0 2.652346 -0.968150 1.054879 19 6 0 -5.304111 -1.135615 0.170101 20 6 0 -4.850926 -0.455910 -2.113850 21 6 0 -3.122974 2.659226 1.391460 22 6 0 2.404350 -1.315399 2.360722 23 6 0 -5.722296 -0.899865 -1.131301 24 6 0 3.949167 -0.565485 0.491102 25 6 0 -2.666651 3.762965 -0.324930 26 6 0 5.113458 -0.519681 1.274025 27 6 0 4.034991 -0.215430 -0.865046 28 6 0 6.325594 -0.136980 0.724152 29 6 0 5.242176 0.168887 -1.426839 30 6 0 6.397478 0.210524 -0.633517 31 6 0 7.645523 0.605691 -1.205358 32 1 0 -1.526741 -2.011917 1.020660 33 1 0 -0.380803 1.026756 1.183429 34 1 0 -1.859970 0.400829 1.948010 35 1 0 -0.152248 -2.099652 -1.711246 36 1 0 -1.796755 -2.677390 -1.370569 37 1 0 -0.403610 -3.479049 -0.624241 38 1 0 -1.072804 1.246467 -1.314440 39 1 0 -2.815685 0.097147 -2.521982 40 1 0 -5.988983 -1.484027 0.933911 41 1 0 -5.210744 -0.284925 -3.122160 42 1 0 -3.536307 2.282144 2.316575 43 1 0 3.087458 -1.360501 3.196793 44 1 0 -2.681043 4.529540 -1.087679 45 1 0 5.079871 -0.785924 2.325177 46 1 0 3.137082 -0.249168 -1.471467 47 1 0 7.218672 -0.105740 1.339025 48 1 0 5.296506 0.437560 -2.476504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753222 4.678896 0.000000 4 O 4.610598 4.273448 6.297596 0.000000 5 N 5.075398 3.634326 6.201240 2.932806 0.000000 6 N 2.562361 5.336967 8.722237 3.130783 4.812582 7 N 5.930077 4.755995 6.548417 2.772398 1.351449 8 N 7.155937 5.002667 6.401408 4.786119 2.189792 9 N 9.352613 12.863486 15.806016 9.565731 11.113503 10 C 3.861219 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369706 2.392979 3.841130 12 C 3.672105 2.970091 6.386067 2.407791 1.449849 13 C 5.017564 2.372172 4.139056 2.420126 2.919243 14 C 3.916357 4.081274 6.380548 2.822985 5.029282 15 C 1.749924 4.146208 7.840103 3.023647 4.307097 16 C 5.229515 1.352089 3.591953 3.738443 3.484896 17 C 6.259354 3.616193 3.612967 2.746995 3.659819 18 C 2.537978 6.260735 9.980204 4.400951 5.660592 19 C 6.536793 2.333944 2.345295 4.868713 4.524347 20 C 7.405309 4.111162 2.355570 4.136345 4.661052 21 C 5.958769 3.844343 6.111218 4.205503 1.342007 22 C 1.711966 6.009112 10.154424 5.140235 5.872863 23 C 7.497865 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641955 11.141431 5.201265 6.619974 25 C 7.072215 5.396384 6.623932 4.017219 2.090271 26 C 4.702261 8.717128 12.437611 6.550917 7.703148 27 C 4.977247 8.088754 11.096374 4.950362 6.757575 28 C 6.077373 9.996822 13.545230 7.479420 8.732936 29 C 6.294724 9.451930 12.319162 6.119396 7.907814 30 C 6.767010 10.332614 13.496811 7.298359 8.829282 31 C 8.191564 11.724194 14.757903 8.525152 10.069807 32 H 2.767125 2.330292 6.076766 3.305078 4.107620 33 H 3.270255 3.895955 7.443228 2.597011 2.072897 34 H 3.416075 2.314084 6.347149 3.356093 2.059650 35 H 4.385230 4.943752 6.933963 2.538190 5.198795 36 H 4.784494 3.887802 5.443671 3.110908 5.176054 37 H 3.821739 4.585049 7.064806 3.852009 5.940642 38 H 5.207854 4.606870 6.389996 0.977358 2.436843 39 H 6.469661 4.494334 4.497723 2.325242 3.851209 40 H 6.938365 2.570340 2.609920 5.841463 5.229211 41 H 8.360995 5.195092 2.599159 4.755766 5.453665 42 H 5.866370 3.475892 6.139630 4.881687 2.131596 43 H 2.446067 6.819546 11.113698 6.185802 6.699389 44 H 8.005346 6.397227 7.120128 4.610693 3.131567 45 H 4.432916 8.676875 12.666679 7.031657 7.907733 46 H 4.909960 7.485559 10.183953 4.052622 6.152636 47 H 6.775318 10.844866 14.532402 8.508122 9.612549 48 H 7.118628 9.940266 12.447207 6.291037 8.248477 6 7 8 9 10 6 N 0.000000 7 N 5.089775 0.000000 8 N 6.962316 2.254271 0.000000 9 N 7.613657 10.720132 12.707122 0.000000 10 C 3.236119 2.974500 4.501569 10.399946 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588702 2.428991 3.609082 10.455342 1.547260 13 C 4.676354 3.424755 4.416830 11.842299 1.535094 14 C 3.025949 5.383634 7.030080 10.099342 2.553951 15 C 1.299056 4.887191 6.495511 8.873633 2.558866 16 C 5.525425 4.317842 4.703351 12.940531 2.577666 17 C 5.504853 3.703322 4.731737 12.237687 2.548778 18 C 1.377625 5.989782 7.754706 6.865811 4.444791 19 C 6.855860 5.240329 5.256023 14.237166 3.867889 20 C 6.839912 4.732894 5.278783 13.590717 3.844864 21 C 6.058814 2.198944 1.324499 12.298852 3.606747 22 C 2.315191 6.470869 7.940545 7.774517 4.816366 23 C 7.399912 5.388167 5.502550 14.509891 4.332982 24 C 2.454883 6.711311 8.606256 5.395748 5.557902 25 C 6.398735 1.323689 1.353553 11.755367 4.127486 26 C 3.746161 7.843370 9.620041 4.833161 6.829805 27 C 2.830905 6.581777 8.659852 4.833696 5.643403 28 C 4.880749 8.714219 10.557463 3.511202 7.934429 29 C 4.216564 7.593170 9.686714 3.511404 6.934848 30 C 5.074062 8.606730 10.592819 2.591969 7.985359 31 C 6.468612 9.742976 11.734438 1.163411 9.304348 32 H 3.329294 4.966595 6.102443 10.940508 2.143367 33 H 2.969615 2.734579 4.159821 9.483087 2.160987 34 H 4.073818 3.303558 3.919815 11.139363 2.194416 35 H 2.799432 5.293516 7.178719 9.319623 2.834081 36 H 4.064418 5.510558 6.986970 11.066619 2.768379 37 H 3.256803 6.387291 7.988639 10.133997 3.502403 38 H 3.793487 1.917584 4.052117 9.746494 1.934177 39 H 5.279787 3.545460 4.959673 11.539046 2.710647 40 H 7.586655 6.078351 5.814869 15.074842 4.730523 41 H 7.581826 5.306064 5.861899 14.000973 4.714302 42 H 6.412380 3.228129 2.153226 12.904772 4.016948 43 H 3.359316 7.332636 8.684121 7.746325 5.836282 44 H 7.099975 2.103223 2.150471 11.915455 4.961060 45 H 4.111233 8.212566 9.824467 5.633537 7.107022 46 H 2.449647 5.895733 8.055595 5.652301 4.884096 47 H 5.847289 9.635874 11.396607 3.494430 8.904200 48 H 4.844802 7.772592 9.929896 3.495001 7.274343 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531156 3.906225 3.070549 0.000000 15 C 1.505915 2.910927 3.876382 2.488147 0.000000 16 C 3.157682 3.105509 1.395984 3.814830 4.491107 17 C 3.574820 3.638272 1.397084 3.634969 4.922862 18 C 3.676253 4.457508 5.915107 4.280827 2.221027 19 C 4.438874 4.407601 2.451923 4.834516 5.829653 20 C 4.749215 4.804647 2.442783 4.687741 6.175915 21 C 4.910039 2.533988 3.634461 6.129082 5.439312 22 C 3.914219 4.586001 6.197345 4.757945 2.438770 23 C 5.074129 5.089101 2.797995 5.178456 6.532462 24 C 4.942932 5.584295 7.054911 5.333694 3.585189 25 C 5.644457 3.479006 4.239412 6.575182 6.147392 26 C 6.174396 6.688640 8.337756 6.626536 4.732203 27 C 5.224117 5.879846 7.088056 5.358370 4.123978 28 C 7.366482 7.826651 9.445932 7.698509 5.979959 29 C 6.587029 7.145072 8.358308 6.633189 5.509673 30 C 7.549176 8.031805 9.460655 7.706545 6.310352 31 C 8.923596 9.356369 10.761268 9.011703 7.720726 32 H 1.094141 2.814851 2.634803 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150205 2.577937 34 H 2.768171 1.089816 2.828858 4.236815 3.133916 35 H 2.167550 4.191157 3.542739 1.090972 2.748349 36 H 2.172171 4.239804 2.696159 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718950 38 H 3.222966 2.410524 2.732880 3.787455 3.751565 39 H 3.767041 3.870678 2.131130 3.654325 4.951820 40 H 5.147833 5.092879 3.427757 5.607723 6.468716 41 H 5.633870 5.711212 3.427796 5.397228 7.034107 42 H 5.103302 2.873507 3.943808 6.408256 5.626389 43 H 4.947948 5.465522 7.199439 5.796884 3.498536 44 H 6.490812 4.462057 5.036967 7.289594 6.982590 45 H 6.362581 6.833679 8.594213 6.948809 4.863916 46 H 4.571324 5.317932 6.258474 4.576877 3.717022 47 H 8.305935 8.710408 10.422278 8.681979 6.876317 48 H 7.049436 7.600316 8.618001 6.949382 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648157 6.826298 0.000000 19 C 1.385344 2.783685 8.007252 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782366 4.309039 6.828284 4.544216 4.997708 22 C 6.662793 7.301169 1.373794 8.015705 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925628 7.810050 1.470282 9.276381 9.178204 25 C 4.912535 4.341972 7.251142 5.585458 5.076436 26 C 9.127001 9.158037 2.511219 10.493987 10.524767 27 C 8.142672 7.608422 2.482822 9.441245 8.976462 28 C 10.326772 10.156549 3.780605 11.685645 11.535622 29 C 9.464200 8.777866 3.762844 10.745981 10.135732 30 C 10.483985 9.991998 4.273870 11.806145 11.364951 31 C 11.830753 11.211228 5.702409 13.138381 12.574323 32 H 2.737854 3.859112 4.307596 3.969872 4.826647 33 H 4.140044 4.492532 3.632653 5.471896 5.749117 34 H 2.893291 4.121991 4.799248 4.169380 5.116496 35 H 4.550600 3.846173 4.098474 5.568710 4.994152 36 H 3.347440 3.009946 5.347785 4.129441 3.849078 37 H 4.527760 4.636981 4.296850 5.489769 5.580047 38 H 4.022891 2.899624 4.939124 5.077611 4.220350 39 H 3.352806 1.084095 6.620284 3.867723 2.148173 40 H 2.152978 3.867071 8.657560 1.083442 3.411898 41 H 3.843479 2.165798 8.929873 3.401672 1.084156 42 H 3.715676 4.803218 7.103219 4.406083 5.371577 43 H 7.581589 8.340984 2.220599 8.923557 9.593704 44 H 5.798803 4.892124 7.953627 6.368397 5.533184 45 H 9.239617 9.540148 2.745859 10.611019 10.882767 46 H 7.393686 6.663145 2.671016 8.644899 8.016463 47 H 11.250682 11.179918 4.655730 12.619315 12.558669 48 H 9.812833 8.870167 4.630147 11.038681 10.193144 21 22 23 24 25 21 C 0.000000 22 C 6.876658 0.000000 23 C 5.078181 8.854901 0.000000 24 C 7.824614 2.538564 9.812298 0.000000 25 C 2.091044 7.662739 5.632867 7.947984 0.000000 26 C 8.829385 3.025449 11.106020 1.403794 9.023736 27 C 8.036910 3.778160 9.784886 1.403225 7.812257 28 C 9.876209 4.409443 12.213777 2.425971 9.857516 29 C 9.171713 4.960037 11.020400 2.426864 8.756777 30 C 10.036716 5.219097 12.180708 2.803780 9.740303 31 C 11.265922 6.624002 13.452538 4.232337 10.820558 32 H 4.950255 4.211221 4.844613 5.688424 6.038151 33 H 3.198083 3.824760 6.131997 4.665103 3.871316 34 H 2.646750 4.615214 5.107986 6.066500 4.137748 35 H 6.410843 4.871568 5.727238 4.901593 6.527969 36 H 6.153628 5.781595 4.315868 6.398562 6.582421 37 H 7.009736 4.634223 5.932766 5.355326 7.593267 38 H 3.677087 5.671030 5.124261 5.635898 3.138828 39 H 4.687611 7.285936 3.372894 7.435119 4.276385 40 H 5.058647 8.515414 2.162745 9.990327 6.336679 41 H 5.779237 9.439997 2.145544 9.850805 5.539163 42 H 1.081145 6.945191 5.176059 8.214235 3.150664 43 H 7.614913 1.080595 9.826309 2.948789 8.471258 44 H 3.136799 8.480330 6.223308 8.509495 1.081494 45 H 8.945812 2.727640 11.342268 2.165852 9.366113 46 H 7.472844 4.044677 8.889752 2.147374 7.148082 47 H 10.705018 5.068020 13.198552 3.408812 10.745010 48 H 9.528094 5.902218 11.180888 3.410001 8.893787 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141344 8.078519 7.520930 8.394568 33 H 5.708465 5.023794 6.822095 6.258380 7.064886 34 H 7.066137 6.560764 8.294006 7.866631 8.653666 35 H 6.255862 4.668974 7.193448 5.858922 7.028323 36 H 7.707181 6.350281 8.764366 7.592826 8.719446 37 H 6.542118 5.514560 7.633465 6.769527 7.737430 38 H 6.934643 5.331854 7.797825 6.407245 7.572446 39 H 8.812574 7.055134 9.703360 8.132258 9.405399 40 H 11.149432 10.262828 12.389809 11.595008 12.599712 41 H 11.223667 9.517511 12.161542 10.599226 11.882324 42 H 9.151806 8.584005 10.278378 9.774495 10.567626 43 H 2.916966 4.325221 4.253996 5.325393 5.300530 44 H 9.582615 8.226142 10.304302 9.050288 10.063781 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384838 3.251646 0.000000 34 H 10.016991 2.606216 1.778850 0.000000 35 H 8.269223 3.059450 4.266826 4.749618 0.000000 36 H 9.998127 2.496746 4.716834 4.526853 1.776020 37 H 9.044963 2.473781 4.854942 4.877592 1.774119 38 H 8.742524 4.034329 2.601247 3.460970 3.493049 39 H 10.555994 4.319704 4.530220 4.581097 3.546423 40 H 13.958624 4.494197 6.149633 4.650788 6.437649 41 H 13.028850 5.806663 6.602040 6.115928 5.556284 42 H 11.842628 4.914948 3.580115 2.546624 6.846557 43 H 6.634818 5.143027 4.667062 5.398035 5.927132 44 H 11.047552 6.969086 4.766396 5.189974 7.122487 45 H 4.580813 6.844863 5.865864 7.050676 6.737483 46 H 4.596481 5.573977 4.588242 6.089815 3.781729 47 H 2.676233 8.956400 7.684971 9.113134 8.222548 48 H 2.676185 8.049023 6.780420 8.413847 6.059041 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990478 4.822313 0.000000 39 H 3.172070 4.712611 2.411790 0.000000 40 H 4.930469 6.132238 6.056360 4.951074 0.000000 41 H 4.521867 6.288924 4.768182 2.498499 4.300607 42 H 6.420129 7.187039 4.508408 5.357718 4.702280 43 H 6.815463 5.592504 6.667480 8.347229 9.355089 44 H 7.266487 8.339002 3.662842 4.660628 7.154878 45 H 8.032694 6.783845 7.431880 9.306696 11.177769 46 H 5.499927 4.866870 4.470428 6.054664 9.518182 47 H 9.758750 8.563458 8.810103 10.753458 13.285554 48 H 7.825622 7.159750 6.524786 8.119458 11.945112 41 42 43 44 45 41 H 0.000000 42 H 6.242871 0.000000 43 H 10.485523 7.610382 0.000000 44 H 5.806684 4.167879 9.291119 0.000000 45 H 11.654238 9.146127 2.249347 10.006675 0.000000 46 H 8.509540 8.080280 4.798977 7.538827 4.298493 47 H 13.206993 11.060161 4.700282 11.197279 2.451451 48 H 10.551832 10.217371 6.348166 9.072729 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741427 0.0622862 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2519054498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2608. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2255 2102. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3528 232. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000377 -0.000003125 -0.000002138 2 9 0.000000312 -0.000002287 -0.000000835 3 9 -0.000000131 0.000001434 -0.000000210 4 8 -0.000000124 0.000001445 0.000000544 5 7 0.000000100 -0.000001116 0.000002988 6 7 0.000000172 -0.000000190 -0.000001346 7 7 -0.000000141 0.000000426 0.000003560 8 7 0.000000054 -0.000001150 0.000005162 9 7 -0.000000233 0.000002435 -0.000000028 10 6 0.000000038 0.000000048 0.000000082 11 6 0.000000083 -0.000000368 -0.000001668 12 6 0.000000117 -0.000001390 0.000001341 13 6 -0.000000022 0.000000458 -0.000000049 14 6 -0.000000015 0.000001058 -0.000002879 15 6 0.000000217 -0.000001113 -0.000001549 16 6 0.000000022 -0.000000848 -0.000000201 17 6 -0.000000314 0.000001995 0.000000228 18 6 0.000000085 -0.000001196 -0.000001527 19 6 0.000000128 -0.000000459 -0.000000468 20 6 -0.000000329 0.000002339 0.000000294 21 6 -0.000000077 -0.000001698 0.000003853 22 6 0.000000444 -0.000002853 -0.000001847 23 6 -0.000000130 0.000001153 -0.000000284 24 6 0.000000113 -0.000000451 -0.000001134 25 6 -0.000000332 0.000000266 0.000005299 26 6 0.000000251 -0.000001369 -0.000001243 27 6 -0.000000097 0.000001239 -0.000000824 28 6 0.000000119 -0.000000647 -0.000000947 29 6 -0.000000208 0.000001958 -0.000000418 30 6 -0.000000059 0.000001067 -0.000000614 31 6 -0.000000361 0.000001747 -0.000000176 32 1 0.000000211 -0.000001328 -0.000002133 33 1 0.000000137 -0.000001488 0.000001427 34 1 0.000000244 -0.000002513 0.000000903 35 1 -0.000000153 0.000002081 -0.000002442 36 1 -0.000000090 0.000001585 -0.000002911 37 1 0.000000050 0.000000740 -0.000004090 38 1 -0.000000275 0.000001583 0.000001809 39 1 -0.000000359 0.000002938 0.000000649 40 1 0.000000188 -0.000001438 -0.000000832 41 1 -0.000000434 0.000003578 0.000000532 42 1 0.000000246 -0.000003041 0.000003459 43 1 0.000000515 -0.000003828 -0.000002006 44 1 -0.000000341 0.000001142 0.000006082 45 1 0.000000396 -0.000002649 -0.000001606 46 1 -0.000000198 0.000001924 -0.000000630 47 1 0.000000196 -0.000001355 -0.000001058 48 1 -0.000000393 0.000003262 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000033 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 72 DE= 3.73D-11 DEPred=-1.95D-12 R=-1.91D+01 Trust test=-1.91D+01 RLast= 4.28D-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 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00048 0.00202 0.00328 0.00367 0.00511 Eigenvalues --- 0.00528 0.00986 0.01260 0.01370 0.01484 Eigenvalues --- 0.01783 0.01818 0.01840 0.01962 0.02061 Eigenvalues --- 0.02113 0.02130 0.02149 0.02162 0.02170 Eigenvalues --- 0.02178 0.02189 0.02198 0.02219 0.02231 Eigenvalues --- 0.02238 0.02261 0.02268 0.02285 0.02345 Eigenvalues --- 0.02455 0.02504 0.02918 0.03776 0.04074 Eigenvalues --- 0.04749 0.04900 0.05154 0.05536 0.05592 Eigenvalues --- 0.05649 0.05750 0.05944 0.06077 0.06620 Eigenvalues --- 0.06804 0.07934 0.08912 0.09275 0.12391 Eigenvalues --- 0.13620 0.14904 0.14986 0.15907 0.15922 Eigenvalues --- 0.15986 0.16000 0.16006 0.16006 0.16009 Eigenvalues --- 0.16056 0.16108 0.16256 0.16438 0.17185 Eigenvalues --- 0.17813 0.18445 0.19677 0.20678 0.21788 Eigenvalues --- 0.22439 0.22545 0.22982 0.23452 0.23908 Eigenvalues --- 0.23972 0.24270 0.24599 0.24713 0.24971 Eigenvalues --- 0.25073 0.25744 0.25885 0.26259 0.26879 Eigenvalues --- 0.27459 0.28527 0.29278 0.30362 0.31691 Eigenvalues --- 0.32071 0.32866 0.33593 0.34359 0.34438 Eigenvalues --- 0.34510 0.34549 0.34614 0.34832 0.35177 Eigenvalues --- 0.35380 0.35398 0.35463 0.35480 0.35520 Eigenvalues --- 0.35572 0.35617 0.35864 0.35970 0.36358 Eigenvalues --- 0.38281 0.40821 0.41161 0.41750 0.42190 Eigenvalues --- 0.42840 0.43297 0.44613 0.45387 0.45637 Eigenvalues --- 0.46361 0.47023 0.47110 0.47536 0.47623 Eigenvalues --- 0.47717 0.48477 0.49903 0.51464 0.51980 Eigenvalues --- 0.53254 0.54480 0.55401 0.56592 0.61056 Eigenvalues --- 0.62869 0.65323 1.25406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.49562944D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.80840517D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 -0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 -0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 -0.00000 -0.00000 1.85445 A18 1.92018 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 -0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 0.00000 0.00000 0.00000 0.00000 1.90527 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89932 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 -0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 -0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 -0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12542 A64 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 -0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00001 -0.00001 3.14046 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72555 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 -0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00001 0.00001 -0.98121 D11 1.10597 0.00000 0.00000 0.00001 0.00001 1.10597 D12 -3.11946 0.00000 0.00000 0.00001 0.00001 -3.11945 D13 2.12778 0.00000 0.00000 0.00001 0.00001 2.12778 D14 -2.06823 0.00000 0.00000 0.00001 0.00001 -2.06822 D15 -0.01047 0.00000 0.00000 0.00001 0.00001 -0.01046 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03299 0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00001 0.00001 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00001 0.00001 -0.92453 D31 1.24659 0.00000 0.00000 0.00001 0.00001 1.24661 D32 -2.98885 0.00000 0.00000 0.00001 0.00001 -2.98884 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82351 0.00000 0.00000 0.00001 0.00001 -0.82349 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22424 D36 1.17167 0.00000 0.00000 0.00001 0.00001 1.17168 D37 -2.94039 0.00000 0.00000 0.00001 0.00001 -2.94037 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89264 D39 1.15748 0.00000 0.00000 -0.00000 -0.00000 1.15747 D40 -0.92716 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09942 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00001 0.00001 2.15724 D54 1.12785 0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 0.00000 0.00000 0.00001 0.00001 -3.06324 D57 -1.07253 -0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10739 -0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92718 0.00000 0.00000 0.00004 0.00004 1.92721 D64 -1.24575 0.00000 0.00000 0.00004 0.00004 -1.24572 D65 -2.17267 0.00000 0.00000 0.00004 0.00004 -2.17263 D66 0.93758 0.00000 0.00000 0.00004 0.00004 0.93762 D67 -0.11053 0.00000 0.00000 0.00004 0.00004 -0.11049 D68 2.99973 0.00000 0.00000 0.00004 0.00004 2.99976 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00001 0.00001 3.13868 D87 -3.14054 -0.00000 0.00000 -0.00001 -0.00001 -3.14055 D88 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12052 0.00000 0.00000 0.00007 0.00007 -3.12046 D90 0.02139 0.00000 0.00000 0.00007 0.00007 0.02146 D91 0.01995 0.00000 0.00000 0.00007 0.00007 0.02003 D92 -3.12132 0.00000 0.00000 0.00008 0.00008 -3.12125 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00001 0.00001 -3.14101 D102 0.00199 0.00000 0.00000 0.00001 0.00001 0.00200 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 0.00001 0.00001 -3.13991 D105 3.14126 -0.00000 0.00000 -0.00001 -0.00001 3.14125 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D107 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 0.00000 0.00000 -0.00001 -0.00001 3.13988 D112 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D121 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000457 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-1.313506D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751641 -1.713834 2.562426 2 9 0 -3.569241 -1.143924 1.731369 3 9 0 -7.010185 -1.112379 -1.438958 4 8 0 -0.873666 0.291231 -1.258040 5 7 0 -2.131434 2.040658 0.731653 6 7 0 1.550463 -1.017455 0.229480 7 7 0 -1.824166 2.743486 -0.381016 8 7 0 -3.485685 3.761343 0.752589 9 7 0 8.661901 0.927650 -1.670980 10 6 0 -1.561452 -0.209454 -0.138612 11 6 0 -0.886593 -1.561888 0.255941 12 6 0 -1.438678 0.801551 1.026209 13 6 0 -3.038262 -0.457422 -0.476340 14 6 0 -0.805205 -2.513074 -0.941166 15 6 0 0.478577 -1.382917 0.865911 16 6 0 -3.968996 -0.908044 0.461447 17 6 0 -3.519372 -0.241694 -1.770109 18 6 0 2.652338 -0.968178 1.054885 19 6 0 -5.304115 -1.135583 0.170139 20 6 0 -4.850942 -0.455932 -2.113831 21 6 0 -3.122914 2.659256 1.391415 22 6 0 2.404348 -1.315458 2.360720 23 6 0 -5.722308 -0.899855 -1.131264 24 6 0 3.949155 -0.565489 0.491114 25 6 0 -2.666601 3.762956 -0.325002 26 6 0 5.113465 -0.519777 1.274014 27 6 0 4.034953 -0.215315 -0.865005 28 6 0 6.325594 -0.137044 0.724147 29 6 0 5.242131 0.169034 -1.426791 30 6 0 6.397451 0.210582 -0.633492 31 6 0 7.645489 0.605784 -1.205326 32 1 0 -1.526755 -2.011920 1.020667 33 1 0 -0.380770 1.026744 1.183382 34 1 0 -1.859938 0.400848 1.947988 35 1 0 -0.152256 -2.099706 -1.711233 36 1 0 -1.796772 -2.677419 -1.370556 37 1 0 -0.403641 -3.479086 -0.624211 38 1 0 -1.072796 1.246422 -1.314485 39 1 0 -2.815698 0.097092 -2.521993 40 1 0 -5.988985 -1.483970 0.933962 41 1 0 -5.210767 -0.284965 -3.122142 42 1 0 -3.536239 2.282199 2.316545 43 1 0 3.087457 -1.360571 3.196790 44 1 0 -2.680993 4.529515 -1.087766 45 1 0 5.079900 -0.786121 2.325141 46 1 0 3.137029 -0.248985 -1.471408 47 1 0 7.218687 -0.105876 1.339001 48 1 0 5.296440 0.437802 -2.476433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753215 4.678896 0.000000 4 O 4.610625 4.273448 6.297597 0.000000 5 N 5.075437 3.634321 6.201243 2.932807 0.000000 6 N 2.562361 5.336950 8.722236 3.130779 4.812546 7 N 5.930121 4.755988 6.548415 2.772396 1.351449 8 N 7.155976 5.002663 6.401418 4.786121 2.189792 9 N 9.352613 12.863446 15.806007 9.565699 11.113393 10 C 3.861238 2.898496 5.674052 1.406006 2.478961 11 C 2.833155 3.090014 6.369704 2.392980 3.841129 12 C 3.672141 2.970088 6.386068 2.407791 1.449849 13 C 5.017572 2.372172 4.139056 2.420126 2.919245 14 C 3.916338 4.081287 6.380558 2.822980 5.029282 15 C 1.749923 4.146199 7.840100 3.023656 4.307093 16 C 5.229514 1.352089 3.591953 3.738444 3.484895 17 C 6.259362 3.616193 3.612967 2.746996 3.659825 18 C 2.537978 6.260716 9.980201 4.400958 5.660570 19 C 6.536787 2.333944 2.345295 4.868713 4.524346 20 C 7.405311 4.111162 2.355570 4.136346 4.661059 21 C 5.958805 3.844341 6.111229 4.205505 1.342007 22 C 1.711966 6.009099 10.154419 5.140257 5.872877 23 C 7.497861 3.590256 1.341071 4.994406 5.001146 24 C 3.979086 7.641930 11.141428 5.201260 6.619926 25 C 7.072259 5.396378 6.623935 4.017219 2.090271 26 C 4.702264 8.717116 12.437616 6.550936 7.703151 27 C 4.977246 8.088711 11.096361 4.950314 6.757445 28 C 6.077375 9.996803 13.545233 7.479427 8.732913 29 C 6.294723 9.451884 12.319148 6.119344 7.907674 30 C 6.767011 10.332580 13.496804 7.298336 8.829195 31 C 8.191564 11.724156 14.757895 8.525123 10.069706 32 H 2.767122 2.330293 6.076754 3.305077 4.107622 33 H 3.270303 3.895951 7.443229 2.597011 2.072898 34 H 3.416103 2.314079 6.347150 3.356094 2.059650 35 H 4.385212 4.943766 6.933985 2.538187 5.198794 36 H 4.784480 3.887826 5.443685 3.110895 5.176054 37 H 3.821707 4.585059 7.064810 3.852006 5.940641 38 H 5.207891 4.606867 6.389994 0.977358 2.436844 39 H 6.469673 4.494334 4.497723 2.325243 3.851218 40 H 6.938355 2.570340 2.609920 5.841464 5.229210 41 H 8.360998 5.195092 2.599160 4.755767 5.453673 42 H 5.866400 3.475894 6.139647 4.881691 2.131596 43 H 2.446068 6.819532 11.113691 6.185826 6.699409 44 H 8.005391 6.397220 7.120127 4.610692 3.131566 45 H 4.432920 8.676879 12.666691 7.031701 7.907795 46 H 4.909956 7.485503 10.183932 4.052534 6.152450 47 H 6.775321 10.844855 14.532409 8.508143 9.612557 48 H 7.118626 9.940210 12.447187 6.290960 8.248290 6 7 8 9 10 6 N 0.000000 7 N 5.089745 0.000000 8 N 6.962280 2.254271 0.000000 9 N 7.613654 10.720022 12.706980 0.000000 10 C 3.236105 2.974498 4.501571 10.399909 0.000000 11 C 2.497268 4.452079 5.944639 10.054082 1.562109 12 C 3.588666 2.428991 3.609082 10.455259 1.547260 13 C 4.676346 3.424752 4.416835 11.842272 1.535094 14 C 3.025964 5.383630 7.030084 10.099372 2.553951 15 C 1.299056 4.887193 6.495508 8.873632 2.558867 16 C 5.525415 4.317837 4.703352 12.940502 2.577667 17 C 5.504852 3.703323 4.731749 12.237672 2.548779 18 C 1.377625 5.989771 7.754681 6.865810 4.444786 19 C 6.855852 5.240324 5.256026 14.237143 3.867889 20 C 6.839913 4.732895 5.278797 13.590708 3.844865 21 C 6.058775 2.198945 1.324499 12.298724 3.606750 22 C 2.315191 6.470894 7.940558 7.774517 4.816375 23 C 7.399909 5.388165 5.502559 14.509877 4.332982 24 C 2.454883 6.711271 8.606200 5.395748 5.557887 25 C 6.398704 1.323689 1.353552 11.755236 4.127486 26 C 3.746160 7.843388 9.620044 4.833160 6.829812 27 C 2.830904 6.581643 8.659701 4.833696 5.643353 28 C 4.880747 8.714209 10.557435 3.511202 7.934425 29 C 4.216562 7.593023 9.686544 3.511404 6.934796 30 C 5.074060 8.606645 10.592710 2.591969 7.985329 31 C 6.468610 9.742876 11.734309 1.163411 9.304314 32 H 3.329296 4.966595 6.102445 10.940510 2.143366 33 H 2.969569 2.734582 4.159821 9.482990 2.160987 34 H 4.073781 3.303558 3.919816 11.139280 2.194416 35 H 2.799445 5.293512 7.178723 9.319650 2.834083 36 H 4.064429 5.510549 6.986976 11.066645 2.768377 37 H 3.256830 6.387288 7.988641 10.134057 3.502403 38 H 3.793476 1.917583 4.052118 9.746437 1.934177 39 H 5.279790 3.545464 4.959688 11.539035 2.710647 40 H 7.586647 6.078345 5.814870 15.074817 4.730523 41 H 7.581830 5.306067 5.861916 14.000972 4.714303 42 H 6.412339 3.228129 2.153226 12.904642 4.016953 43 H 3.359316 7.332668 8.684141 7.746327 5.836294 44 H 7.099946 2.103223 2.150471 11.915319 4.961058 45 H 4.111233 8.212645 9.824540 5.633536 7.107051 46 H 2.449644 5.895531 8.055385 5.652302 4.884018 47 H 5.847288 9.635897 11.396615 3.494429 8.904208 48 H 4.844800 7.772386 9.929664 3.495001 7.274272 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.527006 2.530085 0.000000 14 C 1.531157 3.906224 3.070555 0.000000 15 C 1.505916 2.910921 3.876381 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814842 4.491102 17 C 3.574817 3.638275 1.397084 3.634971 4.922864 18 C 3.676253 4.457486 5.915103 4.280832 2.221027 19 C 4.438874 4.407600 2.451923 4.834529 5.829648 20 C 4.749213 4.804650 2.442783 4.687746 6.175916 21 C 4.910040 2.533988 3.634468 6.129087 5.439306 22 C 3.914219 4.586010 6.197349 4.757937 2.438770 23 C 5.074127 5.089102 2.797995 5.178466 6.532460 24 C 4.942932 5.584252 7.054902 5.333709 3.585188 25 C 5.644456 3.479007 4.239413 6.575180 6.147392 26 C 6.174395 6.688639 8.337762 6.626530 4.732203 27 C 5.224116 5.879741 7.088021 5.358416 4.123976 28 C 7.366481 7.826630 9.445931 7.698512 5.979959 29 C 6.587027 7.144963 8.358271 6.633235 5.509672 30 C 7.549174 8.031735 9.460634 7.706570 6.310350 31 C 8.923594 9.356290 10.761243 9.011730 7.720725 32 H 1.094140 2.814855 2.634796 2.149553 2.107356 33 H 2.795893 1.092971 3.466942 4.150199 2.577931 34 H 2.768169 1.089816 2.828858 4.236816 3.133905 35 H 2.167550 4.191153 3.542752 1.090972 2.748347 36 H 2.172171 4.239805 2.696165 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718952 38 H 3.222967 2.410525 2.732879 3.787450 3.751574 39 H 3.767038 3.870682 2.131130 3.654321 4.951824 40 H 5.147834 5.092878 3.427757 5.607739 6.468709 41 H 5.633867 5.711216 3.427796 5.397231 7.034109 42 H 5.103305 2.873507 3.943819 6.408265 5.626380 43 H 4.947948 5.465536 7.199443 5.796874 3.498535 44 H 6.490810 4.462057 5.036965 7.289590 6.982592 45 H 6.362581 6.833724 8.594236 6.948783 4.863917 46 H 4.571321 5.317783 6.258420 4.576949 3.717019 47 H 8.305935 8.710410 10.422286 8.681970 6.876317 48 H 7.049434 7.600174 8.617950 6.949445 6.139877 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648147 6.826301 0.000000 19 C 1.385343 2.783685 8.007243 0.000000 20 C 2.759401 1.391805 8.161028 2.425656 0.000000 21 C 3.782370 4.309052 6.828255 4.544222 4.997722 22 C 6.662787 7.301176 1.373794 8.015697 8.567358 23 C 2.368734 2.386257 8.655554 1.387120 1.386284 24 C 7.925613 7.810050 1.470282 9.276370 9.178205 25 C 4.912532 4.341978 7.251126 5.585456 5.076442 26 C 9.126999 9.158051 2.511220 10.493985 10.524779 27 C 8.142638 7.608399 2.482821 9.441218 8.976447 28 C 10.326763 10.156556 3.780606 11.685638 11.535631 29 C 9.464164 8.777841 3.762843 10.745953 10.135715 30 C 10.483961 9.991989 4.273869 11.806126 11.364946 31 C 11.830726 11.211215 5.702408 13.138360 12.574316 32 H 2.737848 3.859101 4.307597 3.969863 4.826635 33 H 4.140043 4.492534 3.632626 5.471895 5.749119 34 H 2.893290 4.121993 4.799219 4.169379 5.116498 35 H 4.550616 3.846186 4.098477 5.568729 4.994170 36 H 3.347459 3.009942 5.347789 4.129462 3.849080 37 H 4.527767 4.636979 4.296863 5.489776 5.580046 38 H 4.022889 2.899624 4.939129 5.077609 4.220349 39 H 3.352806 1.084095 6.620292 3.867722 2.148174 40 H 2.152979 3.867071 8.657548 1.083442 3.411898 41 H 3.843479 2.165798 8.929880 3.401673 1.084156 42 H 3.715685 4.803234 7.103184 4.406095 5.371595 43 H 7.581583 8.340993 2.220599 8.923548 9.593708 44 H 5.798798 4.892127 7.953616 6.368392 5.533187 45 H 9.239629 9.540176 2.745861 10.611028 10.882790 46 H 7.393638 6.663104 2.671014 8.644862 8.016434 47 H 11.250681 11.179934 4.655730 12.619314 12.558684 48 H 9.812785 8.870127 4.630147 11.038643 10.193116 21 22 23 24 25 21 C 0.000000 22 C 6.876665 0.000000 23 C 5.078192 8.854898 0.000000 24 C 7.824557 2.538565 9.812294 0.000000 25 C 2.091044 7.662761 5.632868 7.947938 0.000000 26 C 8.829381 3.025451 11.106025 1.403795 9.023751 27 C 8.036769 3.778160 9.784868 1.403226 7.812111 28 C 9.876176 4.409445 12.213778 2.425971 9.857499 29 C 9.171557 4.960037 11.020380 2.426864 8.756612 30 C 10.036613 5.219098 12.180698 2.803779 9.740204 31 C 11.265803 6.624003 13.452525 4.232337 10.820440 32 H 4.950259 4.211219 4.844602 5.688425 6.038151 33 H 3.198082 3.824776 6.131998 4.665050 3.871318 34 H 2.646751 4.615212 5.107986 6.066453 4.137748 35 H 6.410847 4.871558 5.727258 4.901605 6.527968 36 H 6.153636 5.781588 4.315881 6.398573 6.582417 37 H 7.009739 4.634210 5.932770 5.355356 7.593266 38 H 3.677089 5.671057 5.124260 5.635885 3.138827 39 H 4.687625 7.285949 3.372894 7.435123 4.276395 40 H 5.058650 8.515402 2.162745 9.990313 6.336675 41 H 5.779253 9.440003 2.145544 9.850811 5.539172 42 H 1.081145 6.945189 5.176075 8.214174 3.150664 43 H 7.614926 1.080595 9.826305 2.948790 8.471289 44 H 3.136798 8.480357 6.223307 8.509453 1.081494 45 H 8.945872 2.727644 11.342282 2.165853 9.366197 46 H 7.472651 4.044675 8.889723 2.147374 7.147869 47 H 10.705019 5.068023 13.198559 3.408812 10.745031 48 H 9.527888 5.902218 11.180860 3.410001 8.893556 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789009 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141347 8.078519 7.520932 8.394570 33 H 5.708464 5.023665 6.822069 6.258249 7.064802 34 H 7.066126 6.560665 8.293977 7.866527 8.653595 35 H 6.255853 4.669020 7.193446 5.858967 7.028344 36 H 7.707175 6.350319 8.764367 7.592866 8.719467 37 H 6.542112 5.514644 7.633474 6.769613 7.737480 38 H 6.934667 5.331773 7.797832 6.407158 7.572404 39 H 8.812594 7.055113 9.703374 8.132235 9.405394 40 H 11.149426 10.262802 12.389798 11.594979 12.599691 41 H 11.223684 9.517502 12.161556 10.599216 11.882326 42 H 9.151793 8.583868 10.278337 9.774344 10.567521 43 H 2.916970 4.325221 4.254000 5.325393 5.300532 44 H 9.582637 8.225994 10.304291 9.050117 10.063682 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384746 3.251651 0.000000 34 H 10.016912 2.606221 1.778850 0.000000 35 H 8.269247 3.059450 4.266814 4.749616 0.000000 36 H 9.998151 2.496747 4.716830 4.526859 1.776020 37 H 9.045018 2.473780 4.854938 4.877592 1.774120 38 H 8.742473 4.034329 2.601249 3.460971 3.493047 39 H 10.555985 4.319693 4.530223 4.581100 3.546431 40 H 13.958600 4.494190 6.149631 4.650787 6.437670 41 H 13.028850 5.806650 6.602044 6.115931 5.556301 42 H 11.842507 4.914955 3.580113 2.546625 6.846563 43 H 6.634820 5.143026 4.667085 5.398038 5.927120 44 H 11.047431 6.969084 4.766397 5.189974 7.122485 45 H 4.580812 6.844861 5.865919 7.050709 6.737454 46 H 4.596482 5.573981 4.588061 6.089682 3.781809 47 H 2.676232 8.956400 7.684972 9.113126 8.222535 48 H 2.676185 8.049028 6.780252 8.413716 6.059106 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990465 4.822310 0.000000 39 H 3.172054 4.712605 2.411792 0.000000 40 H 4.930494 6.132248 6.056358 4.951074 0.000000 41 H 4.521864 6.288921 4.768183 2.498500 4.300606 42 H 6.420145 7.187045 4.508411 5.357734 4.702289 43 H 6.815455 5.592488 6.667512 8.347244 9.355074 44 H 7.266479 8.338999 3.662840 4.660635 7.154872 45 H 8.032671 6.783801 7.431943 9.306731 11.177772 46 H 5.499987 4.866995 4.470290 6.054623 9.518147 47 H 9.758741 8.563448 8.810130 10.753481 13.285548 48 H 7.825678 7.159865 6.524658 8.119418 11.945075 41 42 43 44 45 41 H 0.000000 42 H 6.242891 0.000000 43 H 10.485530 7.610384 0.000000 44 H 5.806690 4.167878 9.291154 0.000000 45 H 11.654264 9.146174 2.249354 10.006767 0.000000 46 H 8.509519 8.080098 4.798974 7.538609 4.298494 47 H 13.207013 11.060150 4.700287 11.197309 2.451451 48 H 10.551812 10.217175 6.348166 9.072483 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478873 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741418 0.0622868 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2531473310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3528 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000562 -0.000003188 -0.000002046 2 9 0.000000284 -0.000002356 -0.000000634 3 9 -0.000000176 0.000001439 -0.000000253 4 8 -0.000000292 0.000001504 0.000000667 5 7 -0.000000172 -0.000000990 0.000003016 6 7 -0.000000077 -0.000000331 -0.000001358 7 7 -0.000000147 0.000000374 0.000003856 8 7 -0.000000100 -0.000001184 0.000005383 9 7 -0.000000326 0.000002389 0.000000009 10 6 -0.000000052 0.000000109 0.000000112 11 6 0.000000134 -0.000000400 -0.000001696 12 6 0.000000155 -0.000001377 0.000001250 13 6 -0.000000057 0.000000403 0.000000054 14 6 -0.000000036 0.000001164 -0.000002836 15 6 0.000000170 -0.000000964 -0.000001829 16 6 0.000000163 -0.000000661 -0.000000729 17 6 -0.000000197 0.000001997 0.000000419 18 6 0.000000340 -0.000001229 -0.000001381 19 6 -0.000000025 -0.000000481 -0.000000596 20 6 -0.000000244 0.000002375 0.000000242 21 6 0.000000193 -0.000001937 0.000003796 22 6 0.000000338 -0.000002754 -0.000001849 23 6 -0.000000116 0.000001052 0.000000027 24 6 0.000000064 -0.000000467 -0.000001170 25 6 -0.000000151 0.000000290 0.000004931 26 6 0.000000153 -0.000001346 -0.000001304 27 6 -0.000000133 0.000001202 -0.000000648 28 6 0.000000084 -0.000000578 -0.000001080 29 6 -0.000000136 0.000001944 -0.000000414 30 6 -0.000000083 0.000001032 -0.000000545 31 6 -0.000000167 0.000001800 -0.000000273 32 1 0.000000279 -0.000001388 -0.000002122 33 1 0.000000127 -0.000001491 0.000001442 34 1 0.000000284 -0.000002474 0.000000840 35 1 -0.000000169 0.000002052 -0.000002435 36 1 -0.000000072 0.000001573 -0.000002913 37 1 0.000000078 0.000000703 -0.000004115 38 1 -0.000000226 0.000001508 0.000001805 39 1 -0.000000372 0.000002975 0.000000642 40 1 0.000000231 -0.000001438 -0.000000838 41 1 -0.000000452 0.000003586 0.000000514 42 1 0.000000245 -0.000003019 0.000003378 43 1 0.000000536 -0.000003800 -0.000001984 44 1 -0.000000375 0.000001250 0.000006057 45 1 0.000000352 -0.000002654 -0.000001545 46 1 -0.000000215 0.000001902 -0.000000672 47 1 0.000000180 -0.000001341 -0.000001061 48 1 -0.000000380 0.000003227 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006057 RMS 0.000001643 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 0.000000050 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 73 DE= -7.46D-11 DEPred=-1.31D-11 R= 5.68D+00 Trust test= 5.68D+00 RLast= 1.77D-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 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00034 0.00196 0.00332 0.00373 0.00513 Eigenvalues --- 0.00533 0.00987 0.01267 0.01371 0.01484 Eigenvalues --- 0.01783 0.01826 0.01846 0.01964 0.02061 Eigenvalues --- 0.02112 0.02130 0.02149 0.02162 0.02171 Eigenvalues --- 0.02178 0.02190 0.02198 0.02220 0.02231 Eigenvalues --- 0.02238 0.02261 0.02268 0.02285 0.02345 Eigenvalues --- 0.02455 0.02505 0.02923 0.03783 0.04216 Eigenvalues --- 0.04755 0.04912 0.05170 0.05540 0.05593 Eigenvalues --- 0.05651 0.05754 0.05949 0.06093 0.06630 Eigenvalues --- 0.06808 0.07941 0.08915 0.09277 0.12409 Eigenvalues --- 0.13633 0.14918 0.14991 0.15909 0.15921 Eigenvalues --- 0.15988 0.16000 0.16006 0.16007 0.16009 Eigenvalues --- 0.16057 0.16109 0.16258 0.16437 0.17183 Eigenvalues --- 0.17827 0.18473 0.19697 0.20676 0.21788 Eigenvalues --- 0.22440 0.22549 0.23026 0.23471 0.23916 Eigenvalues --- 0.23971 0.24272 0.24599 0.24729 0.24971 Eigenvalues --- 0.25074 0.25759 0.25888 0.26268 0.26905 Eigenvalues --- 0.27476 0.28537 0.29281 0.30371 0.31694 Eigenvalues --- 0.32067 0.32854 0.33601 0.34368 0.34439 Eigenvalues --- 0.34512 0.34551 0.34622 0.34833 0.35179 Eigenvalues --- 0.35380 0.35398 0.35464 0.35480 0.35521 Eigenvalues --- 0.35576 0.35620 0.35867 0.35972 0.36366 Eigenvalues --- 0.38259 0.40835 0.41209 0.41760 0.42198 Eigenvalues --- 0.42840 0.43300 0.44615 0.45390 0.45637 Eigenvalues --- 0.46360 0.47024 0.47110 0.47535 0.47623 Eigenvalues --- 0.47714 0.48480 0.49907 0.51469 0.51973 Eigenvalues --- 0.53258 0.54512 0.55413 0.56593 0.61061 Eigenvalues --- 0.62854 0.65351 1.25401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-5.33672149D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23612 0.76388 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 -0.00000 0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 0.00000 -0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 -0.00000 0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 0.00000 2.60333 R12 2.50141 0.00000 -0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 -0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04852 0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 -0.00000 0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 0.00000 -0.00000 1.92571 A15 1.94263 0.00000 -0.00000 0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 -0.00000 1.97257 A17 1.85445 -0.00000 0.00000 -0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 -0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 0.00000 1.94532 A26 1.90527 0.00000 -0.00000 0.00000 -0.00000 1.90527 A27 2.14809 0.00000 0.00000 -0.00000 0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89932 -0.00000 -0.00000 0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 0.00000 0.00000 -0.00000 0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12542 -0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 0.00000 0.00000 2.10215 A71 2.07100 0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 -0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14046 -0.00000 0.00001 0.00000 0.00001 3.14047 D5 -2.80482 0.00000 0.00000 -0.00000 0.00000 -2.80482 D6 -0.72556 -0.00000 0.00000 -0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 -0.00000 0.00000 1.39687 D8 3.11396 0.00000 -0.00000 0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 -0.00000 0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 0.00000 -0.00000 2.12778 D14 -2.06822 0.00000 -0.00000 0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 0.00000 -0.00000 -0.01046 D16 -0.00372 0.00000 0.00000 -0.00000 0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 -0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 -0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00001 0.00000 -0.00001 -0.92453 D31 1.24661 -0.00000 -0.00001 0.00000 -0.00001 1.24660 D32 -2.98884 -0.00000 -0.00001 0.00000 -0.00001 -2.98885 D33 -2.99463 -0.00000 -0.00001 0.00000 -0.00000 -2.99463 D34 -0.82349 -0.00000 -0.00001 0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00001 0.00000 -0.00000 1.22424 D36 1.17168 -0.00000 -0.00001 0.00000 -0.00000 1.17167 D37 -2.94037 -0.00000 -0.00001 0.00000 -0.00001 -2.94038 D38 -0.89264 -0.00000 -0.00001 0.00000 -0.00001 -0.89264 D39 1.15747 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 0.00000 0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 0.00000 0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09942 -0.00000 -0.00000 0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 0.00000 -0.00000 1.12354 D51 -2.01309 -0.00000 -0.00000 0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 -0.00000 0.00000 -0.00000 -0.98932 D53 2.15724 -0.00000 -0.00000 0.00000 -0.00000 2.15723 D54 1.12786 -0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 -0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06324 -0.00000 -0.00000 0.00000 -0.00000 -3.06324 D57 -1.07252 0.00000 -0.00000 0.00000 -0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 -0.00000 0.00000 -0.00000 -1.02573 D63 1.92721 -0.00000 -0.00003 0.00001 -0.00002 1.92719 D64 -1.24572 -0.00000 -0.00003 0.00001 -0.00002 -1.24574 D65 -2.17263 -0.00000 -0.00003 0.00001 -0.00002 -2.17265 D66 0.93762 -0.00000 -0.00003 0.00001 -0.00002 0.93760 D67 -0.11049 -0.00000 -0.00003 0.00001 -0.00002 -0.11051 D68 2.99976 -0.00000 -0.00003 0.00001 -0.00002 2.99975 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13868 0.00000 -0.00001 -0.00000 -0.00001 3.13867 D87 -3.14055 0.00000 0.00001 -0.00000 0.00001 -3.14054 D88 -0.00185 0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12046 -0.00000 -0.00005 -0.00001 -0.00006 -3.12051 D90 0.02146 -0.00000 -0.00005 -0.00001 -0.00006 0.02140 D91 0.02003 -0.00000 -0.00006 -0.00001 -0.00006 0.01996 D92 -3.12125 -0.00000 -0.00006 -0.00000 -0.00006 -3.12131 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D102 0.00200 -0.00000 -0.00001 -0.00000 -0.00001 0.00199 D103 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13991 -0.00000 -0.00001 -0.00000 -0.00001 -3.13992 D105 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00063 0.00000 0.00000 -0.00000 0.00000 0.00064 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00001 3.13988 D112 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.159175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713807 2.562423 2 9 0 -3.569245 -1.143950 1.731356 3 9 0 -7.010178 -1.112383 -1.438983 4 8 0 -0.873667 0.291257 -1.258025 5 7 0 -2.131454 2.040655 0.731681 6 7 0 1.550468 -1.017450 0.229473 7 7 0 -1.824185 2.743498 -0.380979 8 7 0 -3.485717 3.761330 0.752631 9 7 0 8.661924 0.927586 -1.670997 10 6 0 -1.561455 -0.209445 -0.138606 11 6 0 -0.886588 -1.561879 0.255934 12 6 0 -1.438691 0.801549 1.026227 13 6 0 -3.038261 -0.457416 -0.476342 14 6 0 -0.805197 -2.513053 -0.941181 15 6 0 0.478580 -1.382905 0.865905 16 6 0 -3.968997 -0.908055 0.461436 17 6 0 -3.519369 -0.241675 -1.770110 18 6 0 2.652342 -0.968165 1.054879 19 6 0 -5.304113 -1.135598 0.170120 20 6 0 -4.850936 -0.455915 -2.113840 21 6 0 -3.122942 2.659238 1.391446 22 6 0 2.404348 -1.315431 2.360718 23 6 0 -5.722303 -0.899856 -1.131282 24 6 0 3.949161 -0.565487 0.491107 25 6 0 -2.666628 3.762961 -0.324957 26 6 0 5.113455 -0.519702 1.274026 27 6 0 4.034979 -0.215400 -0.865033 28 6 0 6.325589 -0.136986 0.724157 29 6 0 5.242161 0.168933 -1.426822 30 6 0 6.397466 0.210551 -0.633504 31 6 0 7.645509 0.605735 -1.205340 32 1 0 -1.526747 -2.011921 1.020657 33 1 0 -0.380785 1.026747 1.183405 34 1 0 -1.859952 0.400834 1.948000 35 1 0 -0.152251 -2.099675 -1.711246 36 1 0 -1.796763 -2.677401 -1.370571 37 1 0 -0.403626 -3.479066 -0.624236 38 1 0 -1.072802 1.246447 -1.314461 39 1 0 -2.815694 0.097125 -2.521987 40 1 0 -5.988984 -1.483999 0.933936 41 1 0 -5.210758 -0.284937 -3.122150 42 1 0 -3.536269 2.282167 2.316568 43 1 0 3.087456 -1.360542 3.196788 44 1 0 -2.681021 4.529529 -1.087712 45 1 0 5.079874 -0.785972 2.325172 46 1 0 3.137067 -0.249123 -1.471451 47 1 0 7.218669 -0.105761 1.339027 48 1 0 5.296486 0.437632 -2.476481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753217 4.678896 0.000000 4 O 4.610611 4.273448 6.297596 0.000000 5 N 5.075415 3.634323 6.201241 2.932807 0.000000 6 N 2.562361 5.336958 8.722237 3.130782 4.812564 7 N 5.930098 4.755990 6.548414 2.772397 1.351449 8 N 7.155954 5.002664 6.401412 4.786121 2.189792 9 N 9.352613 12.863467 15.806015 9.565718 11.113451 10 C 3.861227 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672121 2.970089 6.386068 2.407791 1.449849 13 C 5.017567 2.372173 4.139056 2.420126 2.919243 14 C 3.916348 4.081282 6.380555 2.822982 5.029282 15 C 1.749924 4.146203 7.840102 3.023652 4.307094 16 C 5.229513 1.352089 3.591953 3.738444 3.484894 17 C 6.259357 3.616193 3.612967 2.746996 3.659822 18 C 2.537978 6.260724 9.980202 4.400955 5.660579 19 C 6.536789 2.333944 2.345295 4.868713 4.524345 20 C 7.405309 4.111162 2.355570 4.136345 4.661055 21 C 5.958784 3.844341 6.111224 4.205505 1.342007 22 C 1.711966 6.009103 10.154421 5.140246 5.872868 23 C 7.497862 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641942 11.141430 5.201264 6.619950 25 C 7.072235 5.396379 6.623931 4.017220 2.090271 26 C 4.702262 8.717117 12.437611 6.550921 7.703134 27 C 4.977247 8.088737 11.096373 4.950348 6.757527 28 C 6.077374 9.996808 13.545230 7.479420 8.732912 29 C 6.294724 9.451911 12.319161 6.119380 7.907761 30 C 6.767011 10.332597 13.496810 7.298350 8.829240 31 C 8.191564 11.724175 14.757902 8.525141 10.069759 32 H 2.767123 2.330293 6.076760 3.305078 4.107621 33 H 3.270278 3.895953 7.443229 2.597010 2.072897 34 H 3.416085 2.314082 6.347150 3.356093 2.059650 35 H 4.385221 4.943760 6.933977 2.538189 5.198795 36 H 4.784488 3.887816 5.443680 3.110900 5.176054 37 H 3.821725 4.585055 7.064809 3.852007 5.940642 38 H 5.207872 4.606868 6.389994 0.977358 2.436844 39 H 6.469666 4.494334 4.497723 2.325243 3.851214 40 H 6.938358 2.570340 2.609920 5.841463 5.229209 41 H 8.360996 5.195092 2.599159 4.755767 5.453669 42 H 5.866381 3.475893 6.139640 4.881690 2.131596 43 H 2.446067 6.819537 11.113693 6.185814 6.699397 44 H 8.005367 6.397222 7.120124 4.610693 3.131567 45 H 4.432918 8.676867 12.666679 7.031669 7.907735 46 H 4.909959 7.485541 10.183951 4.052598 6.152576 47 H 6.775319 10.844854 14.532402 8.508126 9.612532 48 H 7.118627 9.940246 12.447206 6.291013 8.248411 6 7 8 9 10 6 N 0.000000 7 N 5.089761 0.000000 8 N 6.962298 2.254271 0.000000 9 N 7.613656 10.720083 12.707056 0.000000 10 C 3.236112 2.974499 4.501570 10.399930 0.000000 11 C 2.497268 4.452080 5.944639 10.054083 1.562109 12 C 3.588684 2.428991 3.609082 10.455302 1.547260 13 C 4.676351 3.424752 4.416832 11.842288 1.535094 14 C 3.025957 5.383632 7.030083 10.099357 2.553951 15 C 1.299056 4.887193 6.495509 8.873633 2.558866 16 C 5.525420 4.317838 4.703351 12.940518 2.577667 17 C 5.504853 3.703322 4.731744 12.237683 2.548779 18 C 1.377625 5.989776 7.754691 6.865810 4.444788 19 C 6.855857 5.240324 5.256024 14.237157 3.867889 20 C 6.839913 4.732893 5.278790 13.590717 3.844865 21 C 6.058794 2.198945 1.324499 12.298791 3.606749 22 C 2.315191 6.470881 7.940549 7.774517 4.816370 23 C 7.399911 5.388164 5.502554 14.509887 4.332982 24 C 2.454883 6.711292 8.606227 5.395748 5.557895 25 C 6.398721 1.323689 1.353553 11.755308 4.127486 26 C 3.746161 7.843364 9.620023 4.833160 6.829803 27 C 2.830905 6.581731 8.659797 4.833696 5.643386 28 C 4.880748 8.714203 10.557433 3.511202 7.934423 29 C 4.216564 7.593117 9.686650 3.511404 6.934829 30 C 5.074062 8.606691 10.592766 2.591969 7.985345 31 C 6.468611 9.742931 11.734377 1.163411 9.304333 32 H 3.329295 4.966595 6.102444 10.940509 2.143366 33 H 2.969591 2.734581 4.159821 9.483040 2.160987 34 H 4.073798 3.303558 3.919815 11.139322 2.194416 35 H 2.799438 5.293515 7.178722 9.319636 2.834082 36 H 4.064423 5.510552 6.986973 11.066631 2.768378 37 H 3.256817 6.387289 7.988640 10.134027 3.502403 38 H 3.793483 1.917584 4.052118 9.746470 1.934177 39 H 5.279790 3.545461 4.959682 11.539045 2.710647 40 H 7.586651 6.078345 5.814868 15.074831 4.730523 41 H 7.581829 5.306064 5.861908 14.000977 4.714302 42 H 6.412358 3.228129 2.153226 12.904708 4.016951 43 H 3.359316 7.332652 8.684128 7.746325 5.836288 44 H 7.099962 2.103223 2.150471 11.915395 4.961059 45 H 4.111233 8.212578 9.824468 5.633536 7.107026 46 H 2.449646 5.895671 8.055529 5.652301 4.884072 47 H 5.847289 9.635865 11.396584 3.494429 8.904197 48 H 4.844801 7.772522 9.929815 3.495001 7.274319 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070553 0.000000 15 C 1.505916 2.910923 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814837 4.491105 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457495 5.915105 4.280830 2.221027 19 C 4.438874 4.407600 2.451923 4.834524 5.829650 20 C 4.749214 4.804648 2.442783 4.687745 6.175916 21 C 4.910040 2.533988 3.634465 6.129085 5.439309 22 C 3.914219 4.586003 6.197346 4.757942 2.438770 23 C 5.074128 5.089101 2.797995 5.178463 6.532461 24 C 4.942932 5.584272 7.054907 5.333702 3.585189 25 C 5.644457 3.479007 4.239412 6.575181 6.147392 26 C 6.174396 6.688627 8.337755 6.626540 4.732203 27 C 5.224117 5.879806 7.088045 5.358387 4.123977 28 C 7.366482 7.826630 9.445929 7.698516 5.979959 29 C 6.587029 7.145029 8.358297 6.633207 5.509673 30 C 7.549176 8.031771 9.460646 7.706558 6.310351 31 C 8.923595 9.356331 10.761258 9.011717 7.720726 32 H 1.094141 2.814853 2.634799 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150202 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133909 35 H 2.167550 4.191155 3.542747 1.090972 2.748347 36 H 2.172171 4.239804 2.696162 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718952 38 H 3.222967 2.410525 2.732879 3.787452 3.751570 39 H 3.767040 3.870681 2.131130 3.654323 4.951822 40 H 5.147834 5.092878 3.427757 5.607733 6.468712 41 H 5.633868 5.711214 3.427796 5.397230 7.034109 42 H 5.103304 2.873507 3.943815 6.408261 5.626384 43 H 4.947948 5.465527 7.199440 5.796880 3.498535 44 H 6.490811 4.462057 5.036965 7.289592 6.982591 45 H 6.362582 6.833679 8.594216 6.948807 4.863917 46 H 4.571323 5.317882 6.258459 4.576900 3.717021 47 H 8.305935 8.710393 10.422276 8.681982 6.876317 48 H 7.049436 7.600264 8.617986 6.949404 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648151 6.826299 0.000000 19 C 1.385344 2.783685 8.007247 0.000000 20 C 2.759401 1.391805 8.161027 2.425656 0.000000 21 C 3.782368 4.309047 6.828267 4.544219 4.997716 22 C 6.662788 7.301172 1.373794 8.015699 8.567355 23 C 2.368734 2.386257 8.655556 1.387120 1.386284 24 C 7.925620 7.810051 1.470282 9.276376 9.178206 25 C 4.912532 4.341974 7.251133 5.585455 5.076437 26 C 9.126996 9.158041 2.511219 10.493982 10.524770 27 C 8.142660 7.608418 2.482822 9.441237 8.976461 28 C 10.326764 10.156551 3.780605 11.685639 11.535625 29 C 9.464188 8.777861 3.762843 10.745972 10.135731 30 C 10.483974 9.991996 4.273869 11.806137 11.364951 31 C 11.830741 11.211225 5.702409 13.138373 12.574323 32 H 2.737851 3.859106 4.307596 3.969868 4.826640 33 H 4.140044 4.492533 3.632637 5.471896 5.749118 34 H 2.893291 4.121993 4.799231 4.169380 5.116497 35 H 4.550610 3.846181 4.098476 5.568722 4.994163 36 H 3.347451 3.009944 5.347788 4.129453 3.849080 37 H 4.527764 4.636980 4.296859 5.489774 5.580047 38 H 4.022889 2.899623 4.939127 5.077609 4.220348 39 H 3.352806 1.084095 6.620289 3.867723 2.148174 40 H 2.152978 3.867071 8.657553 1.083442 3.411898 41 H 3.843479 2.165798 8.929877 3.401673 1.084156 42 H 3.715681 4.803228 7.103198 4.406090 5.371588 43 H 7.581585 8.340988 2.220599 8.923551 9.593706 44 H 5.798798 4.892124 7.953622 6.368392 5.533184 45 H 9.239614 9.540155 2.745860 10.611016 10.882773 46 H 7.393672 6.663137 2.671015 8.644890 8.016459 47 H 11.250676 11.179922 4.655730 12.619310 12.558673 48 H 9.812818 8.870159 4.630147 11.038671 10.193140 21 22 23 24 25 21 C 0.000000 22 C 6.876658 0.000000 23 C 5.078187 8.854898 0.000000 24 C 7.824583 2.538564 9.812297 0.000000 25 C 2.091044 7.662748 5.632865 7.947961 0.000000 26 C 8.829365 3.025449 11.106020 1.403795 9.023726 27 C 8.036857 3.778160 9.784882 1.403225 7.812207 28 C 9.876177 4.409444 12.213776 2.425971 9.857494 29 C 9.171652 4.960038 11.020396 2.426864 8.756717 30 C 10.036666 5.219097 12.180706 2.803779 9.740257 31 C 11.265864 6.624003 13.452534 4.232337 10.820504 32 H 4.950258 4.211220 4.844607 5.688424 6.038151 33 H 3.198082 3.824766 6.131997 4.665075 3.871317 34 H 2.646750 4.615209 5.107986 6.066474 4.137748 35 H 6.410846 4.871563 5.727250 4.901599 6.527969 36 H 6.153632 5.781593 4.315876 6.398568 6.582418 37 H 7.009738 4.634219 5.932768 5.355342 7.593267 38 H 3.677089 5.671044 5.124260 5.635894 3.138828 39 H 4.687620 7.285942 3.372894 7.435123 4.276390 40 H 5.058648 8.515406 2.162745 9.990320 6.336675 41 H 5.779246 9.440000 2.145544 9.850810 5.539166 42 H 1.081145 6.945185 5.176069 8.214202 3.150664 43 H 7.614916 1.080595 9.826306 2.948789 8.471272 44 H 3.136798 8.480343 6.223304 8.509476 1.081494 45 H 8.945809 2.727641 11.342269 2.165853 9.366123 46 H 7.472781 4.044677 8.889748 2.147374 7.148017 47 H 10.704993 5.068021 13.198552 3.408812 10.744996 48 H 9.528020 5.902218 11.180883 3.410001 8.893709 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520931 8.394569 33 H 5.708449 5.023744 6.822070 6.258327 7.064844 34 H 7.066118 6.560725 8.293981 7.866588 8.653630 35 H 6.255864 4.668990 7.193452 5.858939 7.028333 36 H 7.707183 6.350294 8.764371 7.592841 8.719457 37 H 6.542127 5.514592 7.633479 6.769561 7.737455 38 H 6.934647 5.331830 7.797823 6.407216 7.572429 39 H 8.812581 7.055132 9.703366 8.132255 9.405400 40 H 11.149425 10.262820 12.389800 11.594998 12.599703 41 H 11.223674 9.517514 12.161549 10.599229 11.882329 42 H 9.151780 8.583951 10.278342 9.774434 10.567573 43 H 2.916967 4.325222 4.253997 5.325393 5.300531 44 H 9.582609 8.226092 10.304283 9.050227 10.063737 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384793 3.251649 0.000000 34 H 10.016951 2.606219 1.778850 0.000000 35 H 8.269235 3.059450 4.266820 4.749617 0.000000 36 H 9.998139 2.496747 4.716832 4.526856 1.776020 37 H 9.044991 2.473780 4.854940 4.877592 1.774120 38 H 8.742503 4.034329 2.601248 3.460971 3.493048 39 H 10.555993 4.319698 4.530222 4.581098 3.546428 40 H 13.958613 4.494194 6.149632 4.650788 6.437662 41 H 13.028854 5.806656 6.602042 6.115930 5.556295 42 H 11.842568 4.914952 3.580114 2.546624 6.846561 43 H 6.634818 5.143026 4.667072 5.398033 5.927126 44 H 11.047498 6.969085 4.766397 5.189974 7.122487 45 H 4.580812 6.844863 5.865865 7.050670 6.737478 46 H 4.596481 5.573978 4.588180 6.089769 3.781754 47 H 2.676233 8.956401 7.684953 9.113114 8.222550 48 H 2.676185 8.049025 6.780357 8.413797 6.059064 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990470 4.822311 0.000000 39 H 3.172061 4.712608 2.411790 0.000000 40 H 4.930484 6.132244 6.056358 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300606 42 H 6.420139 7.187043 4.508410 5.357728 4.702285 43 H 6.815459 5.592497 6.667497 8.347237 9.355079 44 H 7.266482 8.339001 3.662842 4.660631 7.154872 45 H 8.032693 6.783844 7.431896 9.306707 11.177763 46 H 5.499945 4.866910 4.470389 6.054657 9.518173 47 H 9.758753 8.563467 8.810105 10.753465 13.285546 48 H 7.825641 7.159792 6.524745 8.119450 11.945101 41 42 43 44 45 41 H 0.000000 42 H 6.242883 0.000000 43 H 10.485526 7.610378 0.000000 44 H 5.806685 4.167878 9.291136 0.000000 45 H 11.654246 9.146117 2.249349 10.006688 0.000000 46 H 8.509540 8.080219 4.798976 7.538762 4.298494 47 H 13.207000 11.060130 4.700284 11.197269 2.451451 48 H 10.551833 10.217299 6.348167 9.072647 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741424 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2524799355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2244. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3389 443. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2244. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3374 2809. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000486 -0.000003144 -0.000002078 2 9 0.000000276 -0.000002305 -0.000000828 3 9 -0.000000208 0.000001428 -0.000000248 4 8 -0.000000244 0.000001519 0.000000639 5 7 0.000000085 -0.000000993 0.000002780 6 7 0.000000004 -0.000000249 -0.000001350 7 7 -0.000000296 0.000000319 0.000003951 8 7 -0.000000119 -0.000000956 0.000005170 9 7 -0.000000298 0.000002417 0.000000004 10 6 -0.000000030 0.000000101 0.000000066 11 6 0.000000144 -0.000000392 -0.000001653 12 6 0.000000084 -0.000001280 0.000001300 13 6 -0.000000086 0.000000395 0.000000039 14 6 -0.000000041 0.000001113 -0.000002831 15 6 0.000000165 -0.000001048 -0.000001723 16 6 0.000000225 -0.000000745 -0.000000418 17 6 -0.000000229 0.000001993 0.000000361 18 6 0.000000278 -0.000001210 -0.000001416 19 6 0.000000042 -0.000000472 -0.000000521 20 6 -0.000000247 0.000002373 0.000000234 21 6 0.000000198 -0.000002007 0.000003846 22 6 0.000000372 -0.000002804 -0.000001872 23 6 -0.000000113 0.000001098 -0.000000119 24 6 0.000000069 -0.000000464 -0.000001156 25 6 -0.000000143 0.000000209 0.000005074 26 6 0.000000200 -0.000001371 -0.000001283 27 6 -0.000000124 0.000001213 -0.000000683 28 6 0.000000112 -0.000000634 -0.000001028 29 6 -0.000000196 0.000001985 -0.000000442 30 6 -0.000000108 0.000001023 -0.000000513 31 6 -0.000000166 0.000001798 -0.000000277 32 1 0.000000240 -0.000001355 -0.000002141 33 1 0.000000117 -0.000001507 0.000001437 34 1 0.000000269 -0.000002508 0.000000880 35 1 -0.000000153 0.000002070 -0.000002452 36 1 -0.000000086 0.000001575 -0.000002918 37 1 0.000000071 0.000000713 -0.000004107 38 1 -0.000000227 0.000001509 0.000001796 39 1 -0.000000382 0.000002950 0.000000645 40 1 0.000000199 -0.000001438 -0.000000830 41 1 -0.000000444 0.000003577 0.000000531 42 1 0.000000202 -0.000003046 0.000003482 43 1 0.000000525 -0.000003812 -0.000002005 44 1 -0.000000374 0.000001209 0.000006082 45 1 0.000000358 -0.000002675 -0.000001585 46 1 -0.000000218 0.000001930 -0.000000657 47 1 0.000000193 -0.000001359 -0.000001073 48 1 -0.000000381 0.000003257 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001643 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 0.000000026 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 74 DE= 3.87D-11 DEPred=-4.16D-11 R=-9.29D-01 Trust test=-9.29D-01 RLast= 1.33D-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 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00052 0.00199 0.00314 0.00354 0.00507 Eigenvalues --- 0.00527 0.00985 0.01254 0.01372 0.01482 Eigenvalues --- 0.01781 0.01814 0.01839 0.01963 0.02061 Eigenvalues --- 0.02112 0.02130 0.02149 0.02162 0.02170 Eigenvalues --- 0.02178 0.02190 0.02198 0.02220 0.02231 Eigenvalues --- 0.02238 0.02261 0.02268 0.02285 0.02342 Eigenvalues --- 0.02454 0.02505 0.02915 0.03780 0.04113 Eigenvalues --- 0.04751 0.04900 0.05157 0.05538 0.05592 Eigenvalues --- 0.05652 0.05759 0.05950 0.06096 0.06626 Eigenvalues --- 0.06811 0.07935 0.08910 0.09276 0.12377 Eigenvalues --- 0.13662 0.14876 0.14998 0.15905 0.15920 Eigenvalues --- 0.15986 0.16000 0.16006 0.16006 0.16009 Eigenvalues --- 0.16057 0.16107 0.16255 0.16436 0.17189 Eigenvalues --- 0.17787 0.18430 0.19695 0.20705 0.21781 Eigenvalues --- 0.22436 0.22549 0.22984 0.23454 0.23920 Eigenvalues --- 0.23969 0.24267 0.24597 0.24724 0.24970 Eigenvalues --- 0.25073 0.25764 0.25889 0.26280 0.26921 Eigenvalues --- 0.27468 0.28550 0.29281 0.30338 0.31703 Eigenvalues --- 0.32092 0.32871 0.33619 0.34362 0.34438 Eigenvalues --- 0.34509 0.34549 0.34612 0.34832 0.35180 Eigenvalues --- 0.35381 0.35398 0.35465 0.35480 0.35521 Eigenvalues --- 0.35575 0.35618 0.35865 0.35970 0.36368 Eigenvalues --- 0.38285 0.40819 0.41195 0.41745 0.42195 Eigenvalues --- 0.42838 0.43298 0.44619 0.45380 0.45629 Eigenvalues --- 0.46355 0.47022 0.47111 0.47535 0.47623 Eigenvalues --- 0.47712 0.48478 0.49894 0.51464 0.51987 Eigenvalues --- 0.53257 0.54524 0.55407 0.56591 0.61054 Eigenvalues --- 0.62831 0.65372 1.25406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-9.24960893D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68388 0.31612 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 -0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 -0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05945 0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 -0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 -0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 -0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 -0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 0.00000 -0.00000 0.00000 0.00000 1.85446 A18 1.92018 -0.00000 -0.00000 0.00000 -0.00000 1.92018 A19 1.89867 0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94532 0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 -0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 0.00000 -0.00000 0.00000 2.13459 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 -0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 0.00000 -0.00000 0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 0.00000 -0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 0.00000 0.00000 -0.00000 0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 0.00000 2.12541 A64 2.08616 0.00000 -0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 -0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 -0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80482 -0.00000 -0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 -0.00000 0.00000 0.00000 -0.72555 D7 1.39687 0.00000 -0.00000 0.00000 0.00000 1.39688 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00000 -0.00000 -3.11946 D13 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 0.00000 0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 -0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 0.00000 0.00000 -0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92453 0.00000 0.00000 -0.00001 -0.00000 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00000 1.24660 D32 -2.98885 0.00000 0.00000 -0.00001 -0.00000 -2.98885 D33 -2.99463 0.00000 0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00000 -0.82350 D35 1.22424 0.00000 0.00000 -0.00001 -0.00000 1.22424 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00000 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00000 -2.94038 D38 -0.89264 0.00000 0.00000 -0.00001 -0.00000 -0.89264 D39 1.15748 -0.00000 -0.00000 -0.00000 -0.00000 1.15747 D40 -0.92716 -0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02573 0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 0.00000 0.00001 -0.00001 -0.00000 1.92719 D64 -1.24574 0.00000 0.00001 -0.00001 -0.00001 -1.24574 D65 -2.17265 0.00000 0.00001 -0.00001 -0.00001 -2.17266 D66 0.93760 -0.00000 0.00001 -0.00001 -0.00001 0.93759 D67 -0.11051 0.00000 0.00001 -0.00001 -0.00001 -0.11051 D68 2.99975 -0.00000 0.00001 -0.00001 -0.00001 2.99974 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12051 0.00000 0.00002 0.00001 0.00002 -3.12049 D90 0.02140 0.00000 0.00002 0.00001 0.00002 0.02142 D91 0.01996 0.00000 0.00002 0.00001 0.00003 0.01999 D92 -3.12131 0.00000 0.00002 0.00001 0.00003 -3.12128 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 0.00000 -3.14101 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00063 D107 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.890101D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713788 2.562433 2 9 0 -3.569250 -1.143954 1.731354 3 9 0 -7.010172 -1.112393 -1.438997 4 8 0 -0.873665 0.291260 -1.258018 5 7 0 -2.131461 2.040657 0.731683 6 7 0 1.550470 -1.017448 0.229477 7 7 0 -1.824186 2.743501 -0.380974 8 7 0 -3.485728 3.761328 0.752623 9 7 0 8.661926 0.927571 -1.671010 10 6 0 -1.561455 -0.209442 -0.138600 11 6 0 -0.886587 -1.561875 0.255942 12 6 0 -1.438698 0.801552 1.026232 13 6 0 -3.038260 -0.457417 -0.476341 14 6 0 -0.805194 -2.513051 -0.941171 15 6 0 0.478582 -1.382898 0.865912 16 6 0 -3.968998 -0.908060 0.461433 17 6 0 -3.519364 -0.241675 -1.770111 18 6 0 2.652344 -0.968159 1.054882 19 6 0 -5.304113 -1.135605 0.170112 20 6 0 -4.850929 -0.455919 -2.113845 21 6 0 -3.122955 2.659237 1.391440 22 6 0 2.404350 -1.315415 2.360724 23 6 0 -5.722299 -0.899863 -1.131291 24 6 0 3.949163 -0.565486 0.491107 25 6 0 -2.666632 3.762962 -0.324958 26 6 0 5.113463 -0.519725 1.274018 27 6 0 4.034974 -0.215379 -0.865029 28 6 0 6.325597 -0.137013 0.724146 29 6 0 5.242156 0.168949 -1.426820 30 6 0 6.397467 0.210544 -0.633510 31 6 0 7.645510 0.605723 -1.205350 32 1 0 -1.526745 -2.011918 1.020666 33 1 0 -0.380793 1.026752 1.183415 34 1 0 -1.859962 0.400837 1.948004 35 1 0 -0.152252 -2.099672 -1.711238 36 1 0 -1.796761 -2.677403 -1.370559 37 1 0 -0.403619 -3.479062 -0.624226 38 1 0 -1.072799 1.246451 -1.314454 39 1 0 -2.815687 0.097128 -2.521985 40 1 0 -5.988985 -1.484009 0.933926 41 1 0 -5.210748 -0.284940 -3.122156 42 1 0 -3.536288 2.282164 2.316560 43 1 0 3.087458 -1.360518 3.196795 44 1 0 -2.681021 4.529531 -1.087713 45 1 0 5.079887 -0.786013 2.325159 46 1 0 3.137058 -0.249085 -1.471441 47 1 0 7.218682 -0.105808 1.339009 48 1 0 5.296476 0.437664 -2.476476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753222 4.678896 0.000000 4 O 4.610606 4.273448 6.297596 0.000000 5 N 5.075411 3.634326 6.201241 2.932806 0.000000 6 N 2.562361 5.336963 8.722237 3.130781 4.812570 7 N 5.930090 4.755995 6.548418 2.772397 1.351449 8 N 7.155950 5.002668 6.401411 4.786118 2.189792 9 N 9.352613 12.863474 15.806009 9.565717 11.113464 10 C 3.861225 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369706 2.392979 3.841130 12 C 3.672117 2.970091 6.386068 2.407791 1.449849 13 C 5.017567 2.372172 4.139056 2.420126 2.919243 14 C 3.916351 4.081278 6.380551 2.822984 5.029282 15 C 1.749924 4.146207 7.840103 3.023649 4.307095 16 C 5.229517 1.352089 3.591953 3.738443 3.484896 17 C 6.259357 3.616193 3.612967 2.746995 3.659820 18 C 2.537978 6.260731 9.980203 4.400952 5.660585 19 C 6.536794 2.333944 2.345295 4.868713 4.524347 20 C 7.405311 4.111162 2.355570 4.136344 4.661054 21 C 5.958782 3.844344 6.111221 4.205502 1.342007 22 C 1.711966 6.009110 10.154424 5.140241 5.872868 23 C 7.497866 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641949 11.141429 5.201262 6.619958 25 C 7.072229 5.396385 6.623935 4.017219 2.090271 26 C 4.702262 8.717129 12.437614 6.550924 7.703156 27 C 4.977246 8.088738 11.096366 4.950340 6.757523 28 C 6.077374 9.996819 13.545231 7.479423 8.732934 29 C 6.294723 9.451913 12.319153 6.119373 7.907759 30 C 6.767011 10.332604 13.496806 7.298349 8.829252 31 C 8.191564 11.724182 14.757898 8.525140 10.069772 32 H 2.767125 2.330293 6.076764 3.305078 4.107621 33 H 3.270269 3.895954 7.443229 2.597011 2.072897 34 H 3.416086 2.314083 6.347149 3.356093 2.059650 35 H 4.385225 4.943756 6.933968 2.538189 5.198794 36 H 4.784490 3.887808 5.443675 3.110905 5.176054 37 H 3.821729 4.585052 7.064808 3.852008 5.940642 38 H 5.207864 4.606870 6.389996 0.977358 2.436843 39 H 6.469665 4.494334 4.497723 2.325242 3.851211 40 H 6.938364 2.570340 2.609920 5.841463 5.229212 41 H 8.360997 5.195092 2.599159 4.755766 5.453667 42 H 5.866382 3.475894 6.139633 4.881687 2.131596 43 H 2.446067 6.819544 11.113697 6.185808 6.699395 44 H 8.005359 6.397227 7.120130 4.610692 3.131567 45 H 4.432918 8.676883 12.666686 7.031675 7.907767 46 H 4.909958 7.485536 10.183940 4.052582 6.152558 47 H 6.775319 10.844868 14.532406 8.508131 9.612561 48 H 7.118627 9.940244 12.447194 6.291003 8.248401 6 7 8 9 10 6 N 0.000000 7 N 5.089764 0.000000 8 N 6.962304 2.254271 0.000000 9 N 7.613656 10.720090 12.707072 0.000000 10 C 3.236114 2.974500 4.501569 10.399933 0.000000 11 C 2.497268 4.452081 5.944638 10.054083 1.562109 12 C 3.588691 2.428991 3.609082 10.455314 1.547260 13 C 4.676351 3.424756 4.416831 11.842288 1.535094 14 C 3.025954 5.383633 7.030081 10.099351 2.553951 15 C 1.299056 4.887191 6.495510 8.873632 2.558866 16 C 5.525422 4.317842 4.703352 12.940520 2.577667 17 C 5.504851 3.703323 4.731739 12.237678 2.548778 18 C 1.377625 5.989777 7.754698 6.865810 4.444790 19 C 6.855858 5.240329 5.256025 14.237157 3.867889 20 C 6.839911 4.732896 5.278786 13.590710 3.844864 21 C 6.058802 2.198944 1.324499 12.298808 3.606748 22 C 2.315191 6.470875 7.940550 7.774517 4.816369 23 C 7.399910 5.388169 5.502553 14.509884 4.332982 24 C 2.454883 6.711295 8.606237 5.395748 5.557896 25 C 6.398724 1.323689 1.353553 11.755318 4.127486 26 C 3.746160 7.843381 9.620050 4.833160 6.829810 27 C 2.830905 6.581721 8.659791 4.833696 5.643382 28 C 4.880748 8.714219 10.557461 3.511202 7.934429 29 C 4.216564 7.593109 9.686647 3.511404 6.934827 30 C 5.074061 8.606697 10.592780 2.591969 7.985348 31 C 6.468611 9.742938 11.734393 1.163411 9.304336 32 H 3.329294 4.966596 6.102445 10.940508 2.143367 33 H 2.969601 2.734579 4.159821 9.483055 2.160987 34 H 4.073808 3.303558 3.919816 11.139337 2.194416 35 H 2.799436 5.293514 7.178719 9.319632 2.834081 36 H 4.064421 5.510557 6.986972 11.066627 2.768379 37 H 3.256810 6.387290 7.988640 10.134016 3.502403 38 H 3.793481 1.917583 4.052116 9.746470 1.934177 39 H 5.279787 3.545461 4.959676 11.539037 2.710647 40 H 7.586653 6.078351 5.814871 15.074833 4.730523 41 H 7.581826 5.306066 5.861902 14.000968 4.714302 42 H 6.412368 3.228129 2.153226 12.904730 4.016949 43 H 3.359316 7.332643 8.684127 7.746325 5.836286 44 H 7.099964 2.103223 2.150471 11.915402 4.961059 45 H 4.111233 8.212604 9.824508 5.633536 7.107037 46 H 2.449646 5.895645 8.055506 5.652301 4.884062 47 H 5.847288 9.635889 11.396622 3.494429 8.904206 48 H 4.844801 7.772506 9.929801 3.495001 7.274313 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070551 0.000000 15 C 1.505915 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105509 1.395984 3.814833 4.491106 17 C 3.574819 3.638272 1.397084 3.634970 4.922862 18 C 3.676253 4.457502 5.915106 4.280828 2.221027 19 C 4.438874 4.407601 2.451923 4.834519 5.829652 20 C 4.749215 4.804647 2.442783 4.687743 6.175915 21 C 4.910040 2.533988 3.634462 6.129083 5.439311 22 C 3.914219 4.586004 6.197347 4.757942 2.438770 23 C 5.074129 5.089101 2.797996 5.178459 6.532462 24 C 4.942932 5.584281 7.054908 5.333699 3.585188 25 C 5.644457 3.479007 4.239414 6.575181 6.147391 26 C 6.174395 6.688646 8.337760 6.626531 4.732203 27 C 5.224117 5.879805 7.088040 5.358388 4.123977 28 C 7.366481 7.826649 9.445933 7.698507 5.979959 29 C 6.587028 7.145031 8.358292 6.633206 5.509673 30 C 7.549175 8.031782 9.460647 7.706553 6.310351 31 C 8.923594 9.356343 10.761258 9.011711 7.720725 32 H 1.094141 2.814852 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577935 34 H 2.768171 1.089816 2.828857 4.236816 3.133914 35 H 2.167550 4.191156 3.542742 1.090972 2.748348 36 H 2.172171 4.239805 2.696161 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718950 38 H 3.222966 2.410524 2.732881 3.787453 3.751566 39 H 3.767041 3.870679 2.131130 3.654324 4.951820 40 H 5.147833 5.092879 3.427757 5.607727 6.468714 41 H 5.633869 5.711213 3.427796 5.397229 7.034108 42 H 5.103303 2.873507 3.943810 6.408258 5.626388 43 H 4.947948 5.465526 7.199441 5.796881 3.498536 44 H 6.490811 4.462057 5.036968 7.289593 6.982589 45 H 6.362581 6.833705 8.594225 6.948795 4.863917 46 H 4.571322 5.317871 6.258449 4.576907 3.717021 47 H 8.305935 8.710417 10.422283 8.681971 6.876317 48 H 7.049435 7.600260 8.617978 6.949407 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648154 6.826298 0.000000 19 C 1.385344 2.783685 8.007250 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782368 4.309041 6.828276 4.544218 4.997711 22 C 6.662792 7.301171 1.373794 8.015704 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925623 7.810048 1.470282 9.276378 9.178203 25 C 4.912536 4.341974 7.251135 5.585460 5.076438 26 C 9.127003 9.158042 2.511219 10.493989 10.524771 27 C 8.142658 7.608409 2.482821 9.441233 8.976452 28 C 10.326771 10.156551 3.780605 11.685644 11.535624 29 C 9.464185 8.777853 3.762843 10.745969 10.135721 30 C 10.483977 9.991992 4.273869 11.806138 11.364946 31 C 11.830743 11.211220 5.702409 13.138373 12.574317 32 H 2.737854 3.859109 4.307596 3.969870 4.826644 33 H 4.140044 4.492533 3.632645 5.471896 5.749118 34 H 2.893291 4.121991 4.799241 4.169380 5.116496 35 H 4.550603 3.846175 4.098476 5.568714 4.994156 36 H 3.347444 3.009946 5.347786 4.129446 3.849079 37 H 4.527762 4.636981 4.296854 5.489772 5.580047 38 H 4.022891 2.899624 4.939123 5.077611 4.220350 39 H 3.352806 1.084095 6.620285 3.867722 2.148173 40 H 2.152978 3.867071 8.657557 1.083442 3.411898 41 H 3.843479 2.165798 8.929874 3.401673 1.084156 42 H 3.715678 4.803221 7.103210 4.406086 5.371579 43 H 7.581589 8.340986 2.220599 8.923556 9.593706 44 H 5.798804 4.892125 7.953621 6.368398 5.533187 45 H 9.239626 9.540160 2.745860 10.611027 10.882777 46 H 7.393664 6.663123 2.671015 8.644881 8.016446 47 H 11.250685 11.179924 4.655730 12.619318 12.558674 48 H 9.812812 8.870146 4.630147 11.038663 10.193127 21 22 23 24 25 21 C 0.000000 22 C 6.876661 0.000000 23 C 5.078184 8.854901 0.000000 24 C 7.824596 2.538564 9.812296 0.000000 25 C 2.091044 7.662745 5.632869 7.947966 0.000000 26 C 8.829393 3.025450 11.106023 1.403794 9.023747 27 C 8.036855 3.778160 9.784876 1.403225 7.812196 28 C 9.876205 4.409444 12.213778 2.425971 9.857515 29 C 9.171653 4.960037 11.020389 2.426864 8.756709 30 C 10.036681 5.219097 12.180703 2.803780 9.740265 31 C 11.265882 6.624003 13.452531 4.232337 10.820513 32 H 4.950257 4.211220 4.844611 5.688424 6.038152 33 H 3.198083 3.824765 6.131997 4.665087 3.871317 34 H 2.646750 4.615215 5.107986 6.066487 4.137748 35 H 6.410843 4.871565 5.727242 4.901597 6.527967 36 H 6.153630 5.781593 4.315871 6.398565 6.582420 37 H 7.009737 4.634219 5.932768 5.355334 7.593267 38 H 3.677087 5.671036 5.124262 5.635891 3.138826 39 H 4.687613 7.285939 3.372894 7.435118 4.276387 40 H 5.058649 8.515412 2.162745 9.990323 6.336681 41 H 5.779239 9.439998 2.145544 9.850805 5.539166 42 H 1.081145 6.945193 5.176062 8.214218 3.150664 43 H 7.614918 1.080595 9.826309 2.948789 8.471266 44 H 3.136799 8.480337 6.223310 8.509478 1.081494 45 H 8.945849 2.727642 11.342276 2.165852 9.366155 46 H 7.472763 4.044676 8.889737 2.147374 7.147990 47 H 10.705031 5.068022 13.198556 3.408811 10.745026 48 H 9.528011 5.902218 11.180872 3.410001 8.893690 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520930 8.394568 33 H 5.708472 5.023745 6.822092 6.258332 7.064859 34 H 7.066141 6.560728 8.294003 7.866593 8.653645 35 H 6.255856 4.668993 7.193445 5.858940 7.028329 36 H 7.707176 6.350296 8.764363 7.592841 8.719453 37 H 6.542110 5.514592 7.633462 6.769559 7.737445 38 H 6.934652 5.331818 7.797828 6.407207 7.572428 39 H 8.812580 7.055121 9.703363 8.132243 9.405393 40 H 11.149433 10.262817 12.389807 11.594996 12.599705 41 H 11.223672 9.517502 12.161545 10.599217 11.882320 42 H 9.151813 8.583953 10.278374 9.774439 10.567593 43 H 2.916967 4.325221 4.253998 5.325393 5.300531 44 H 9.582627 8.226078 10.304302 9.050216 10.063742 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384808 3.251647 0.000000 34 H 10.016966 2.606218 1.778850 0.000000 35 H 8.269231 3.059450 4.266823 4.749618 0.000000 36 H 9.998134 2.496746 4.716833 4.526855 1.776020 37 H 9.044980 2.473781 4.854941 4.877593 1.774120 38 H 8.742503 4.034330 2.601247 3.460970 3.493048 39 H 10.555986 4.319701 4.530221 4.581097 3.546424 40 H 13.958615 4.494196 6.149633 4.650788 6.437654 41 H 13.028845 5.806661 6.602041 6.115928 5.556287 42 H 11.842589 4.914951 3.580115 2.546625 6.846558 43 H 6.634819 5.143027 4.667068 5.398038 5.927129 44 H 11.047505 6.969086 4.766396 5.189974 7.122485 45 H 4.580813 6.844862 5.865895 7.050700 6.737468 46 H 4.596481 5.573978 4.588169 6.089762 3.781763 47 H 2.676233 8.956399 7.684980 9.113141 8.222540 48 H 2.676185 8.049025 6.780355 8.413797 6.059067 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990476 4.822312 0.000000 39 H 3.172067 4.712610 2.411790 0.000000 40 H 4.930475 6.132241 6.056360 4.951074 0.000000 41 H 4.521867 6.288924 4.768183 2.498500 4.300607 42 H 6.420133 7.187041 4.508408 5.357720 4.702282 43 H 6.815461 5.592499 6.667487 8.347233 9.355086 44 H 7.266486 8.339001 3.662841 4.660630 7.154880 45 H 8.032682 6.783821 7.431907 9.306709 11.177775 46 H 5.499952 4.866921 4.470366 6.054641 9.518166 47 H 9.758743 8.563446 8.810115 10.753465 13.285556 48 H 7.825644 7.159795 6.524730 8.119435 11.945095 41 42 43 44 45 41 H 0.000000 42 H 6.242874 0.000000 43 H 10.485525 7.610385 0.000000 44 H 5.806687 4.167879 9.291127 0.000000 45 H 11.654248 9.146161 2.249351 10.006718 0.000000 46 H 8.509525 8.080205 4.798975 7.538731 4.298493 47 H 13.206999 11.060172 4.700285 11.197297 2.451451 48 H 10.551816 10.217294 6.348166 9.072624 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741423 0.0622864 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2523707328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3157. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3157 614. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3157. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3374 2809. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000393 -0.000003122 -0.000002129 2 9 0.000000326 -0.000002299 -0.000000791 3 9 -0.000000146 0.000001430 -0.000000218 4 8 -0.000000122 0.000001464 0.000000560 5 7 0.000000008 -0.000001002 0.000002970 6 7 0.000000177 -0.000000208 -0.000001372 7 7 -0.000000119 0.000000328 0.000003661 8 7 -0.000000031 -0.000001138 0.000005256 9 7 -0.000000305 0.000002401 -0.000000000 10 6 -0.000000029 0.000000055 0.000000098 11 6 0.000000061 -0.000000362 -0.000001672 12 6 0.000000101 -0.000001344 0.000001342 13 6 -0.000000065 0.000000436 -0.000000054 14 6 -0.000000019 0.000001055 -0.000002879 15 6 0.000000196 -0.000001117 -0.000001554 16 6 0.000000038 -0.000000804 -0.000000376 17 6 -0.000000237 0.000001989 0.000000344 18 6 0.000000108 -0.000001178 -0.000001495 19 6 0.000000155 -0.000000465 -0.000000450 20 6 -0.000000327 0.000002348 0.000000269 21 6 0.000000043 -0.000001853 0.000003858 22 6 0.000000446 -0.000002855 -0.000001846 23 6 -0.000000142 0.000001137 -0.000000224 24 6 0.000000118 -0.000000442 -0.000001151 25 6 -0.000000271 0.000000282 0.000005200 26 6 0.000000205 -0.000001363 -0.000001243 27 6 -0.000000129 0.000001210 -0.000000781 28 6 0.000000099 -0.000000677 -0.000000790 29 6 -0.000000355 0.000001932 -0.000000498 30 6 -0.000000163 0.000001025 -0.000000559 31 6 -0.000000032 0.000001863 -0.000000321 32 1 0.000000231 -0.000001326 -0.000002141 33 1 0.000000122 -0.000001495 0.000001431 34 1 0.000000265 -0.000002500 0.000000878 35 1 -0.000000155 0.000002078 -0.000002439 36 1 -0.000000077 0.000001586 -0.000002908 37 1 0.000000050 0.000000737 -0.000004093 38 1 -0.000000266 0.000001574 0.000001796 39 1 -0.000000373 0.000002940 0.000000645 40 1 0.000000186 -0.000001440 -0.000000843 41 1 -0.000000448 0.000003583 0.000000513 42 1 0.000000247 -0.000003010 0.000003419 43 1 0.000000512 -0.000003827 -0.000002018 44 1 -0.000000349 0.000001171 0.000006065 45 1 0.000000394 -0.000002625 -0.000001611 46 1 -0.000000180 0.000001907 -0.000000637 47 1 0.000000224 -0.000001328 -0.000001057 48 1 -0.000000366 0.000003249 -0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006065 RMS 0.000001642 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 0.000000031 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 19 20 21 22 23 24 25 26 27 28 29 75 DE= -3.64D-12 DEPred=-4.89D-12 R= 7.44D-01 Trust test= 7.44D-01 RLast= 5.59D-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= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00037 0.00198 0.00332 0.00373 0.00513 Eigenvalues --- 0.00529 0.00986 0.01265 0.01371 0.01485 Eigenvalues --- 0.01783 0.01826 0.01842 0.01962 0.02061 Eigenvalues --- 0.02112 0.02130 0.02149 0.02162 0.02170 Eigenvalues --- 0.02178 0.02190 0.02198 0.02221 0.02231 Eigenvalues --- 0.02238 0.02261 0.02268 0.02285 0.02344 Eigenvalues --- 0.02455 0.02505 0.02920 0.03780 0.04165 Eigenvalues --- 0.04756 0.04907 0.05169 0.05540 0.05593 Eigenvalues --- 0.05653 0.05762 0.05954 0.06108 0.06634 Eigenvalues --- 0.06808 0.07941 0.08913 0.09277 0.12400 Eigenvalues --- 0.13635 0.14878 0.14981 0.15910 0.15917 Eigenvalues --- 0.15986 0.16000 0.16006 0.16006 0.16009 Eigenvalues --- 0.16057 0.16110 0.16259 0.16432 0.17186 Eigenvalues --- 0.17826 0.18456 0.19703 0.20670 0.21779 Eigenvalues --- 0.22436 0.22546 0.22967 0.23461 0.23909 Eigenvalues --- 0.23975 0.24269 0.24597 0.24732 0.24971 Eigenvalues --- 0.25076 0.25767 0.25890 0.26262 0.26926 Eigenvalues --- 0.27479 0.28556 0.29283 0.30378 0.31696 Eigenvalues --- 0.32073 0.32847 0.33612 0.34362 0.34438 Eigenvalues --- 0.34509 0.34548 0.34621 0.34832 0.35179 Eigenvalues --- 0.35381 0.35398 0.35463 0.35480 0.35521 Eigenvalues --- 0.35579 0.35619 0.35867 0.35973 0.36367 Eigenvalues --- 0.38259 0.40841 0.41185 0.41766 0.42191 Eigenvalues --- 0.42841 0.43295 0.44618 0.45392 0.45625 Eigenvalues --- 0.46356 0.47020 0.47089 0.47536 0.47624 Eigenvalues --- 0.47712 0.48482 0.49890 0.51458 0.51966 Eigenvalues --- 0.53259 0.54507 0.55412 0.56591 0.61070 Eigenvalues --- 0.62815 0.65365 1.25386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.58384385D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41926 0.58074 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 0.00000 -0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 -0.00000 0.00000 2.63803 R25 2.64011 0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 0.00000 -0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 0.00000 1.90526 A27 2.14809 -0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 -0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 0.00000 0.00000 2.13459 A43 2.05669 0.00000 -0.00000 0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 0.00000 0.00000 -0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 -0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 -0.00000 0.00000 2.12927 A63 2.12541 0.00000 -0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 -0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 -0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72555 -0.00000 -0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 -0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11946 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 -0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03299 0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 -0.00000 0.00000 0.00000 0.00000 -0.92453 D31 1.24660 0.00000 0.00000 0.00000 0.00000 1.24660 D32 -2.98885 -0.00000 0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 -0.00000 0.00000 0.00000 0.00000 -2.99463 D34 -0.82350 0.00000 0.00000 0.00000 0.00000 -0.82350 D35 1.22424 -0.00000 0.00000 0.00000 0.00000 1.22424 D36 1.17167 0.00000 0.00000 0.00000 0.00000 1.17167 D37 -2.94038 0.00000 0.00000 0.00000 0.00000 -2.94038 D38 -0.89264 0.00000 0.00000 0.00000 0.00000 -0.89264 D39 1.15747 0.00000 0.00000 -0.00000 0.00000 1.15747 D40 -0.92716 0.00000 0.00000 -0.00000 0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 -0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 -0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 -0.00000 0.00000 0.00000 0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 0.00000 0.00000 1.92719 D64 -1.24574 -0.00000 0.00000 0.00000 0.00001 -1.24574 D65 -2.17266 -0.00000 0.00000 0.00000 0.00001 -2.17265 D66 0.93759 0.00000 0.00000 0.00000 0.00001 0.93760 D67 -0.11051 -0.00000 0.00000 0.00000 0.00001 -0.11051 D68 2.99974 0.00000 0.00000 0.00000 0.00001 2.99975 D69 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 -0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 -0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12049 -0.00000 -0.00001 -0.00000 -0.00002 -3.12050 D90 0.02142 -0.00000 -0.00001 -0.00000 -0.00001 0.02141 D91 0.01999 -0.00000 -0.00002 -0.00000 -0.00002 0.01997 D92 -3.12128 -0.00000 -0.00001 -0.00000 -0.00002 -3.12130 D93 -3.14144 0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D102 0.00199 -0.00000 -0.00000 0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D106 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 D107 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00003 D108 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.202433D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713803 2.562426 2 9 0 -3.569246 -1.143950 1.731356 3 9 0 -7.010177 -1.112387 -1.438986 4 8 0 -0.873667 0.291256 -1.258024 5 7 0 -2.131455 2.040656 0.731680 6 7 0 1.550468 -1.017450 0.229474 7 7 0 -1.824185 2.743498 -0.380979 8 7 0 -3.485718 3.761331 0.752627 9 7 0 8.661923 0.927586 -1.671000 10 6 0 -1.561455 -0.209444 -0.138604 11 6 0 -0.886588 -1.561878 0.255937 12 6 0 -1.438693 0.801550 1.026227 13 6 0 -3.038261 -0.457417 -0.476342 14 6 0 -0.805196 -2.513053 -0.941177 15 6 0 0.478581 -1.382904 0.865907 16 6 0 -3.968997 -0.908056 0.461436 17 6 0 -3.519368 -0.241676 -1.770110 18 6 0 2.652342 -0.968164 1.054880 19 6 0 -5.304113 -1.135600 0.170118 20 6 0 -4.850934 -0.455917 -2.113841 21 6 0 -3.122944 2.659239 1.391443 22 6 0 2.404349 -1.315428 2.360720 23 6 0 -5.722302 -0.899859 -1.131283 24 6 0 3.949161 -0.565487 0.491107 25 6 0 -2.666627 3.762961 -0.324960 26 6 0 5.113458 -0.519713 1.274023 27 6 0 4.034976 -0.215390 -0.865030 28 6 0 6.325591 -0.136997 0.724153 29 6 0 5.242158 0.168943 -1.426820 30 6 0 6.397466 0.210551 -0.633505 31 6 0 7.645508 0.605734 -1.205342 32 1 0 -1.526747 -2.011920 1.020661 33 1 0 -0.380787 1.026749 1.183407 34 1 0 -1.859955 0.400835 1.948000 35 1 0 -0.152252 -2.099675 -1.711243 36 1 0 -1.796763 -2.677402 -1.370566 37 1 0 -0.403625 -3.479066 -0.624231 38 1 0 -1.072801 1.246447 -1.314460 39 1 0 -2.815692 0.097124 -2.521987 40 1 0 -5.988984 -1.484001 0.933934 41 1 0 -5.210756 -0.284940 -3.122151 42 1 0 -3.536273 2.282168 2.316565 43 1 0 3.087457 -1.360537 3.196790 44 1 0 -2.681019 4.529529 -1.087715 45 1 0 5.079879 -0.785992 2.325166 46 1 0 3.137063 -0.249105 -1.471446 47 1 0 7.218674 -0.105781 1.339020 48 1 0 5.296481 0.437650 -2.476477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753218 4.678896 0.000000 4 O 4.610610 4.273448 6.297596 0.000000 5 N 5.075415 3.634324 6.201241 2.932806 0.000000 6 N 2.562361 5.336959 8.722237 3.130781 4.812565 7 N 5.930097 4.755992 6.548415 2.772396 1.351449 8 N 7.155954 5.002666 6.401414 4.786120 2.189792 9 N 9.352613 12.863468 15.806013 9.565717 11.113452 10 C 3.861228 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672121 2.970090 6.386068 2.407791 1.449849 13 C 5.017567 2.372172 4.139056 2.420126 2.919244 14 C 3.916348 4.081280 6.380553 2.822983 5.029282 15 C 1.749924 4.146203 7.840102 3.023651 4.307095 16 C 5.229514 1.352089 3.591953 3.738444 3.484895 17 C 6.259357 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260726 9.980203 4.400955 5.660581 19 C 6.536790 2.333944 2.345295 4.868713 4.524347 20 C 7.405310 4.111162 2.355570 4.136345 4.661055 21 C 5.958785 3.844343 6.111225 4.205504 1.342007 22 C 1.711966 6.009105 10.154422 5.140245 5.872869 23 C 7.497863 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641943 11.141430 5.201263 6.619951 25 C 7.072235 5.396381 6.623934 4.017219 2.090271 26 C 4.702262 8.717120 12.437612 6.550923 7.703141 27 C 4.977247 8.088736 11.096370 4.950344 6.757522 28 C 6.077374 9.996811 13.545231 7.479421 8.732918 29 C 6.294724 9.451910 12.319158 6.119376 7.907756 30 C 6.767011 10.332598 13.496808 7.298349 8.829242 31 C 8.191564 11.724176 14.757901 8.525140 10.069760 32 H 2.767124 2.330292 6.076761 3.305078 4.107621 33 H 3.270277 3.895953 7.443229 2.597011 2.072897 34 H 3.416087 2.314082 6.347149 3.356093 2.059650 35 H 4.385222 4.943759 6.933974 2.538189 5.198795 36 H 4.784488 3.887814 5.443679 3.110901 5.176054 37 H 3.821725 4.585054 7.064809 3.852007 5.940642 38 H 5.207871 4.606868 6.389995 0.977358 2.436844 39 H 6.469666 4.494333 4.497723 2.325243 3.851213 40 H 6.938360 2.570340 2.609920 5.841463 5.229211 41 H 8.360996 5.195092 2.599159 4.755767 5.453669 42 H 5.866383 3.475895 6.139640 4.881689 2.131596 43 H 2.446067 6.819539 11.113694 6.185813 6.699397 44 H 8.005366 6.397224 7.120127 4.610692 3.131567 45 H 4.432918 8.676872 12.666682 7.031672 7.907748 46 H 4.909959 7.485537 10.183947 4.052590 6.152565 47 H 6.775319 10.844858 14.532404 8.508128 9.612542 48 H 7.118627 9.940243 12.447201 6.291008 8.248402 6 7 8 9 10 6 N 0.000000 7 N 5.089761 0.000000 8 N 6.962299 2.254271 0.000000 9 N 7.613656 10.720082 12.707056 0.000000 10 C 3.236112 2.974499 4.501570 10.399930 0.000000 11 C 2.497268 4.452080 5.944639 10.054083 1.562109 12 C 3.588685 2.428991 3.609082 10.455304 1.547260 13 C 4.676350 3.424753 4.416833 11.842287 1.535094 14 C 3.025956 5.383632 7.030083 10.099356 2.553951 15 C 1.299056 4.887192 6.495510 8.873633 2.558866 16 C 5.525420 4.317839 4.703353 12.940518 2.577666 17 C 5.504853 3.703322 4.731743 12.237681 2.548779 18 C 1.377625 5.989776 7.754693 6.865810 4.444789 19 C 6.855856 5.240326 5.256026 14.237156 3.867889 20 C 6.839912 4.732894 5.278791 13.590714 3.844864 21 C 6.058795 2.198944 1.324499 12.298792 3.606749 22 C 2.315191 6.470880 7.940550 7.774517 4.816370 23 C 7.399911 5.388166 5.502555 14.509886 4.332982 24 C 2.454883 6.711292 8.606229 5.395748 5.557895 25 C 6.398720 1.323689 1.353553 11.755307 4.127486 26 C 3.746161 7.843371 9.620032 4.833160 6.829806 27 C 2.830905 6.581724 8.659790 4.833696 5.643383 28 C 4.880748 8.714208 10.557441 3.511202 7.934425 29 C 4.216564 7.593110 9.686643 3.511404 6.934827 30 C 5.074061 8.606691 10.592767 2.591969 7.985345 31 C 6.468611 9.742930 11.734378 1.163411 9.304333 32 H 3.329295 4.966595 6.102445 10.940509 2.143366 33 H 2.969593 2.734581 4.159820 9.483042 2.160987 34 H 4.073800 3.303558 3.919816 11.139324 2.194416 35 H 2.799438 5.293514 7.178722 9.319636 2.834082 36 H 4.064423 5.510553 6.986974 11.066631 2.768378 37 H 3.256816 6.387289 7.988641 10.134025 3.502403 38 H 3.793482 1.917583 4.052118 9.746469 1.934177 39 H 5.279789 3.545461 4.959681 11.539042 2.710647 40 H 7.586651 6.078347 5.814871 15.074831 4.730523 41 H 7.581828 5.306065 5.861908 14.000974 4.714302 42 H 6.412360 3.228129 2.153226 12.904711 4.016951 43 H 3.359316 7.332651 8.684129 7.746326 5.836288 44 H 7.099961 2.103223 2.150471 11.915392 4.961059 45 H 4.111233 8.212589 9.824483 5.633536 7.107031 46 H 2.449646 5.895657 8.055515 5.652301 4.884067 47 H 5.847289 9.635874 11.396596 3.494429 8.904200 48 H 4.844801 7.772511 9.929803 3.495001 7.274315 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814835 4.491105 17 C 3.574819 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457497 5.915105 4.280830 2.221027 19 C 4.438874 4.407601 2.451923 4.834522 5.829651 20 C 4.749214 4.804648 2.442783 4.687744 6.175915 21 C 4.910040 2.533988 3.634465 6.129085 5.439309 22 C 3.914219 4.586004 6.197346 4.757941 2.438770 23 C 5.074128 5.089101 2.797995 5.178461 6.532461 24 C 4.942932 5.584274 7.054907 5.333702 3.585189 25 C 5.644457 3.479007 4.239413 6.575181 6.147391 26 C 6.174396 6.688634 8.337756 6.626537 4.732203 27 C 5.224117 5.879803 7.088043 5.358389 4.123977 28 C 7.366481 7.826636 9.445930 7.698513 5.979959 29 C 6.587028 7.145026 8.358294 6.633208 5.509673 30 C 7.549176 8.031773 9.460646 7.706557 6.310351 31 C 8.923595 9.356332 10.761257 9.011716 7.720726 32 H 1.094141 2.814853 2.634800 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150202 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133911 35 H 2.167550 4.191155 3.542745 1.090972 2.748348 36 H 2.172171 4.239805 2.696162 1.092973 3.443070 37 H 2.164153 4.703090 4.011676 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787452 3.751569 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147833 5.092878 3.427757 5.607731 6.468712 41 H 5.633869 5.711214 3.427796 5.397230 7.034108 42 H 5.103304 2.873507 3.943815 6.408261 5.626385 43 H 4.947948 5.465528 7.199441 5.796880 3.498536 44 H 6.490811 4.462057 5.036966 7.289592 6.982591 45 H 6.362581 6.833690 8.594220 6.948802 4.863917 46 H 4.571323 5.317874 6.258454 4.576904 3.717021 47 H 8.305935 8.710401 10.422279 8.681979 6.876317 48 H 7.049435 7.600258 8.617982 6.949407 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648152 6.826299 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782369 4.309046 6.828269 4.544220 4.997716 22 C 6.662790 7.301172 1.373794 8.015700 8.567356 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925621 7.810050 1.470282 9.276376 9.178205 25 C 4.912534 4.341975 7.251134 5.585457 5.076439 26 C 9.126998 9.158042 2.511219 10.493984 10.524771 27 C 8.142658 7.608415 2.482822 9.441235 8.976458 28 C 10.326766 10.156551 3.780605 11.685640 11.535625 29 C 9.464186 8.777858 3.762843 10.745970 10.135727 30 C 10.483974 9.991995 4.273869 11.806137 11.364949 31 C 11.830741 11.211223 5.702409 13.138372 12.574321 32 H 2.737852 3.859107 4.307596 3.969868 4.826641 33 H 4.140044 4.492533 3.632639 5.471896 5.749118 34 H 2.893291 4.121992 4.799234 4.169379 5.116497 35 H 4.550608 3.846179 4.098476 5.568719 4.994161 36 H 3.347449 3.009944 5.347787 4.129451 3.849080 37 H 4.527763 4.636980 4.296857 5.489773 5.580047 38 H 4.022890 2.899623 4.939126 5.077610 4.220349 39 H 3.352806 1.084095 6.620288 3.867722 2.148173 40 H 2.152978 3.867071 8.657554 1.083442 3.411898 41 H 3.843479 2.165798 8.929877 3.401673 1.084156 42 H 3.715682 4.803227 7.103201 4.406091 5.371587 43 H 7.581586 8.340988 2.220599 8.923552 9.593706 44 H 5.798801 4.892125 7.953621 6.368395 5.533185 45 H 9.239618 9.540158 2.745860 10.611020 10.882775 46 H 7.393668 6.663131 2.671015 8.644886 8.016454 47 H 11.250679 11.179924 4.655730 12.619312 12.558674 48 H 9.812815 8.870153 4.630147 11.038667 10.193135 21 22 23 24 25 21 C 0.000000 22 C 6.876660 0.000000 23 C 5.078187 8.854899 0.000000 24 C 7.824586 2.538564 9.812297 0.000000 25 C 2.091044 7.662748 5.632868 7.947961 0.000000 26 C 8.829374 3.025450 11.106021 1.403794 9.023734 27 C 8.036852 3.778160 9.784880 1.403225 7.812198 28 C 9.876185 4.409444 12.213777 2.425971 9.857500 29 C 9.171647 4.960038 11.020393 2.426864 8.756709 30 C 10.036667 5.219097 12.180704 2.803780 9.740257 31 C 11.265866 6.624003 13.452533 4.232337 10.820503 32 H 4.950258 4.211220 4.844608 5.688424 6.038152 33 H 3.198082 3.824767 6.131997 4.665078 3.871317 34 H 2.646750 4.615212 5.107986 6.066477 4.137748 35 H 6.410845 4.871563 5.727248 4.901599 6.527969 36 H 6.153632 5.781592 4.315874 6.398567 6.582419 37 H 7.009738 4.634218 5.932768 5.355341 7.593267 38 H 3.677088 5.671042 5.124260 5.635893 3.138827 39 H 4.687618 7.285942 3.372894 7.435122 4.276389 40 H 5.058650 8.515408 2.162745 9.990320 6.336678 41 H 5.779245 9.440000 2.145544 9.850808 5.539167 42 H 1.081145 6.945188 5.176068 8.214205 3.150664 43 H 7.614917 1.080595 9.826306 2.948789 8.471272 44 H 3.136799 8.480342 6.223307 8.509475 1.081494 45 H 8.945824 2.727642 11.342272 2.165853 9.366136 46 H 7.472770 4.044676 8.889743 2.147374 7.148001 47 H 10.705005 5.068022 13.198553 3.408812 10.745007 48 H 9.528010 5.902218 11.180879 3.410001 8.893695 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520931 8.394569 33 H 5.708457 5.023741 6.822077 6.258325 7.064847 34 H 7.066126 6.560723 8.293988 7.866587 8.653633 35 H 6.255861 4.668992 7.193450 5.858940 7.028333 36 H 7.707181 6.350296 8.764368 7.592842 8.719456 37 H 6.542121 5.514594 7.633474 6.769563 7.737454 38 H 6.934650 5.331824 7.797825 6.407211 7.572428 39 H 8.812582 7.055128 9.703365 8.132250 9.405398 40 H 11.149427 10.262818 12.389802 11.594996 12.599703 41 H 11.223674 9.517510 12.161548 10.599225 11.882326 42 H 9.151791 8.583948 10.278351 9.774431 10.567576 43 H 2.916967 4.325222 4.253998 5.325393 5.300531 44 H 9.582616 8.226083 10.304289 9.050218 10.063735 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384795 3.251648 0.000000 34 H 10.016954 2.606218 1.778850 0.000000 35 H 8.269234 3.059450 4.266820 4.749617 0.000000 36 H 9.998138 2.496746 4.716832 4.526856 1.776020 37 H 9.044989 2.473780 4.854940 4.877592 1.774120 38 H 8.742501 4.034329 2.601248 3.460971 3.493048 39 H 10.555991 4.319699 4.530222 4.581098 3.546427 40 H 13.958613 4.494194 6.149632 4.650787 6.437660 41 H 13.028852 5.806657 6.602042 6.115929 5.556293 42 H 11.842571 4.914952 3.580114 2.546624 6.846561 43 H 6.634819 5.143026 4.667072 5.398036 5.927126 44 H 11.047496 6.969085 4.766397 5.189974 7.122486 45 H 4.580813 6.844863 5.865877 7.050681 6.737474 46 H 4.596482 5.573978 4.588171 6.089763 3.781759 47 H 2.676233 8.956400 7.684962 9.113123 8.222546 48 H 2.676185 8.049025 6.780351 8.413794 6.059067 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990472 4.822311 0.000000 39 H 3.172063 4.712609 2.411790 0.000000 40 H 4.930481 6.132243 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300607 42 H 6.420138 7.187043 4.508410 5.357727 4.702286 43 H 6.815459 5.592497 6.667495 8.347236 9.355081 44 H 7.266483 8.339001 3.662841 4.660631 7.154876 45 H 8.032688 6.783835 7.431901 9.306709 11.177767 46 H 5.499949 4.866917 4.470377 6.054651 9.518170 47 H 9.758750 8.563460 8.810109 10.753466 13.285549 48 H 7.825644 7.159796 6.524736 8.119444 11.945098 41 42 43 44 45 41 H 0.000000 42 H 6.242882 0.000000 43 H 10.485526 7.610381 0.000000 44 H 5.806686 4.167878 9.291135 0.000000 45 H 11.654247 9.146133 2.249350 10.006701 0.000000 46 H 8.509535 8.080209 4.798976 7.538745 4.298494 47 H 13.207001 11.060143 4.700284 11.197279 2.451451 48 H 10.551827 10.217291 6.348167 9.072632 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741423 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2524440373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3123 326. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.98D-09 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000463 -0.000003144 -0.000002094 2 9 0.000000309 -0.000002328 -0.000000701 3 9 -0.000000150 0.000001434 -0.000000231 4 8 -0.000000218 0.000001484 0.000000614 5 7 -0.000000066 -0.000000957 0.000002959 6 7 0.000000063 -0.000000258 -0.000001376 7 7 -0.000000142 0.000000343 0.000003763 8 7 -0.000000102 -0.000001155 0.000005340 9 7 -0.000000304 0.000002400 0.000000001 10 6 -0.000000025 0.000000078 0.000000097 11 6 0.000000098 -0.000000377 -0.000001694 12 6 0.000000125 -0.000001360 0.000001299 13 6 -0.000000040 0.000000429 -0.000000014 14 6 -0.000000026 0.000001107 -0.000002856 15 6 0.000000180 -0.000001059 -0.000001663 16 6 0.000000084 -0.000000738 -0.000000537 17 6 -0.000000221 0.000001994 0.000000370 18 6 0.000000209 -0.000001207 -0.000001446 19 6 0.000000057 -0.000000473 -0.000000524 20 6 -0.000000292 0.000002357 0.000000262 21 6 0.000000112 -0.000001913 0.000003839 22 6 0.000000390 -0.000002810 -0.000001836 23 6 -0.000000128 0.000001098 -0.000000114 24 6 0.000000104 -0.000000448 -0.000001162 25 6 -0.000000170 0.000000265 0.000005052 26 6 0.000000193 -0.000001360 -0.000001274 27 6 -0.000000121 0.000001213 -0.000000723 28 6 0.000000106 -0.000000627 -0.000000983 29 6 -0.000000210 0.000001957 -0.000000435 30 6 -0.000000115 0.000001031 -0.000000553 31 6 -0.000000173 0.000001806 -0.000000265 32 1 0.000000248 -0.000001354 -0.000002129 33 1 0.000000124 -0.000001496 0.000001434 34 1 0.000000272 -0.000002494 0.000000869 35 1 -0.000000163 0.000002066 -0.000002435 36 1 -0.000000075 0.000001579 -0.000002910 37 1 0.000000064 0.000000722 -0.000004102 38 1 -0.000000244 0.000001535 0.000001806 39 1 -0.000000375 0.000002954 0.000000643 40 1 0.000000208 -0.000001438 -0.000000842 41 1 -0.000000446 0.000003583 0.000000518 42 1 0.000000244 -0.000003008 0.000003393 43 1 0.000000530 -0.000003811 -0.000002004 44 1 -0.000000365 0.000001217 0.000006058 45 1 0.000000366 -0.000002662 -0.000001583 46 1 -0.000000204 0.000001926 -0.000000648 47 1 0.000000202 -0.000001353 -0.000001066 48 1 -0.000000378 0.000003252 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006058 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000014 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 76 DE= -2.27D-11 DEPred=-5.20D-12 R= 4.37D+00 Trust test= 4.37D+00 RLast= 3.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00045 0.00198 0.00325 0.00359 0.00511 Eigenvalues --- 0.00529 0.00985 0.01259 0.01372 0.01483 Eigenvalues --- 0.01780 0.01820 0.01837 0.01961 0.02061 Eigenvalues --- 0.02112 0.02130 0.02149 0.02162 0.02170 Eigenvalues --- 0.02178 0.02190 0.02198 0.02221 0.02231 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02341 Eigenvalues --- 0.02454 0.02504 0.02916 0.03779 0.04121 Eigenvalues --- 0.04754 0.04904 0.05167 0.05540 0.05593 Eigenvalues --- 0.05654 0.05765 0.05954 0.06114 0.06633 Eigenvalues --- 0.06810 0.07939 0.08912 0.09276 0.12393 Eigenvalues --- 0.13617 0.14870 0.14971 0.15906 0.15915 Eigenvalues --- 0.15985 0.15999 0.16006 0.16006 0.16009 Eigenvalues --- 0.16057 0.16108 0.16254 0.16428 0.17187 Eigenvalues --- 0.17808 0.18436 0.19688 0.20667 0.21772 Eigenvalues --- 0.22434 0.22545 0.22985 0.23459 0.23908 Eigenvalues --- 0.23966 0.24266 0.24596 0.24730 0.24971 Eigenvalues --- 0.25075 0.25766 0.25893 0.26268 0.26937 Eigenvalues --- 0.27483 0.28564 0.29283 0.30315 0.31690 Eigenvalues --- 0.32076 0.32844 0.33612 0.34367 0.34438 Eigenvalues --- 0.34509 0.34549 0.34618 0.34832 0.35181 Eigenvalues --- 0.35380 0.35397 0.35461 0.35481 0.35520 Eigenvalues --- 0.35579 0.35617 0.35867 0.35972 0.36368 Eigenvalues --- 0.38264 0.40830 0.41197 0.41752 0.42182 Eigenvalues --- 0.42837 0.43296 0.44592 0.45371 0.45622 Eigenvalues --- 0.46351 0.47024 0.47084 0.47535 0.47624 Eigenvalues --- 0.47711 0.48481 0.49854 0.51466 0.51972 Eigenvalues --- 0.53255 0.54522 0.55401 0.56588 0.61062 Eigenvalues --- 0.62797 0.65373 1.25385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.48359422D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.53734741D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 -0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 -0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 0.00000 0.00000 -0.72555 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 -0.00000 -0.00000 -3.11946 D13 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 0.00000 0.00000 0.03299 D20 -0.00835 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00000 -0.00000 1.24659 D32 -2.98885 -0.00000 0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00000 -0.00000 -0.82351 D35 1.22424 -0.00000 0.00000 -0.00000 -0.00000 1.22423 D36 1.17167 -0.00000 0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00000 -0.00000 -2.94039 D38 -0.89264 -0.00000 0.00000 -0.00000 -0.00000 -0.89265 D39 1.15747 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 -0.00001 -0.00001 1.92718 D64 -1.24574 -0.00000 0.00000 -0.00001 -0.00001 -1.24575 D65 -2.17265 -0.00000 0.00000 -0.00001 -0.00001 -2.17267 D66 0.93760 -0.00000 0.00000 -0.00001 -0.00001 0.93759 D67 -0.11051 -0.00000 0.00000 -0.00001 -0.00001 -0.11052 D68 2.99975 -0.00000 0.00000 -0.00001 -0.00001 2.99973 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12050 0.00000 0.00000 -0.00001 -0.00001 -3.12051 D90 0.02141 0.00000 0.00000 -0.00001 -0.00001 0.02140 D91 0.01997 0.00000 0.00000 -0.00001 -0.00001 0.01996 D92 -3.12130 -0.00000 0.00000 -0.00001 -0.00001 -3.12131 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00063 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.364307D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713777 2.562431 2 9 0 -3.569251 -1.143963 1.731349 3 9 0 -7.010170 -1.112396 -1.439005 4 8 0 -0.873666 0.291271 -1.258013 5 7 0 -2.131470 2.040656 0.731694 6 7 0 1.550472 -1.017446 0.229473 7 7 0 -1.824196 2.743506 -0.380959 8 7 0 -3.485743 3.761323 0.752642 9 7 0 8.661936 0.927543 -1.671015 10 6 0 -1.561456 -0.209438 -0.138599 11 6 0 -0.886585 -1.561871 0.255938 12 6 0 -1.438703 0.801552 1.026238 13 6 0 -3.038260 -0.457415 -0.476343 14 6 0 -0.805191 -2.513042 -0.941179 15 6 0 0.478583 -1.382893 0.865908 16 6 0 -3.968997 -0.908064 0.461428 17 6 0 -3.519363 -0.241667 -1.770112 18 6 0 2.652345 -0.968153 1.054880 19 6 0 -5.304111 -1.135612 0.170105 20 6 0 -4.850928 -0.455913 -2.113848 21 6 0 -3.122967 2.659230 1.391454 22 6 0 2.404350 -1.315405 2.360722 23 6 0 -5.722297 -0.899864 -1.131297 24 6 0 3.949166 -0.565485 0.491104 25 6 0 -2.666645 3.762964 -0.324939 26 6 0 5.113459 -0.519694 1.274024 27 6 0 4.034986 -0.215414 -0.865040 28 6 0 6.325595 -0.136989 0.724151 29 6 0 5.242170 0.168907 -1.426832 30 6 0 6.397474 0.210531 -0.633514 31 6 0 7.645519 0.605702 -1.205355 32 1 0 -1.526742 -2.011917 1.020661 33 1 0 -0.380799 1.026755 1.183423 34 1 0 -1.859967 0.400831 1.948008 35 1 0 -0.152249 -2.099659 -1.711244 36 1 0 -1.796757 -2.677394 -1.370567 37 1 0 -0.403614 -3.479053 -0.624236 38 1 0 -1.072803 1.246462 -1.314445 39 1 0 -2.815686 0.097141 -2.521983 40 1 0 -5.988984 -1.484021 0.933916 41 1 0 -5.210746 -0.284930 -3.122159 42 1 0 -3.536299 2.282151 2.316571 43 1 0 3.087458 -1.360508 3.196793 44 1 0 -2.681037 4.529537 -1.087690 45 1 0 5.079876 -0.785951 2.325172 46 1 0 3.137075 -0.249143 -1.471459 47 1 0 7.218674 -0.105760 1.339021 48 1 0 5.296497 0.437593 -2.476495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753222 4.678896 0.000000 4 O 4.610601 4.273448 6.297596 0.000000 5 N 5.075402 3.634326 6.201240 2.932806 0.000000 6 N 2.562361 5.336965 8.722237 3.130783 4.812578 7 N 5.930082 4.755994 6.548417 2.772397 1.351449 8 N 7.155941 5.002667 6.401409 4.786119 2.189792 9 N 9.352613 12.863482 15.806014 9.565727 11.113490 10 C 3.861221 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392979 3.841130 12 C 3.672109 2.970091 6.386068 2.407791 1.449849 13 C 5.017565 2.372172 4.139056 2.420126 2.919243 14 C 3.916355 4.081275 6.380549 2.822985 5.029282 15 C 1.749924 4.146207 7.840103 3.023648 4.307096 16 C 5.229516 1.352089 3.591953 3.738443 3.484896 17 C 6.259355 3.616193 3.612967 2.746995 3.659819 18 C 2.537978 6.260733 9.980203 4.400952 5.660589 19 C 6.536793 2.333944 2.345295 4.868713 4.524347 20 C 7.405309 4.111162 2.355570 4.136345 4.661053 21 C 5.958773 3.844343 6.111220 4.205503 1.342007 22 C 1.711966 6.009110 10.154424 5.140237 5.872865 23 C 7.497865 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641952 11.141430 5.201264 6.619969 25 C 7.072220 5.396384 6.623933 4.017219 2.090271 26 C 4.702262 8.717127 12.437612 6.550919 7.703150 27 C 4.977247 8.088749 11.096372 4.950356 6.757558 28 C 6.077373 9.996820 13.545231 7.479421 8.732934 29 C 6.294724 9.451924 12.319160 6.119389 7.907797 30 C 6.767011 10.332610 13.496809 7.298356 8.829272 31 C 8.191564 11.724190 14.757902 8.525148 10.069795 32 H 2.767125 2.330292 6.076765 3.305078 4.107620 33 H 3.270260 3.895955 7.443228 2.597011 2.072897 34 H 3.416078 2.314084 6.347149 3.356093 2.059650 35 H 4.385228 4.943754 6.933965 2.538190 5.198795 36 H 4.784493 3.887805 5.443673 3.110907 5.176054 37 H 3.821736 4.585050 7.064807 3.852008 5.940642 38 H 5.207858 4.606869 6.389996 0.977358 2.436843 39 H 6.469662 4.494334 4.497723 2.325242 3.851210 40 H 6.938364 2.570340 2.609920 5.841463 5.229211 41 H 8.360996 5.195092 2.599159 4.755766 5.453666 42 H 5.866374 3.475893 6.139632 4.881687 2.131596 43 H 2.446067 6.819545 11.113697 6.185804 6.699391 44 H 8.005351 6.397226 7.120128 4.610693 3.131567 45 H 4.432917 8.676877 12.666681 7.031663 7.907743 46 H 4.909960 7.485552 10.183949 4.052610 6.152611 47 H 6.775319 10.844866 14.532403 8.508125 9.612552 48 H 7.118627 9.940259 12.447204 6.291027 8.248453 6 7 8 9 10 6 N 0.000000 7 N 5.089771 0.000000 8 N 6.962312 2.254271 0.000000 9 N 7.613656 10.720119 12.707105 0.000000 10 C 3.236117 2.974500 4.501569 10.399942 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588698 2.428991 3.609082 10.455332 1.547260 13 C 4.676353 3.424755 4.416830 11.842295 1.535094 14 C 3.025951 5.383634 7.030081 10.099345 2.553951 15 C 1.299056 4.887192 6.495511 8.873633 2.558866 16 C 5.525424 4.317841 4.703351 12.940528 2.577666 17 C 5.504852 3.703322 4.731738 12.237685 2.548778 18 C 1.377625 5.989781 7.754703 6.865810 4.444791 19 C 6.855859 5.240328 5.256023 14.237163 3.867889 20 C 6.839912 4.732894 5.278785 13.590715 3.844864 21 C 6.058809 2.198944 1.324499 12.298837 3.606747 22 C 2.315191 6.470872 7.940547 7.774517 4.816367 23 C 7.399911 5.388167 5.502551 14.509889 4.332982 24 C 2.454883 6.711306 8.606250 5.395748 5.557900 25 C 6.398732 1.323689 1.353553 11.755351 4.127486 26 C 3.746161 7.843374 9.620043 4.833161 6.829807 27 C 2.830905 6.581760 8.659832 4.833696 5.643396 28 C 4.880749 8.714219 10.557461 3.511202 7.934429 29 C 4.216564 7.593151 9.686693 3.511404 6.934841 30 C 5.074062 8.606719 10.592806 2.591969 7.985355 31 C 6.468612 9.742964 11.734423 1.163411 9.304344 32 H 3.329294 4.966595 6.102443 10.940508 2.143367 33 H 2.969610 2.734579 4.159821 9.483076 2.160987 34 H 4.073814 3.303558 3.919815 11.139353 2.194416 35 H 2.799434 5.293516 7.178720 9.319626 2.834081 36 H 4.064419 5.510557 6.986971 11.066621 2.768379 37 H 3.256806 6.387291 7.988639 10.134004 3.502403 38 H 3.793486 1.917584 4.052117 9.746487 1.934177 39 H 5.279787 3.545460 4.959675 11.539044 2.710647 40 H 7.586654 6.078350 5.814869 15.074839 4.730523 41 H 7.581826 5.306065 5.861901 14.000972 4.714302 42 H 6.412375 3.228129 2.153226 12.904757 4.016949 43 H 3.359316 7.332639 8.684123 7.746325 5.836284 44 H 7.099972 2.103223 2.150471 11.915438 4.961059 45 H 4.111233 8.212578 9.824479 5.633537 7.107027 46 H 2.449647 5.895706 8.055568 5.652301 4.884085 47 H 5.847289 9.635879 11.396610 3.494430 8.904202 48 H 4.844801 7.772565 9.929866 3.495001 7.274334 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070550 0.000000 15 C 1.505915 2.910926 3.876382 2.488147 0.000000 16 C 3.157682 3.105509 1.395984 3.814831 4.491107 17 C 3.574820 3.638272 1.397084 3.634970 4.922862 18 C 3.676253 4.457505 5.915107 4.280827 2.221027 19 C 4.438874 4.407601 2.451923 4.834517 5.829653 20 C 4.749215 4.804647 2.442783 4.687742 6.175915 21 C 4.910039 2.533988 3.634461 6.129082 5.439312 22 C 3.914219 4.586002 6.197346 4.757944 2.438770 23 C 5.074129 5.089101 2.797995 5.178457 6.532462 24 C 4.942932 5.584290 7.054910 5.333696 3.585189 25 C 5.644457 3.479006 4.239413 6.575181 6.147392 26 C 6.174396 6.688641 8.337757 6.626535 4.732203 27 C 5.224117 5.879832 7.088051 5.358376 4.123977 28 C 7.366481 7.826649 9.445932 7.698509 5.979959 29 C 6.587029 7.145058 8.358303 6.633195 5.509673 30 C 7.549176 8.031797 9.460652 7.706548 6.310352 31 C 8.923595 9.356359 10.761265 9.011706 7.720726 32 H 1.094141 2.814851 2.634803 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150205 2.577936 34 H 2.768170 1.089816 2.828858 4.236815 3.133915 35 H 2.167550 4.191157 3.542740 1.090972 2.748348 36 H 2.172171 4.239804 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222966 2.410524 2.732880 3.787454 3.751566 39 H 3.767041 3.870679 2.131130 3.654325 4.951820 40 H 5.147833 5.092879 3.427757 5.607725 6.468715 41 H 5.633869 5.711212 3.427796 5.397228 7.034108 42 H 5.103302 2.873507 3.943809 6.408257 5.626389 43 H 4.947948 5.465524 7.199439 5.796883 3.498536 44 H 6.490812 4.462057 5.036967 7.289593 6.982590 45 H 6.362581 6.833686 8.594217 6.948805 4.863916 46 H 4.571323 5.317913 6.258466 4.576887 3.717022 47 H 8.305935 8.710410 10.422280 8.681977 6.876317 48 H 7.049436 7.600298 8.617994 6.949390 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648156 6.826298 0.000000 19 C 1.385344 2.783685 8.007251 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782366 4.309040 6.828281 4.544217 4.997710 22 C 6.662792 7.301170 1.373794 8.015704 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925626 7.810050 1.470282 9.276380 9.178204 25 C 4.912535 4.341972 7.251140 5.585458 5.076436 26 C 9.127002 9.158039 2.511219 10.493987 10.524768 27 C 8.142667 7.608419 2.482822 9.441241 8.976459 28 C 10.326771 10.156549 3.780605 11.685644 11.535623 29 C 9.464195 8.777862 3.762844 10.745977 10.135729 30 C 10.483982 9.991997 4.273870 11.806143 11.364950 31 C 11.830750 11.211226 5.702409 13.138379 12.574322 32 H 2.737854 3.859111 4.307596 3.969871 4.826646 33 H 4.140044 4.492532 3.632650 5.471896 5.749117 34 H 2.893291 4.121991 4.799245 4.169380 5.116496 35 H 4.550601 3.846174 4.098475 5.568712 4.994154 36 H 3.347442 3.009946 5.347785 4.129443 3.849079 37 H 4.527760 4.636981 4.296852 5.489770 5.580047 38 H 4.022891 2.899624 4.939124 5.077611 4.220350 39 H 3.352806 1.084095 6.620285 3.867722 2.148173 40 H 2.152978 3.867071 8.657558 1.083442 3.411898 41 H 3.843479 2.165798 8.929874 3.401673 1.084156 42 H 3.715677 4.803220 7.103215 4.406084 5.371579 43 H 7.581589 8.340985 2.220599 8.923556 9.593705 44 H 5.798802 4.892124 7.953626 6.368397 5.533184 45 H 9.239619 9.540152 2.745860 10.611021 10.882770 46 H 7.393679 6.663138 2.671016 8.644894 8.016458 47 H 11.250683 11.179921 4.655730 12.619316 12.558670 48 H 9.812827 8.870161 4.630147 11.038675 10.193139 21 22 23 24 25 21 C 0.000000 22 C 6.876659 0.000000 23 C 5.078182 8.854900 0.000000 24 C 7.824607 2.538564 9.812298 0.000000 25 C 2.091044 7.662741 5.632867 7.947978 0.000000 26 C 8.829386 3.025449 11.106021 1.403794 9.023739 27 C 8.036892 3.778160 9.784883 1.403225 7.812238 28 C 9.876206 4.409443 12.213777 2.425971 9.857515 29 C 9.171693 4.960037 11.020397 2.426864 8.756756 30 C 10.036704 5.219097 12.180707 2.803780 9.740291 31 C 11.265908 6.624003 13.452536 4.232337 10.820544 32 H 4.950256 4.211220 4.844612 5.688424 6.038151 33 H 3.198083 3.824762 6.131997 4.665097 3.871316 34 H 2.646750 4.615214 5.107986 6.066495 4.137748 35 H 6.410844 4.871567 5.727240 4.901595 6.527969 36 H 6.153628 5.781594 4.315869 6.398563 6.582420 37 H 7.009736 4.634222 5.932766 5.355329 7.593267 38 H 3.677088 5.671032 5.124261 5.635897 3.138827 39 H 4.687612 7.285937 3.372894 7.435119 4.276386 40 H 5.058648 8.515413 2.162745 9.990326 6.336679 41 H 5.779238 9.439997 2.145544 9.850805 5.539164 42 H 1.081145 6.945191 5.176061 8.214229 3.150664 43 H 7.614914 1.080595 9.826308 2.948789 8.471261 44 H 3.136799 8.480333 6.223308 8.509490 1.081494 45 H 8.945822 2.727641 11.342270 2.165852 9.366126 46 H 7.472819 4.044677 8.889748 2.147374 7.148054 47 H 10.705020 5.068021 13.198553 3.408812 10.745014 48 H 9.528067 5.902218 11.180884 3.410001 8.893757 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141344 8.078519 7.520930 8.394568 33 H 5.708466 5.023778 6.822093 6.258364 7.064876 34 H 7.066137 6.560752 8.294003 7.866618 8.653658 35 H 6.255861 4.668980 7.193447 5.858928 7.028325 36 H 7.707179 6.350286 8.764365 7.592831 8.719449 37 H 6.542117 5.514571 7.633465 6.769538 7.737436 38 H 6.934646 5.331843 7.797827 6.407233 7.572441 39 H 8.812576 7.055130 9.703361 8.132254 9.405398 40 H 11.149432 10.262825 12.389808 11.595004 12.599710 41 H 11.223669 9.517509 12.161544 10.599224 11.882324 42 H 9.151806 8.583988 10.278375 9.774476 10.567614 43 H 2.916966 4.325221 4.253997 5.325393 5.300531 44 H 9.582619 8.226123 10.304302 9.050266 10.063769 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384828 3.251646 0.000000 34 H 10.016982 2.606216 1.778850 0.000000 35 H 8.269225 3.059450 4.266825 4.749618 0.000000 36 H 9.998130 2.496746 4.716834 4.526854 1.776020 37 H 9.044969 2.473781 4.854942 4.877592 1.774120 38 H 8.742518 4.034330 2.601247 3.460970 3.493049 39 H 10.555992 4.319703 4.530220 4.581097 3.546424 40 H 13.958621 4.494196 6.149633 4.650788 6.437651 41 H 13.028850 5.806662 6.602041 6.115928 5.556286 42 H 11.842614 4.914949 3.580115 2.546624 6.846557 43 H 6.634818 5.143027 4.667064 5.398036 5.927130 44 H 11.047537 6.969086 4.766396 5.189974 7.122487 45 H 4.580813 6.844862 5.865873 7.050682 6.737478 46 H 4.596481 5.573977 4.588219 6.089798 3.781740 47 H 2.676233 8.956400 7.684972 9.113135 8.222546 48 H 2.676185 8.049024 6.780398 8.413830 6.059050 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990477 4.822312 0.000000 39 H 3.172069 4.712611 2.411790 0.000000 40 H 4.930471 6.132239 6.056360 4.951074 0.000000 41 H 4.521867 6.288923 4.768182 2.498500 4.300607 42 H 6.420131 7.187040 4.508408 5.357720 4.702281 43 H 6.815462 5.592502 6.667483 8.347230 9.355087 44 H 7.266486 8.339002 3.662842 4.660629 7.154878 45 H 8.032691 6.783839 7.431889 9.306700 11.177770 46 H 5.499935 4.866887 4.470409 6.054658 9.518177 47 H 9.758748 8.563455 8.810107 10.753461 13.285554 48 H 7.825629 7.159765 6.524769 8.119451 11.945107 41 42 43 44 45 41 H 0.000000 42 H 6.242873 0.000000 43 H 10.485524 7.610382 0.000000 44 H 5.806684 4.167878 9.291122 0.000000 45 H 11.654241 9.146136 2.249348 10.006688 0.000000 46 H 8.509536 8.080256 4.798976 7.538798 4.298494 47 H 13.206995 11.060162 4.700283 11.197285 2.451451 48 H 10.551828 10.217346 6.348166 9.072697 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741426 0.0622863 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2520561368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1636 1437. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3108 383. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000391 -0.000003127 -0.000002126 2 9 0.000000308 -0.000002290 -0.000000834 3 9 -0.000000139 0.000001433 -0.000000215 4 8 -0.000000135 0.000001453 0.000000556 5 7 0.000000118 -0.000001132 0.000002967 6 7 0.000000158 -0.000000198 -0.000001346 7 7 -0.000000167 0.000000428 0.000003610 8 7 0.000000039 -0.000001118 0.000005139 9 7 -0.000000236 0.000002432 -0.000000026 10 6 0.000000031 0.000000058 0.000000080 11 6 0.000000091 -0.000000373 -0.000001669 12 6 0.000000114 -0.000001381 0.000001335 13 6 -0.000000025 0.000000451 -0.000000031 14 6 -0.000000017 0.000001068 -0.000002871 15 6 0.000000210 -0.000001103 -0.000001574 16 6 0.000000047 -0.000000836 -0.000000223 17 6 -0.000000309 0.000001997 0.000000237 18 6 0.000000108 -0.000001199 -0.000001516 19 6 0.000000116 -0.000000462 -0.000000473 20 6 -0.000000317 0.000002344 0.000000285 21 6 -0.000000049 -0.000001718 0.000003839 22 6 0.000000436 -0.000002843 -0.000001856 23 6 -0.000000132 0.000001145 -0.000000267 24 6 0.000000106 -0.000000454 -0.000001136 25 6 -0.000000323 0.000000266 0.000005284 26 6 0.000000241 -0.000001368 -0.000001251 27 6 -0.000000102 0.000001232 -0.000000797 28 6 0.000000122 -0.000000644 -0.000000961 29 6 -0.000000205 0.000001963 -0.000000425 30 6 -0.000000063 0.000001060 -0.000000598 31 6 -0.000000345 0.000001752 -0.000000185 32 1 0.000000211 -0.000001332 -0.000002133 33 1 0.000000136 -0.000001491 0.000001428 34 1 0.000000246 -0.000002513 0.000000902 35 1 -0.000000153 0.000002080 -0.000002444 36 1 -0.000000091 0.000001583 -0.000002913 37 1 0.000000053 0.000000736 -0.000004092 38 1 -0.000000271 0.000001572 0.000001810 39 1 -0.000000362 0.000002941 0.000000648 40 1 0.000000189 -0.000001438 -0.000000832 41 1 -0.000000434 0.000003578 0.000000534 42 1 0.000000238 -0.000003049 0.000003472 43 1 0.000000517 -0.000003826 -0.000002006 44 1 -0.000000344 0.000001144 0.000006089 45 1 0.000000390 -0.000002653 -0.000001604 46 1 -0.000000201 0.000001927 -0.000000633 47 1 0.000000194 -0.000001356 -0.000001063 48 1 -0.000000391 0.000003262 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006089 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000029 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 77 DE= 6.46D-11 DEPred=-1.36D-12 R=-4.73D+01 Trust test=-4.73D+01 RLast= 4.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00049 0.00201 0.00329 0.00367 0.00510 Eigenvalues --- 0.00527 0.00985 0.01257 0.01371 0.01484 Eigenvalues --- 0.01779 0.01823 0.01833 0.01960 0.02061 Eigenvalues --- 0.02112 0.02130 0.02149 0.02162 0.02170 Eigenvalues --- 0.02178 0.02190 0.02198 0.02221 0.02231 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02339 Eigenvalues --- 0.02454 0.02504 0.02918 0.03776 0.04069 Eigenvalues --- 0.04751 0.04901 0.05163 0.05539 0.05592 Eigenvalues --- 0.05654 0.05770 0.05955 0.06121 0.06633 Eigenvalues --- 0.06812 0.07940 0.08911 0.09275 0.12389 Eigenvalues --- 0.13596 0.14849 0.14974 0.15908 0.15913 Eigenvalues --- 0.15984 0.15999 0.16006 0.16007 0.16009 Eigenvalues --- 0.16057 0.16110 0.16256 0.16428 0.17189 Eigenvalues --- 0.17813 0.18436 0.19690 0.20664 0.21766 Eigenvalues --- 0.22431 0.22542 0.22957 0.23450 0.23906 Eigenvalues --- 0.23971 0.24264 0.24596 0.24725 0.24971 Eigenvalues --- 0.25076 0.25764 0.25896 0.26261 0.26946 Eigenvalues --- 0.27479 0.28572 0.29286 0.30354 0.31690 Eigenvalues --- 0.32084 0.32856 0.33612 0.34361 0.34437 Eigenvalues --- 0.34509 0.34549 0.34617 0.34831 0.35179 Eigenvalues --- 0.35381 0.35397 0.35462 0.35480 0.35522 Eigenvalues --- 0.35580 0.35618 0.35867 0.35974 0.36362 Eigenvalues --- 0.38272 0.40811 0.41166 0.41749 0.42186 Eigenvalues --- 0.42840 0.43292 0.44613 0.45378 0.45614 Eigenvalues --- 0.46353 0.47026 0.47099 0.47535 0.47623 Eigenvalues --- 0.47711 0.48481 0.49887 0.51476 0.51965 Eigenvalues --- 0.53254 0.54510 0.55405 0.56585 0.61059 Eigenvalues --- 0.62778 0.65343 1.25386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.12745513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.93033695D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 -0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 -0.00000 -0.00000 1.85445 A18 1.92018 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 -0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87694 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 0.00000 0.00000 0.00000 0.00000 1.90527 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89932 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 -0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 -0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 -0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12542 A64 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09830 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 -0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 0.00000 0.00000 -0.00001 -0.00001 3.14046 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72555 0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 -0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11946 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00001 0.00001 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00001 0.00001 -0.92453 D31 1.24659 0.00000 0.00000 0.00001 0.00001 1.24661 D32 -2.98885 0.00000 0.00000 0.00001 0.00001 -2.98884 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82351 0.00000 0.00000 0.00001 0.00001 -0.82350 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22424 D36 1.17167 0.00000 0.00000 0.00001 0.00001 1.17168 D37 -2.94039 0.00000 0.00000 0.00001 0.00001 -2.94038 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89264 D39 1.15748 0.00000 0.00000 -0.00000 -0.00000 1.15747 D40 -0.92716 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09942 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15724 D54 1.12785 0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 -0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 -0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92718 0.00000 0.00000 0.00004 0.00004 1.92722 D64 -1.24575 0.00000 0.00000 0.00003 0.00003 -1.24572 D65 -2.17267 0.00000 0.00000 0.00004 0.00004 -2.17263 D66 0.93759 0.00000 0.00000 0.00003 0.00003 0.93762 D67 -0.11052 0.00000 0.00000 0.00004 0.00004 -0.11049 D68 2.99973 0.00000 0.00000 0.00003 0.00003 2.99977 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00001 0.00001 3.13868 D87 -3.14054 -0.00000 0.00000 -0.00001 -0.00001 -3.14055 D88 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12051 0.00000 0.00000 0.00008 0.00008 -3.12044 D90 0.02140 0.00000 0.00000 0.00008 0.00008 0.02148 D91 0.01996 0.00000 0.00000 0.00009 0.00009 0.02005 D92 -3.12131 0.00000 0.00000 0.00009 0.00009 -3.12122 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00001 0.00001 -3.14101 D102 0.00199 0.00000 0.00000 0.00001 0.00001 0.00200 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00027 D104 -3.13992 -0.00000 0.00000 0.00001 0.00001 -3.13991 D105 3.14126 -0.00000 0.00000 -0.00001 -0.00001 3.14125 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D107 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 0.00000 0.00000 -0.00001 -0.00001 3.13987 D112 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D121 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000484 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-1.286057D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713832 2.562430 2 9 0 -3.569242 -1.143921 1.731371 3 9 0 -7.010184 -1.112382 -1.438959 4 8 0 -0.873665 0.291227 -1.258039 5 7 0 -2.131433 2.040660 0.731648 6 7 0 1.550463 -1.017455 0.229484 7 7 0 -1.824162 2.743485 -0.381022 8 7 0 -3.485683 3.761345 0.752578 9 7 0 8.661897 0.927657 -1.670982 10 6 0 -1.561452 -0.209456 -0.138611 11 6 0 -0.886593 -1.561889 0.255945 12 6 0 -1.438678 0.801552 1.026208 13 6 0 -3.038261 -0.457423 -0.476339 14 6 0 -0.805205 -2.513077 -0.941159 15 6 0 0.478577 -1.382916 0.865915 16 6 0 -3.968996 -0.908043 0.461448 17 6 0 -3.519371 -0.241698 -1.770109 18 6 0 2.652339 -0.968178 1.054887 19 6 0 -5.304115 -1.135582 0.170139 20 6 0 -4.850940 -0.455936 -2.113831 21 6 0 -3.122914 2.659259 1.391407 22 6 0 2.404348 -1.315456 2.360723 23 6 0 -5.722307 -0.899858 -1.131264 24 6 0 3.949155 -0.565489 0.491115 25 6 0 -2.666598 3.762955 -0.325012 26 6 0 5.113470 -0.519801 1.274008 27 6 0 4.034946 -0.215290 -0.864998 28 6 0 6.325599 -0.137066 0.724141 29 6 0 5.242122 0.169061 -1.426784 30 6 0 6.397449 0.210586 -0.633492 31 6 0 7.645486 0.605789 -1.205327 32 1 0 -1.526755 -2.011919 1.020673 33 1 0 -0.380770 1.026745 1.183381 34 1 0 -1.859939 0.400852 1.947987 35 1 0 -0.152257 -2.099711 -1.711228 36 1 0 -1.796772 -2.677424 -1.370548 37 1 0 -0.403641 -3.479089 -0.624202 38 1 0 -1.072794 1.246418 -1.314487 39 1 0 -2.815696 0.097086 -2.521993 40 1 0 -5.988985 -1.483968 0.933963 41 1 0 -5.210764 -0.284971 -3.122143 42 1 0 -3.536241 2.282204 2.316537 43 1 0 3.087457 -1.360567 3.196793 44 1 0 -2.680988 4.529512 -1.087777 45 1 0 5.079911 -0.786167 2.325130 46 1 0 3.137017 -0.248942 -1.471395 47 1 0 7.218696 -0.105918 1.338989 48 1 0 5.296427 0.437849 -2.476422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753216 4.678896 0.000000 4 O 4.610625 4.273448 6.297597 0.000000 5 N 5.075440 3.634322 6.201244 2.932807 0.000000 6 N 2.562361 5.336950 8.722235 3.130777 4.812545 7 N 5.930123 4.755989 6.548417 2.772396 1.351449 8 N 7.155980 5.002664 6.401418 4.786120 2.189792 9 N 9.352613 12.863445 15.806003 9.565694 11.113387 10 C 3.861239 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369704 2.392980 3.841129 12 C 3.672143 2.970088 6.386069 2.407791 1.449849 13 C 5.017573 2.372172 4.139056 2.420126 2.919245 14 C 3.916337 4.081287 6.380558 2.822980 5.029282 15 C 1.749923 4.146199 7.840100 3.023656 4.307093 16 C 5.229516 1.352089 3.591953 3.738444 3.484895 17 C 6.259363 3.616193 3.612967 2.746996 3.659825 18 C 2.537978 6.260717 9.980201 4.400958 5.660570 19 C 6.536789 2.333944 2.345295 4.868713 4.524347 20 C 7.405312 4.111162 2.355570 4.136345 4.661059 21 C 5.958809 3.844341 6.111229 4.205504 1.342007 22 C 1.711966 6.009101 10.154420 5.140257 5.872879 23 C 7.497863 3.590256 1.341071 4.994406 5.001147 24 C 3.979086 7.641931 11.141427 5.201259 6.619925 25 C 7.072261 5.396379 6.623936 4.017219 2.090271 26 C 4.702264 8.717121 12.437618 6.550940 7.703163 27 C 4.977245 8.088706 11.096356 4.950303 6.757427 28 C 6.077375 9.996807 13.545233 7.479429 8.732922 29 C 6.294723 9.451879 12.319142 6.119334 7.907656 30 C 6.767011 10.332579 13.496801 7.298332 8.829190 31 C 8.191564 11.724155 14.757892 8.525119 10.069700 32 H 2.767122 2.330293 6.076755 3.305077 4.107623 33 H 3.270305 3.895951 7.443229 2.597011 2.072898 34 H 3.416106 2.314079 6.347149 3.356094 2.059650 35 H 4.385212 4.943765 6.933983 2.538187 5.198794 36 H 4.784479 3.887825 5.443684 3.110896 5.176055 37 H 3.821705 4.585059 7.064810 3.852006 5.940641 38 H 5.207891 4.606867 6.389995 0.977358 2.436844 39 H 6.469674 4.494334 4.497723 2.325243 3.851217 40 H 6.938357 2.570340 2.609920 5.841464 5.229211 41 H 8.360999 5.195092 2.599159 4.755767 5.453673 42 H 5.866404 3.475894 6.139645 4.881690 2.131596 43 H 2.446068 6.819534 11.113692 6.185826 6.699410 44 H 8.005393 6.397221 7.120130 4.610691 3.131567 45 H 4.432921 8.676888 12.666696 7.031710 7.907819 46 H 4.909955 7.485494 10.183923 4.052514 6.152418 47 H 6.775322 10.844862 14.532412 8.508148 9.612573 48 H 7.118626 9.940202 12.447178 6.290945 8.248261 6 7 8 9 10 6 N 0.000000 7 N 5.089743 0.000000 8 N 6.962278 2.254271 0.000000 9 N 7.613654 10.720013 12.706972 0.000000 10 C 3.236104 2.974498 4.501571 10.399906 0.000000 11 C 2.497268 4.452079 5.944639 10.054081 1.562109 12 C 3.588666 2.428991 3.609082 10.455255 1.547260 13 C 4.676346 3.424753 4.416835 11.842268 1.535094 14 C 3.025964 5.383630 7.030083 10.099372 2.553951 15 C 1.299056 4.887192 6.495508 8.873631 2.558867 16 C 5.525414 4.317838 4.703353 12.940499 2.577667 17 C 5.504851 3.703325 4.731748 12.237667 2.548779 18 C 1.377625 5.989770 7.754681 6.865810 4.444786 19 C 6.855852 5.240326 5.256027 14.237140 3.867889 20 C 6.839912 4.732896 5.278796 13.590703 3.844865 21 C 6.058774 2.198944 1.324499 12.298717 3.606750 22 C 2.315191 6.470895 7.940561 7.774518 4.816376 23 C 7.399908 5.388167 5.502559 14.509874 4.332982 24 C 2.454882 6.711268 8.606199 5.395748 5.557886 25 C 6.398702 1.323689 1.353553 11.755226 4.127486 26 C 3.746160 7.843399 9.620059 4.833160 6.829816 27 C 2.830903 6.581621 8.659679 4.833696 5.643345 28 C 4.880747 8.714216 10.557446 3.511202 7.934428 29 C 4.216562 7.593001 9.686522 3.511404 6.934788 30 C 5.074060 8.606638 10.592704 2.591969 7.985326 31 C 6.468609 9.742867 11.734302 1.163411 9.304311 32 H 3.329296 4.966595 6.102446 10.940509 2.143366 33 H 2.969568 2.734581 4.159821 9.482987 2.160987 34 H 4.073781 3.303558 3.919816 11.139278 2.194416 35 H 2.799445 5.293512 7.178722 9.319650 2.834082 36 H 4.064429 5.510550 6.986975 11.066645 2.768377 37 H 3.256830 6.387288 7.988641 10.134059 3.502403 38 H 3.793473 1.917582 4.052117 9.746430 1.934177 39 H 5.279789 3.545465 4.959686 11.539030 2.710647 40 H 7.586646 6.078347 5.814871 15.074814 4.730523 41 H 7.581828 5.306068 5.861915 14.000967 4.714303 42 H 6.412339 3.228129 2.153226 12.904638 4.016952 43 H 3.359316 7.332668 8.684143 7.746327 5.836294 44 H 7.099944 2.103223 2.150471 11.915306 4.961058 45 H 4.111232 8.212669 9.824570 5.633536 7.107061 46 H 2.449644 5.895493 8.055347 5.652302 4.884003 47 H 5.847287 9.635913 11.396637 3.494429 8.904213 48 H 4.844799 7.772352 9.929629 3.495001 7.274260 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.527006 2.530085 0.000000 14 C 1.531157 3.906224 3.070555 0.000000 15 C 1.505916 2.910921 3.876381 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814841 4.491102 17 C 3.574817 3.638275 1.397084 3.634971 4.922864 18 C 3.676253 4.457487 5.915103 4.280832 2.221027 19 C 4.438873 4.407601 2.451923 4.834528 5.829648 20 C 4.749213 4.804650 2.442783 4.687746 6.175915 21 C 4.910040 2.533988 3.634467 6.129086 5.439307 22 C 3.914219 4.586012 6.197349 4.757936 2.438770 23 C 5.074127 5.089102 2.797995 5.178466 6.532460 24 C 4.942931 5.584252 7.054901 5.333709 3.585188 25 C 5.644456 3.479007 4.239413 6.575180 6.147391 26 C 6.174395 6.688649 8.337765 6.626525 4.732203 27 C 5.224116 5.879727 7.088014 5.358422 4.123975 28 C 7.366480 7.826637 9.445933 7.698507 5.979959 29 C 6.587027 7.144950 8.358264 6.633240 5.509671 30 C 7.549174 8.031733 9.460632 7.706570 6.310350 31 C 8.923593 9.356287 10.761240 9.011731 7.720724 32 H 1.094141 2.814855 2.634796 2.149553 2.107356 33 H 2.795893 1.092971 3.466942 4.150199 2.577931 34 H 2.768169 1.089816 2.828858 4.236816 3.133906 35 H 2.167550 4.191153 3.542751 1.090972 2.748347 36 H 2.172171 4.239805 2.696165 1.092973 3.443070 37 H 2.164153 4.703089 4.011677 1.093112 2.718951 38 H 3.222967 2.410525 2.732879 3.787450 3.751573 39 H 3.767038 3.870682 2.131130 3.654321 4.951824 40 H 5.147833 5.092878 3.427757 5.607738 6.468709 41 H 5.633867 5.711215 3.427796 5.397230 7.034109 42 H 5.103305 2.873507 3.943817 6.408264 5.626381 43 H 4.947948 5.465538 7.199444 5.796874 3.498536 44 H 6.490810 4.462057 5.036966 7.289590 6.982591 45 H 6.362581 6.833744 8.594243 6.948773 4.863918 46 H 4.571321 5.317758 6.258408 4.576962 3.717018 47 H 8.305934 8.710423 10.422290 8.681963 6.876317 48 H 7.049434 7.600154 8.617939 6.949454 6.139877 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648147 6.826300 0.000000 19 C 1.385344 2.783685 8.007244 0.000000 20 C 2.759401 1.391805 8.161027 2.425656 0.000000 21 C 3.782370 4.309050 6.828257 4.544222 4.997721 22 C 6.662788 7.301177 1.373794 8.015698 8.567358 23 C 2.368734 2.386257 8.655554 1.387120 1.386284 24 C 7.925612 7.810048 1.470282 9.276369 9.178204 25 C 4.912533 4.341978 7.251126 5.585458 5.076443 26 C 9.127003 9.158053 2.511220 10.493988 10.524781 27 C 8.142632 7.608392 2.482821 9.441213 8.976440 28 C 10.326766 10.156557 3.780606 11.685640 11.535631 29 C 9.464158 8.777834 3.762843 10.745947 10.135708 30 C 10.483959 9.991985 4.273869 11.806124 11.364942 31 C 11.830723 11.211210 5.702408 13.138357 12.574311 32 H 2.737848 3.859101 4.307597 3.969864 4.826635 33 H 4.140043 4.492534 3.632627 5.471895 5.749119 34 H 2.893290 4.121993 4.799221 4.169379 5.116497 35 H 4.550615 3.846185 4.098477 5.568728 4.994168 36 H 3.347458 3.009942 5.347789 4.129460 3.849080 37 H 4.527766 4.636979 4.296862 5.489776 5.580046 38 H 4.022889 2.899624 4.939127 5.077610 4.220350 39 H 3.352806 1.084095 6.620291 3.867722 2.148174 40 H 2.152979 3.867071 8.657548 1.083442 3.411898 41 H 3.843479 2.165798 8.929879 3.401673 1.084156 42 H 3.715684 4.803232 7.103186 4.406094 5.371593 43 H 7.581585 8.340993 2.220599 8.923549 9.593709 44 H 5.798800 4.892128 7.953614 6.368395 5.533189 45 H 9.239636 9.540182 2.745861 10.611035 10.882795 46 H 7.393627 6.663091 2.671014 8.644853 8.016423 47 H 11.250686 11.179938 4.655730 12.619319 12.558686 48 H 9.812776 8.870116 4.630147 11.038635 10.193105 21 22 23 24 25 21 C 0.000000 22 C 6.876668 0.000000 23 C 5.078191 8.854898 0.000000 24 C 7.824556 2.538565 9.812293 0.000000 25 C 2.091044 7.662762 5.632870 7.947935 0.000000 26 C 8.829396 3.025452 11.106027 1.403794 9.023764 27 C 8.036751 3.778160 9.784862 1.403225 7.812087 28 C 9.876187 4.409446 12.213780 2.425970 9.857509 29 C 9.171539 4.960037 11.020374 2.426864 8.756588 30 C 10.036609 5.219098 12.180695 2.803779 9.740196 31 C 11.265798 6.624003 13.452522 4.232337 10.820430 32 H 4.950259 4.211219 4.844602 5.688425 6.038152 33 H 3.198082 3.824778 6.131998 4.665050 3.871318 34 H 2.646751 4.615215 5.107986 6.066454 4.137748 35 H 6.410846 4.871557 5.727257 4.901605 6.527968 36 H 6.153636 5.781588 4.315880 6.398573 6.582417 37 H 7.009739 4.634209 5.932769 5.355355 7.593266 38 H 3.677088 5.671057 5.124261 5.635883 3.138826 39 H 4.687623 7.285949 3.372894 7.435121 4.276394 40 H 5.058651 8.515403 2.162745 9.990313 6.336677 41 H 5.779251 9.440003 2.145544 9.850809 5.539173 42 H 1.081145 6.945193 5.176073 8.214174 3.150664 43 H 7.614929 1.080595 9.826306 2.948790 8.471289 44 H 3.136798 8.480357 6.223309 8.509450 1.081494 45 H 8.945901 2.727645 11.342288 2.165853 9.366224 46 H 7.472617 4.044674 8.889714 2.147374 7.147829 47 H 10.705039 5.068024 13.198563 3.408811 10.745050 48 H 9.527858 5.902218 11.180850 3.410001 8.893518 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789009 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810520 6.141347 8.078519 7.520933 8.394569 33 H 5.708476 5.023650 6.822078 6.258235 7.064800 34 H 7.066137 6.560655 8.293985 7.866517 8.653594 35 H 6.255847 4.669027 7.193442 5.858973 7.028344 36 H 7.707170 6.350325 8.764362 7.592870 8.719467 37 H 6.542102 5.514655 7.633466 6.769622 7.737481 38 H 6.934673 5.331757 7.797836 6.407142 7.572399 39 H 8.812596 7.055105 9.703374 8.132226 9.405389 40 H 11.149429 10.262797 12.389800 11.594974 12.599689 41 H 11.223685 9.517495 12.161556 10.599209 11.882322 42 H 9.151808 8.583852 10.278350 9.774328 10.567519 43 H 2.916970 4.325221 4.254001 5.325393 5.300533 44 H 9.582649 8.225968 10.304300 9.050091 10.063673 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384743 3.251651 0.000000 34 H 10.016911 2.606221 1.778850 0.000000 35 H 8.269248 3.059450 4.266815 4.749616 0.000000 36 H 9.998151 2.496747 4.716830 4.526859 1.776020 37 H 9.045020 2.473780 4.854938 4.877592 1.774120 38 H 8.742466 4.034329 2.601249 3.460971 3.493047 39 H 10.555980 4.319694 4.530223 4.581099 3.546431 40 H 13.958598 4.494191 6.149632 4.650786 6.437668 41 H 13.028845 5.806651 6.602044 6.115930 5.556299 42 H 11.842504 4.914955 3.580114 2.546625 6.846562 43 H 6.634820 5.143026 4.667086 5.398041 5.927120 44 H 11.047420 6.969085 4.766397 5.189974 7.122484 45 H 4.580812 6.844860 5.865942 7.050728 6.737444 46 H 4.596482 5.573981 4.588032 6.089662 3.781824 47 H 2.676232 8.956399 7.684987 9.113140 8.222529 48 H 2.676185 8.049028 6.780230 8.413700 6.059116 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990467 4.822310 0.000000 39 H 3.172056 4.712605 2.411792 0.000000 40 H 4.930493 6.132247 6.056358 4.951074 0.000000 41 H 4.521864 6.288921 4.768183 2.498500 4.300606 42 H 6.420144 7.187045 4.508410 5.357732 4.702288 43 H 6.815454 5.592486 6.667512 8.347244 9.355076 44 H 7.266480 8.338999 3.662840 4.660635 7.154875 45 H 8.032662 6.783784 7.431957 9.306736 11.177779 46 H 5.499998 4.867017 4.470261 6.054609 9.518139 47 H 9.758735 8.563435 8.810139 10.753484 13.285553 48 H 7.825686 7.159881 6.524634 8.119405 11.945068 41 42 43 44 45 41 H 0.000000 42 H 6.242888 0.000000 43 H 10.485530 7.610388 0.000000 44 H 5.806691 4.167878 9.291154 0.000000 45 H 11.654268 9.146204 2.249356 10.006794 0.000000 46 H 8.509508 8.080068 4.798973 7.538566 4.298493 47 H 13.207015 11.060171 4.700288 11.197328 2.451452 48 H 10.551801 10.217148 6.348166 9.072441 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478873 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741417 0.0622868 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2532463215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2432. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1345 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2432. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2561 2047. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000537 -0.000003183 -0.000002069 2 9 0.000000288 -0.000002353 -0.000000642 3 9 -0.000000166 0.000001438 -0.000000246 4 8 -0.000000273 0.000001492 0.000000648 5 7 -0.000000189 -0.000000975 0.000003043 6 7 -0.000000050 -0.000000319 -0.000001358 7 7 -0.000000114 0.000000374 0.000003790 8 7 -0.000000083 -0.000001223 0.000005409 9 7 -0.000000320 0.000002392 0.000000004 10 6 -0.000000042 0.000000099 0.000000119 11 6 0.000000120 -0.000000393 -0.000001694 12 6 0.000000158 -0.000001384 0.000001258 13 6 -0.000000056 0.000000414 0.000000020 14 6 -0.000000032 0.000001147 -0.000002851 15 6 0.000000183 -0.000000983 -0.000001786 16 6 0.000000127 -0.000000682 -0.000000682 17 6 -0.000000205 0.000001995 0.000000407 18 6 0.000000299 -0.000001225 -0.000001401 19 6 -0.000000001 -0.000000478 -0.000000581 20 6 -0.000000263 0.000002368 0.000000255 21 6 0.000000155 -0.000001911 0.000003812 22 6 0.000000355 -0.000002770 -0.000001837 23 6 -0.000000113 0.000001067 -0.000000010 24 6 0.000000077 -0.000000463 -0.000001166 25 6 -0.000000163 0.000000287 0.000004957 26 6 0.000000172 -0.000001346 -0.000001294 27 6 -0.000000125 0.000001214 -0.000000693 28 6 0.000000077 -0.000000583 -0.000001058 29 6 -0.000000138 0.000001936 -0.000000404 30 6 -0.000000075 0.000001043 -0.000000575 31 6 -0.000000199 0.000001791 -0.000000254 32 1 0.000000279 -0.000001383 -0.000002123 33 1 0.000000128 -0.000001488 0.000001441 34 1 0.000000281 -0.000002476 0.000000843 35 1 -0.000000169 0.000002056 -0.000002433 36 1 -0.000000071 0.000001577 -0.000002911 37 1 0.000000072 0.000000710 -0.000004113 38 1 -0.000000232 0.000001525 0.000001803 39 1 -0.000000368 0.000002973 0.000000645 40 1 0.000000227 -0.000001439 -0.000000838 41 1 -0.000000452 0.000003587 0.000000513 42 1 0.000000253 -0.000003010 0.000003367 43 1 0.000000533 -0.000003802 -0.000001985 44 1 -0.000000371 0.000001247 0.000006051 45 1 0.000000361 -0.000002647 -0.000001549 46 1 -0.000000210 0.000001898 -0.000000667 47 1 0.000000182 -0.000001339 -0.000001056 48 1 -0.000000384 0.000003227 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006051 RMS 0.000001643 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 0.000000048 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 78 DE= -2.09D-11 DEPred=-1.29D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00033 0.00196 0.00333 0.00374 0.00513 Eigenvalues --- 0.00532 0.00987 0.01264 0.01373 0.01484 Eigenvalues --- 0.01780 0.01828 0.01843 0.01961 0.02061 Eigenvalues --- 0.02111 0.02130 0.02149 0.02162 0.02171 Eigenvalues --- 0.02178 0.02190 0.02198 0.02222 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02340 Eigenvalues --- 0.02455 0.02505 0.02923 0.03783 0.04225 Eigenvalues --- 0.04759 0.04914 0.05179 0.05544 0.05594 Eigenvalues --- 0.05656 0.05774 0.05960 0.06137 0.06643 Eigenvalues --- 0.06817 0.07946 0.08914 0.09278 0.12410 Eigenvalues --- 0.13608 0.14867 0.14979 0.15909 0.15914 Eigenvalues --- 0.15986 0.16000 0.16006 0.16007 0.16009 Eigenvalues --- 0.16057 0.16111 0.16259 0.16426 0.17186 Eigenvalues --- 0.17827 0.18462 0.19706 0.20664 0.21768 Eigenvalues --- 0.22434 0.22547 0.23005 0.23470 0.23912 Eigenvalues --- 0.23971 0.24266 0.24595 0.24742 0.24972 Eigenvalues --- 0.25078 0.25779 0.25901 0.26270 0.26970 Eigenvalues --- 0.27498 0.28581 0.29290 0.30374 0.31693 Eigenvalues --- 0.32078 0.32846 0.33621 0.34370 0.34438 Eigenvalues --- 0.34511 0.34550 0.34625 0.34832 0.35180 Eigenvalues --- 0.35381 0.35397 0.35463 0.35481 0.35523 Eigenvalues --- 0.35584 0.35621 0.35870 0.35976 0.36369 Eigenvalues --- 0.38249 0.40825 0.41217 0.41760 0.42195 Eigenvalues --- 0.42840 0.43293 0.44614 0.45384 0.45615 Eigenvalues --- 0.46353 0.47026 0.47101 0.47535 0.47624 Eigenvalues --- 0.47709 0.48485 0.49899 0.51480 0.51952 Eigenvalues --- 0.53257 0.54534 0.55419 0.56584 0.61063 Eigenvalues --- 0.62766 0.65364 1.25382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-5.25042236D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23719 0.76281 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 -0.00000 0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 0.00000 -0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 -0.00000 0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 -0.00000 0.00000 2.04373 R43 2.61718 0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04852 0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 0.00000 -0.00000 1.92571 A15 1.94263 0.00000 -0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 -0.00000 1.97257 A17 1.85445 -0.00000 0.00000 -0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 -0.00000 1.89190 A23 1.87694 -0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 -0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 0.00000 1.94532 A26 1.90527 0.00000 -0.00000 0.00000 -0.00000 1.90527 A27 2.14809 0.00000 0.00000 -0.00000 0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89932 -0.00000 -0.00000 0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 0.00000 0.00000 -0.00000 0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 0.00000 0.00000 2.12927 A63 2.12542 -0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 0.00000 0.00000 2.10215 A71 2.07100 0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09830 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 -0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14046 -0.00000 0.00001 0.00000 0.00001 3.14047 D5 -2.80481 0.00000 0.00000 -0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 -0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 -0.00000 0.00000 0.00000 3.11396 D9 -0.00127 -0.00000 -0.00000 0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 0.00000 -0.00000 2.12778 D14 -2.06823 0.00000 -0.00000 0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 0.00000 -0.00000 -0.01046 D16 -0.00372 0.00000 0.00000 -0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 -0.00000 0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 -0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 -0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00001 0.00000 -0.00000 -0.92453 D31 1.24661 -0.00000 -0.00001 0.00000 -0.00000 1.24660 D32 -2.98884 -0.00000 -0.00001 0.00000 -0.00001 -2.98885 D33 -2.99463 -0.00000 -0.00001 0.00000 -0.00000 -2.99463 D34 -0.82350 -0.00000 -0.00001 0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00001 0.00000 -0.00000 1.22424 D36 1.17168 -0.00000 -0.00001 0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 -0.00001 0.00000 -0.00000 -2.94038 D38 -0.89264 -0.00000 -0.00001 0.00000 -0.00001 -0.89264 D39 1.15747 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09942 -0.00000 -0.00000 0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 0.00000 -0.00000 1.12354 D51 -2.01309 -0.00000 -0.00000 0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 -0.00000 0.00000 -0.00000 -0.98932 D53 2.15724 -0.00000 -0.00000 0.00000 -0.00000 2.15723 D54 1.12786 -0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 -0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06324 -0.00000 -0.00000 0.00000 -0.00000 -3.06324 D57 -1.07253 0.00000 -0.00000 0.00000 -0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 -0.00000 0.00000 -0.00000 -1.02574 D63 1.92722 -0.00000 -0.00003 0.00001 -0.00002 1.92719 D64 -1.24572 -0.00000 -0.00002 0.00001 -0.00002 -1.24574 D65 -2.17263 -0.00000 -0.00003 0.00001 -0.00002 -2.17265 D66 0.93762 -0.00000 -0.00003 0.00001 -0.00002 0.93760 D67 -0.11049 -0.00000 -0.00003 0.00001 -0.00002 -0.11051 D68 2.99977 -0.00000 -0.00003 0.00001 -0.00002 2.99975 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13868 0.00000 -0.00001 -0.00000 -0.00001 3.13867 D87 -3.14055 0.00000 0.00001 -0.00000 0.00001 -3.14054 D88 -0.00185 0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12044 -0.00000 -0.00006 -0.00000 -0.00006 -3.12050 D90 0.02148 -0.00000 -0.00006 -0.00000 -0.00006 0.02141 D91 0.02005 -0.00000 -0.00007 -0.00000 -0.00007 0.01998 D92 -3.12122 -0.00000 -0.00007 -0.00000 -0.00007 -3.12129 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D102 0.00200 -0.00000 -0.00001 -0.00000 -0.00001 0.00199 D103 0.00027 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13991 -0.00000 -0.00001 -0.00000 -0.00001 -3.13992 D105 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00063 0.00000 0.00000 -0.00000 0.00000 0.00063 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13987 -0.00000 0.00001 0.00000 0.00001 3.13988 D112 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000348 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-4.770662D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713806 2.562426 2 9 0 -3.569246 -1.143947 1.731357 3 9 0 -7.010178 -1.112385 -1.438983 4 8 0 -0.873666 0.291254 -1.258025 5 7 0 -2.131453 2.040656 0.731678 6 7 0 1.550468 -1.017451 0.229475 7 7 0 -1.824183 2.743497 -0.380983 8 7 0 -3.485715 3.761331 0.752623 9 7 0 8.661921 0.927591 -1.670998 10 6 0 -1.561455 -0.209446 -0.138605 11 6 0 -0.886589 -1.561879 0.255937 12 6 0 -1.438691 0.801550 1.026226 13 6 0 -3.038261 -0.457418 -0.476341 14 6 0 -0.805197 -2.513055 -0.941176 15 6 0 0.478580 -1.382905 0.865908 16 6 0 -3.968997 -0.908055 0.461437 17 6 0 -3.519368 -0.241677 -1.770110 18 6 0 2.652342 -0.968165 1.054881 19 6 0 -5.304113 -1.135598 0.170120 20 6 0 -4.850935 -0.455918 -2.113840 21 6 0 -3.122942 2.659240 1.391440 22 6 0 2.404349 -1.315431 2.360720 23 6 0 -5.722303 -0.899858 -1.131282 24 6 0 3.949161 -0.565487 0.491108 25 6 0 -2.666625 3.762960 -0.324964 26 6 0 5.113459 -0.519719 1.274022 27 6 0 4.034974 -0.215382 -0.865028 28 6 0 6.325592 -0.137001 0.724153 29 6 0 5.242155 0.168952 -1.426817 30 6 0 6.397464 0.210554 -0.633504 31 6 0 7.645506 0.605739 -1.205341 32 1 0 -1.526748 -2.011920 1.020661 33 1 0 -0.380785 1.026748 1.183405 34 1 0 -1.859953 0.400836 1.947999 35 1 0 -0.152252 -2.099679 -1.711242 36 1 0 -1.796764 -2.677404 -1.370566 37 1 0 -0.403627 -3.479068 -0.624229 38 1 0 -1.072800 1.246445 -1.314463 39 1 0 -2.815692 0.097121 -2.521987 40 1 0 -5.988984 -1.483998 0.933937 41 1 0 -5.210757 -0.284942 -3.122150 42 1 0 -3.536270 2.282170 2.316563 43 1 0 3.087457 -1.360540 3.196790 44 1 0 -2.681017 4.529527 -1.087720 45 1 0 5.079881 -0.786004 2.325164 46 1 0 3.137059 -0.249093 -1.471442 47 1 0 7.218675 -0.105790 1.339018 48 1 0 5.296477 0.437665 -2.476473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753218 4.678896 0.000000 4 O 4.610611 4.273448 6.297596 0.000000 5 N 5.075417 3.634323 6.201241 2.932807 0.000000 6 N 2.562361 5.336958 8.722237 3.130781 4.812563 7 N 5.930099 4.755991 6.548415 2.772397 1.351449 8 N 7.155956 5.002665 6.401413 4.786120 2.189792 9 N 9.352613 12.863466 15.806012 9.565715 11.113446 10 C 3.861228 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672123 2.970090 6.386068 2.407791 1.449849 13 C 5.017568 2.372173 4.139056 2.420126 2.919244 14 C 3.916347 4.081281 6.380554 2.822983 5.029282 15 C 1.749924 4.146203 7.840102 3.023652 4.307094 16 C 5.229514 1.352089 3.591953 3.738444 3.484895 17 C 6.259358 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260725 9.980202 4.400955 5.660579 19 C 6.536790 2.333944 2.345295 4.868713 4.524346 20 C 7.405310 4.111162 2.355570 4.136345 4.661055 21 C 5.958786 3.844342 6.111224 4.205504 1.342007 22 C 1.711966 6.009104 10.154421 5.140246 5.872869 23 C 7.497863 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641942 11.141429 5.201263 6.619949 25 C 7.072237 5.396381 6.623933 4.017220 2.090271 26 C 4.702262 8.717120 12.437613 6.550924 7.703142 27 C 4.977247 8.088734 11.096369 4.950341 6.757514 28 C 6.077374 9.996810 13.545231 7.479421 8.732918 29 C 6.294723 9.451908 12.319157 6.119373 7.907748 30 C 6.767011 10.332597 13.496808 7.298347 8.829237 31 C 8.191564 11.724174 14.757900 8.525138 10.069755 32 H 2.767123 2.330293 6.076760 3.305078 4.107621 33 H 3.270279 3.895953 7.443229 2.597011 2.072897 34 H 3.416088 2.314082 6.347150 3.356093 2.059650 35 H 4.385221 4.943760 6.933976 2.538189 5.198795 36 H 4.784487 3.887815 5.443679 3.110900 5.176054 37 H 3.821724 4.585054 7.064809 3.852007 5.940642 38 H 5.207873 4.606868 6.389995 0.977358 2.436844 39 H 6.469667 4.494334 4.497723 2.325242 3.851214 40 H 6.938360 2.570340 2.609920 5.841463 5.229210 41 H 8.360996 5.195092 2.599159 4.755767 5.453669 42 H 5.866384 3.475893 6.139639 4.881689 2.131596 43 H 2.446067 6.819538 11.113694 6.185814 6.699398 44 H 8.005368 6.397223 7.120126 4.610693 3.131567 45 H 4.432918 8.676873 12.666683 7.031675 7.907752 46 H 4.909958 7.485534 10.183945 4.052584 6.152553 47 H 6.775320 10.844858 14.532404 8.508129 9.612543 48 H 7.118627 9.940240 12.447200 6.291003 8.248391 6 7 8 9 10 6 N 0.000000 7 N 5.089760 0.000000 8 N 6.962297 2.254271 0.000000 9 N 7.613656 10.720076 12.707049 0.000000 10 C 3.236111 2.974499 4.501570 10.399927 0.000000 11 C 2.497268 4.452080 5.944638 10.054083 1.562109 12 C 3.588683 2.428991 3.609082 10.455299 1.547260 13 C 4.676350 3.424753 4.416832 11.842285 1.535094 14 C 3.025957 5.383632 7.030082 10.099357 2.553951 15 C 1.299056 4.887192 6.495509 8.873632 2.558866 16 C 5.525420 4.317839 4.703351 12.940516 2.577667 17 C 5.504852 3.703322 4.731743 12.237680 2.548779 18 C 1.377625 5.989776 7.754692 6.865810 4.444788 19 C 6.855856 5.240325 5.256024 14.237155 3.867889 20 C 6.839913 4.732894 5.278790 13.590713 3.844865 21 C 6.058793 2.198944 1.324499 12.298786 3.606749 22 C 2.315191 6.470881 7.940550 7.774517 4.816370 23 C 7.399911 5.388165 5.502554 14.509885 4.332982 24 C 2.454883 6.711290 8.606226 5.395748 5.557894 25 C 6.398719 1.323689 1.353553 11.755300 4.127486 26 C 3.746160 7.843372 9.620033 4.833160 6.829806 27 C 2.830905 6.581716 8.659781 4.833696 5.643380 28 C 4.880748 8.714208 10.557441 3.511202 7.934425 29 C 4.216563 7.593101 9.686634 3.511404 6.934824 30 C 5.074061 8.606686 10.592762 2.591969 7.985343 31 C 6.468611 9.742925 11.734372 1.163411 9.304331 32 H 3.329295 4.966595 6.102445 10.940509 2.143366 33 H 2.969591 2.734581 4.159821 9.483037 2.160987 34 H 4.073798 3.303558 3.919816 11.139320 2.194416 35 H 2.799438 5.293514 7.178722 9.319637 2.834082 36 H 4.064423 5.510553 6.986973 11.066632 2.768378 37 H 3.256817 6.387289 7.988640 10.134028 3.502403 38 H 3.793481 1.917583 4.052117 9.746465 1.934177 39 H 5.279789 3.545461 4.959681 11.539041 2.710647 40 H 7.586651 6.078347 5.814869 15.074829 4.730523 41 H 7.581828 5.306065 5.861907 14.000974 4.714302 42 H 6.412358 3.228129 2.153226 12.904704 4.016951 43 H 3.359316 7.332652 8.684130 7.746325 5.836288 44 H 7.099960 2.103223 2.150471 11.915385 4.961059 45 H 4.111233 8.212594 9.824489 5.633536 7.107033 46 H 2.449646 5.895644 8.055502 5.652301 4.884062 47 H 5.847288 9.635876 11.396599 3.494429 8.904201 48 H 4.844801 7.772498 9.929789 3.495001 7.274311 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070553 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814836 4.491105 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457495 5.915105 4.280830 2.221027 19 C 4.438874 4.407601 2.451923 4.834523 5.829650 20 C 4.749214 4.804648 2.442783 4.687744 6.175916 21 C 4.910040 2.533988 3.634464 6.129084 5.439309 22 C 3.914219 4.586004 6.197347 4.757941 2.438770 23 C 5.074128 5.089101 2.797995 5.178462 6.532461 24 C 4.942932 5.584272 7.054906 5.333702 3.585189 25 C 5.644457 3.479007 4.239412 6.575181 6.147392 26 C 6.174396 6.688634 8.337757 6.626536 4.732203 27 C 5.224117 5.879796 7.088040 5.358391 4.123977 28 C 7.366481 7.826635 9.445930 7.698513 5.979959 29 C 6.587028 7.145020 8.358292 6.633210 5.509673 30 C 7.549175 8.031769 9.460645 7.706558 6.310351 31 C 8.923595 9.356328 10.761256 9.011717 7.720725 32 H 1.094141 2.814853 2.634800 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150202 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133910 35 H 2.167550 4.191155 3.542746 1.090972 2.748347 36 H 2.172171 4.239805 2.696162 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718951 38 H 3.222967 2.410525 2.732879 3.787452 3.751570 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147834 5.092878 3.427757 5.607732 6.468712 41 H 5.633868 5.711214 3.427796 5.397230 7.034109 42 H 5.103304 2.873507 3.943814 6.408261 5.626384 43 H 4.947948 5.465528 7.199441 5.796880 3.498536 44 H 6.490811 4.462057 5.036966 7.289592 6.982591 45 H 6.362581 6.833693 8.594221 6.948800 4.863917 46 H 4.571322 5.317865 6.258451 4.576909 3.717021 47 H 8.305935 8.710402 10.422280 8.681978 6.876317 48 H 7.049435 7.600250 8.617978 6.949411 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648151 6.826299 0.000000 19 C 1.385344 2.783685 8.007247 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782368 4.309046 6.828268 4.544219 4.997715 22 C 6.662789 7.301172 1.373794 8.015700 8.567356 23 C 2.368734 2.386257 8.655556 1.387120 1.386284 24 C 7.925620 7.810050 1.470282 9.276375 9.178205 25 C 4.912533 4.341974 7.251133 5.585456 5.076438 26 C 9.126998 9.158043 2.511219 10.493984 10.524772 27 C 8.142656 7.608413 2.482822 9.441233 8.976456 28 C 10.326766 10.156551 3.780605 11.685640 11.535626 29 C 9.464183 8.777856 3.762843 10.745968 10.135726 30 C 10.483973 9.991994 4.273869 11.806136 11.364949 31 C 11.830739 11.211222 5.702408 13.138371 12.574320 32 H 2.737852 3.859106 4.307596 3.969868 4.826641 33 H 4.140044 4.492533 3.632638 5.471896 5.749118 34 H 2.893291 4.121992 4.799232 4.169379 5.116497 35 H 4.550609 3.846180 4.098476 5.568721 4.994162 36 H 3.347450 3.009944 5.347787 4.129452 3.849080 37 H 4.527764 4.636980 4.296858 5.489773 5.580047 38 H 4.022890 2.899623 4.939126 5.077610 4.220349 39 H 3.352806 1.084095 6.620288 3.867723 2.148174 40 H 2.152978 3.867071 8.657553 1.083442 3.411898 41 H 3.843479 2.165798 8.929877 3.401673 1.084156 42 H 3.715681 4.803227 7.103199 4.406089 5.371587 43 H 7.581586 8.340988 2.220599 8.923552 9.593706 44 H 5.798800 4.892125 7.953620 6.368394 5.533185 45 H 9.239619 9.540160 2.745860 10.611021 10.882776 46 H 7.393665 6.663128 2.671015 8.644883 8.016452 47 H 11.250679 11.179924 4.655730 12.619312 12.558674 48 H 9.812812 8.870151 4.630147 11.038665 10.193133 21 22 23 24 25 21 C 0.000000 22 C 6.876660 0.000000 23 C 5.078187 8.854899 0.000000 24 C 7.824583 2.538564 9.812296 0.000000 25 C 2.091044 7.662749 5.632867 7.947959 0.000000 26 C 8.829375 3.025450 11.106021 1.403794 9.023735 27 C 8.036844 3.778160 9.784878 1.403225 7.812190 28 C 9.876185 4.409444 12.213777 2.425971 9.857500 29 C 9.171639 4.960037 11.020392 2.426864 8.756699 30 C 10.036662 5.219097 12.180704 2.803779 9.740252 31 C 11.265860 6.624003 13.452532 4.232337 10.820497 32 H 4.950258 4.211220 4.844607 5.688424 6.038151 33 H 3.198082 3.824767 6.131997 4.665075 3.871317 34 H 2.646750 4.615211 5.107986 6.066474 4.137748 35 H 6.410846 4.871563 5.727250 4.901599 6.527969 36 H 6.153632 5.781592 4.315875 6.398568 6.582418 37 H 7.009738 4.634218 5.932768 5.355342 7.593267 38 H 3.677088 5.671044 5.124260 5.635892 3.138827 39 H 4.687618 7.285942 3.372894 7.435121 4.276390 40 H 5.058649 8.515407 2.162745 9.990320 6.336677 41 H 5.779245 9.440000 2.145544 9.850808 5.539167 42 H 1.081145 6.945188 5.176067 8.214202 3.150664 43 H 7.614918 1.080595 9.826306 2.948789 8.471273 44 H 3.136798 8.480343 6.223306 8.509473 1.081494 45 H 8.945829 2.727642 11.342273 2.165853 9.366142 46 H 7.472758 4.044676 8.889741 2.147374 7.147988 47 H 10.705007 5.068022 13.198554 3.408811 10.745009 48 H 9.527998 5.902218 11.180877 3.410001 8.893681 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520931 8.394569 33 H 5.708458 5.023733 6.822076 6.258317 7.064842 34 H 7.066126 6.560717 8.293986 7.866581 8.653629 35 H 6.255860 4.668995 7.193449 5.858943 7.028334 36 H 7.707180 6.350298 8.764368 7.592845 8.719457 37 H 6.542120 5.514600 7.633474 6.769568 7.737456 38 H 6.934651 5.331818 7.797825 6.407205 7.572425 39 H 8.812583 7.055126 9.703366 8.132248 9.405397 40 H 11.149427 10.262816 12.389802 11.594994 12.599702 41 H 11.223675 9.517509 12.161549 10.599224 11.882326 42 H 9.151791 8.583940 10.278350 9.774422 10.567571 43 H 2.916967 4.325222 4.253998 5.325393 5.300531 44 H 9.582618 8.226074 10.304289 9.050208 10.063730 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384790 3.251649 0.000000 34 H 10.016950 2.606219 1.778850 0.000000 35 H 8.269235 3.059450 4.266820 4.749617 0.000000 36 H 9.998139 2.496747 4.716832 4.526856 1.776020 37 H 9.044992 2.473780 4.854940 4.877592 1.774120 38 H 8.742498 4.034329 2.601248 3.460971 3.493048 39 H 10.555990 4.319698 4.530222 4.581098 3.546428 40 H 13.958612 4.494194 6.149632 4.650787 6.437661 41 H 13.028851 5.806657 6.602042 6.115929 5.556294 42 H 11.842565 4.914952 3.580114 2.546625 6.846560 43 H 6.634819 5.143026 4.667073 5.398035 5.927126 44 H 11.047490 6.969085 4.766397 5.189974 7.122486 45 H 4.580812 6.844863 5.865881 7.050683 6.737472 46 H 4.596481 5.573978 4.588160 6.089755 3.781764 47 H 2.676233 8.956400 7.684963 9.113123 8.222545 48 H 2.676185 8.049025 6.780341 8.413786 6.059071 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990471 4.822311 0.000000 39 H 3.172062 4.712608 2.411790 0.000000 40 H 4.930483 6.132243 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300606 42 H 6.420138 7.187043 4.508409 5.357727 4.702285 43 H 6.815459 5.592497 6.667496 8.347237 9.355081 44 H 7.266482 8.339001 3.662841 4.660631 7.154874 45 H 8.032687 6.783832 7.431905 9.306711 11.177768 46 H 5.499953 4.866926 4.470368 6.054648 9.518167 47 H 9.758749 8.563459 8.810111 10.753467 13.285549 48 H 7.825647 7.159803 6.524728 8.119441 11.945096 41 42 43 44 45 41 H 0.000000 42 H 6.242882 0.000000 43 H 10.485527 7.610381 0.000000 44 H 5.806686 4.167878 9.291136 0.000000 45 H 11.654249 9.146137 2.249351 10.006708 0.000000 46 H 8.509533 8.080198 4.798976 7.538731 4.298494 47 H 13.207002 11.060144 4.700285 11.197282 2.451451 48 H 10.551825 10.217280 6.348167 9.072617 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741423 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2525515624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2342 2256. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3528 232. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000479 -0.000003142 -0.000002090 2 9 0.000000279 -0.000002304 -0.000000826 3 9 -0.000000205 0.000001428 -0.000000246 4 8 -0.000000235 0.000001516 0.000000629 5 7 0.000000084 -0.000000990 0.000002792 6 7 0.000000017 -0.000000244 -0.000001355 7 7 -0.000000285 0.000000314 0.000003936 8 7 -0.000000111 -0.000000962 0.000005169 9 7 -0.000000295 0.000002418 0.000000002 10 6 -0.000000032 0.000000092 0.000000074 11 6 0.000000134 -0.000000385 -0.000001652 12 6 0.000000082 -0.000001279 0.000001305 13 6 -0.000000088 0.000000398 0.000000025 14 6 -0.000000039 0.000001106 -0.000002835 15 6 0.000000163 -0.000001058 -0.000001703 16 6 0.000000209 -0.000000750 -0.000000418 17 6 -0.000000223 0.000001992 0.000000369 18 6 0.000000264 -0.000001210 -0.000001418 19 6 0.000000056 -0.000000470 -0.000000512 20 6 -0.000000257 0.000002370 0.000000236 21 6 0.000000192 -0.000002008 0.000003850 22 6 0.000000379 -0.000002809 -0.000001867 23 6 -0.000000113 0.000001102 -0.000000126 24 6 0.000000072 -0.000000462 -0.000001156 25 6 -0.000000157 0.000000216 0.000005087 26 6 0.000000211 -0.000001372 -0.000001280 27 6 -0.000000123 0.000001218 -0.000000700 28 6 0.000000113 -0.000000638 -0.000001019 29 6 -0.000000201 0.000001983 -0.000000440 30 6 -0.000000105 0.000001025 -0.000000517 31 6 -0.000000176 0.000001796 -0.000000271 32 1 0.000000242 -0.000001352 -0.000002144 33 1 0.000000114 -0.000001506 0.000001436 34 1 0.000000270 -0.000002506 0.000000878 35 1 -0.000000152 0.000002071 -0.000002452 36 1 -0.000000085 0.000001576 -0.000002918 37 1 0.000000069 0.000000715 -0.000004106 38 1 -0.000000229 0.000001516 0.000001792 39 1 -0.000000381 0.000002949 0.000000644 40 1 0.000000198 -0.000001438 -0.000000832 41 1 -0.000000445 0.000003578 0.000000528 42 1 0.000000204 -0.000003043 0.000003480 43 1 0.000000522 -0.000003814 -0.000002008 44 1 -0.000000372 0.000001206 0.000006081 45 1 0.000000363 -0.000002672 -0.000001586 46 1 -0.000000216 0.000001929 -0.000000655 47 1 0.000000192 -0.000001359 -0.000001072 48 1 -0.000000382 0.000003258 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000025 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 79 DE= 7.73D-12 DEPred=-4.77D-11 R=-1.62D-01 Trust test=-1.62D-01 RLast= 1.45D-04 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 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00053 0.00199 0.00314 0.00353 0.00507 Eigenvalues --- 0.00526 0.00985 0.01252 0.01374 0.01482 Eigenvalues --- 0.01777 0.01818 0.01833 0.01960 0.02061 Eigenvalues --- 0.02111 0.02130 0.02149 0.02163 0.02171 Eigenvalues --- 0.02179 0.02190 0.02198 0.02222 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02336 Eigenvalues --- 0.02454 0.02505 0.02914 0.03780 0.04112 Eigenvalues --- 0.04754 0.04901 0.05165 0.05541 0.05593 Eigenvalues --- 0.05656 0.05779 0.05961 0.06138 0.06639 Eigenvalues --- 0.06819 0.07940 0.08909 0.09276 0.12377 Eigenvalues --- 0.13633 0.14827 0.14987 0.15906 0.15911 Eigenvalues --- 0.15984 0.16000 0.16006 0.16007 0.16009 Eigenvalues --- 0.16057 0.16108 0.16254 0.16426 0.17191 Eigenvalues --- 0.17785 0.18420 0.19705 0.20688 0.21760 Eigenvalues --- 0.22429 0.22546 0.22967 0.23452 0.23915 Eigenvalues --- 0.23968 0.24261 0.24594 0.24735 0.24971 Eigenvalues --- 0.25077 0.25781 0.25902 0.26282 0.26983 Eigenvalues --- 0.27491 0.28594 0.29289 0.30328 0.31699 Eigenvalues --- 0.32102 0.32860 0.33635 0.34365 0.34437 Eigenvalues --- 0.34509 0.34549 0.34614 0.34831 0.35182 Eigenvalues --- 0.35381 0.35397 0.35463 0.35481 0.35523 Eigenvalues --- 0.35583 0.35619 0.35869 0.35974 0.36372 Eigenvalues --- 0.38273 0.40806 0.41203 0.41743 0.42192 Eigenvalues --- 0.42838 0.43292 0.44617 0.45368 0.45609 Eigenvalues --- 0.46348 0.47024 0.47101 0.47535 0.47623 Eigenvalues --- 0.47707 0.48481 0.49878 0.51474 0.51968 Eigenvalues --- 0.53255 0.54545 0.55412 0.56582 0.61055 Eigenvalues --- 0.62744 0.65388 1.25388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-8.32924930D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70627 0.29373 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 -0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 -0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 -0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 -0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 0.00000 1.90486 A11 1.93153 0.00000 -0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 0.00000 -0.00000 0.00000 0.00000 1.85446 A18 1.92018 -0.00000 -0.00000 0.00000 -0.00000 1.92018 A19 1.89867 0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94532 0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 -0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 0.00000 -0.00000 0.00000 2.13459 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 0.00000 -0.00000 0.00000 0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 0.00000 -0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 -0.00000 0.00000 2.12541 A64 2.08616 0.00000 -0.00000 0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 -0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 0.00000 2.09829 A75 2.09139 0.00000 -0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 -0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 -0.00000 0.00000 0.00000 -0.72555 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 -0.00000 -0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 0.00000 0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 -0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 0.00000 0.00000 -0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92453 0.00000 0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 0.00000 0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99463 0.00000 0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00000 -0.00000 -0.82350 D35 1.22424 0.00000 0.00000 -0.00000 -0.00000 1.22424 D36 1.17167 -0.00000 0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00000 -0.00000 -2.94038 D38 -0.89264 0.00000 0.00000 -0.00000 -0.00000 -0.89264 D39 1.15748 -0.00000 -0.00000 -0.00000 -0.00000 1.15747 D40 -0.92716 -0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 0.00000 0.00001 -0.00001 -0.00000 1.92719 D64 -1.24574 0.00000 0.00001 -0.00001 -0.00000 -1.24574 D65 -2.17265 0.00000 0.00001 -0.00001 -0.00000 -2.17265 D66 0.93760 0.00000 0.00001 -0.00001 -0.00000 0.93760 D67 -0.11051 0.00000 0.00001 -0.00001 -0.00000 -0.11051 D68 2.99975 -0.00000 0.00001 -0.00001 -0.00000 2.99974 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13868 D87 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12050 0.00000 0.00002 0.00000 0.00002 -3.12048 D90 0.02141 0.00000 0.00002 0.00000 0.00002 0.02144 D91 0.01998 0.00000 0.00002 0.00000 0.00002 0.02000 D92 -3.12129 0.00000 0.00002 0.00000 0.00002 -3.12127 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 0.00000 -3.14101 D102 0.00199 0.00000 0.00000 -0.00000 0.00000 0.00200 D103 0.00026 -0.00000 0.00000 -0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13991 D105 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00063 0.00000 -0.00000 0.00000 -0.00000 0.00063 D107 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D113 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 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=-4.872661D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713794 2.562433 2 9 0 -3.569249 -1.143948 1.731357 3 9 0 -7.010174 -1.112392 -1.438991 4 8 0 -0.873665 0.291254 -1.258021 5 7 0 -2.131457 2.040658 0.731676 6 7 0 1.550468 -1.017450 0.229479 7 7 0 -1.824182 2.743498 -0.380983 8 7 0 -3.485721 3.761331 0.752614 9 7 0 8.661920 0.927586 -1.671006 10 6 0 -1.561455 -0.209445 -0.138602 11 6 0 -0.886588 -1.561878 0.255944 12 6 0 -1.438695 0.801552 1.026228 13 6 0 -3.038260 -0.457419 -0.476341 14 6 0 -0.805196 -2.513056 -0.941168 15 6 0 0.478581 -1.382901 0.865913 16 6 0 -3.968997 -0.908057 0.461435 17 6 0 -3.519365 -0.241679 -1.770111 18 6 0 2.652343 -0.968162 1.054884 19 6 0 -5.304113 -1.135602 0.170116 20 6 0 -4.850931 -0.455922 -2.113843 21 6 0 -3.122949 2.659241 1.391433 22 6 0 2.404350 -1.315421 2.360724 23 6 0 -5.722300 -0.899863 -1.131287 24 6 0 3.949162 -0.565486 0.491108 25 6 0 -2.666625 3.762961 -0.324969 26 6 0 5.113465 -0.519742 1.274015 27 6 0 4.034968 -0.215360 -0.865022 28 6 0 6.325598 -0.137026 0.724143 29 6 0 5.242149 0.168973 -1.426813 30 6 0 6.397464 0.210551 -0.633507 31 6 0 7.645505 0.605735 -1.205347 32 1 0 -1.526747 -2.011918 1.020669 33 1 0 -0.380790 1.026751 1.183410 34 1 0 -1.859959 0.400840 1.948001 35 1 0 -0.152253 -2.099680 -1.711235 36 1 0 -1.796763 -2.677407 -1.370556 37 1 0 -0.403623 -3.479067 -0.624220 38 1 0 -1.072798 1.246445 -1.314459 39 1 0 -2.815688 0.097120 -2.521986 40 1 0 -5.988985 -1.484002 0.933932 41 1 0 -5.210750 -0.284946 -3.122154 42 1 0 -3.536281 2.282172 2.316555 43 1 0 3.087458 -1.360525 3.196795 44 1 0 -2.681015 4.529527 -1.087725 45 1 0 5.079893 -0.786048 2.325152 46 1 0 3.137049 -0.249053 -1.471431 47 1 0 7.218686 -0.105834 1.339003 48 1 0 5.296465 0.437703 -2.476465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753222 4.678896 0.000000 4 O 4.610609 4.273448 6.297596 0.000000 5 N 5.075416 3.634326 6.201242 2.932806 0.000000 6 N 2.562361 5.336961 8.722236 3.130780 4.812566 7 N 5.930095 4.755994 6.548419 2.772396 1.351449 8 N 7.155956 5.002668 6.401413 4.786118 2.189792 9 N 9.352613 12.863469 15.806007 9.565712 11.113450 10 C 3.861228 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672122 2.970091 6.386068 2.407791 1.449849 13 C 5.017569 2.372172 4.139056 2.420126 2.919244 14 C 3.916349 4.081279 6.380552 2.822983 5.029282 15 C 1.749924 4.146206 7.840102 3.023650 4.307095 16 C 5.229517 1.352089 3.591953 3.738443 3.484897 17 C 6.259358 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260729 9.980203 4.400953 5.660582 19 C 6.536794 2.333944 2.345295 4.868713 4.524348 20 C 7.405311 4.111162 2.355570 4.136344 4.661055 21 C 5.958787 3.844344 6.111222 4.205503 1.342007 22 C 1.711966 6.009109 10.154423 5.140243 5.872870 23 C 7.497866 3.590255 1.341071 4.994405 5.001145 24 C 3.979085 7.641946 11.141428 5.201260 6.619953 25 C 7.072234 5.396384 6.623936 4.017218 2.090271 26 C 4.702263 8.717129 12.437615 6.550927 7.703160 27 C 4.977246 8.088732 11.096363 4.950332 6.757504 28 C 6.077374 9.996818 13.545232 7.479424 8.732934 29 C 6.294723 9.451907 12.319150 6.119364 7.907739 30 C 6.767011 10.332600 13.496804 7.298345 8.829241 31 C 8.191564 11.724178 14.757896 8.525135 10.069759 32 H 2.767124 2.330293 6.076763 3.305078 4.107622 33 H 3.270275 3.895954 7.443229 2.597011 2.072897 34 H 3.416090 2.314083 6.347149 3.356093 2.059650 35 H 4.385223 4.943757 6.933970 2.538188 5.198794 36 H 4.784488 3.887810 5.443676 3.110904 5.176054 37 H 3.821725 4.585053 7.064808 3.852007 5.940642 38 H 5.207869 4.606869 6.389996 0.977358 2.436843 39 H 6.469666 4.494334 4.497723 2.325242 3.851211 40 H 6.938364 2.570340 2.609920 5.841463 5.229212 41 H 8.360997 5.195092 2.599159 4.755766 5.453668 42 H 5.866387 3.475894 6.139635 4.881687 2.131596 43 H 2.446067 6.819543 11.113697 6.185811 6.699397 44 H 8.005365 6.397227 7.120131 4.610692 3.131567 45 H 4.432918 8.676886 12.666689 7.031683 7.907781 46 H 4.909958 7.485528 10.183935 4.052567 6.152528 47 H 6.775320 10.844868 14.532407 8.508134 9.612567 48 H 7.118626 9.940236 12.447189 6.290990 8.248373 6 7 8 9 10 6 N 0.000000 7 N 5.089760 0.000000 8 N 6.962300 2.254271 0.000000 9 N 7.613655 10.720075 12.707054 0.000000 10 C 3.236112 2.974499 4.501570 10.399927 0.000000 11 C 2.497268 4.452080 5.944638 10.054082 1.562109 12 C 3.588687 2.428991 3.609082 10.455304 1.547260 13 C 4.676350 3.424755 4.416832 11.842284 1.535094 14 C 3.025955 5.383633 7.030081 10.099355 2.553951 15 C 1.299056 4.887191 6.495510 8.873632 2.558866 16 C 5.525421 4.317842 4.703353 12.940516 2.577667 17 C 5.504851 3.703324 4.731740 12.237675 2.548778 18 C 1.377625 5.989775 7.754695 6.865810 4.444789 19 C 6.855857 5.240329 5.256026 14.237154 3.867889 20 C 6.839911 4.732896 5.278788 13.590707 3.844864 21 C 6.058797 2.198944 1.324499 12.298792 3.606748 22 C 2.315191 6.470878 7.940552 7.774517 4.816370 23 C 7.399910 5.388169 5.502554 14.509881 4.332982 24 C 2.454883 6.711290 8.606231 5.395748 5.557895 25 C 6.398720 1.323689 1.353553 11.755301 4.127486 26 C 3.746160 7.843386 9.620055 4.833160 6.829812 27 C 2.830904 6.581700 8.659768 4.833696 5.643374 28 C 4.880748 8.714220 10.557460 3.511202 7.934430 29 C 4.216563 7.593087 9.686622 3.511404 6.934819 30 C 5.074061 8.606686 10.592767 2.591969 7.985344 31 C 6.468611 9.742924 11.734376 1.163411 9.304331 32 H 3.329294 4.966596 6.102445 10.940508 2.143366 33 H 2.969596 2.734580 4.159821 9.483044 2.160987 34 H 4.073804 3.303558 3.919816 11.139327 2.194416 35 H 2.799438 5.293514 7.178719 9.319635 2.834081 36 H 4.064422 5.510556 6.986973 11.066630 2.768379 37 H 3.256814 6.387290 7.988640 10.134023 3.502403 38 H 3.793480 1.917583 4.052116 9.746462 1.934177 39 H 5.279786 3.545461 4.959677 11.539035 2.710647 40 H 7.586652 6.078351 5.814872 15.074829 4.730523 41 H 7.581826 5.306066 5.861904 14.000966 4.714302 42 H 6.412364 3.228129 2.153226 12.904714 4.016950 43 H 3.359316 7.332647 8.684130 7.746326 5.836287 44 H 7.099960 2.103223 2.150471 11.915383 4.961059 45 H 4.111232 8.212619 9.824524 5.633536 7.107043 46 H 2.449646 5.895612 8.055472 5.652301 4.884049 47 H 5.847288 9.635896 11.396628 3.494429 8.904208 48 H 4.844801 7.772474 9.929765 3.495001 7.274302 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070551 0.000000 15 C 1.505915 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105509 1.395984 3.814834 4.491106 17 C 3.574819 3.638272 1.397084 3.634970 4.922862 18 C 3.676253 4.457499 5.915105 4.280829 2.221027 19 C 4.438874 4.407601 2.451923 4.834520 5.829652 20 C 4.749214 4.804648 2.442783 4.687743 6.175915 21 C 4.910040 2.533988 3.634463 6.129083 5.439311 22 C 3.914219 4.586006 6.197347 4.757941 2.438770 23 C 5.074128 5.089101 2.797995 5.178460 6.532462 24 C 4.942931 5.584277 7.054906 5.333700 3.585188 25 C 5.644457 3.479007 4.239414 6.575181 6.147391 26 C 6.174395 6.688649 8.337761 6.626529 4.732203 27 C 5.224116 5.879790 7.088034 5.358395 4.123976 28 C 7.366481 7.826649 9.445933 7.698506 5.979959 29 C 6.587027 7.145015 8.358286 6.633213 5.509672 30 C 7.549175 8.031774 9.460643 7.706556 6.310351 31 C 8.923594 9.356333 10.761254 9.011715 7.720725 32 H 1.094141 2.814853 2.634801 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150203 2.577934 34 H 2.768170 1.089816 2.828857 4.236816 3.133913 35 H 2.167550 4.191156 3.542743 1.090972 2.748348 36 H 2.172171 4.239805 2.696161 1.092973 3.443070 37 H 2.164153 4.703090 4.011676 1.093112 2.718951 38 H 3.222966 2.410524 2.732880 3.787453 3.751567 39 H 3.767040 3.870679 2.131130 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607729 6.468714 41 H 5.633869 5.711213 3.427796 5.397229 7.034108 42 H 5.103303 2.873507 3.943811 6.408259 5.626387 43 H 4.947948 5.465528 7.199441 5.796880 3.498536 44 H 6.490811 4.462057 5.036968 7.289592 6.982589 45 H 6.362581 6.833716 8.594229 6.948790 4.863917 46 H 4.571322 5.317847 6.258439 4.576918 3.717020 47 H 8.305934 8.710420 10.422285 8.681968 6.876317 48 H 7.049435 7.600239 8.617969 6.949416 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648153 6.826298 0.000000 19 C 1.385344 2.783685 8.007249 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782368 4.309042 6.828273 4.544219 4.997712 22 C 6.662792 7.301172 1.373794 8.015703 8.567356 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925622 7.810048 1.470282 9.276376 9.178202 25 C 4.912536 4.341974 7.251133 5.585460 5.076439 26 C 9.127004 9.158044 2.511219 10.493989 10.524773 27 C 8.142652 7.608405 2.482821 9.441228 8.976448 28 C 10.326771 10.156552 3.780605 11.685644 11.535625 29 C 9.464179 8.777847 3.762843 10.745964 10.135717 30 C 10.483974 9.991990 4.273869 11.806136 11.364944 31 C 11.830740 11.211217 5.702408 13.138370 12.574315 32 H 2.737853 3.859108 4.307596 3.969870 4.826643 33 H 4.140044 4.492533 3.632642 5.471896 5.749118 34 H 2.893291 4.121991 4.799239 4.169379 5.116496 35 H 4.550605 3.846176 4.098476 5.568716 4.994157 36 H 3.347446 3.009945 5.347786 4.129448 3.849079 37 H 4.527763 4.636981 4.296855 5.489772 5.580047 38 H 4.022891 2.899624 4.939123 5.077611 4.220350 39 H 3.352806 1.084095 6.620286 3.867722 2.148173 40 H 2.152978 3.867071 8.657556 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715679 4.803222 7.103207 4.406087 5.371581 43 H 7.581589 8.340988 2.220599 8.923555 9.593706 44 H 5.798803 4.892126 7.953619 6.368398 5.533187 45 H 9.239629 9.540165 2.745860 10.611030 10.882781 46 H 7.393656 6.663115 2.671015 8.644875 8.016440 47 H 11.250686 11.179927 4.655730 12.619319 12.558676 48 H 9.812804 8.870138 4.630147 11.038657 10.193120 21 22 23 24 25 21 C 0.000000 22 C 6.876663 0.000000 23 C 5.078185 8.854901 0.000000 24 C 7.824589 2.538564 9.812295 0.000000 25 C 2.091044 7.662748 5.632869 7.947960 0.000000 26 C 8.829396 3.025450 11.106024 1.403794 9.023752 27 C 8.036834 3.778160 9.784872 1.403225 7.812173 28 C 9.876205 4.409444 12.213778 2.425971 9.857515 29 C 9.171631 4.960037 11.020385 2.426864 8.756684 30 C 10.036669 5.219097 12.180701 2.803779 9.740252 31 C 11.265867 6.624003 13.452528 4.232337 10.820498 32 H 4.950258 4.211220 4.844610 5.688424 6.038152 33 H 3.198083 3.824767 6.131997 4.665081 3.871317 34 H 2.646750 4.615216 5.107986 6.066482 4.137748 35 H 6.410844 4.871564 5.727244 4.901598 6.527967 36 H 6.153631 5.781592 4.315872 6.398566 6.582420 37 H 7.009737 4.634217 5.932768 5.355338 7.593267 38 H 3.677087 5.671039 5.124262 5.635889 3.138826 39 H 4.687614 7.285940 3.372894 7.435117 4.276388 40 H 5.058650 8.515411 2.162745 9.990322 6.336681 41 H 5.779241 9.439999 2.145544 9.850805 5.539167 42 H 1.081145 6.945194 5.176063 8.214211 3.150664 43 H 7.614920 1.080595 9.826308 2.948790 8.471269 44 H 3.136799 8.480340 6.223310 8.509472 1.081494 45 H 8.945863 2.727643 11.342279 2.165852 9.366171 46 H 7.472733 4.044676 8.889731 2.147374 7.147955 47 H 10.705036 5.068022 13.198558 3.408811 10.745034 48 H 9.527980 5.902218 11.180866 3.410001 8.893654 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810520 6.141345 8.078518 7.520931 8.394568 33 H 5.708475 5.023727 6.822092 6.258313 7.064849 34 H 7.066143 6.560714 8.294002 7.866579 8.653636 35 H 6.255854 4.668999 7.193443 5.858946 7.028332 36 H 7.707174 6.350302 8.764362 7.592847 8.719455 37 H 6.542107 5.514605 7.633461 6.769571 7.737451 38 H 6.934657 5.331805 7.797830 6.407193 7.572422 39 H 8.812583 7.055116 9.703365 8.132238 9.405391 40 H 11.149433 10.262813 12.389807 11.594991 12.599702 41 H 11.223674 9.517499 12.161546 10.599213 11.882319 42 H 9.151815 8.583933 10.278373 9.774418 10.567581 43 H 2.916968 4.325221 4.253999 5.325393 5.300532 44 H 9.582633 8.226055 10.304303 9.050190 10.063729 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384797 3.251647 0.000000 34 H 10.016957 2.606218 1.778850 0.000000 35 H 8.269233 3.059450 4.266822 4.749618 0.000000 36 H 9.998137 2.496746 4.716833 4.526855 1.776020 37 H 9.044987 2.473781 4.854940 4.877593 1.774120 38 H 8.742495 4.034330 2.601248 3.460970 3.493048 39 H 10.555984 4.319700 4.530221 4.581097 3.546425 40 H 13.958612 4.494195 6.149632 4.650788 6.437656 41 H 13.028844 5.806659 6.602041 6.115928 5.556289 42 H 11.842575 4.914952 3.580115 2.546625 6.846558 43 H 6.634819 5.143027 4.667071 5.398039 5.927127 44 H 11.047488 6.969086 4.766396 5.189974 7.122485 45 H 4.580813 6.844861 5.865908 7.050709 6.737462 46 H 4.596482 5.573979 4.588141 6.089742 3.781776 47 H 2.676233 8.956399 7.684985 9.113144 8.222537 48 H 2.676185 8.049025 6.780331 8.413778 6.059077 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990475 4.822311 0.000000 39 H 3.172066 4.712610 2.411791 0.000000 40 H 4.930477 6.132242 6.056360 4.951074 0.000000 41 H 4.521867 6.288923 4.768183 2.498500 4.300607 42 H 6.420135 7.187042 4.508408 5.357722 4.702283 43 H 6.815460 5.592497 6.667491 8.347234 9.355085 44 H 7.266485 8.339001 3.662841 4.660630 7.154880 45 H 8.032677 6.783811 7.431918 9.306714 11.177777 46 H 5.499962 4.866941 4.470342 6.054633 9.518160 47 H 9.758740 8.563442 8.810120 10.753468 13.285556 48 H 7.825652 7.159812 6.524709 8.119427 11.945089 41 42 43 44 45 41 H 0.000000 42 H 6.242876 0.000000 43 H 10.485526 7.610386 0.000000 44 H 5.806687 4.167878 9.291131 0.000000 45 H 11.654252 9.146174 2.249352 10.006736 0.000000 46 H 8.509520 8.080177 4.798975 7.538695 4.298493 47 H 13.207001 11.060176 4.700285 11.197306 2.451451 48 H 10.551811 10.217265 6.348166 9.072585 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741422 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2525344052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3157 614. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2916 1152. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000407 -0.000003128 -0.000002115 2 9 0.000000322 -0.000002304 -0.000000781 3 9 -0.000000149 0.000001431 -0.000000221 4 8 -0.000000141 0.000001468 0.000000574 5 7 0.000000002 -0.000001007 0.000002968 6 7 0.000000153 -0.000000220 -0.000001366 7 7 -0.000000128 0.000000339 0.000003684 8 7 -0.000000034 -0.000001137 0.000005255 9 7 -0.000000310 0.000002399 0.000000003 10 6 -0.000000024 0.000000062 0.000000090 11 6 0.000000074 -0.000000369 -0.000001673 12 6 0.000000106 -0.000001348 0.000001330 13 6 -0.000000060 0.000000433 -0.000000035 14 6 -0.000000022 0.000001067 -0.000002872 15 6 0.000000198 -0.000001099 -0.000001588 16 6 0.000000055 -0.000000793 -0.000000396 17 6 -0.000000241 0.000001992 0.000000339 18 6 0.000000134 -0.000001180 -0.000001490 19 6 0.000000131 -0.000000467 -0.000000468 20 6 -0.000000317 0.000002351 0.000000267 21 6 0.000000052 -0.000001856 0.000003851 22 6 0.000000434 -0.000002845 -0.000001852 23 6 -0.000000138 0.000001128 -0.000000202 24 6 0.000000111 -0.000000446 -0.000001154 25 6 -0.000000263 0.000000284 0.000005181 26 6 0.000000190 -0.000001362 -0.000001251 27 6 -0.000000131 0.000001205 -0.000000755 28 6 0.000000098 -0.000000669 -0.000000812 29 6 -0.000000344 0.000001934 -0.000000498 30 6 -0.000000165 0.000001020 -0.000000551 31 6 -0.000000020 0.000001865 -0.000000330 32 1 0.000000232 -0.000001333 -0.000002139 33 1 0.000000125 -0.000001496 0.000001432 34 1 0.000000265 -0.000002502 0.000000878 35 1 -0.000000156 0.000002077 -0.000002440 36 1 -0.000000079 0.000001584 -0.000002910 37 1 0.000000054 0.000000734 -0.000004096 38 1 -0.000000262 0.000001565 0.000001803 39 1 -0.000000374 0.000002944 0.000000645 40 1 0.000000191 -0.000001440 -0.000000842 41 1 -0.000000447 0.000003583 0.000000517 42 1 0.000000245 -0.000003015 0.000003419 43 1 0.000000516 -0.000003824 -0.000002014 44 1 -0.000000351 0.000001176 0.000006069 45 1 0.000000388 -0.000002627 -0.000001606 46 1 -0.000000183 0.000001907 -0.000000641 47 1 0.000000222 -0.000001328 -0.000001058 48 1 -0.000000365 0.000003246 -0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006069 RMS 0.000001642 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 0.000000029 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 80 DE= 8.19D-12 DEPred=-4.87D-12 R=-1.68D+00 Trust test=-1.68D+00 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00037 0.00198 0.00333 0.00372 0.00512 Eigenvalues --- 0.00529 0.00986 0.01263 0.01373 0.01485 Eigenvalues --- 0.01779 0.01829 0.01839 0.01959 0.02061 Eigenvalues --- 0.02111 0.02130 0.02149 0.02162 0.02170 Eigenvalues --- 0.02178 0.02190 0.02198 0.02222 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02338 Eigenvalues --- 0.02454 0.02505 0.02921 0.03781 0.04173 Eigenvalues --- 0.04759 0.04909 0.05178 0.05543 0.05594 Eigenvalues --- 0.05657 0.05782 0.05965 0.06149 0.06647 Eigenvalues --- 0.06816 0.07947 0.08913 0.09278 0.12400 Eigenvalues --- 0.13608 0.14830 0.14974 0.15907 0.15911 Eigenvalues --- 0.15984 0.16000 0.16006 0.16007 0.16009 Eigenvalues --- 0.16058 0.16112 0.16259 0.16422 0.17188 Eigenvalues --- 0.17827 0.18448 0.19715 0.20657 0.21760 Eigenvalues --- 0.22430 0.22544 0.22952 0.23460 0.23906 Eigenvalues --- 0.23974 0.24263 0.24594 0.24743 0.24971 Eigenvalues --- 0.25079 0.25783 0.25905 0.26264 0.26988 Eigenvalues --- 0.27502 0.28600 0.29292 0.30378 0.31694 Eigenvalues --- 0.32084 0.32840 0.33630 0.34363 0.34437 Eigenvalues --- 0.34509 0.34547 0.34624 0.34831 0.35181 Eigenvalues --- 0.35382 0.35397 0.35462 0.35481 0.35523 Eigenvalues --- 0.35587 0.35621 0.35871 0.35977 0.36371 Eigenvalues --- 0.38248 0.40831 0.41193 0.41766 0.42190 Eigenvalues --- 0.42841 0.43290 0.44620 0.45385 0.45604 Eigenvalues --- 0.46349 0.47023 0.47083 0.47536 0.47624 Eigenvalues --- 0.47708 0.48485 0.49884 0.51465 0.51948 Eigenvalues --- 0.53260 0.54532 0.55421 0.56583 0.61072 Eigenvalues --- 0.62729 0.65379 1.25370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.60129785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39138 0.60862 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 -0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 0.00000 -0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 -0.00000 0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 0.00000 -0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 -0.00000 0.00000 2.63803 R25 2.64011 0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 0.00000 -0.00000 0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 0.00000 -0.00000 0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 0.00000 1.90526 A27 2.14809 -0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 -0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 0.00000 0.00000 2.13459 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 0.00000 0.00000 -0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 -0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 -0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 -0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 -0.00000 0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 -0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 -0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 0.00000 -0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 -0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72555 -0.00000 -0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 -0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 -0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03299 0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 -0.00000 0.00000 0.00000 0.00000 -0.92453 D31 1.24660 0.00000 0.00000 0.00000 0.00000 1.24660 D32 -2.98885 -0.00000 0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 -0.00000 0.00000 0.00000 0.00000 -2.99463 D34 -0.82350 0.00000 0.00000 0.00000 0.00000 -0.82350 D35 1.22424 -0.00000 0.00000 0.00000 0.00000 1.22424 D36 1.17167 0.00000 0.00000 0.00000 0.00000 1.17167 D37 -2.94038 0.00000 0.00000 0.00000 0.00000 -2.94038 D38 -0.89264 0.00000 0.00000 0.00000 0.00000 -0.89264 D39 1.15747 0.00000 0.00000 -0.00000 0.00000 1.15747 D40 -0.92716 0.00000 0.00000 -0.00000 0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 0.00000 1.13004 D48 -3.09943 0.00000 0.00000 -0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 0.00000 0.04713 D50 1.12353 -0.00000 0.00000 -0.00000 0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 -0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 -0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 -0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 -0.00000 0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 -0.00000 0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 0.00000 0.00000 1.92719 D64 -1.24574 -0.00000 0.00000 0.00000 0.00000 -1.24574 D65 -2.17265 -0.00000 0.00000 0.00000 0.00000 -2.17265 D66 0.93760 0.00000 0.00000 0.00000 0.00000 0.93760 D67 -0.11051 -0.00000 0.00000 0.00000 0.00000 -0.11051 D68 2.99974 0.00000 0.00000 0.00000 0.00000 2.99975 D69 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 -0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 -0.00000 0.00000 0.00314 D79 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13868 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 0.00000 -0.00000 0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12048 -0.00000 -0.00001 -0.00000 -0.00001 -3.12049 D90 0.02144 -0.00000 -0.00001 -0.00000 -0.00001 0.02142 D91 0.02000 -0.00000 -0.00001 -0.00000 -0.00002 0.01999 D92 -3.12127 -0.00000 -0.00001 -0.00000 -0.00002 -3.12128 D93 -3.14144 0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D102 0.00200 -0.00000 -0.00000 0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 -3.13991 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 D107 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00003 D108 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.242123D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713803 2.562429 2 9 0 -3.569247 -1.143947 1.731357 3 9 0 -7.010176 -1.112388 -1.438985 4 8 0 -0.873666 0.291253 -1.258024 5 7 0 -2.131454 2.040657 0.731677 6 7 0 1.550468 -1.017450 0.229476 7 7 0 -1.824182 2.743497 -0.380984 8 7 0 -3.485716 3.761332 0.752619 9 7 0 8.661920 0.927592 -1.671000 10 6 0 -1.561455 -0.209445 -0.138604 11 6 0 -0.886589 -1.561879 0.255940 12 6 0 -1.438693 0.801551 1.026226 13 6 0 -3.038261 -0.457418 -0.476341 14 6 0 -0.805197 -2.513056 -0.941173 15 6 0 0.478580 -1.382904 0.865910 16 6 0 -3.968997 -0.908056 0.461436 17 6 0 -3.519367 -0.241679 -1.770110 18 6 0 2.652342 -0.968164 1.054882 19 6 0 -5.304113 -1.135599 0.170119 20 6 0 -4.850934 -0.455920 -2.113841 21 6 0 -3.122943 2.659242 1.391437 22 6 0 2.404349 -1.315429 2.360721 23 6 0 -5.722302 -0.899860 -1.131283 24 6 0 3.949161 -0.565487 0.491108 25 6 0 -2.666624 3.762961 -0.324967 26 6 0 5.113461 -0.519729 1.274020 27 6 0 4.034971 -0.215373 -0.865025 28 6 0 6.325594 -0.137011 0.724149 29 6 0 5.242152 0.168961 -1.426815 30 6 0 6.397464 0.210554 -0.633505 31 6 0 7.645505 0.605739 -1.205342 32 1 0 -1.526748 -2.011919 1.020664 33 1 0 -0.380787 1.026749 1.183406 34 1 0 -1.859955 0.400838 1.947999 35 1 0 -0.152252 -2.099680 -1.711239 36 1 0 -1.796764 -2.677405 -1.370562 37 1 0 -0.403626 -3.479068 -0.624225 38 1 0 -1.072799 1.246444 -1.314462 39 1 0 -2.815691 0.097120 -2.521987 40 1 0 -5.988985 -1.483999 0.933936 41 1 0 -5.210755 -0.284944 -3.122151 42 1 0 -3.536273 2.282173 2.316560 43 1 0 3.087457 -1.360536 3.196792 44 1 0 -2.681015 4.529527 -1.087723 45 1 0 5.079886 -0.786022 2.325159 46 1 0 3.137055 -0.249077 -1.471437 47 1 0 7.218679 -0.105808 1.339013 48 1 0 5.296472 0.437682 -2.476469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610611 4.273448 6.297596 0.000000 5 N 5.075418 3.634325 6.201242 2.932806 0.000000 6 N 2.562361 5.336959 8.722237 3.130780 4.812564 7 N 5.930099 4.755992 6.548417 2.772396 1.351449 8 N 7.155957 5.002667 6.401414 4.786119 2.189792 9 N 9.352613 12.863466 15.806010 9.565713 11.113446 10 C 3.861229 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672123 2.970090 6.386068 2.407791 1.449849 13 C 5.017568 2.372172 4.139056 2.420126 2.919244 14 C 3.916347 4.081280 6.380553 2.822983 5.029282 15 C 1.749924 4.146204 7.840102 3.023651 4.307095 16 C 5.229515 1.352089 3.591953 3.738444 3.484896 17 C 6.259358 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260726 9.980202 4.400954 5.660580 19 C 6.536791 2.333944 2.345295 4.868713 4.524347 20 C 7.405310 4.111162 2.355570 4.136345 4.661055 21 C 5.958788 3.844344 6.111225 4.205504 1.342007 22 C 1.711966 6.009106 10.154422 5.140246 5.872870 23 C 7.497864 3.590255 1.341071 4.994405 5.001145 24 C 3.979085 7.641943 11.141429 5.201262 6.619950 25 C 7.072237 5.396382 6.623935 4.017219 2.090271 26 C 4.702263 8.717123 12.437614 6.550926 7.703149 27 C 4.977246 8.088732 11.096367 4.950337 6.757509 28 C 6.077374 9.996813 13.545231 7.479423 8.732923 29 C 6.294723 9.451907 12.319154 6.119369 7.907743 30 C 6.767011 10.332597 13.496807 7.298346 8.829237 31 C 8.191564 11.724175 14.757898 8.525137 10.069755 32 H 2.767124 2.330292 6.076761 3.305078 4.107622 33 H 3.270279 3.895953 7.443229 2.597011 2.072897 34 H 3.416090 2.314082 6.347149 3.356093 2.059650 35 H 4.385221 4.943759 6.933974 2.538188 5.198794 36 H 4.784487 3.887813 5.443678 3.110902 5.176054 37 H 3.821723 4.585054 7.064809 3.852007 5.940642 38 H 5.207872 4.606869 6.389996 0.977358 2.436843 39 H 6.469667 4.494333 4.497723 2.325242 3.851213 40 H 6.938361 2.570340 2.609920 5.841463 5.229211 41 H 8.360997 5.195092 2.599159 4.755766 5.453669 42 H 5.866386 3.475895 6.139639 4.881689 2.131596 43 H 2.446067 6.819540 11.113695 6.185814 6.699399 44 H 8.005368 6.397225 7.120129 4.610692 3.131567 45 H 4.432918 8.676878 12.666685 7.031678 7.907763 46 H 4.909958 7.485531 10.183941 4.052577 6.152542 47 H 6.775320 10.844861 14.532405 8.508132 9.612552 48 H 7.118627 9.940237 12.447196 6.290997 8.248382 6 7 8 9 10 6 N 0.000000 7 N 5.089759 0.000000 8 N 6.962297 2.254271 0.000000 9 N 7.613656 10.720074 12.707048 0.000000 10 C 3.236111 2.974499 4.501570 10.399927 0.000000 11 C 2.497268 4.452080 5.944639 10.054083 1.562109 12 C 3.588684 2.428991 3.609082 10.455300 1.547260 13 C 4.676350 3.424754 4.416833 11.842284 1.535094 14 C 3.025957 5.383632 7.030082 10.099357 2.553951 15 C 1.299056 4.887192 6.495510 8.873632 2.558866 16 C 5.525420 4.317840 4.703353 12.940516 2.577666 17 C 5.504852 3.703323 4.731743 12.237678 2.548779 18 C 1.377625 5.989775 7.754693 6.865810 4.444789 19 C 6.855856 5.240327 5.256026 14.237154 3.867889 20 C 6.839912 4.732895 5.278791 13.590711 3.844864 21 C 6.058794 2.198944 1.324499 12.298786 3.606749 22 C 2.315191 6.470881 7.940552 7.774517 4.816370 23 C 7.399910 5.388167 5.502556 14.509883 4.332982 24 C 2.454883 6.711290 8.606227 5.395748 5.557894 25 C 6.398719 1.323689 1.353553 11.755298 4.127486 26 C 3.746160 7.843377 9.620041 4.833160 6.829808 27 C 2.830904 6.581708 8.659774 4.833696 5.643377 28 C 4.880748 8.714212 10.557447 3.511202 7.934427 29 C 4.216563 7.593094 9.686627 3.511404 6.934821 30 C 5.074061 8.606685 10.592762 2.591969 7.985343 31 C 6.468611 9.742923 11.734371 1.163411 9.304331 32 H 3.329295 4.966595 6.102445 10.940509 2.143366 33 H 2.969592 2.734580 4.159821 9.483038 2.160987 34 H 4.073800 3.303558 3.919816 11.139321 2.194416 35 H 2.799438 5.293514 7.178721 9.319637 2.834082 36 H 4.064423 5.510554 6.986974 11.066632 2.768378 37 H 3.256816 6.387289 7.988641 10.134027 3.502403 38 H 3.793481 1.917583 4.052117 9.746463 1.934177 39 H 5.279788 3.545461 4.959680 11.539039 2.710647 40 H 7.586651 6.078348 5.814872 15.074829 4.730523 41 H 7.581827 5.306066 5.861907 14.000971 4.714302 42 H 6.412360 3.228129 2.153226 12.904706 4.016951 43 H 3.359316 7.332651 8.684131 7.746326 5.836288 44 H 7.099959 2.103223 2.150471 11.915382 4.961059 45 H 4.111233 8.212604 9.824503 5.633536 7.107037 46 H 2.449645 5.895630 8.055488 5.652301 4.884056 47 H 5.847288 9.635884 11.396609 3.494429 8.904203 48 H 4.844801 7.772487 9.929777 3.495001 7.274307 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814835 4.491105 17 C 3.574819 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457497 5.915105 4.280830 2.221027 19 C 4.438874 4.407601 2.451923 4.834522 5.829651 20 C 4.749214 4.804648 2.442783 4.687744 6.175915 21 C 4.910040 2.533988 3.634465 6.129084 5.439310 22 C 3.914219 4.586006 6.197347 4.757941 2.438770 23 C 5.074128 5.089101 2.797995 5.178461 6.532461 24 C 4.942932 5.584273 7.054906 5.333702 3.585188 25 C 5.644457 3.479007 4.239413 6.575181 6.147391 26 C 6.174396 6.688640 8.337759 6.626533 4.732203 27 C 5.224117 5.879793 7.088038 5.358393 4.123977 28 C 7.366481 7.826640 9.445931 7.698511 5.979959 29 C 6.587028 7.145017 8.358289 6.633212 5.509672 30 C 7.549175 8.031770 9.460644 7.706558 6.310351 31 C 8.923595 9.356329 10.761255 9.011717 7.720725 32 H 1.094141 2.814853 2.634800 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150202 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133911 35 H 2.167550 4.191155 3.542745 1.090972 2.748348 36 H 2.172171 4.239805 2.696162 1.092973 3.443070 37 H 2.164153 4.703090 4.011676 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787452 3.751569 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147833 5.092879 3.427757 5.607730 6.468713 41 H 5.633869 5.711214 3.427796 5.397230 7.034108 42 H 5.103304 2.873507 3.943814 6.408261 5.626385 43 H 4.947948 5.465529 7.199441 5.796879 3.498536 44 H 6.490811 4.462057 5.036967 7.289592 6.982590 45 H 6.362581 6.833702 8.594224 6.948796 4.863917 46 H 4.571322 5.317857 6.258446 4.576913 3.717021 47 H 8.305935 8.710409 10.422282 8.681974 6.876317 48 H 7.049435 7.600244 8.617974 6.949414 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648152 6.826299 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782369 4.309045 6.828269 4.544220 4.997715 22 C 6.662790 7.301172 1.373794 8.015701 8.567356 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925620 7.810049 1.470282 9.276375 9.178204 25 C 4.912535 4.341975 7.251133 5.585459 5.076439 26 C 9.127000 9.158043 2.511219 10.493986 10.524772 27 C 8.142654 7.608410 2.482821 9.441231 8.976453 28 C 10.326767 10.156552 3.780605 11.685641 11.535626 29 C 9.464181 8.777853 3.762843 10.745966 10.135722 30 C 10.483973 9.991993 4.273869 11.806135 11.364947 31 C 11.830739 11.211220 5.702409 13.138370 12.574318 32 H 2.737852 3.859107 4.307596 3.969868 4.826641 33 H 4.140044 4.492533 3.632639 5.471896 5.749118 34 H 2.893291 4.121992 4.799234 4.169379 5.116496 35 H 4.550607 3.846179 4.098476 5.568719 4.994160 36 H 3.347449 3.009944 5.347787 4.129451 3.849080 37 H 4.527763 4.636980 4.296857 5.489773 5.580047 38 H 4.022890 2.899624 4.939126 5.077610 4.220349 39 H 3.352806 1.084095 6.620288 3.867722 2.148173 40 H 2.152978 3.867071 8.657554 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715681 4.803226 7.103202 4.406090 5.371586 43 H 7.581587 8.340988 2.220599 8.923553 9.593706 44 H 5.798802 4.892125 7.953620 6.368396 5.533186 45 H 9.239623 9.540162 2.745860 10.611024 10.882778 46 H 7.393661 6.663123 2.671015 8.644880 8.016447 47 H 11.250682 11.179926 4.655730 12.619315 12.558675 48 H 9.812808 8.870146 4.630147 11.038661 10.193128 21 22 23 24 25 21 C 0.000000 22 C 6.876661 0.000000 23 C 5.078187 8.854899 0.000000 24 C 7.824584 2.538564 9.812296 0.000000 25 C 2.091044 7.662749 5.632869 7.947959 0.000000 26 C 8.829382 3.025450 11.106023 1.403794 9.023741 27 C 8.036838 3.778160 9.784876 1.403225 7.812182 28 C 9.876191 4.409444 12.213777 2.425971 9.857505 29 C 9.171633 4.960037 11.020389 2.426864 8.756691 30 C 10.036663 5.219097 12.180703 2.803779 9.740250 31 C 11.265861 6.624003 13.452531 4.232337 10.820495 32 H 4.950258 4.211220 4.844608 5.688424 6.038152 33 H 3.198082 3.824768 6.131997 4.665077 3.871317 34 H 2.646750 4.615214 5.107986 6.066477 4.137748 35 H 6.410845 4.871563 5.727248 4.901599 6.527968 36 H 6.153632 5.781592 4.315874 6.398568 6.582419 37 H 7.009738 4.634217 5.932768 5.355341 7.593267 38 H 3.677088 5.671043 5.124261 5.635891 3.138827 39 H 4.687617 7.285942 3.372894 7.435120 4.276389 40 H 5.058650 8.515408 2.162745 9.990320 6.336679 41 H 5.779245 9.440000 2.145544 9.850807 5.539167 42 H 1.081145 6.945190 5.176067 8.214204 3.150664 43 H 7.614919 1.080595 9.826307 2.948790 8.471273 44 H 3.136799 8.480342 6.223309 8.509472 1.081494 45 H 8.945842 2.727643 11.342275 2.165853 9.366153 46 H 7.472746 4.044676 8.889737 2.147374 7.147974 47 H 10.705017 5.068022 13.198555 3.408812 10.745018 48 H 9.527989 5.902218 11.180873 3.410001 8.893668 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520931 8.394569 33 H 5.708464 5.023730 6.822081 6.258314 7.064844 34 H 7.066132 6.560715 8.293992 7.866579 8.653631 35 H 6.255858 4.668997 7.193447 5.858945 7.028333 36 H 7.707178 6.350300 8.764366 7.592846 8.719457 37 H 6.542115 5.514602 7.633470 6.769570 7.737455 38 H 6.934654 5.331812 7.797827 6.407200 7.572424 39 H 8.812583 7.055122 9.703366 8.132245 9.405395 40 H 11.149429 10.262815 12.389803 11.594993 12.599701 41 H 11.223675 9.517505 12.161548 10.599220 11.882324 42 H 9.151799 8.583936 10.278357 9.774419 10.567573 43 H 2.916968 4.325221 4.253998 5.325393 5.300532 44 H 9.582624 8.226065 10.304294 9.050199 10.063728 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384792 3.251648 0.000000 34 H 10.016952 2.606219 1.778850 0.000000 35 H 8.269235 3.059450 4.266821 4.749617 0.000000 36 H 9.998139 2.496746 4.716832 4.526856 1.776020 37 H 9.044991 2.473781 4.854940 4.877592 1.774120 38 H 8.742497 4.034330 2.601248 3.460971 3.493048 39 H 10.555988 4.319699 4.530222 4.581098 3.546427 40 H 13.958611 4.494194 6.149632 4.650787 6.437659 41 H 13.028849 5.806657 6.602042 6.115929 5.556292 42 H 11.842566 4.914953 3.580114 2.546625 6.846560 43 H 6.634819 5.143026 4.667073 5.398038 5.927126 44 H 11.047487 6.969085 4.766396 5.189974 7.122485 45 H 4.580813 6.844862 5.865892 7.050693 6.737468 46 H 4.596482 5.573979 4.588151 6.089749 3.781769 47 H 2.676233 8.956400 7.684971 9.113131 8.222542 48 H 2.676185 8.049025 6.780335 8.413781 6.059074 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990472 4.822311 0.000000 39 H 3.172063 4.712609 2.411791 0.000000 40 H 4.930481 6.132242 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768183 2.498500 4.300607 42 H 6.420138 7.187043 4.508409 5.357726 4.702286 43 H 6.815459 5.592496 6.667495 8.347236 9.355082 44 H 7.266483 8.339001 3.662841 4.660631 7.154877 45 H 8.032683 6.783824 7.431911 9.306713 11.177771 46 H 5.499957 4.866933 4.470357 6.054642 9.518164 47 H 9.758746 8.563453 8.810115 10.753468 13.285551 48 H 7.825650 7.159808 6.524720 8.119436 11.945093 41 42 43 44 45 41 H 0.000000 42 H 6.242881 0.000000 43 H 10.485526 7.610383 0.000000 44 H 5.806687 4.167878 9.291135 0.000000 45 H 11.654251 9.146151 2.249351 10.006719 0.000000 46 H 8.509528 8.080188 4.798975 7.538715 4.298494 47 H 13.207002 11.060155 4.700285 11.197291 2.451451 48 H 10.551820 10.217272 6.348167 9.072602 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741422 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2525294495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2783 1543. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3374 2809. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.85D-09 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000456 -0.000003143 -0.000002097 2 9 0.000000312 -0.000002326 -0.000000704 3 9 -0.000000148 0.000001434 -0.000000230 4 8 -0.000000211 0.000001481 0.000000610 5 7 -0.000000079 -0.000000949 0.000002975 6 7 0.000000071 -0.000000252 -0.000001377 7 7 -0.000000129 0.000000343 0.000003735 8 7 -0.000000098 -0.000001174 0.000005359 9 7 -0.000000303 0.000002401 0.000000001 10 6 -0.000000024 0.000000075 0.000000095 11 6 0.000000096 -0.000000377 -0.000001695 12 6 0.000000127 -0.000001368 0.000001302 13 6 -0.000000039 0.000000432 -0.000000018 14 6 -0.000000025 0.000001104 -0.000002859 15 6 0.000000184 -0.000001063 -0.000001652 16 6 0.000000076 -0.000000744 -0.000000525 17 6 -0.000000225 0.000001993 0.000000365 18 6 0.000000200 -0.000001205 -0.000001454 19 6 0.000000063 -0.000000472 -0.000000520 20 6 -0.000000295 0.000002356 0.000000265 21 6 0.000000099 -0.000001898 0.000003843 22 6 0.000000393 -0.000002816 -0.000001834 23 6 -0.000000129 0.000001101 -0.000000124 24 6 0.000000108 -0.000000447 -0.000001162 25 6 -0.000000171 0.000000265 0.000005057 26 6 0.000000194 -0.000001361 -0.000001269 27 6 -0.000000118 0.000001214 -0.000000733 28 6 0.000000105 -0.000000629 -0.000000970 29 6 -0.000000218 0.000001955 -0.000000437 30 6 -0.000000118 0.000001034 -0.000000560 31 6 -0.000000171 0.000001808 -0.000000265 32 1 0.000000246 -0.000001352 -0.000002130 33 1 0.000000125 -0.000001495 0.000001434 34 1 0.000000271 -0.000002494 0.000000870 35 1 -0.000000163 0.000002067 -0.000002435 36 1 -0.000000075 0.000001580 -0.000002909 37 1 0.000000062 0.000000724 -0.000004101 38 1 -0.000000246 0.000001540 0.000001806 39 1 -0.000000375 0.000002952 0.000000644 40 1 0.000000207 -0.000001438 -0.000000842 41 1 -0.000000446 0.000003583 0.000000518 42 1 0.000000250 -0.000003005 0.000003386 43 1 0.000000529 -0.000003814 -0.000002004 44 1 -0.000000364 0.000001217 0.000006056 45 1 0.000000369 -0.000002660 -0.000001586 46 1 -0.000000203 0.000001924 -0.000000647 47 1 0.000000204 -0.000001352 -0.000001065 48 1 -0.000000378 0.000003253 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006056 RMS 0.000001643 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 0.000000014 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 81 DE= -5.46D-12 DEPred=-5.24D-12 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00045 0.00198 0.00325 0.00358 0.00510 Eigenvalues --- 0.00528 0.00985 0.01256 0.01373 0.01483 Eigenvalues --- 0.01776 0.01824 0.01831 0.01958 0.02061 Eigenvalues --- 0.02111 0.02130 0.02150 0.02163 0.02170 Eigenvalues --- 0.02178 0.02190 0.02198 0.02222 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02287 0.02336 Eigenvalues --- 0.02454 0.02504 0.02916 0.03780 0.04125 Eigenvalues --- 0.04757 0.04906 0.05175 0.05543 0.05593 Eigenvalues --- 0.05657 0.05784 0.05966 0.06153 0.06646 Eigenvalues --- 0.06818 0.07945 0.08911 0.09277 0.12391 Eigenvalues --- 0.13596 0.14821 0.14965 0.15906 0.15907 Eigenvalues --- 0.15983 0.15999 0.16006 0.16007 0.16009 Eigenvalues --- 0.16058 0.16110 0.16254 0.16419 0.17189 Eigenvalues --- 0.17806 0.18425 0.19699 0.20659 0.21753 Eigenvalues --- 0.22427 0.22543 0.22965 0.23457 0.23906 Eigenvalues --- 0.23967 0.24260 0.24593 0.24742 0.24971 Eigenvalues --- 0.25078 0.25783 0.25908 0.26272 0.26996 Eigenvalues --- 0.27506 0.28609 0.29292 0.30318 0.31690 Eigenvalues --- 0.32089 0.32839 0.33631 0.34369 0.34437 Eigenvalues --- 0.34509 0.34548 0.34620 0.34831 0.35183 Eigenvalues --- 0.35381 0.35397 0.35460 0.35481 0.35522 Eigenvalues --- 0.35587 0.35618 0.35871 0.35976 0.36372 Eigenvalues --- 0.38256 0.40822 0.41205 0.41753 0.42180 Eigenvalues --- 0.42837 0.43290 0.44595 0.45363 0.45602 Eigenvalues --- 0.46344 0.47026 0.47078 0.47535 0.47624 Eigenvalues --- 0.47706 0.48484 0.49849 0.51471 0.51951 Eigenvalues --- 0.53255 0.54543 0.55410 0.56579 0.61062 Eigenvalues --- 0.62712 0.65393 1.25369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.86761127D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.54882990D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 -0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 -0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 -0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 0.00000 0.00000 -0.72555 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 0.00000 0.00000 0.03299 D20 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 -0.00000 0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 0.00000 -0.00000 -0.00000 1.22423 D36 1.17167 -0.00000 0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00000 -0.00000 -2.94039 D38 -0.89264 -0.00000 0.00000 -0.00000 -0.00000 -0.89265 D39 1.15747 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 -0.00001 -0.00001 1.92718 D64 -1.24574 -0.00000 0.00000 -0.00001 -0.00001 -1.24575 D65 -2.17265 -0.00000 0.00000 -0.00001 -0.00001 -2.17267 D66 0.93760 -0.00000 0.00000 -0.00001 -0.00001 0.93759 D67 -0.11051 -0.00000 0.00000 -0.00001 -0.00001 -0.11052 D68 2.99975 -0.00000 0.00000 -0.00001 -0.00001 2.99974 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12049 0.00000 0.00000 -0.00002 -0.00002 -3.12051 D90 0.02142 -0.00000 0.00000 -0.00002 -0.00002 0.02140 D91 0.01999 -0.00000 0.00000 -0.00002 -0.00002 0.01997 D92 -3.12128 -0.00000 0.00000 -0.00002 -0.00002 -3.12131 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00063 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 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=-1.287295D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713781 2.562430 2 9 0 -3.569250 -1.143961 1.731350 3 9 0 -7.010171 -1.112395 -1.439002 4 8 0 -0.873666 0.291269 -1.258015 5 7 0 -2.131468 2.040656 0.731692 6 7 0 1.550471 -1.017446 0.229474 7 7 0 -1.824194 2.743505 -0.380963 8 7 0 -3.485738 3.761324 0.752639 9 7 0 8.661934 0.927551 -1.671013 10 6 0 -1.561456 -0.209439 -0.138600 11 6 0 -0.886586 -1.561872 0.255938 12 6 0 -1.438702 0.801551 1.026236 13 6 0 -3.038261 -0.457415 -0.476342 14 6 0 -0.805192 -2.513044 -0.941178 15 6 0 0.478583 -1.382895 0.865908 16 6 0 -3.968997 -0.908062 0.461430 17 6 0 -3.519364 -0.241669 -1.770111 18 6 0 2.652345 -0.968155 1.054880 19 6 0 -5.304112 -1.135610 0.170107 20 6 0 -4.850929 -0.455914 -2.113847 21 6 0 -3.122963 2.659231 1.391452 22 6 0 2.404350 -1.315409 2.360722 23 6 0 -5.722298 -0.899863 -1.131294 24 6 0 3.949165 -0.565485 0.491104 25 6 0 -2.666642 3.762964 -0.324943 26 6 0 5.113459 -0.519698 1.274023 27 6 0 4.034984 -0.215410 -0.865038 28 6 0 6.325594 -0.136991 0.724151 29 6 0 5.242168 0.168913 -1.426830 30 6 0 6.397473 0.210534 -0.633513 31 6 0 7.645517 0.605708 -1.205353 32 1 0 -1.526743 -2.011918 1.020661 33 1 0 -0.380797 1.026754 1.183420 34 1 0 -1.859964 0.400832 1.948006 35 1 0 -0.152249 -2.099662 -1.711244 36 1 0 -1.796758 -2.677396 -1.370567 37 1 0 -0.403616 -3.479055 -0.624235 38 1 0 -1.072803 1.246459 -1.314448 39 1 0 -2.815687 0.097138 -2.521984 40 1 0 -5.988984 -1.484017 0.933920 41 1 0 -5.210748 -0.284932 -3.122157 42 1 0 -3.536294 2.282154 2.316570 43 1 0 3.087458 -1.360513 3.196793 44 1 0 -2.681034 4.529535 -1.087695 45 1 0 5.079877 -0.785959 2.325171 46 1 0 3.137072 -0.249135 -1.471456 47 1 0 7.218674 -0.105765 1.339020 48 1 0 5.296494 0.437603 -2.476492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753221 4.678896 0.000000 4 O 4.610602 4.273448 6.297596 0.000000 5 N 5.075404 3.634325 6.201241 2.932806 0.000000 6 N 2.562361 5.336964 8.722237 3.130783 4.812576 7 N 5.930084 4.755994 6.548417 2.772397 1.351449 8 N 7.155943 5.002666 6.401410 4.786119 2.189792 9 N 9.352613 12.863479 15.806014 9.565725 11.113483 10 C 3.861222 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392979 3.841130 12 C 3.672111 2.970091 6.386068 2.407791 1.449849 13 C 5.017565 2.372172 4.139056 2.420126 2.919243 14 C 3.916353 4.081276 6.380550 2.822985 5.029282 15 C 1.749924 4.146207 7.840103 3.023648 4.307096 16 C 5.229515 1.352089 3.591953 3.738443 3.484896 17 C 6.259355 3.616193 3.612967 2.746995 3.659820 18 C 2.537978 6.260732 9.980203 4.400952 5.660588 19 C 6.536792 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661053 21 C 5.958775 3.844343 6.111221 4.205503 1.342007 22 C 1.711966 6.009109 10.154423 5.140239 5.872866 23 C 7.497865 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641951 11.141430 5.201264 6.619966 25 C 7.072223 5.396383 6.623933 4.017219 2.090271 26 C 4.702262 8.717126 12.437612 6.550920 7.703148 27 C 4.977247 8.088746 11.096372 4.950354 6.757552 28 C 6.077374 9.996818 13.545231 7.479421 8.732932 29 C 6.294724 9.451922 12.319160 6.119386 7.907789 30 C 6.767011 10.332608 13.496809 7.298355 8.829267 31 C 8.191564 11.724187 14.757902 8.525147 10.069789 32 H 2.767125 2.330292 6.076764 3.305078 4.107621 33 H 3.270263 3.895954 7.443229 2.597011 2.072897 34 H 3.416079 2.314083 6.347149 3.356093 2.059650 35 H 4.385227 4.943755 6.933967 2.538190 5.198795 36 H 4.784492 3.887807 5.443674 3.110906 5.176054 37 H 3.821734 4.585051 7.064807 3.852008 5.940642 38 H 5.207860 4.606869 6.389996 0.977358 2.436844 39 H 6.469663 4.494334 4.497723 2.325242 3.851211 40 H 6.938363 2.570340 2.609920 5.841463 5.229211 41 H 8.360996 5.195092 2.599159 4.755766 5.453667 42 H 5.866375 3.475893 6.139634 4.881688 2.131596 43 H 2.446067 6.819543 11.113697 6.185806 6.699392 44 H 8.005353 6.397226 7.120127 4.610693 3.131567 45 H 4.432917 8.676876 12.666681 7.031665 7.907744 46 H 4.909959 7.485549 10.183949 4.052606 6.152603 47 H 6.775319 10.844865 14.532403 8.508126 9.612550 48 H 7.118627 9.940256 12.447203 6.291023 8.248444 6 7 8 9 10 6 N 0.000000 7 N 5.089770 0.000000 8 N 6.962310 2.254271 0.000000 9 N 7.613656 10.720112 12.707097 0.000000 10 C 3.236116 2.974500 4.501569 10.399940 0.000000 11 C 2.497268 4.452081 5.944638 10.054083 1.562109 12 C 3.588696 2.428991 3.609082 10.455327 1.547260 13 C 4.676352 3.424754 4.416831 11.842294 1.535094 14 C 3.025952 5.383634 7.030081 10.099347 2.553951 15 C 1.299056 4.887192 6.495511 8.873633 2.558866 16 C 5.525423 4.317841 4.703351 12.940526 2.577666 17 C 5.504852 3.703322 4.731739 12.237684 2.548778 18 C 1.377625 5.989780 7.754701 6.865810 4.444790 19 C 6.855859 5.240328 5.256024 14.237162 3.867889 20 C 6.839912 4.732894 5.278786 13.590715 3.844864 21 C 6.058807 2.198944 1.324499 12.298829 3.606748 22 C 2.315191 6.470873 7.940547 7.774517 4.816367 23 C 7.399911 5.388167 5.502552 14.509888 4.332982 24 C 2.454883 6.711304 8.606246 5.395748 5.557899 25 C 6.398730 1.323689 1.353553 11.755344 4.127486 26 C 3.746161 7.843373 9.620041 4.833161 6.829807 27 C 2.830905 6.581753 8.659825 4.833696 5.643394 28 C 4.880748 8.714218 10.557458 3.511202 7.934428 29 C 4.216564 7.593144 9.686684 3.511404 6.934839 30 C 5.074062 8.606714 10.592799 2.591969 7.985353 31 C 6.468612 9.742958 11.734415 1.163411 9.304342 32 H 3.329294 4.966595 6.102444 10.940508 2.143366 33 H 2.969607 2.734580 4.159821 9.483070 2.160987 34 H 4.073812 3.303558 3.919815 11.139348 2.194416 35 H 2.799434 5.293516 7.178720 9.319628 2.834081 36 H 4.064419 5.510556 6.986971 11.066623 2.768379 37 H 3.256807 6.387291 7.988639 10.134008 3.502403 38 H 3.793485 1.917584 4.052117 9.746483 1.934177 39 H 5.279788 3.545460 4.959676 11.539044 2.710647 40 H 7.586654 6.078349 5.814869 15.074837 4.730523 41 H 7.581826 5.306064 5.861902 14.000973 4.714302 42 H 6.412373 3.228129 2.153226 12.904749 4.016949 43 H 3.359316 7.332641 8.684124 7.746325 5.836284 44 H 7.099970 2.103223 2.150471 11.915430 4.961059 45 H 4.111233 8.212580 9.824480 5.633537 7.107028 46 H 2.449646 5.895697 8.055558 5.652301 4.884082 47 H 5.847289 9.635879 11.396608 3.494430 8.904201 48 H 4.844801 7.772556 9.929854 3.495001 7.274330 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070550 0.000000 15 C 1.505916 2.910926 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814832 4.491106 17 C 3.574819 3.638272 1.397084 3.634970 4.922862 18 C 3.676253 4.457504 5.915107 4.280828 2.221027 19 C 4.438874 4.407601 2.451923 4.834518 5.829652 20 C 4.749215 4.804647 2.442783 4.687742 6.175915 21 C 4.910039 2.533988 3.634462 6.129083 5.439311 22 C 3.914219 4.586002 6.197346 4.757944 2.438770 23 C 5.074129 5.089101 2.797995 5.178458 6.532462 24 C 4.942932 5.584287 7.054910 5.333697 3.585189 25 C 5.644457 3.479006 4.239413 6.575181 6.147392 26 C 6.174396 6.688640 8.337757 6.626535 4.732203 27 C 5.224117 5.879827 7.088049 5.358378 4.123977 28 C 7.366481 7.826647 9.445932 7.698510 5.979959 29 C 6.587028 7.145053 8.358302 6.633197 5.509673 30 C 7.549176 8.031793 9.460651 7.706550 6.310352 31 C 8.923595 9.356355 10.761264 9.011708 7.720726 32 H 1.094141 2.814852 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577936 34 H 2.768170 1.089816 2.828858 4.236815 3.133914 35 H 2.167550 4.191157 3.542741 1.090972 2.748348 36 H 2.172171 4.239804 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222966 2.410524 2.732880 3.787454 3.751567 39 H 3.767041 3.870679 2.131130 3.654324 4.951820 40 H 5.147833 5.092879 3.427757 5.607726 6.468715 41 H 5.633869 5.711213 3.427796 5.397229 7.034108 42 H 5.103303 2.873507 3.943810 6.408258 5.626388 43 H 4.947948 5.465524 7.199440 5.796883 3.498536 44 H 6.490811 4.462057 5.036967 7.289593 6.982590 45 H 6.362581 6.833687 8.594217 6.948805 4.863917 46 H 4.571323 5.317906 6.258464 4.576890 3.717022 47 H 8.305935 8.710408 10.422280 8.681977 6.876317 48 H 7.049436 7.600290 8.617992 6.949393 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648155 6.826298 0.000000 19 C 1.385344 2.783685 8.007251 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782367 4.309041 6.828279 4.544217 4.997711 22 C 6.662792 7.301170 1.373794 8.015703 8.567355 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925625 7.810050 1.470282 9.276379 9.178204 25 C 4.912534 4.341973 7.251139 5.585458 5.076437 26 C 9.127001 9.158040 2.511219 10.493987 10.524769 27 C 8.142666 7.608418 2.482822 9.441240 8.976459 28 C 10.326770 10.156550 3.780605 11.685644 11.535624 29 C 9.464194 8.777862 3.762843 10.745976 10.135729 30 C 10.483981 9.991996 4.273870 11.806142 11.364950 31 C 11.830748 11.211225 5.702409 13.138378 12.574322 32 H 2.737854 3.859110 4.307596 3.969871 4.826645 33 H 4.140044 4.492532 3.632648 5.471896 5.749117 34 H 2.893291 4.121991 4.799243 4.169380 5.116496 35 H 4.550603 3.846175 4.098475 5.568713 4.994155 36 H 3.347443 3.009945 5.347786 4.129444 3.849079 37 H 4.527761 4.636981 4.296853 5.489770 5.580047 38 H 4.022890 2.899623 4.939125 5.077611 4.220349 39 H 3.352806 1.084095 6.620285 3.867722 2.148173 40 H 2.152978 3.867071 8.657558 1.083442 3.411898 41 H 3.843479 2.165798 8.929874 3.401673 1.084156 42 H 3.715678 4.803221 7.103212 4.406086 5.371580 43 H 7.581588 8.340986 2.220599 8.923556 9.593705 44 H 5.798802 4.892124 7.953625 6.368396 5.533185 45 H 9.239619 9.540153 2.745860 10.611021 10.882771 46 H 7.393677 6.663137 2.671016 8.644892 8.016457 47 H 11.250682 11.179921 4.655730 12.619315 12.558671 48 H 9.812824 8.870159 4.630147 11.038674 10.193138 21 22 23 24 25 21 C 0.000000 22 C 6.876659 0.000000 23 C 5.078183 8.854900 0.000000 24 C 7.824603 2.538564 9.812297 0.000000 25 C 2.091044 7.662743 5.632867 7.947975 0.000000 26 C 8.829384 3.025449 11.106021 1.403794 9.023739 27 C 8.036885 3.778160 9.784882 1.403225 7.812231 28 C 9.876203 4.409443 12.213777 2.425971 9.857513 29 C 9.171685 4.960037 11.020396 2.426864 8.756747 30 C 10.036697 5.219097 12.180706 2.803780 9.740285 31 C 11.265901 6.624003 13.452535 4.232337 10.820537 32 H 4.950256 4.211220 4.844611 5.688424 6.038151 33 H 3.198083 3.824763 6.131997 4.665094 3.871317 34 H 2.646750 4.615213 5.107986 6.066491 4.137748 35 H 6.410844 4.871566 5.727242 4.901595 6.527969 36 H 6.153629 5.781594 4.315870 6.398564 6.582420 37 H 7.009737 4.634221 5.932766 5.355332 7.593267 38 H 3.677088 5.671034 5.124261 5.635896 3.138828 39 H 4.687614 7.285938 3.372894 7.435119 4.276387 40 H 5.058648 8.515412 2.162745 9.990325 6.336679 41 H 5.779240 9.439998 2.145544 9.850806 5.539164 42 H 1.081145 6.945190 5.176062 8.214224 3.150664 43 H 7.614914 1.080595 9.826308 2.948789 8.471263 44 H 3.136799 8.480335 6.223307 8.509488 1.081494 45 H 8.945823 2.727641 11.342271 2.165852 9.366128 46 H 7.472810 4.044677 8.889747 2.147374 7.148044 47 H 10.705018 5.068021 13.198553 3.408812 10.745014 48 H 9.528057 5.902218 11.180883 3.410001 8.893746 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141344 8.078519 7.520930 8.394568 33 H 5.708465 5.023771 6.822090 6.258357 7.064871 34 H 7.066135 6.560746 8.294001 7.866612 8.653654 35 H 6.255861 4.668982 7.193447 5.858930 7.028326 36 H 7.707180 6.350287 8.764366 7.592833 8.719450 37 H 6.542117 5.514575 7.633466 6.769543 7.737439 38 H 6.934647 5.331840 7.797826 6.407229 7.572439 39 H 8.812577 7.055130 9.703362 8.132253 9.405397 40 H 11.149431 10.262824 12.389807 11.595002 12.599708 41 H 11.223670 9.517509 12.161544 10.599224 11.882324 42 H 9.151804 8.583980 10.278371 9.774468 10.567607 43 H 2.916967 4.325221 4.253997 5.325393 5.300531 44 H 9.582619 8.226116 10.304300 9.050257 10.063764 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384822 3.251647 0.000000 34 H 10.016977 2.606217 1.778850 0.000000 35 H 8.269227 3.059450 4.266824 4.749618 0.000000 36 H 9.998131 2.496746 4.716834 4.526854 1.776020 37 H 9.044973 2.473781 4.854942 4.877592 1.774120 38 H 8.742515 4.034330 2.601247 3.460970 3.493049 39 H 10.555992 4.319702 4.530220 4.581097 3.546425 40 H 13.958619 4.494196 6.149633 4.650788 6.437653 41 H 13.028850 5.806661 6.602041 6.115929 5.556287 42 H 11.842606 4.914949 3.580115 2.546624 6.846558 43 H 6.634818 5.143027 4.667066 5.398036 5.927130 44 H 11.047530 6.969086 4.766396 5.189974 7.122487 45 H 4.580813 6.844863 5.865874 7.050682 6.737477 46 H 4.596481 5.573977 4.588210 6.089792 3.781743 47 H 2.676233 8.956400 7.684971 9.113133 8.222546 48 H 2.676185 8.049024 6.780390 8.413824 6.059053 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990476 4.822312 0.000000 39 H 3.172068 4.712610 2.411790 0.000000 40 H 4.930473 6.132239 6.056360 4.951074 0.000000 41 H 4.521867 6.288923 4.768182 2.498500 4.300607 42 H 6.420132 7.187040 4.508409 5.357721 4.702282 43 H 6.815462 5.592501 6.667485 8.347231 9.355086 44 H 7.266485 8.339002 3.662842 4.660629 7.154877 45 H 8.032690 6.783838 7.431892 9.306702 11.177770 46 H 5.499937 4.866892 4.470403 6.054656 9.518176 47 H 9.758749 8.563456 8.810108 10.753462 13.285553 48 H 7.825631 7.159771 6.524763 8.119450 11.945105 41 42 43 44 45 41 H 0.000000 42 H 6.242875 0.000000 43 H 10.485524 7.610381 0.000000 44 H 5.806685 4.167878 9.291125 0.000000 45 H 11.654242 9.146136 2.249349 10.006691 0.000000 46 H 8.509536 8.080247 4.798976 7.538788 4.298494 47 H 13.206996 11.060159 4.700283 11.197284 2.451451 48 H 10.551828 10.217336 6.348166 9.072685 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741426 0.0622863 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2521257516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2050. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 487 436. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2050. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1449 725. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000407 -0.000003130 -0.000002109 2 9 0.000000302 -0.000002291 -0.000000841 3 9 -0.000000144 0.000001433 -0.000000219 4 8 -0.000000150 0.000001464 0.000000567 5 7 0.000000171 -0.000001151 0.000002905 6 7 0.000000151 -0.000000204 -0.000001347 7 7 -0.000000214 0.000000431 0.000003684 8 7 0.000000023 -0.000001054 0.000005086 9 7 -0.000000235 0.000002432 -0.000000025 10 6 0.000000030 0.000000071 0.000000074 11 6 0.000000100 -0.000000378 -0.000001670 12 6 0.000000103 -0.000001362 0.000001333 13 6 -0.000000024 0.000000443 -0.000000010 14 6 -0.000000020 0.000001076 -0.000002862 15 6 0.000000199 -0.000001094 -0.000001598 16 6 0.000000074 -0.000000829 -0.000000226 17 6 -0.000000311 0.000001999 0.000000233 18 6 0.000000131 -0.000001204 -0.000001497 19 6 0.000000100 -0.000000464 -0.000000485 20 6 -0.000000306 0.000002348 0.000000280 21 6 -0.000000022 -0.000001750 0.000003837 22 6 0.000000428 -0.000002830 -0.000001872 23 6 -0.000000131 0.000001138 -0.000000252 24 6 0.000000094 -0.000000458 -0.000001134 25 6 -0.000000309 0.000000249 0.000005280 26 6 0.000000234 -0.000001367 -0.000001261 27 6 -0.000000109 0.000001225 -0.000000768 28 6 0.000000127 -0.000000640 -0.000000985 29 6 -0.000000195 0.000001971 -0.000000431 30 6 -0.000000061 0.000001053 -0.000000574 31 6 -0.000000342 0.000001752 -0.000000190 32 1 0.000000208 -0.000001336 -0.000002132 33 1 0.000000135 -0.000001496 0.000001428 34 1 0.000000247 -0.000002517 0.000000905 35 1 -0.000000151 0.000002080 -0.000002447 36 1 -0.000000094 0.000001581 -0.000002915 37 1 0.000000057 0.000000731 -0.000004094 38 1 -0.000000266 0.000001559 0.000001812 39 1 -0.000000364 0.000002943 0.000000647 40 1 0.000000191 -0.000001439 -0.000000831 41 1 -0.000000433 0.000003578 0.000000537 42 1 0.000000222 -0.000003062 0.000003498 43 1 0.000000517 -0.000003824 -0.000002009 44 1 -0.000000348 0.000001144 0.000006099 45 1 0.000000382 -0.000002660 -0.000001603 46 1 -0.000000205 0.000001932 -0.000000638 47 1 0.000000190 -0.000001359 -0.000001068 48 1 -0.000000390 0.000003263 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006099 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000028 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 82 DE= -2.41D-11 DEPred=-1.29D-12 R= 1.87D+01 Trust test= 1.87D+01 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00051 0.00201 0.00329 0.00366 0.00508 Eigenvalues --- 0.00526 0.00985 0.01255 0.01372 0.01484 Eigenvalues --- 0.01774 0.01826 0.01828 0.01958 0.02061 Eigenvalues --- 0.02111 0.02130 0.02150 0.02163 0.02170 Eigenvalues --- 0.02178 0.02190 0.02198 0.02222 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02287 0.02333 Eigenvalues --- 0.02454 0.02504 0.02918 0.03776 0.04061 Eigenvalues --- 0.04754 0.04901 0.05170 0.05541 0.05593 Eigenvalues --- 0.05658 0.05790 0.05967 0.06158 0.06646 Eigenvalues --- 0.06819 0.07946 0.08910 0.09276 0.12387 Eigenvalues --- 0.13569 0.14799 0.14965 0.15903 0.15909 Eigenvalues --- 0.15981 0.15999 0.16006 0.16007 0.16009 Eigenvalues --- 0.16058 0.16112 0.16256 0.16418 0.17189 Eigenvalues --- 0.17813 0.18429 0.19698 0.20652 0.21747 Eigenvalues --- 0.22425 0.22539 0.22937 0.23448 0.23903 Eigenvalues --- 0.23971 0.24258 0.24593 0.24735 0.24971 Eigenvalues --- 0.25080 0.25778 0.25911 0.26261 0.27002 Eigenvalues --- 0.27502 0.28615 0.29294 0.30347 0.31688 Eigenvalues --- 0.32094 0.32848 0.33630 0.34362 0.34436 Eigenvalues --- 0.34508 0.34548 0.34619 0.34830 0.35181 Eigenvalues --- 0.35382 0.35397 0.35460 0.35481 0.35523 Eigenvalues --- 0.35588 0.35619 0.35871 0.35978 0.36367 Eigenvalues --- 0.38263 0.40799 0.41169 0.41747 0.42183 Eigenvalues --- 0.42840 0.43286 0.44613 0.45368 0.45594 Eigenvalues --- 0.46347 0.47026 0.47089 0.47535 0.47623 Eigenvalues --- 0.47707 0.48484 0.49873 0.51479 0.51951 Eigenvalues --- 0.53253 0.54534 0.55410 0.56578 0.61059 Eigenvalues --- 0.62693 0.65363 1.25368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.13817563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.10701700D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008921 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 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 -0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 -0.00000 -0.00000 1.85445 A18 1.92018 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 -0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87694 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 -0.00000 0.00000 0.00000 0.00000 1.90527 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89932 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 -0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 -0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 -0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12542 A64 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09830 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 -0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 0.00000 -0.00001 -0.00001 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 0.00000 0.00000 -0.00001 -0.00001 3.14046 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72555 0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 -0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00001 0.00001 -3.12057 D22 0.00547 0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00001 0.00001 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00001 0.00001 -0.92453 D31 1.24660 0.00000 0.00000 0.00001 0.00001 1.24660 D32 -2.98885 0.00000 0.00000 0.00001 0.00001 -2.98884 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82350 0.00000 0.00000 0.00001 0.00001 -0.82350 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22424 D36 1.17167 0.00000 0.00000 0.00001 0.00001 1.17168 D37 -2.94039 0.00000 0.00000 0.00001 0.00001 -2.94038 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89264 D39 1.15748 -0.00000 0.00000 -0.00000 -0.00000 1.15747 D40 -0.92716 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15724 D54 1.12785 0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 -0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 -0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92718 0.00000 0.00000 0.00004 0.00004 1.92722 D64 -1.24575 0.00000 0.00000 0.00003 0.00003 -1.24571 D65 -2.17267 0.00000 0.00000 0.00004 0.00004 -2.17263 D66 0.93759 0.00000 0.00000 0.00003 0.00003 0.93762 D67 -0.11052 0.00000 0.00000 0.00004 0.00004 -0.11048 D68 2.99974 0.00000 0.00000 0.00003 0.00003 2.99977 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00001 0.00001 3.13868 D87 -3.14054 -0.00000 0.00000 -0.00001 -0.00001 -3.14055 D88 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12051 0.00000 0.00000 0.00011 0.00011 -3.12041 D90 0.02140 0.00000 0.00000 0.00011 0.00011 0.02151 D91 0.01997 0.00000 0.00000 0.00012 0.00012 0.02008 D92 -3.12131 0.00000 0.00000 0.00012 0.00012 -3.12119 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14101 0.00000 0.00000 0.00001 0.00001 -3.14101 D102 0.00199 0.00000 0.00000 0.00002 0.00002 0.00201 D103 0.00026 -0.00000 0.00000 0.00001 0.00001 0.00027 D104 -3.13992 0.00000 0.00000 0.00001 0.00001 -3.13990 D105 3.14126 -0.00000 0.00000 -0.00001 -0.00001 3.14125 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D107 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00003 D108 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 0.00000 0.00000 -0.00001 -0.00001 3.13987 D112 -0.00100 -0.00000 0.00000 -0.00001 -0.00001 -0.00101 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 -0.00001 -0.00001 3.14103 D120 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000596 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-1.826371D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713832 2.562435 2 9 0 -3.569243 -1.143915 1.731374 3 9 0 -7.010184 -1.112385 -1.438957 4 8 0 -0.873663 0.291220 -1.258041 5 7 0 -2.131430 2.040662 0.731640 6 7 0 1.550462 -1.017456 0.229488 7 7 0 -1.824157 2.743483 -0.381033 8 7 0 -3.485678 3.761348 0.752561 9 7 0 8.661890 0.927671 -1.670983 10 6 0 -1.561451 -0.209458 -0.138610 11 6 0 -0.886594 -1.561890 0.255951 12 6 0 -1.438677 0.801554 1.026205 13 6 0 -3.038261 -0.457425 -0.476338 14 6 0 -0.805207 -2.513083 -0.941149 15 6 0 0.478576 -1.382917 0.865920 16 6 0 -3.968996 -0.908041 0.461451 17 6 0 -3.519370 -0.241704 -1.770109 18 6 0 2.652338 -0.968179 1.054890 19 6 0 -5.304115 -1.135581 0.170142 20 6 0 -4.850939 -0.455943 -2.113831 21 6 0 -3.122912 2.659264 1.391395 22 6 0 2.404349 -1.315457 2.360727 23 6 0 -5.722307 -0.899861 -1.131263 24 6 0 3.949153 -0.565489 0.491118 25 6 0 -2.666591 3.762954 -0.325027 26 6 0 5.113477 -0.519836 1.274000 27 6 0 4.034935 -0.215254 -0.864986 28 6 0 6.325604 -0.137098 0.724132 29 6 0 5.242110 0.169102 -1.426774 30 6 0 6.397444 0.210592 -0.633491 31 6 0 7.645480 0.605800 -1.205327 32 1 0 -1.526757 -2.011917 1.020680 33 1 0 -0.380769 1.026746 1.183378 34 1 0 -1.859940 0.400858 1.947985 35 1 0 -0.152258 -2.099720 -1.711220 36 1 0 -1.796774 -2.677431 -1.370538 37 1 0 -0.403643 -3.479094 -0.624189 38 1 0 -1.072791 1.246411 -1.314491 39 1 0 -2.815694 0.097077 -2.521994 40 1 0 -5.988986 -1.483963 0.933966 41 1 0 -5.210763 -0.284981 -3.122143 42 1 0 -3.536240 2.282213 2.316525 43 1 0 3.087458 -1.360566 3.196797 44 1 0 -2.680979 4.529509 -1.087796 45 1 0 5.079926 -0.786234 2.325114 46 1 0 3.137001 -0.248879 -1.471376 47 1 0 7.218708 -0.105977 1.338972 48 1 0 5.296408 0.437919 -2.476404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753218 4.678896 0.000000 4 O 4.610627 4.273448 6.297596 0.000000 5 N 5.075445 3.634323 6.201245 2.932806 0.000000 6 N 2.562361 5.336950 8.722234 3.130775 4.812542 7 N 5.930126 4.755991 6.548420 2.772395 1.351449 8 N 7.155986 5.002666 6.401419 4.786119 2.189792 9 N 9.352614 12.863441 15.805998 9.565687 11.113374 10 C 3.861242 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369704 2.392980 3.841129 12 C 3.672148 2.970088 6.386069 2.407791 1.449849 13 C 5.017575 2.372172 4.139056 2.420126 2.919245 14 C 3.916336 4.081286 6.380557 2.822981 5.029282 15 C 1.749924 4.146200 7.840100 3.023656 4.307093 16 C 5.229518 1.352089 3.591953 3.738444 3.484897 17 C 6.259364 3.616193 3.612967 2.746995 3.659825 18 C 2.537978 6.260718 9.980201 4.400957 5.660570 19 C 6.536791 2.333944 2.345295 4.868713 4.524348 20 C 7.405314 4.111162 2.355570 4.136345 4.661059 21 C 5.958815 3.844342 6.111229 4.205504 1.342007 22 C 1.711966 6.009102 10.154421 5.140258 5.872882 23 C 7.497864 3.590256 1.341071 4.994405 5.001148 24 C 3.979086 7.641930 11.141425 5.201256 6.619922 25 C 7.072266 5.396381 6.623939 4.017218 2.090271 26 C 4.702264 8.717126 12.437620 6.550946 7.703179 27 C 4.977245 8.088698 11.096348 4.950288 6.757398 28 C 6.077376 9.996810 13.545235 7.479433 8.732932 29 C 6.294722 9.451871 12.319134 6.119320 7.907628 30 C 6.767011 10.332577 13.496797 7.298327 8.829180 31 C 8.191564 11.724152 14.757887 8.525113 10.069689 32 H 2.767122 2.330293 6.076755 3.305077 4.107623 33 H 3.270309 3.895951 7.443230 2.597011 2.072898 34 H 3.416112 2.314079 6.347149 3.356094 2.059650 35 H 4.385210 4.943764 6.933982 2.538187 5.198793 36 H 4.784478 3.887824 5.443684 3.110896 5.176055 37 H 3.821702 4.585059 7.064810 3.852006 5.940641 38 H 5.207894 4.606868 6.389996 0.977358 2.436843 39 H 6.469675 4.494334 4.497723 2.325243 3.851217 40 H 6.938359 2.570340 2.609920 5.841463 5.229212 41 H 8.361000 5.195092 2.599159 4.755767 5.453673 42 H 5.866412 3.475894 6.139644 4.881689 2.131596 43 H 2.446068 6.819536 11.113693 6.185827 6.699413 44 H 8.005397 6.397223 7.120133 4.610690 3.131567 45 H 4.432922 8.676899 12.666702 7.031723 7.907853 46 H 4.909954 7.485479 10.183911 4.052486 6.152368 47 H 6.775322 10.844869 14.532416 8.508156 9.612595 48 H 7.118625 9.940189 12.447166 6.290923 8.248218 6 7 8 9 10 6 N 0.000000 7 N 5.089739 0.000000 8 N 6.962275 2.254271 0.000000 9 N 7.613653 10.719996 12.706955 0.000000 10 C 3.236102 2.974498 4.501570 10.399900 0.000000 11 C 2.497268 4.452079 5.944638 10.054080 1.562109 12 C 3.588664 2.428991 3.609082 10.455247 1.547260 13 C 4.676344 3.424755 4.416835 11.842263 1.535094 14 C 3.025965 5.383630 7.030083 10.099374 2.553951 15 C 1.299056 4.887192 6.495508 8.873631 2.558867 16 C 5.525413 4.317840 4.703354 12.940494 2.577667 17 C 5.504850 3.703326 4.731747 12.237661 2.548779 18 C 1.377625 5.989768 7.754681 6.865810 4.444786 19 C 6.855851 5.240328 5.256029 14.237136 3.867889 20 C 6.839910 4.732899 5.278796 13.590697 3.844865 21 C 6.058772 2.198944 1.324499 12.298704 3.606749 22 C 2.315191 6.470896 7.940565 7.774518 4.816377 23 C 7.399907 5.388169 5.502560 14.509868 4.332982 24 C 2.454882 6.711263 8.606195 5.395748 5.557884 25 C 6.398698 1.323689 1.353552 11.755207 4.127486 26 C 3.746159 7.843414 9.620078 4.833160 6.829822 27 C 2.830903 6.581587 8.659645 4.833696 5.643332 28 C 4.880747 8.714226 10.557459 3.511202 7.934431 29 C 4.216561 7.592967 9.686487 3.511404 6.934776 30 C 5.074059 8.606625 10.592692 2.591969 7.985322 31 C 6.468609 9.742852 11.734287 1.163411 9.304306 32 H 3.329296 4.966595 6.102446 10.940509 2.143366 33 H 2.969565 2.734581 4.159821 9.482978 2.160987 34 H 4.073780 3.303558 3.919816 11.139271 2.194416 35 H 2.799446 5.293511 7.178721 9.319652 2.834082 36 H 4.064430 5.510551 6.986975 11.066647 2.768378 37 H 3.256832 6.387288 7.988641 10.134063 3.502403 38 H 3.793470 1.917582 4.052116 9.746419 1.934177 39 H 5.279787 3.545466 4.959685 11.539023 2.710647 40 H 7.586646 6.078349 5.814873 15.074810 4.730523 41 H 7.581827 5.306070 5.861914 14.000960 4.714302 42 H 6.412337 3.228129 2.153226 12.904626 4.016952 43 H 3.359316 7.332669 8.684147 7.746328 5.836296 44 H 7.099939 2.103223 2.150471 11.915285 4.961058 45 H 4.111232 8.212703 9.824612 5.633536 7.107073 46 H 2.449643 5.895436 8.055290 5.652302 4.883981 47 H 5.847287 9.635935 11.396664 3.494429 8.904221 48 H 4.844799 7.772300 9.929574 3.495001 7.274242 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.527006 2.530085 0.000000 14 C 1.531157 3.906224 3.070555 0.000000 15 C 1.505916 2.910922 3.876381 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814840 4.491102 17 C 3.574817 3.638275 1.397084 3.634971 4.922863 18 C 3.676253 4.457487 5.915103 4.280832 2.221027 19 C 4.438873 4.407601 2.451923 4.834527 5.829648 20 C 4.749213 4.804650 2.442783 4.687745 6.175915 21 C 4.910040 2.533988 3.634466 6.129086 5.439307 22 C 3.914219 4.586015 6.197350 4.757935 2.438770 23 C 5.074127 5.089102 2.797996 5.178465 6.532460 24 C 4.942931 5.584250 7.054899 5.333709 3.585188 25 C 5.644456 3.479007 4.239414 6.575180 6.147391 26 C 6.174395 6.688662 8.337770 6.626518 4.732203 27 C 5.224115 5.879706 7.088004 5.358432 4.123975 28 C 7.366480 7.826645 9.445935 7.698502 5.979959 29 C 6.587026 7.144930 8.358254 6.633249 5.509670 30 C 7.549173 8.031726 9.460627 7.706571 6.310349 31 C 8.923592 9.356280 10.761235 9.011733 7.720724 32 H 1.094141 2.814855 2.634796 2.149553 2.107356 33 H 2.795893 1.092971 3.466942 4.150199 2.577931 34 H 2.768169 1.089816 2.828857 4.236816 3.133907 35 H 2.167550 4.191153 3.542750 1.090972 2.748347 36 H 2.172171 4.239805 2.696165 1.092973 3.443070 37 H 2.164153 4.703089 4.011677 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787451 3.751573 39 H 3.767038 3.870682 2.131130 3.654321 4.951824 40 H 5.147833 5.092878 3.427757 5.607737 6.468709 41 H 5.633867 5.711215 3.427796 5.397230 7.034109 42 H 5.103305 2.873508 3.943816 6.408264 5.626382 43 H 4.947948 5.465541 7.199445 5.796873 3.498536 44 H 6.490810 4.462057 5.036968 7.289590 6.982590 45 H 6.362580 6.833770 8.594254 6.948760 4.863918 46 H 4.571320 5.317720 6.258390 4.576981 3.717017 47 H 8.305933 8.710439 10.422297 8.681954 6.876317 48 H 7.049433 7.600123 8.617923 6.949469 6.139876 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648147 6.826300 0.000000 19 C 1.385344 2.783685 8.007244 0.000000 20 C 2.759401 1.391805 8.161027 2.425656 0.000000 21 C 3.782370 4.309049 6.828257 4.544222 4.997720 22 C 6.662790 7.301177 1.373794 8.015699 8.567359 23 C 2.368734 2.386257 8.655554 1.387120 1.386284 24 C 7.925611 7.810046 1.470282 9.276368 9.178202 25 C 4.912535 4.341979 7.251124 5.585460 5.076444 26 C 9.127007 9.158057 2.511220 10.493992 10.524784 27 C 8.142623 7.608382 2.482821 9.441205 8.976431 28 C 10.326769 10.156559 3.780606 11.685642 11.535632 29 C 9.464149 8.777823 3.762843 10.745939 10.135698 30 C 10.483956 9.991980 4.273869 11.806121 11.364938 31 C 11.830719 11.211205 5.702408 13.138353 12.574306 32 H 2.737848 3.859101 4.307597 3.969863 4.826635 33 H 4.140043 4.492535 3.632627 5.471895 5.749120 34 H 2.893289 4.121992 4.799222 4.169378 5.116497 35 H 4.550614 3.846184 4.098477 5.568727 4.994167 36 H 3.347457 3.009943 5.347789 4.129460 3.849080 37 H 4.527766 4.636979 4.296862 5.489776 5.580046 38 H 4.022890 2.899625 4.939126 5.077610 4.220351 39 H 3.352806 1.084095 6.620291 3.867722 2.148174 40 H 2.152979 3.867071 8.657548 1.083442 3.411898 41 H 3.843479 2.165798 8.929878 3.401673 1.084156 42 H 3.715683 4.803230 7.103188 4.406093 5.371591 43 H 7.581586 8.340994 2.220599 8.923551 9.593710 44 H 5.798802 4.892129 7.953612 6.368398 5.533191 45 H 9.239646 9.540191 2.745861 10.611043 10.882803 46 H 7.393612 6.663074 2.671013 8.644839 8.016408 47 H 11.250692 11.179943 4.655731 12.619324 12.558690 48 H 9.812762 8.870100 4.630147 11.038622 10.193090 21 22 23 24 25 21 C 0.000000 22 C 6.876672 0.000000 23 C 5.078191 8.854899 0.000000 24 C 7.824553 2.538565 9.812291 0.000000 25 C 2.091044 7.662765 5.632872 7.947929 0.000000 26 C 8.829414 3.025453 11.106031 1.403794 9.023781 27 C 8.036721 3.778159 9.784854 1.403225 7.812051 28 C 9.876200 4.409446 12.213781 2.425970 9.857520 29 C 9.171509 4.960037 11.020365 2.426864 8.756550 30 C 10.036600 5.219098 12.180692 2.803779 9.740182 31 C 11.265786 6.624004 13.452517 4.232337 10.820414 32 H 4.950260 4.211220 4.844602 5.688425 6.038152 33 H 3.198083 3.824781 6.131998 4.665047 3.871318 34 H 2.646751 4.615219 5.107986 6.066453 4.137748 35 H 6.410845 4.871556 5.727256 4.901605 6.527967 36 H 6.153635 5.781587 4.315879 6.398573 6.582418 37 H 7.009739 4.634206 5.932769 5.355356 7.593266 38 H 3.677087 5.671058 5.124261 5.635879 3.138825 39 H 4.687622 7.285950 3.372894 7.435119 4.276394 40 H 5.058652 8.515404 2.162745 9.990312 6.336680 41 H 5.779250 9.440004 2.145544 9.850807 5.539174 42 H 1.081145 6.945199 5.176072 8.214173 3.150664 43 H 7.614933 1.080595 9.826307 2.948790 8.471291 44 H 3.136798 8.480359 6.223312 8.509443 1.081494 45 H 8.945939 2.727647 11.342296 2.165852 9.366263 46 H 7.472567 4.044673 8.889701 2.147374 7.147768 47 H 10.705064 5.068025 13.198567 3.408811 10.745075 48 H 9.527811 5.902217 11.180837 3.410001 8.893459 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789009 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810520 6.141348 8.078518 7.520933 8.394569 33 H 5.708491 5.023625 6.822087 6.258212 7.064793 34 H 7.066149 6.560637 8.293994 7.866500 8.653590 35 H 6.255840 4.669038 7.193436 5.858982 7.028346 36 H 7.707163 6.350333 8.764357 7.592878 8.719468 37 H 6.542090 5.514672 7.633457 6.769638 7.737484 38 H 6.934683 5.331734 7.797841 6.407119 7.572390 39 H 8.812599 7.055094 9.703376 8.132214 9.405384 40 H 11.149433 10.262790 12.389803 11.594966 12.599687 41 H 11.223687 9.517486 12.161557 10.599199 11.882317 42 H 9.151827 8.583825 10.278363 9.774301 10.567511 43 H 2.916972 4.325221 4.254002 5.325393 5.300533 44 H 9.582667 8.225930 10.304311 9.050050 10.063657 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384735 3.251650 0.000000 34 H 10.016905 2.606221 1.778850 0.000000 35 H 8.269249 3.059450 4.266815 4.749616 0.000000 36 H 9.998153 2.496747 4.716830 4.526859 1.776020 37 H 9.045024 2.473780 4.854937 4.877592 1.774120 38 H 8.742456 4.034329 2.601249 3.460971 3.493046 39 H 10.555974 4.319694 4.530224 4.581099 3.546430 40 H 13.958594 4.494190 6.149632 4.650786 6.437667 41 H 13.028839 5.806651 6.602044 6.115930 5.556298 42 H 11.842494 4.914955 3.580114 2.546626 6.846561 43 H 6.634821 5.143026 4.667088 5.398045 5.927119 44 H 11.047400 6.969085 4.766397 5.189974 7.122483 45 H 4.580812 6.844859 5.865973 7.050755 6.737431 46 H 4.596482 5.573982 4.587989 6.089631 3.781846 47 H 2.676232 8.956398 7.685006 9.113156 8.222519 48 H 2.676184 8.049029 6.780196 8.413673 6.059132 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990468 4.822310 0.000000 39 H 3.172056 4.712606 2.411793 0.000000 40 H 4.930492 6.132247 6.056359 4.951074 0.000000 41 H 4.521864 6.288921 4.768184 2.498500 4.300606 42 H 6.420143 7.187045 4.508409 5.357730 4.702288 43 H 6.815453 5.592484 6.667512 8.347245 9.355077 44 H 7.266480 8.338999 3.662839 4.660635 7.154878 45 H 8.032650 6.783760 7.431978 9.306745 11.177787 46 H 5.500015 4.867049 4.470218 6.054590 9.518127 47 H 9.758726 8.563419 8.810151 10.753489 13.285558 48 H 7.825699 7.159907 6.524599 8.119387 11.945056 41 42 43 44 45 41 H 0.000000 42 H 6.242886 0.000000 43 H 10.485531 7.610394 0.000000 44 H 5.806694 4.167878 9.291156 0.000000 45 H 11.654275 9.146243 2.249358 10.006833 0.000000 46 H 8.509494 8.080022 4.798972 7.538502 4.298493 47 H 13.207018 11.060197 4.700290 11.197353 2.451452 48 H 10.551786 10.217106 6.348166 9.072378 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478873 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741414 0.0622869 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2534210816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000000 0.000004 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 995. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1636 1437. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3528 232. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000505 -0.000003187 -0.000002099 2 9 0.000000266 -0.000002336 -0.000000727 3 9 -0.000000176 0.000001434 -0.000000241 4 8 -0.000000259 0.000001489 0.000000628 5 7 -0.000000072 -0.000001006 0.000002931 6 7 -0.000000024 -0.000000313 -0.000001329 7 7 -0.000000168 0.000000375 0.000003829 8 7 -0.000000048 -0.000001134 0.000005299 9 7 -0.000000361 0.000002390 0.000000021 10 6 -0.000000020 0.000000104 0.000000120 11 6 0.000000123 -0.000000387 -0.000001660 12 6 0.000000133 -0.000001335 0.000001272 13 6 -0.000000075 0.000000421 -0.000000035 14 6 -0.000000030 0.000001121 -0.000002869 15 6 0.000000205 -0.000000996 -0.000001759 16 6 0.000000147 -0.000000722 -0.000000500 17 6 -0.000000228 0.000001993 0.000000373 18 6 0.000000268 -0.000001223 -0.000001427 19 6 0.000000028 -0.000000476 -0.000000548 20 6 -0.000000268 0.000002365 0.000000262 21 6 0.000000127 -0.000001936 0.000003864 22 6 0.000000388 -0.000002772 -0.000001855 23 6 -0.000000107 0.000001095 -0.000000093 24 6 0.000000087 -0.000000469 -0.000001136 25 6 -0.000000187 0.000000247 0.000005026 26 6 0.000000151 -0.000001360 -0.000001308 27 6 -0.000000143 0.000001223 -0.000000700 28 6 0.000000039 -0.000000634 -0.000000909 29 6 -0.000000249 0.000001933 -0.000000457 30 6 -0.000000144 0.000001028 -0.000000560 31 6 0.000000009 0.000001851 -0.000000347 32 1 0.000000278 -0.000001377 -0.000002126 33 1 0.000000127 -0.000001492 0.000001442 34 1 0.000000274 -0.000002487 0.000000852 35 1 -0.000000164 0.000002064 -0.000002437 36 1 -0.000000076 0.000001581 -0.000002910 37 1 0.000000066 0.000000716 -0.000004110 38 1 -0.000000238 0.000001529 0.000001805 39 1 -0.000000359 0.000002969 0.000000653 40 1 0.000000214 -0.000001442 -0.000000830 41 1 -0.000000452 0.000003585 0.000000520 42 1 0.000000231 -0.000003020 0.000003417 43 1 0.000000531 -0.000003804 -0.000001981 44 1 -0.000000369 0.000001230 0.000006062 45 1 0.000000381 -0.000002645 -0.000001563 46 1 -0.000000196 0.000001903 -0.000000663 47 1 0.000000209 -0.000001340 -0.000001056 48 1 -0.000000373 0.000003245 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006062 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000035 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 83 DE= 3.87D-11 DEPred=-1.83D-11 R=-2.12D+00 Trust test=-2.12D+00 RLast= 2.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00040 0.00197 0.00333 0.00376 0.00509 Eigenvalues --- 0.00529 0.00987 0.01258 0.01373 0.01484 Eigenvalues --- 0.01775 0.01827 0.01838 0.01958 0.02061 Eigenvalues --- 0.02110 0.02130 0.02150 0.02163 0.02171 Eigenvalues --- 0.02178 0.02191 0.02198 0.02223 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02287 0.02334 Eigenvalues --- 0.02454 0.02505 0.02923 0.03782 0.04157 Eigenvalues --- 0.04758 0.04908 0.05179 0.05544 0.05594 Eigenvalues --- 0.05658 0.05793 0.05970 0.06171 0.06653 Eigenvalues --- 0.06823 0.07951 0.08911 0.09277 0.12399 Eigenvalues --- 0.13557 0.14803 0.14963 0.15902 0.15910 Eigenvalues --- 0.15982 0.15999 0.16006 0.16007 0.16009 Eigenvalues --- 0.16058 0.16113 0.16259 0.16417 0.17187 Eigenvalues --- 0.17824 0.18443 0.19694 0.20653 0.21747 Eigenvalues --- 0.22426 0.22542 0.22969 0.23456 0.23906 Eigenvalues --- 0.23972 0.24260 0.24592 0.24741 0.24972 Eigenvalues --- 0.25081 0.25783 0.25916 0.26265 0.27017 Eigenvalues --- 0.27518 0.28624 0.29298 0.30365 0.31689 Eigenvalues --- 0.32090 0.32842 0.33635 0.34369 0.34436 Eigenvalues --- 0.34511 0.34550 0.34624 0.34831 0.35182 Eigenvalues --- 0.35382 0.35397 0.35460 0.35481 0.35524 Eigenvalues --- 0.35592 0.35622 0.35873 0.35980 0.36373 Eigenvalues --- 0.38246 0.40814 0.41189 0.41758 0.42187 Eigenvalues --- 0.42840 0.43289 0.44614 0.45367 0.45591 Eigenvalues --- 0.46346 0.47026 0.47093 0.47535 0.47622 Eigenvalues --- 0.47705 0.48487 0.49884 0.51478 0.51946 Eigenvalues --- 0.53256 0.54549 0.55419 0.56578 0.61061 Eigenvalues --- 0.62678 0.65369 1.25365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.57823986D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37628 0.62372 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 -0.00000 0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 0.00000 0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 -0.00000 0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04852 0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 -0.00000 0.00000 -0.00000 2.64954 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 -0.00000 0.00000 2.69958 A1 1.56321 0.00000 -0.00000 0.00000 0.00000 1.56321 A2 1.86956 0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 0.00000 1.95681 A7 1.79363 0.00000 -0.00000 0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 -0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85445 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 0.00000 1.87149 A21 1.94720 0.00000 -0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 -0.00000 1.89190 A23 1.87694 -0.00000 -0.00000 0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 0.00000 1.94532 A26 1.90527 0.00000 -0.00000 0.00000 -0.00000 1.90527 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89932 -0.00000 -0.00000 0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 -0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 0.00000 0.00000 2.12927 A63 2.12542 -0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 0.00000 -0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09830 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09963 0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14046 -0.00000 0.00001 -0.00000 0.00001 3.14047 D5 -2.80481 0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 0.00000 0.00000 -0.72555 D7 1.39688 -0.00000 -0.00000 0.00000 -0.00000 1.39688 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 0.00000 -0.00000 2.12778 D14 -2.06823 0.00000 -0.00000 0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 0.00000 -0.00000 -0.01046 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 -0.00000 0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 -0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00001 0.00000 -0.00000 -0.92453 D31 1.24660 0.00000 -0.00001 0.00000 -0.00001 1.24660 D32 -2.98884 -0.00000 -0.00001 0.00000 -0.00001 -2.98885 D33 -2.99463 -0.00000 -0.00001 0.00000 -0.00000 -2.99463 D34 -0.82350 0.00000 -0.00001 0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00001 0.00000 -0.00000 1.22424 D36 1.17168 -0.00000 -0.00001 0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 -0.00001 0.00000 -0.00001 -2.94038 D38 -0.89264 -0.00000 -0.00001 0.00000 -0.00001 -0.89264 D39 1.15747 -0.00000 0.00000 -0.00000 0.00000 1.15747 D40 -0.92716 -0.00000 0.00000 -0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 -0.00000 0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 -0.00000 0.00000 -0.00000 -0.98932 D53 2.15724 -0.00000 -0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 -0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 -0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06324 -0.00000 -0.00000 0.00000 -0.00000 -3.06324 D57 -1.07253 0.00000 -0.00000 0.00000 -0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 -0.00000 1.01956 D60 -3.11782 0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02573 0.00000 -0.00000 0.00000 -0.00000 -1.02574 D63 1.92722 -0.00000 -0.00002 0.00000 -0.00002 1.92720 D64 -1.24571 -0.00000 -0.00002 0.00000 -0.00002 -1.24573 D65 -2.17263 -0.00000 -0.00002 0.00000 -0.00002 -2.17265 D66 0.93762 -0.00000 -0.00002 0.00000 -0.00002 0.93760 D67 -0.11048 -0.00000 -0.00002 0.00000 -0.00002 -0.11050 D68 2.99977 -0.00000 -0.00002 0.00000 -0.00002 2.99975 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13868 0.00000 -0.00001 0.00000 -0.00001 3.13868 D87 -3.14055 0.00000 0.00001 -0.00000 0.00001 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12041 -0.00000 -0.00007 -0.00000 -0.00007 -3.12047 D90 0.02151 -0.00000 -0.00007 -0.00000 -0.00007 0.02144 D91 0.02008 -0.00000 -0.00007 -0.00000 -0.00007 0.02001 D92 -3.12119 -0.00000 -0.00007 -0.00000 -0.00007 -3.12126 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D102 0.00201 -0.00000 -0.00001 0.00000 -0.00001 0.00200 D103 0.00027 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13990 -0.00000 -0.00001 -0.00000 -0.00001 -3.13991 D105 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13987 -0.00000 0.00001 0.00000 0.00001 3.13988 D112 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 0.00000 -0.00000 -0.00078 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000364 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.115787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713806 2.562431 2 9 0 -3.569247 -1.143942 1.731360 3 9 0 -7.010177 -1.112387 -1.438982 4 8 0 -0.873665 0.291247 -1.258026 5 7 0 -2.131450 2.040657 0.731670 6 7 0 1.550467 -1.017452 0.229479 7 7 0 -1.824176 2.743495 -0.380992 8 7 0 -3.485710 3.761335 0.752608 9 7 0 8.661914 0.927605 -1.670999 10 6 0 -1.561454 -0.209448 -0.138604 11 6 0 -0.886589 -1.561881 0.255943 12 6 0 -1.438690 0.801551 1.026223 13 6 0 -3.038261 -0.457420 -0.476340 14 6 0 -0.805199 -2.513061 -0.941168 15 6 0 0.478580 -1.382906 0.865912 16 6 0 -3.968997 -0.908053 0.461439 17 6 0 -3.519367 -0.241683 -1.770110 18 6 0 2.652342 -0.968167 1.054884 19 6 0 -5.304114 -1.135596 0.170122 20 6 0 -4.850934 -0.455924 -2.113840 21 6 0 -3.122939 2.659245 1.391429 22 6 0 2.404349 -1.315432 2.360723 23 6 0 -5.722302 -0.899860 -1.131280 24 6 0 3.949159 -0.565487 0.491110 25 6 0 -2.666617 3.762959 -0.324978 26 6 0 5.113464 -0.519749 1.274015 27 6 0 4.034964 -0.215350 -0.865018 28 6 0 6.325596 -0.137028 0.724145 29 6 0 5.242144 0.168988 -1.426808 30 6 0 6.397460 0.210560 -0.633503 31 6 0 7.645500 0.605749 -1.205341 32 1 0 -1.526749 -2.011919 1.020668 33 1 0 -0.380784 1.026748 1.183402 34 1 0 -1.859953 0.400841 1.947998 35 1 0 -0.152253 -2.099687 -1.711235 36 1 0 -1.796766 -2.677410 -1.370556 37 1 0 -0.403629 -3.479073 -0.624218 38 1 0 -1.072797 1.246438 -1.314466 39 1 0 -2.815691 0.097113 -2.521988 40 1 0 -5.988985 -1.483993 0.933940 41 1 0 -5.210755 -0.284950 -3.122151 42 1 0 -3.536269 2.282179 2.316552 43 1 0 3.087458 -1.360539 3.196793 44 1 0 -2.681007 4.529524 -1.087736 45 1 0 5.079894 -0.786063 2.325150 46 1 0 3.137044 -0.249039 -1.471426 47 1 0 7.218685 -0.105840 1.339004 48 1 0 5.296459 0.437726 -2.476457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610613 4.273449 6.297596 0.000000 5 N 5.075422 3.634325 6.201242 2.932806 0.000000 6 N 2.562361 5.336958 8.722236 3.130779 4.812560 7 N 5.930102 4.755993 6.548418 2.772396 1.351449 8 N 7.155961 5.002667 6.401414 4.786119 2.189792 9 N 9.352613 12.863462 15.806007 9.565708 11.113434 10 C 3.861230 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672127 2.970090 6.386068 2.407791 1.449849 13 C 5.017570 2.372173 4.139056 2.420126 2.919244 14 C 3.916346 4.081281 6.380554 2.822982 5.029282 15 C 1.749924 4.146204 7.840102 3.023651 4.307094 16 C 5.229517 1.352089 3.591953 3.738444 3.484896 17 C 6.259359 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260726 9.980202 4.400954 5.660578 19 C 6.536792 2.333944 2.345295 4.868713 4.524347 20 C 7.405311 4.111162 2.355570 4.136345 4.661055 21 C 5.958792 3.844344 6.111224 4.205503 1.342007 22 C 1.711966 6.009106 10.154422 5.140247 5.872871 23 C 7.497865 3.590255 1.341071 4.994405 5.001145 24 C 3.979085 7.641942 11.141428 5.201260 6.619945 25 C 7.072241 5.396383 6.623935 4.017219 2.090271 26 C 4.702263 8.717125 12.437615 6.550928 7.703155 27 C 4.977246 8.088727 11.096362 4.950327 6.757488 28 C 6.077374 9.996813 13.545231 7.479424 8.732926 29 C 6.294723 9.451901 12.319150 6.119359 7.907721 30 C 6.767011 10.332594 13.496804 7.298342 8.829227 31 C 8.191564 11.724172 14.757895 8.525131 10.069743 32 H 2.767123 2.330293 6.076761 3.305078 4.107622 33 H 3.270283 3.895953 7.443229 2.597011 2.072897 34 H 3.416094 2.314082 6.347149 3.356093 2.059650 35 H 4.385220 4.943759 6.933974 2.538188 5.198794 36 H 4.784486 3.887815 5.443679 3.110901 5.176054 37 H 3.821721 4.585054 7.064809 3.852007 5.940642 38 H 5.207874 4.606869 6.389996 0.977358 2.436843 39 H 6.469668 4.494334 4.497723 2.325242 3.851213 40 H 6.938362 2.570340 2.609920 5.841463 5.229212 41 H 8.360998 5.195092 2.599159 4.755766 5.453669 42 H 5.866391 3.475895 6.139638 4.881688 2.131596 43 H 2.446067 6.819540 11.113695 6.185815 6.699400 44 H 8.005372 6.397225 7.120130 4.610692 3.131567 45 H 4.432919 8.676883 12.666688 7.031686 7.907781 46 H 4.909957 7.485521 10.183934 4.052559 6.152509 47 H 6.775320 10.844864 14.532407 8.508135 9.612560 48 H 7.118626 9.940229 12.447188 6.290982 8.248351 6 7 8 9 10 6 N 0.000000 7 N 5.089755 0.000000 8 N 6.962294 2.254271 0.000000 9 N 7.613655 10.720059 12.707032 0.000000 10 C 3.236110 2.974499 4.501570 10.399922 0.000000 11 C 2.497268 4.452080 5.944639 10.054082 1.562109 12 C 3.588681 2.428991 3.609082 10.455291 1.547260 13 C 4.676349 3.424755 4.416833 11.842280 1.535094 14 C 3.025958 5.383632 7.030082 10.099360 2.553951 15 C 1.299056 4.887191 6.495509 8.873632 2.558866 16 C 5.525419 4.317841 4.703353 12.940512 2.577667 17 C 5.504851 3.703323 4.731742 12.237674 2.548779 18 C 1.377625 5.989773 7.754690 6.865810 4.444788 19 C 6.855856 5.240328 5.256026 14.237151 3.867889 20 C 6.839911 4.732896 5.278790 13.590707 3.844864 21 C 6.058791 2.198944 1.324499 12.298772 3.606748 22 C 2.315191 6.470882 7.940553 7.774517 4.816371 23 C 7.399910 5.388168 5.502555 14.509880 4.332982 24 C 2.454883 6.711284 8.606221 5.395748 5.557892 25 C 6.398715 1.323689 1.353553 11.755281 4.127486 26 C 3.746160 7.843383 9.620048 4.833160 6.829811 27 C 2.830904 6.581685 8.659750 4.833696 5.643369 28 C 4.880748 8.714214 10.557450 3.511202 7.934427 29 C 4.216563 7.593069 9.686601 3.511404 6.934813 30 C 5.074061 8.606673 10.592749 2.591969 7.985339 31 C 6.468611 9.742909 11.734356 1.163411 9.304326 32 H 3.329295 4.966596 6.102445 10.940509 2.143366 33 H 2.969588 2.734580 4.159821 9.483028 2.160987 34 H 4.073798 3.303558 3.919816 11.139314 2.194416 35 H 2.799439 5.293513 7.178720 9.319639 2.834081 36 H 4.064424 5.510554 6.986973 11.066634 2.768378 37 H 3.256819 6.387289 7.988640 10.134033 3.502403 38 H 3.793478 1.917583 4.052116 9.746454 1.934177 39 H 5.279787 3.545462 4.959679 11.539034 2.710647 40 H 7.586651 6.078349 5.814872 15.074826 4.730523 41 H 7.581827 5.306066 5.861907 14.000967 4.714302 42 H 6.412357 3.228129 2.153226 12.904693 4.016951 43 H 3.359316 7.332652 8.684132 7.746326 5.836289 44 H 7.099955 2.103223 2.150471 11.915363 4.961059 45 H 4.111232 8.212622 9.824524 5.633536 7.107044 46 H 2.449645 5.895592 8.055451 5.652301 4.884042 47 H 5.847288 9.635893 11.396621 3.494429 8.904207 48 H 4.844800 7.772451 9.929739 3.495001 7.274294 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814836 4.491105 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457495 5.915105 4.280830 2.221027 19 C 4.438874 4.407601 2.451923 4.834523 5.829651 20 C 4.749214 4.804648 2.442783 4.687744 6.175916 21 C 4.910040 2.533988 3.634464 6.129084 5.439309 22 C 3.914219 4.586007 6.197348 4.757940 2.438770 23 C 5.074128 5.089101 2.797995 5.178462 6.532461 24 C 4.942932 5.584269 7.054905 5.333703 3.585188 25 C 5.644457 3.479007 4.239413 6.575181 6.147391 26 C 6.174395 6.688644 8.337761 6.626530 4.732203 27 C 5.224116 5.879777 7.088031 5.358400 4.123976 28 C 7.366481 7.826642 9.445932 7.698508 5.979959 29 C 6.587027 7.145001 8.358282 6.633218 5.509672 30 C 7.549175 8.031762 9.460641 7.706560 6.310351 31 C 8.923594 9.356321 10.761251 9.011719 7.720725 32 H 1.094141 2.814853 2.634800 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150202 2.577933 34 H 2.768170 1.089816 2.828858 4.236816 3.133911 35 H 2.167550 4.191155 3.542745 1.090972 2.748347 36 H 2.172171 4.239805 2.696162 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787452 3.751569 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147834 5.092879 3.427757 5.607731 6.468713 41 H 5.633869 5.711214 3.427796 5.397230 7.034108 42 H 5.103304 2.873507 3.943813 6.408261 5.626386 43 H 4.947948 5.465530 7.199442 5.796879 3.498536 44 H 6.490811 4.462057 5.036967 7.289591 6.982590 45 H 6.362581 6.833715 8.594230 6.948789 4.863917 46 H 4.571322 5.317831 6.258435 4.576926 3.717020 47 H 8.305934 8.710415 10.422285 8.681970 6.876317 48 H 7.049435 7.600222 8.617964 6.949424 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648151 6.826298 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782369 4.309045 6.828268 4.544220 4.997714 22 C 6.662791 7.301173 1.373794 8.015701 8.567356 23 C 2.368734 2.386257 8.655555 1.387120 1.386284 24 C 7.925619 7.810048 1.470282 9.276374 9.178203 25 C 4.912535 4.341975 7.251130 5.585459 5.076439 26 C 9.127002 9.158045 2.511219 10.493988 10.524774 27 C 8.142648 7.608403 2.482821 9.441226 8.976448 28 C 10.326768 10.156552 3.780605 11.685642 11.535626 29 C 9.464175 8.777846 3.762843 10.745961 10.135716 30 C 10.483970 9.991989 4.273869 11.806133 11.364944 31 C 11.830736 11.211216 5.702408 13.138367 12.574315 32 H 2.737852 3.859107 4.307597 3.969868 4.826641 33 H 4.140044 4.492533 3.632637 5.471896 5.749118 34 H 2.893290 4.121992 4.799233 4.169379 5.116496 35 H 4.550608 3.846180 4.098476 5.568720 4.994161 36 H 3.347450 3.009945 5.347787 4.129452 3.849080 37 H 4.527764 4.636980 4.296858 5.489773 5.580047 38 H 4.022890 2.899624 4.939124 5.077611 4.220350 39 H 3.352806 1.084095 6.620287 3.867723 2.148174 40 H 2.152978 3.867071 8.657554 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715680 4.803225 7.103200 4.406089 5.371585 43 H 7.581587 8.340989 2.220599 8.923553 9.593707 44 H 5.798802 4.892126 7.953617 6.368397 5.533187 45 H 9.239628 9.540167 2.745860 10.611029 10.882783 46 H 7.393652 6.663113 2.671015 8.644872 8.016439 47 H 11.250684 11.179928 4.655730 12.619317 12.558677 48 H 9.812799 8.870136 4.630147 11.038653 10.193119 21 22 23 24 25 21 C 0.000000 22 C 6.876663 0.000000 23 C 5.078187 8.854900 0.000000 24 C 7.824579 2.538565 9.812295 0.000000 25 C 2.091044 7.662751 5.632869 7.947953 0.000000 26 C 8.829390 3.025450 11.106024 1.403794 9.023749 27 C 8.036817 3.778160 9.784871 1.403225 7.812156 28 C 9.876194 4.409444 12.213778 2.425971 9.857508 29 C 9.171611 4.960037 11.020383 2.426864 8.756664 30 C 10.036652 5.219097 12.180700 2.803779 9.740237 31 C 11.265848 6.624003 13.452527 4.232337 10.820480 32 H 4.950258 4.211220 4.844608 5.688424 6.038152 33 H 3.198083 3.824769 6.131997 4.665072 3.871317 34 H 2.646751 4.615215 5.107986 6.066474 4.137748 35 H 6.410845 4.871562 5.727249 4.901600 6.527967 36 H 6.153632 5.781591 4.315875 6.398568 6.582419 37 H 7.009738 4.634216 5.932768 5.355343 7.593266 38 H 3.677087 5.671044 5.124261 5.635887 3.138826 39 H 4.687617 7.285943 3.372894 7.435119 4.276389 40 H 5.058650 8.515409 2.162745 9.990319 6.336680 41 H 5.779244 9.440000 2.145544 9.850806 5.539168 42 H 1.081145 6.945192 5.176066 8.214200 3.150664 43 H 7.614921 1.080595 9.826307 2.948790 8.471274 44 H 3.136799 8.480344 6.223309 8.509465 1.081494 45 H 8.945862 2.727643 11.342279 2.165852 9.366174 46 H 7.472713 4.044675 8.889729 2.147374 7.147934 47 H 10.705028 5.068022 13.198557 3.408811 10.745029 48 H 9.527956 5.902218 11.180865 3.410001 8.893628 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141346 8.078519 7.520931 8.394569 33 H 5.708470 5.023711 6.822084 6.258296 7.064835 34 H 7.066137 6.560701 8.293994 7.866565 8.653625 35 H 6.255854 4.669004 7.193444 5.858951 7.028335 36 H 7.707175 6.350306 8.764364 7.592852 8.719458 37 H 6.542110 5.514615 7.633467 6.769582 7.737460 38 H 6.934658 5.331796 7.797829 6.407183 7.572416 39 H 8.812585 7.055115 9.703366 8.132237 9.405391 40 H 11.149431 10.262810 12.389804 11.594988 12.599699 41 H 11.223676 9.517500 12.161548 10.599214 11.882321 42 H 9.151807 8.583916 10.278361 9.774398 10.567563 43 H 2.916968 4.325221 4.253999 5.325393 5.300532 44 H 9.582631 8.226038 10.304296 9.050170 10.063714 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384782 3.251648 0.000000 34 H 10.016944 2.606219 1.778850 0.000000 35 H 8.269237 3.059450 4.266820 4.749617 0.000000 36 H 9.998141 2.496746 4.716832 4.526856 1.776020 37 H 9.044996 2.473781 4.854940 4.877592 1.774120 38 H 8.742488 4.034329 2.601248 3.460970 3.493047 39 H 10.555983 4.319699 4.530222 4.581097 3.546428 40 H 13.958608 4.494194 6.149632 4.650787 6.437660 41 H 13.028845 5.806657 6.602042 6.115929 5.556293 42 H 11.842555 4.914953 3.580115 2.546625 6.846560 43 H 6.634819 5.143027 4.667074 5.398039 5.927125 44 H 11.047470 6.969086 4.766396 5.189974 7.122485 45 H 4.580813 6.844861 5.865908 7.050706 6.737461 46 H 4.596482 5.573979 4.588121 6.089727 3.781783 47 H 2.676233 8.956399 7.684978 9.113137 8.222537 48 H 2.676185 8.049026 6.780310 8.413762 6.059084 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990472 4.822311 0.000000 39 H 3.172063 4.712609 2.411791 0.000000 40 H 4.930482 6.132243 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768183 2.498500 4.300606 42 H 6.420138 7.187043 4.508408 5.357725 4.702285 43 H 6.815458 5.592495 6.667496 8.347237 9.355082 44 H 7.266483 8.339000 3.662840 4.660631 7.154878 45 H 8.032676 6.783811 7.431922 9.306718 11.177775 46 H 5.499967 4.866954 4.470330 6.054630 9.518157 47 H 9.758742 8.563446 8.810121 10.753471 13.285554 48 H 7.825658 7.159826 6.524696 8.119425 11.945085 41 42 43 44 45 41 H 0.000000 42 H 6.242879 0.000000 43 H 10.485527 7.610386 0.000000 44 H 5.806688 4.167878 9.291136 0.000000 45 H 11.654255 9.146171 2.249352 10.006739 0.000000 46 H 8.509520 8.080158 4.798975 7.538674 4.298494 47 H 13.207004 11.060166 4.700286 11.197302 2.451451 48 H 10.551811 10.217242 6.348166 9.072559 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741421 0.0622866 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2527230080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3642 228. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2881 1264. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000466 -0.000003136 -0.000002087 2 9 0.000000310 -0.000002311 -0.000000758 3 9 -0.000000183 0.000001430 -0.000000240 4 8 -0.000000209 0.000001500 0.000000623 5 7 -0.000000078 -0.000000922 0.000002961 6 7 0.000000056 -0.000000229 -0.000001369 7 7 -0.000000159 0.000000293 0.000003789 8 7 -0.000000100 -0.000001130 0.000005332 9 7 -0.000000307 0.000002411 0.000000006 10 6 -0.000000050 0.000000063 0.000000070 11 6 0.000000099 -0.000000381 -0.000001674 12 6 0.000000110 -0.000001334 0.000001304 13 6 -0.000000080 0.000000405 0.000000027 14 6 -0.000000037 0.000001099 -0.000002841 15 6 0.000000162 -0.000001073 -0.000001668 16 6 0.000000130 -0.000000741 -0.000000542 17 6 -0.000000197 0.000001989 0.000000405 18 6 0.000000229 -0.000001201 -0.000001445 19 6 0.000000085 -0.000000464 -0.000000509 20 6 -0.000000284 0.000002363 0.000000243 21 6 0.000000155 -0.000001952 0.000003836 22 6 0.000000383 -0.000002827 -0.000001843 23 6 -0.000000121 0.000001098 -0.000000098 24 6 0.000000092 -0.000000449 -0.000001180 25 6 -0.000000179 0.000000279 0.000005056 26 6 0.000000197 -0.000001376 -0.000001266 27 6 -0.000000117 0.000001216 -0.000000709 28 6 0.000000124 -0.000000650 -0.000000960 29 6 -0.000000256 0.000001972 -0.000000455 30 6 -0.000000140 0.000001020 -0.000000529 31 6 -0.000000112 0.000001823 -0.000000295 32 1 0.000000248 -0.000001345 -0.000002145 33 1 0.000000119 -0.000001497 0.000001437 34 1 0.000000273 -0.000002496 0.000000872 35 1 -0.000000156 0.000002069 -0.000002446 36 1 -0.000000075 0.000001579 -0.000002913 37 1 0.000000065 0.000000720 -0.000004105 38 1 -0.000000236 0.000001539 0.000001787 39 1 -0.000000383 0.000002947 0.000000641 40 1 0.000000201 -0.000001435 -0.000000842 41 1 -0.000000448 0.000003582 0.000000514 42 1 0.000000248 -0.000003009 0.000003395 43 1 0.000000518 -0.000003818 -0.000002013 44 1 -0.000000364 0.000001213 0.000006059 45 1 0.000000375 -0.000002664 -0.000001593 46 1 -0.000000206 0.000001926 -0.000000647 47 1 0.000000207 -0.000001353 -0.000001069 48 1 -0.000000374 0.000003259 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006059 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000018 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 84 DE= -1.59D-11 DEPred=-3.12D-11 R= 5.11D-01 Trust test= 5.11D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00052 0.00200 0.00325 0.00361 0.00506 Eigenvalues --- 0.00526 0.00986 0.01251 0.01374 0.01483 Eigenvalues --- 0.01772 0.01825 0.01827 0.01957 0.02061 Eigenvalues --- 0.02110 0.02130 0.02150 0.02163 0.02170 Eigenvalues --- 0.02179 0.02190 0.02197 0.02223 0.02232 Eigenvalues --- 0.02240 0.02261 0.02268 0.02287 0.02331 Eigenvalues --- 0.02454 0.02505 0.02918 0.03779 0.04089 Eigenvalues --- 0.04755 0.04902 0.05172 0.05542 0.05594 Eigenvalues --- 0.05659 0.05798 0.05972 0.06173 0.06653 Eigenvalues --- 0.06824 0.07949 0.08907 0.09277 0.12383 Eigenvalues --- 0.13559 0.14784 0.14968 0.15901 0.15906 Eigenvalues --- 0.15980 0.15999 0.16006 0.16007 0.16009 Eigenvalues --- 0.16058 0.16112 0.16256 0.16417 0.17191 Eigenvalues --- 0.17798 0.18418 0.19691 0.20666 0.21740 Eigenvalues --- 0.22423 0.22540 0.22957 0.23447 0.23906 Eigenvalues --- 0.23970 0.24257 0.24592 0.24737 0.24971 Eigenvalues --- 0.25081 0.25784 0.25919 0.26274 0.27025 Eigenvalues --- 0.27516 0.28636 0.29297 0.30328 0.31690 Eigenvalues --- 0.32104 0.32853 0.33638 0.34367 0.34436 Eigenvalues --- 0.34509 0.34549 0.34618 0.34830 0.35183 Eigenvalues --- 0.35382 0.35397 0.35460 0.35481 0.35524 Eigenvalues --- 0.35592 0.35619 0.35873 0.35979 0.36372 Eigenvalues --- 0.38259 0.40806 0.41187 0.41749 0.42186 Eigenvalues --- 0.42839 0.43287 0.44616 0.45354 0.45586 Eigenvalues --- 0.46342 0.47025 0.47096 0.47535 0.47623 Eigenvalues --- 0.47704 0.48482 0.49869 0.51486 0.51945 Eigenvalues --- 0.53255 0.54551 0.55416 0.56575 0.61051 Eigenvalues --- 0.62661 0.65381 1.25373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-4.51490900D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70784 0.29216 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 -0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 -0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 -0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63013 0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 -0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 -0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 -0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 0.00000 1.90486 A11 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 0.00000 1.97257 A17 1.85446 0.00000 -0.00000 0.00000 0.00000 1.85446 A18 1.92018 -0.00000 -0.00000 0.00000 -0.00000 1.92018 A19 1.89867 0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 0.00000 -0.00000 1.87149 A21 1.94720 -0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 0.00000 1.89190 A23 1.87693 -0.00000 0.00000 -0.00000 0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94532 0.00000 -0.00000 0.00000 -0.00000 1.94532 A26 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 -0.00000 -0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 -0.00000 0.00000 -0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 0.00000 -0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 -0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 0.00000 -0.00000 0.00000 -0.00000 2.12109 A53 2.09564 0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 -0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 -0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 -0.00000 0.00000 -0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 -0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14046 D5 -2.80481 -0.00000 -0.00000 0.00000 0.00000 -2.80481 D6 -0.72555 0.00000 -0.00000 0.00000 0.00000 -0.72555 D7 1.39688 0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 -0.00000 -0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00000 -0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 0.00000 0.00000 -0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 0.00000 -0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92453 0.00000 0.00000 -0.00000 -0.00000 -0.92453 D31 1.24660 -0.00000 0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 0.00000 0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99463 0.00000 0.00000 -0.00000 -0.00000 -2.99463 D34 -0.82350 0.00000 0.00000 -0.00000 -0.00000 -0.82350 D35 1.22424 0.00000 0.00000 -0.00000 -0.00000 1.22424 D36 1.17167 -0.00000 0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00000 -0.00000 -2.94038 D38 -0.89264 0.00000 0.00000 -0.00000 -0.00000 -0.89264 D39 1.15747 0.00000 -0.00000 0.00000 -0.00000 1.15747 D40 -0.92716 0.00000 -0.00000 0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 -0.00000 0.00000 -0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 -0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 -0.00000 0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 0.00000 -0.98932 D53 2.15723 -0.00000 0.00000 -0.00000 0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92720 0.00000 0.00001 -0.00000 0.00000 1.92720 D64 -1.24573 0.00000 0.00001 -0.00000 0.00000 -1.24573 D65 -2.17265 0.00000 0.00001 -0.00000 0.00000 -2.17265 D66 0.93760 0.00000 0.00001 -0.00000 0.00000 0.93761 D67 -0.11050 0.00000 0.00001 -0.00000 0.00000 -0.11050 D68 2.99975 -0.00000 0.00001 -0.00000 0.00000 2.99975 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 -0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D87 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12047 0.00000 0.00002 0.00000 0.00002 -3.12045 D90 0.02144 0.00000 0.00002 0.00000 0.00002 0.02146 D91 0.02001 0.00000 0.00002 0.00000 0.00002 0.02003 D92 -3.12126 0.00000 0.00002 0.00000 0.00002 -3.12124 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 0.00000 -3.14101 D102 0.00200 0.00000 0.00000 -0.00000 0.00000 0.00200 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D105 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D106 0.00063 0.00000 -0.00000 0.00000 -0.00000 0.00063 D107 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D113 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00051 D121 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.487061D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713805 2.562434 2 9 0 -3.569248 -1.143938 1.731362 3 9 0 -7.010177 -1.112390 -1.438982 4 8 0 -0.873664 0.291243 -1.258027 5 7 0 -2.131448 2.040659 0.731665 6 7 0 1.550466 -1.017452 0.229482 7 7 0 -1.824174 2.743493 -0.380999 8 7 0 -3.485708 3.761337 0.752597 9 7 0 8.661910 0.927613 -1.671000 10 6 0 -1.561454 -0.209449 -0.138604 11 6 0 -0.886590 -1.561881 0.255947 12 6 0 -1.438690 0.801553 1.026221 13 6 0 -3.038260 -0.457421 -0.476340 14 6 0 -0.805199 -2.513064 -0.941161 15 6 0 0.478579 -1.382905 0.865916 16 6 0 -3.968997 -0.908052 0.461440 17 6 0 -3.519366 -0.241688 -1.770110 18 6 0 2.652342 -0.968167 1.054886 19 6 0 -5.304114 -1.135595 0.170124 20 6 0 -4.850933 -0.455929 -2.113840 21 6 0 -3.122937 2.659249 1.391421 22 6 0 2.404349 -1.315431 2.360726 23 6 0 -5.722302 -0.899863 -1.131280 24 6 0 3.949159 -0.565487 0.491111 25 6 0 -2.666615 3.762958 -0.324988 26 6 0 5.113470 -0.519774 1.274010 27 6 0 4.034957 -0.215324 -0.865010 28 6 0 6.325600 -0.137051 0.724139 29 6 0 5.242136 0.169015 -1.426800 30 6 0 6.397458 0.210564 -0.633503 31 6 0 7.645497 0.605755 -1.205341 32 1 0 -1.526750 -2.011917 1.020673 33 1 0 -0.380783 1.026750 1.183400 34 1 0 -1.859953 0.400846 1.947996 35 1 0 -0.152254 -2.099693 -1.711230 36 1 0 -1.796766 -2.677415 -1.370549 37 1 0 -0.403629 -3.479076 -0.624209 38 1 0 -1.072796 1.246434 -1.314469 39 1 0 -2.815689 0.097106 -2.521989 40 1 0 -5.988986 -1.483990 0.933942 41 1 0 -5.210753 -0.284958 -3.122151 42 1 0 -3.536268 2.282185 2.316545 43 1 0 3.087458 -1.360536 3.196796 44 1 0 -2.681004 4.529521 -1.087748 45 1 0 5.079905 -0.786111 2.325139 46 1 0 3.137033 -0.248994 -1.471412 47 1 0 7.218694 -0.105883 1.338992 48 1 0 5.296446 0.437775 -2.476445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436838 0.000000 3 F 8.753221 4.678896 0.000000 4 O 4.610614 4.273448 6.297596 0.000000 5 N 5.075425 3.634325 6.201243 2.932806 0.000000 6 N 2.562361 5.336958 8.722236 3.130778 4.812559 7 N 5.930105 4.755993 6.548418 2.772396 1.351449 8 N 7.155965 5.002667 6.401415 4.786119 2.189792 9 N 9.352614 12.863461 15.806004 9.565704 11.113427 10 C 3.861232 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369705 2.392980 3.841130 12 C 3.672130 2.970090 6.386068 2.407791 1.449849 13 C 5.017571 2.372172 4.139056 2.420126 2.919244 14 C 3.916345 4.081281 6.380553 2.822983 5.029282 15 C 1.749924 4.146204 7.840102 3.023651 4.307094 16 C 5.229518 1.352089 3.591953 3.738444 3.484896 17 C 6.259360 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260726 9.980202 4.400954 5.660579 19 C 6.536793 2.333944 2.345295 4.868713 4.524348 20 C 7.405312 4.111162 2.355570 4.136345 4.661056 21 C 5.958795 3.844344 6.111225 4.205503 1.342007 22 C 1.711966 6.009108 10.154423 5.140248 5.872874 23 C 7.497865 3.590255 1.341071 4.994405 5.001145 24 C 3.979086 7.641941 11.141427 5.201259 6.619943 25 C 7.072244 5.396383 6.623937 4.017218 2.090271 26 C 4.702263 8.717129 12.437617 6.550934 7.703168 27 C 4.977246 8.088721 11.096358 4.950317 6.757469 28 C 6.077375 9.996817 13.545233 7.479427 8.732935 29 C 6.294723 9.451895 12.319144 6.119349 7.907703 30 C 6.767011 10.332593 13.496802 7.298339 8.829222 31 C 8.191564 11.724170 14.757893 8.525128 10.069737 32 H 2.767123 2.330293 6.076761 3.305078 4.107622 33 H 3.270286 3.895953 7.443229 2.597011 2.072897 34 H 3.416097 2.314082 6.347149 3.356093 2.059650 35 H 4.385219 4.943759 6.933973 2.538188 5.198794 36 H 4.784485 3.887814 5.443678 3.110901 5.176054 37 H 3.821718 4.585055 7.064809 3.852007 5.940642 38 H 5.207876 4.606869 6.389996 0.977358 2.436843 39 H 6.469669 4.494334 4.497723 2.325242 3.851213 40 H 6.938363 2.570340 2.609920 5.841463 5.229212 41 H 8.360998 5.195092 2.599159 4.755766 5.453670 42 H 5.866394 3.475894 6.139639 4.881688 2.131596 43 H 2.446067 6.819541 11.113696 6.185815 6.699402 44 H 8.005375 6.397226 7.120131 4.610692 3.131567 45 H 4.432920 8.676892 12.666694 7.031696 7.907806 46 H 4.909956 7.485512 10.183927 4.052540 6.152475 47 H 6.775321 10.844870 14.532410 8.508142 9.612578 48 H 7.118626 9.940221 12.447181 6.290968 8.248322 6 7 8 9 10 6 N 0.000000 7 N 5.089754 0.000000 8 N 6.962292 2.254271 0.000000 9 N 7.613655 10.720051 12.707023 0.000000 10 C 3.236109 2.974499 4.501570 10.399919 0.000000 11 C 2.497268 4.452080 5.944639 10.054082 1.562109 12 C 3.588680 2.428991 3.609082 10.455286 1.547260 13 C 4.676348 3.424755 4.416833 11.842277 1.535094 14 C 3.025958 5.383632 7.030082 10.099361 2.553951 15 C 1.299056 4.887191 6.495509 8.873632 2.558866 16 C 5.525419 4.317841 4.703353 12.940510 2.577667 17 C 5.504850 3.703324 4.731743 12.237670 2.548778 18 C 1.377625 5.989773 7.754691 6.865810 4.444788 19 C 6.855855 5.240328 5.256027 14.237148 3.867889 20 C 6.839911 4.732896 5.278791 13.590704 3.844864 21 C 6.058789 2.198944 1.324499 12.298765 3.606748 22 C 2.315191 6.470884 7.940556 7.774518 4.816372 23 C 7.399909 5.388168 5.502556 14.509877 4.332982 24 C 2.454882 6.711282 8.606220 5.395748 5.557891 25 C 6.398713 1.323689 1.353553 11.755272 4.127486 26 C 3.746160 7.843397 9.620064 4.833161 6.829816 27 C 2.830904 6.581663 8.659728 4.833696 5.643360 28 C 4.880747 8.714224 10.557462 3.511202 7.934431 29 C 4.216563 7.593048 9.686578 3.511404 6.934805 30 C 5.074060 8.606667 10.592744 2.591969 7.985337 31 C 6.468610 9.742902 11.734349 1.163411 9.304323 32 H 3.329295 4.966596 6.102445 10.940509 2.143366 33 H 2.969587 2.734580 4.159821 9.483024 2.160987 34 H 4.073797 3.303558 3.919816 11.139310 2.194416 35 H 2.799440 5.293513 7.178720 9.319640 2.834081 36 H 4.064424 5.510554 6.986974 11.066635 2.768378 37 H 3.256819 6.387289 7.988640 10.134036 3.502403 38 H 3.793477 1.917583 4.052116 9.746449 1.934177 39 H 5.279786 3.545462 4.959680 11.539030 2.710647 40 H 7.586650 6.078350 5.814872 15.074823 4.730523 41 H 7.581826 5.306067 5.861908 14.000963 4.714302 42 H 6.412356 3.228129 2.153226 12.904687 4.016950 43 H 3.359316 7.332654 8.684135 7.746327 5.836290 44 H 7.099954 2.103223 2.150471 11.915353 4.961059 45 H 4.111232 8.212648 9.824555 5.633537 7.107053 46 H 2.449645 5.895554 8.055412 5.652302 4.884026 47 H 5.847288 9.635911 11.396643 3.494429 8.904213 48 H 4.844800 7.772417 9.929703 3.495001 7.274282 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876381 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814836 4.491105 17 C 3.574818 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457496 5.915105 4.280830 2.221027 19 C 4.438874 4.407601 2.451923 4.834522 5.829651 20 C 4.749214 4.804648 2.442783 4.687744 6.175915 21 C 4.910040 2.533988 3.634464 6.129084 5.439309 22 C 3.914219 4.586009 6.197348 4.757939 2.438770 23 C 5.074128 5.089102 2.797995 5.178461 6.532461 24 C 4.942931 5.584269 7.054904 5.333703 3.585188 25 C 5.644457 3.479007 4.239414 6.575181 6.147391 26 C 6.174395 6.688654 8.337764 6.626525 4.732203 27 C 5.224116 5.879762 7.088024 5.358407 4.123976 28 C 7.366480 7.826649 9.445934 7.698504 5.979959 29 C 6.587027 7.144988 8.358275 6.633224 5.509671 30 C 7.549174 8.031759 9.460638 7.706560 6.310350 31 C 8.923593 9.356317 10.761248 9.011720 7.720725 32 H 1.094141 2.814853 2.634800 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150202 2.577933 34 H 2.768170 1.089816 2.828858 4.236816 3.133911 35 H 2.167550 4.191155 3.542745 1.090972 2.748348 36 H 2.172171 4.239805 2.696162 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787452 3.751569 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147833 5.092879 3.427757 5.607731 6.468713 41 H 5.633868 5.711214 3.427796 5.397229 7.034108 42 H 5.103304 2.873507 3.943813 6.408261 5.626386 43 H 4.947948 5.465532 7.199442 5.796878 3.498536 44 H 6.490811 4.462057 5.036968 7.289592 6.982590 45 H 6.362581 6.833735 8.594238 6.948779 4.863917 46 H 4.571321 5.317806 6.258423 4.576939 3.717019 47 H 8.305934 8.710428 10.422290 8.681963 6.876317 48 H 7.049434 7.600201 8.617954 6.949433 6.139877 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648152 6.826298 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161025 2.425656 0.000000 21 C 3.782369 4.309045 6.828268 4.544220 4.997715 22 C 6.662792 7.301173 1.373794 8.015702 8.567357 23 C 2.368734 2.386258 8.655555 1.387120 1.386285 24 C 7.925618 7.810047 1.470282 9.276374 9.178202 25 C 4.912536 4.341976 7.251131 5.585460 5.076441 26 C 9.127006 9.158048 2.511219 10.493991 10.524776 27 C 8.142643 7.608397 2.482821 9.441221 8.976442 28 C 10.326771 10.156554 3.780605 11.685644 11.535627 29 C 9.464169 8.777839 3.762843 10.745955 10.135710 30 C 10.483968 9.991987 4.273869 11.806131 11.364942 31 C 11.830733 11.211213 5.702409 13.138365 12.574312 32 H 2.737852 3.859106 4.307597 3.969868 4.826641 33 H 4.140044 4.492533 3.632638 5.471896 5.749118 34 H 2.893291 4.121992 4.799234 4.169379 5.116496 35 H 4.550607 3.846179 4.098476 5.568719 4.994160 36 H 3.347449 3.009944 5.347787 4.129451 3.849080 37 H 4.527764 4.636980 4.296857 5.489773 5.580047 38 H 4.022890 2.899624 4.939124 5.077611 4.220350 39 H 3.352806 1.084095 6.620287 3.867722 2.148174 40 H 2.152978 3.867071 8.657554 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715681 4.803225 7.103201 4.406090 5.371585 43 H 7.581588 8.340989 2.220599 8.923554 9.593707 44 H 5.798803 4.892127 7.953618 6.368398 5.533188 45 H 9.239636 9.540174 2.745860 10.611035 10.882788 46 H 7.393641 6.663101 2.671014 8.644863 8.016428 47 H 11.250689 11.179932 4.655730 12.619321 12.558681 48 H 9.812790 8.870125 4.630147 11.038645 10.193110 21 22 23 24 25 21 C 0.000000 22 C 6.876666 0.000000 23 C 5.078188 8.854900 0.000000 24 C 7.824578 2.538565 9.812294 0.000000 25 C 2.091044 7.662753 5.632870 7.947951 0.000000 26 C 8.829404 3.025451 11.106027 1.403794 9.023764 27 C 8.036797 3.778160 9.784866 1.403225 7.812133 28 C 9.876205 4.409445 12.213779 2.425971 9.857519 29 C 9.171591 4.960037 11.020378 2.426864 8.756641 30 C 10.036648 5.219098 12.180698 2.803779 9.740231 31 C 11.265842 6.624004 13.452525 4.232337 10.820472 32 H 4.950258 4.211220 4.844608 5.688424 6.038152 33 H 3.198083 3.824771 6.131998 4.665071 3.871317 34 H 2.646750 4.615217 5.107986 6.066473 4.137748 35 H 6.410844 4.871561 5.727247 4.901600 6.527967 36 H 6.153632 5.781590 4.315874 6.398568 6.582420 37 H 7.009738 4.634214 5.932768 5.355343 7.593266 38 H 3.677087 5.671045 5.124261 5.635886 3.138826 39 H 4.687617 7.285943 3.372894 7.435118 4.276390 40 H 5.058651 8.515409 2.162745 9.990319 6.336680 41 H 5.779245 9.440000 2.145544 9.850805 5.539169 42 H 1.081145 6.945195 5.176067 8.214199 3.150664 43 H 7.614923 1.080595 9.826308 2.948790 8.471276 44 H 3.136799 8.480346 6.223311 8.509464 1.081494 45 H 8.945890 2.727644 11.342285 2.165852 9.366204 46 H 7.472678 4.044675 8.889720 2.147374 7.147893 47 H 10.705047 5.068023 13.198561 3.408811 10.745050 48 H 9.527925 5.902218 11.180856 3.410001 8.893591 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452740 1.428558 32 H 6.810520 6.141346 8.078518 7.520931 8.394569 33 H 5.708482 5.023694 6.822092 6.258281 7.064832 34 H 7.066146 6.560689 8.294000 7.866554 8.653622 35 H 6.255849 4.669012 7.193440 5.858957 7.028336 36 H 7.707170 6.350312 8.764360 7.592857 8.719459 37 H 6.542100 5.514627 7.633459 6.769593 7.737461 38 H 6.934666 5.331781 7.797834 6.407169 7.572412 39 H 8.812588 7.055108 9.703368 8.132230 9.405388 40 H 11.149434 10.262805 12.389806 11.594983 12.599697 41 H 11.223678 9.517494 12.161549 10.599208 11.882318 42 H 9.151821 8.583898 10.278371 9.774380 10.567559 43 H 2.916969 4.325221 4.254000 5.325393 5.300532 44 H 9.582646 8.226014 10.304308 9.050145 10.063707 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384778 3.251648 0.000000 34 H 10.016941 2.606219 1.778850 0.000000 35 H 8.269238 3.059450 4.266820 4.749617 0.000000 36 H 9.998142 2.496746 4.716832 4.526856 1.776020 37 H 9.044998 2.473781 4.854939 4.877592 1.774120 38 H 8.742483 4.034330 2.601248 3.460971 3.493047 39 H 10.555980 4.319698 4.530222 4.581097 3.546426 40 H 13.958606 4.494194 6.149632 4.650787 6.437659 41 H 13.028842 5.806657 6.602042 6.115929 5.556292 42 H 11.842550 4.914953 3.580114 2.546625 6.846559 43 H 6.634820 5.143027 4.667076 5.398041 5.927125 44 H 11.047461 6.969086 4.766396 5.189974 7.122484 45 H 4.580813 6.844860 5.865931 7.050725 6.737452 46 H 4.596482 5.573980 4.588091 6.089705 3.781799 47 H 2.676233 8.956399 7.684993 9.113149 8.222530 48 H 2.676185 8.049026 6.780287 8.413744 6.059095 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990472 4.822311 0.000000 39 H 3.172063 4.712608 2.411791 0.000000 40 H 4.930481 6.132243 6.056360 4.951074 0.000000 41 H 4.521866 6.288923 4.768183 2.498500 4.300607 42 H 6.420138 7.187043 4.508408 5.357725 4.702286 43 H 6.815458 5.592493 6.667497 8.347237 9.355083 44 H 7.266484 8.339000 3.662840 4.660632 7.154879 45 H 8.032667 6.783794 7.431938 9.306724 11.177781 46 H 5.499979 4.866977 4.470301 6.054618 9.518149 47 H 9.758735 8.563433 8.810132 10.753475 13.285558 48 H 7.825668 7.159843 6.524673 8.119413 11.945078 41 42 43 44 45 41 H 0.000000 42 H 6.242880 0.000000 43 H 10.485527 7.610388 0.000000 44 H 5.806689 4.167878 9.291138 0.000000 45 H 11.654260 9.146199 2.249354 10.006770 0.000000 46 H 8.509510 8.080126 4.798974 7.538631 4.298493 47 H 13.207007 11.060185 4.700287 11.197324 2.451451 48 H 10.551802 10.217213 6.348166 9.072518 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478873 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741419 0.0622866 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2528008679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3387 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2401 720. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000430 -0.000003130 -0.000002120 2 9 0.000000317 -0.000002315 -0.000000752 3 9 -0.000000147 0.000001434 -0.000000225 4 8 -0.000000168 0.000001473 0.000000590 5 7 -0.000000003 -0.000001031 0.000002973 6 7 0.000000077 -0.000000244 -0.000001372 7 7 -0.000000143 0.000000366 0.000003706 8 7 -0.000000059 -0.000001135 0.000005271 9 7 -0.000000242 0.000002420 -0.000000027 10 6 -0.000000015 0.000000074 0.000000090 11 6 0.000000098 -0.000000375 -0.000001669 12 6 0.000000122 -0.000001363 0.000001313 13 6 -0.000000044 0.000000434 -0.000000019 14 6 -0.000000022 0.000001084 -0.000002865 15 6 0.000000196 -0.000001079 -0.000001629 16 6 0.000000069 -0.000000777 -0.000000427 17 6 -0.000000254 0.000001997 0.000000324 18 6 0.000000161 -0.000001191 -0.000001469 19 6 0.000000095 -0.000000472 -0.000000486 20 6 -0.000000302 0.000002356 0.000000267 21 6 0.000000066 -0.000001843 0.000003826 22 6 0.000000409 -0.000002840 -0.000001828 23 6 -0.000000137 0.000001118 -0.000000186 24 6 0.000000106 -0.000000449 -0.000001160 25 6 -0.000000232 0.000000277 0.000005146 26 6 0.000000255 -0.000001346 -0.000001248 27 6 -0.000000093 0.000001225 -0.000000796 28 6 0.000000125 -0.000000597 -0.000001053 29 6 -0.000000125 0.000001949 -0.000000387 30 6 -0.000000040 0.000001058 -0.000000605 31 6 -0.000000422 0.000001734 -0.000000150 32 1 0.000000235 -0.000001341 -0.000002138 33 1 0.000000124 -0.000001496 0.000001432 34 1 0.000000265 -0.000002503 0.000000880 35 1 -0.000000159 0.000002072 -0.000002441 36 1 -0.000000079 0.000001582 -0.000002913 37 1 0.000000057 0.000000731 -0.000004101 38 1 -0.000000256 0.000001551 0.000001813 39 1 -0.000000375 0.000002951 0.000000647 40 1 0.000000198 -0.000001441 -0.000000839 41 1 -0.000000445 0.000003584 0.000000524 42 1 0.000000239 -0.000003025 0.000003426 43 1 0.000000532 -0.000003819 -0.000002000 44 1 -0.000000356 0.000001187 0.000006073 45 1 0.000000368 -0.000002637 -0.000001581 46 1 -0.000000207 0.000001903 -0.000000647 47 1 0.000000175 -0.000001337 -0.000001059 48 1 -0.000000392 0.000003228 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006073 RMS 0.000001642 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 0.000000029 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 85 DE= -5.18D-11 DEPred=-3.49D-12 R= 1.49D+01 Trust test= 1.49D+01 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 ITU= 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00036 0.00197 0.00332 0.00375 0.00510 Eigenvalues --- 0.00529 0.00986 0.01259 0.01374 0.01484 Eigenvalues --- 0.01774 0.01826 0.01841 0.01957 0.02061 Eigenvalues --- 0.02110 0.02130 0.02150 0.02163 0.02170 Eigenvalues --- 0.02179 0.02191 0.02197 0.02223 0.02233 Eigenvalues --- 0.02240 0.02261 0.02268 0.02288 0.02333 Eigenvalues --- 0.02454 0.02505 0.02922 0.03783 0.04186 Eigenvalues --- 0.04761 0.04912 0.05186 0.05546 0.05595 Eigenvalues --- 0.05659 0.05801 0.05976 0.06185 0.06661 Eigenvalues --- 0.06824 0.07954 0.08909 0.09278 0.12403 Eigenvalues --- 0.13559 0.14795 0.14973 0.15899 0.15912 Eigenvalues --- 0.15982 0.15999 0.16007 0.16007 0.16010 Eigenvalues --- 0.16058 0.16114 0.16257 0.16417 0.17187 Eigenvalues --- 0.17829 0.18443 0.19713 0.20656 0.21742 Eigenvalues --- 0.22425 0.22541 0.22973 0.23460 0.23903 Eigenvalues --- 0.23973 0.24258 0.24592 0.24748 0.24972 Eigenvalues --- 0.25082 0.25791 0.25923 0.26272 0.27035 Eigenvalues --- 0.27529 0.28642 0.29302 0.30377 0.31690 Eigenvalues --- 0.32095 0.32843 0.33639 0.34369 0.34436 Eigenvalues --- 0.34510 0.34549 0.34625 0.34830 0.35183 Eigenvalues --- 0.35383 0.35397 0.35461 0.35482 0.35525 Eigenvalues --- 0.35594 0.35623 0.35875 0.35983 0.36374 Eigenvalues --- 0.38242 0.40812 0.41205 0.41758 0.42194 Eigenvalues --- 0.42840 0.43281 0.44629 0.45379 0.45584 Eigenvalues --- 0.46343 0.47026 0.47096 0.47536 0.47624 Eigenvalues --- 0.47705 0.48483 0.49894 0.51474 0.51939 Eigenvalues --- 0.53256 0.54548 0.55431 0.56575 0.61057 Eigenvalues --- 0.62648 0.65388 1.25364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.04235969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26803 0.73197 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 -0.00000 0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 -0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 -0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 0.00000 2.55387 R8 2.73982 0.00000 -0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 -0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 0.00000 -0.00000 0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 0.00000 -0.00000 0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 0.00000 -0.00000 2.61718 R44 2.05010 0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 0.00000 -0.00000 0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 -0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 -0.00000 0.00000 2.09797 A4 1.91030 0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 -0.00000 0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90486 0.00000 -0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 -0.00000 0.00000 -0.00000 1.92571 A15 1.94263 0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 -0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 -0.00000 0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 0.00000 -0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 -0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 0.00000 1.98167 A37 2.10793 0.00000 -0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 -0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 0.00000 0.00000 -0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 -0.00000 0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 0.00000 -0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 0.00000 0.00000 -0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 -0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09829 0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 -0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 -0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72555 -0.00000 -0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 -0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 -0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 -0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01046 -0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 -0.00000 0.00000 0.00547 D23 -3.13711 0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 0.00000 -0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00000 -0.00000 -0.92453 D31 1.24660 0.00000 0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 -0.00000 0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00000 -0.00000 -2.99463 D34 -0.82350 0.00000 0.00000 -0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 0.00000 -0.00000 -0.00000 1.22424 D36 1.17167 0.00000 0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 0.00000 0.00000 -0.00000 0.00000 -2.94038 D38 -0.89264 -0.00000 0.00000 -0.00000 -0.00000 -0.89264 D39 1.15747 0.00000 0.00000 0.00000 0.00000 1.15747 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 0.00000 0.04713 D50 1.12353 -0.00000 -0.00000 0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 0.00000 0.00000 -2.01309 D52 -0.98932 0.00000 -0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 -0.00000 0.00000 0.00000 2.15723 D54 1.12786 -0.00000 0.00000 -0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 -0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 -0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 -0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 -0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 -0.00000 0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 -0.00000 0.00000 -1.02574 D63 1.92720 -0.00000 -0.00000 -0.00000 -0.00000 1.92720 D64 -1.24573 -0.00000 -0.00000 -0.00000 -0.00000 -1.24573 D65 -2.17265 -0.00000 -0.00000 -0.00000 -0.00000 -2.17265 D66 0.93761 -0.00000 -0.00000 -0.00000 -0.00000 0.93760 D67 -0.11050 -0.00000 -0.00000 -0.00000 -0.00000 -0.11050 D68 2.99975 -0.00000 -0.00000 -0.00000 -0.00000 2.99975 D69 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 -0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 -0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 D86 3.13868 -0.00000 -0.00000 -0.00000 -0.00000 3.13868 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D89 -3.12045 -0.00000 -0.00002 0.00000 -0.00002 -3.12047 D90 0.02146 -0.00000 -0.00002 0.00000 -0.00002 0.02145 D91 0.02003 -0.00000 -0.00002 0.00000 -0.00002 0.02001 D92 -3.12124 -0.00000 -0.00002 0.00000 -0.00002 -3.12126 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D102 0.00200 -0.00000 -0.00000 -0.00000 -0.00000 0.00200 D103 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 -3.13991 -0.00000 -0.00000 0.00000 -0.00000 -3.13991 D105 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 D107 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00003 D108 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D113 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00051 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 -0.00000 0.00000 0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.675764D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713804 2.562432 2 9 0 -3.569247 -1.143941 1.731360 3 9 0 -7.010177 -1.112390 -1.438983 4 8 0 -0.873665 0.291247 -1.258026 5 7 0 -2.131451 2.040658 0.731669 6 7 0 1.550467 -1.017451 0.229480 7 7 0 -1.824178 2.743495 -0.380993 8 7 0 -3.485712 3.761335 0.752607 9 7 0 8.661915 0.927604 -1.671000 10 6 0 -1.561454 -0.209447 -0.138604 11 6 0 -0.886589 -1.561880 0.255944 12 6 0 -1.438691 0.801553 1.026223 13 6 0 -3.038261 -0.457420 -0.476341 14 6 0 -0.805198 -2.513061 -0.941166 15 6 0 0.478580 -1.382904 0.865913 16 6 0 -3.968997 -0.908053 0.461439 17 6 0 -3.519366 -0.241684 -1.770110 18 6 0 2.652342 -0.968166 1.054884 19 6 0 -5.304113 -1.135597 0.170122 20 6 0 -4.850933 -0.455926 -2.113840 21 6 0 -3.122940 2.659246 1.391428 22 6 0 2.404349 -1.315430 2.360724 23 6 0 -5.722302 -0.899862 -1.131281 24 6 0 3.949160 -0.565487 0.491110 25 6 0 -2.666620 3.762959 -0.324979 26 6 0 5.113466 -0.519756 1.274014 27 6 0 4.034963 -0.215344 -0.865016 28 6 0 6.325598 -0.137036 0.724143 29 6 0 5.242143 0.168994 -1.426806 30 6 0 6.397460 0.210559 -0.633503 31 6 0 7.645501 0.605748 -1.205341 32 1 0 -1.526749 -2.011917 1.020669 33 1 0 -0.380785 1.026750 1.183402 34 1 0 -1.859953 0.400843 1.947997 35 1 0 -0.152253 -2.099687 -1.711234 36 1 0 -1.796765 -2.677411 -1.370555 37 1 0 -0.403628 -3.479072 -0.624216 38 1 0 -1.072798 1.246438 -1.314467 39 1 0 -2.815690 0.097112 -2.521988 40 1 0 -5.988985 -1.483994 0.933940 41 1 0 -5.210754 -0.284953 -3.122151 42 1 0 -3.536270 2.282180 2.316552 43 1 0 3.087458 -1.360536 3.196794 44 1 0 -2.681010 4.529524 -1.087738 45 1 0 5.079897 -0.786076 2.325147 46 1 0 3.137042 -0.249027 -1.471422 47 1 0 7.218688 -0.105854 1.339000 48 1 0 5.296457 0.437738 -2.476454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610613 4.273448 6.297596 0.000000 5 N 5.075422 3.634324 6.201243 2.932806 0.000000 6 N 2.562361 5.336958 8.722236 3.130780 4.812561 7 N 5.930103 4.755992 6.548417 2.772396 1.351449 8 N 7.155961 5.002666 6.401415 4.786119 2.189792 9 N 9.352614 12.863463 15.806007 9.565708 11.113436 10 C 3.861231 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672127 2.970090 6.386068 2.407791 1.449849 13 C 5.017570 2.372172 4.139056 2.420126 2.919244 14 C 3.916346 4.081281 6.380553 2.822983 5.029282 15 C 1.749924 4.146204 7.840102 3.023651 4.307095 16 C 5.229517 1.352089 3.591953 3.738444 3.484896 17 C 6.259359 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260726 9.980202 4.400955 5.660580 19 C 6.536792 2.333944 2.345295 4.868713 4.524347 20 C 7.405311 4.111162 2.355570 4.136345 4.661056 21 C 5.958792 3.844343 6.111225 4.205504 1.342007 22 C 1.711966 6.009106 10.154422 5.140247 5.872873 23 C 7.497864 3.590255 1.341071 4.994405 5.001145 24 C 3.979086 7.641942 11.141428 5.201261 6.619947 25 C 7.072241 5.396382 6.623936 4.017219 2.090271 26 C 4.702263 8.717126 12.437616 6.550931 7.703161 27 C 4.977246 8.088725 11.096362 4.950325 6.757486 28 C 6.077375 9.996815 13.545232 7.479426 8.732931 29 C 6.294723 9.451900 12.319149 6.119358 7.907720 30 C 6.767011 10.332595 13.496804 7.298343 8.829229 31 C 8.191564 11.724172 14.757895 8.525132 10.069745 32 H 2.767123 2.330293 6.076760 3.305078 4.107622 33 H 3.270283 3.895953 7.443229 2.597011 2.072897 34 H 3.416094 2.314082 6.347149 3.356093 2.059650 35 H 4.385220 4.943759 6.933974 2.538188 5.198794 36 H 4.784486 3.887814 5.443678 3.110902 5.176054 37 H 3.821720 4.585054 7.064808 3.852007 5.940642 38 H 5.207875 4.606869 6.389996 0.977358 2.436843 39 H 6.469668 4.494333 4.497723 2.325242 3.851214 40 H 6.938361 2.570340 2.609920 5.841463 5.229212 41 H 8.360997 5.195092 2.599159 4.755766 5.453670 42 H 5.866390 3.475894 6.139640 4.881688 2.131596 43 H 2.446067 6.819540 11.113695 6.185815 6.699401 44 H 8.005372 6.397225 7.120130 4.610692 3.131567 45 H 4.432919 8.676886 12.666690 7.031690 7.907790 46 H 4.909957 7.485519 10.183933 4.052555 6.152503 47 H 6.775320 10.844866 14.532409 8.508138 9.612568 48 H 7.118626 9.940227 12.447187 6.290980 8.248347 6 7 8 9 10 6 N 0.000000 7 N 5.089757 0.000000 8 N 6.962295 2.254271 0.000000 9 N 7.613655 10.720062 12.707034 0.000000 10 C 3.236110 2.974499 4.501570 10.399923 0.000000 11 C 2.497268 4.452080 5.944639 10.054082 1.562109 12 C 3.588682 2.428991 3.609082 10.455292 1.547260 13 C 4.676349 3.424754 4.416833 11.842280 1.535094 14 C 3.025958 5.383632 7.030082 10.099359 2.553951 15 C 1.299056 4.887192 6.495509 8.873632 2.558866 16 C 5.525419 4.317840 4.703353 12.940512 2.577666 17 C 5.504851 3.703323 4.731743 12.237674 2.548779 18 C 1.377625 5.989775 7.754692 6.865810 4.444789 19 C 6.855855 5.240327 5.256027 14.237151 3.867889 20 C 6.839911 4.732896 5.278791 13.590707 3.844864 21 C 6.058791 2.198944 1.324499 12.298774 3.606749 22 C 2.315191 6.470884 7.940554 7.774517 4.816372 23 C 7.399910 5.388167 5.502556 14.509880 4.332982 24 C 2.454883 6.711286 8.606224 5.395748 5.557893 25 C 6.398716 1.323689 1.353553 11.755284 4.127486 26 C 3.746160 7.843390 9.620056 4.833160 6.829813 27 C 2.830904 6.581683 8.659747 4.833696 5.643367 28 C 4.880748 8.714221 10.557457 3.511202 7.934429 29 C 4.216563 7.593068 9.686599 3.511404 6.934812 30 C 5.074061 8.606676 10.592752 2.591969 7.985340 31 C 6.468611 9.742912 11.734359 1.163411 9.304327 32 H 3.329295 4.966595 6.102445 10.940509 2.143366 33 H 2.969589 2.734580 4.159821 9.483030 2.160987 34 H 4.073798 3.303558 3.919816 11.139314 2.194416 35 H 2.799439 5.293514 7.178721 9.319639 2.834081 36 H 4.064424 5.510554 6.986974 11.066634 2.768378 37 H 3.256818 6.387289 7.988640 10.134032 3.502403 38 H 3.793479 1.917583 4.052117 9.746455 1.934177 39 H 5.279787 3.545462 4.959681 11.539034 2.710647 40 H 7.586650 6.078349 5.814872 15.074826 4.730523 41 H 7.581827 5.306067 5.861908 14.000967 4.714302 42 H 6.412357 3.228129 2.153226 12.904695 4.016951 43 H 3.359316 7.332653 8.684133 7.746326 5.836289 44 H 7.099957 2.103223 2.150471 11.915367 4.961059 45 H 4.111233 8.212632 9.824535 5.633536 7.107047 46 H 2.449645 5.895586 8.055443 5.652301 4.884039 47 H 5.847288 9.635902 11.396630 3.494429 8.904210 48 H 4.844800 7.772446 9.929734 3.495001 7.274293 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876381 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814836 4.491105 17 C 3.574818 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457496 5.915105 4.280830 2.221027 19 C 4.438874 4.407601 2.451923 4.834522 5.829650 20 C 4.749214 4.804648 2.442783 4.687744 6.175915 21 C 4.910040 2.533988 3.634465 6.129084 5.439309 22 C 3.914219 4.586008 6.197348 4.757940 2.438770 23 C 5.074128 5.089102 2.797995 5.178461 6.532461 24 C 4.942932 5.584271 7.054905 5.333702 3.585188 25 C 5.644457 3.479007 4.239413 6.575181 6.147391 26 C 6.174395 6.688649 8.337762 6.626528 4.732203 27 C 5.224116 5.879775 7.088030 5.358401 4.123976 28 C 7.366481 7.826646 9.445933 7.698507 5.979959 29 C 6.587027 7.145000 8.358281 6.633219 5.509672 30 C 7.549174 8.031764 9.460641 7.706559 6.310351 31 C 8.923594 9.356322 10.761251 9.011719 7.720725 32 H 1.094141 2.814853 2.634800 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150202 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133911 35 H 2.167550 4.191155 3.542745 1.090972 2.748348 36 H 2.172171 4.239805 2.696162 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787452 3.751569 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147833 5.092879 3.427757 5.607731 6.468712 41 H 5.633868 5.711214 3.427796 5.397229 7.034108 42 H 5.103304 2.873507 3.943814 6.408261 5.626385 43 H 4.947948 5.465531 7.199442 5.796878 3.498536 44 H 6.490811 4.462057 5.036967 7.289592 6.982590 45 H 6.362581 6.833722 8.594233 6.948786 4.863917 46 H 4.571322 5.317826 6.258432 4.576929 3.717020 47 H 8.305934 8.710421 10.422287 8.681967 6.876317 48 H 7.049434 7.600218 8.617962 6.949425 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648152 6.826299 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782369 4.309046 6.828269 4.544220 4.997716 22 C 6.662791 7.301173 1.373794 8.015701 8.567356 23 C 2.368734 2.386258 8.655555 1.387120 1.386285 24 C 7.925619 7.810048 1.470282 9.276374 9.178203 25 C 4.912535 4.341976 7.251132 5.585459 5.076440 26 C 9.127004 9.158047 2.511219 10.493989 10.524775 27 C 8.142647 7.608402 2.482821 9.441225 8.976447 28 C 10.326769 10.156554 3.780606 11.685643 11.535627 29 C 9.464174 8.777845 3.762843 10.745960 10.135716 30 C 10.483970 9.991989 4.273869 11.806133 11.364944 31 C 11.830736 11.211216 5.702409 13.138367 12.574315 32 H 2.737851 3.859106 4.307597 3.969868 4.826641 33 H 4.140044 4.492533 3.632639 5.471896 5.749118 34 H 2.893291 4.121992 4.799234 4.169379 5.116497 35 H 4.550607 3.846179 4.098476 5.568719 4.994160 36 H 3.347449 3.009944 5.347787 4.129451 3.849079 37 H 4.527763 4.636980 4.296857 5.489773 5.580047 38 H 4.022890 2.899624 4.939126 5.077611 4.220350 39 H 3.352806 1.084095 6.620288 3.867722 2.148173 40 H 2.152978 3.867071 8.657554 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715681 4.803226 7.103201 4.406090 5.371586 43 H 7.581587 8.340989 2.220599 8.923553 9.593707 44 H 5.798802 4.892126 7.953620 6.368397 5.533187 45 H 9.239631 9.540169 2.745860 10.611031 10.882785 46 H 7.393649 6.663110 2.671015 8.644870 8.016437 47 H 11.250686 11.179930 4.655730 12.619319 12.558679 48 H 9.812798 8.870134 4.630147 11.038652 10.193118 21 22 23 24 25 21 C 0.000000 22 C 6.876664 0.000000 23 C 5.078188 8.854900 0.000000 24 C 7.824581 2.538565 9.812295 0.000000 25 C 2.091044 7.662752 5.632869 7.947955 0.000000 26 C 8.829396 3.025451 11.106025 1.403794 9.023756 27 C 8.036814 3.778160 9.784870 1.403225 7.812154 28 C 9.876200 4.409445 12.213779 2.425971 9.857515 29 C 9.171609 4.960037 11.020383 2.426864 8.756663 30 C 10.036654 5.219097 12.180700 2.803779 9.740240 31 C 11.265850 6.624003 13.452527 4.232337 10.820483 32 H 4.950258 4.211220 4.844607 5.688424 6.038152 33 H 3.198082 3.824770 6.131998 4.665073 3.871317 34 H 2.646750 4.615216 5.107986 6.066475 4.137748 35 H 6.410845 4.871562 5.727248 4.901600 6.527968 36 H 6.153632 5.781591 4.315874 6.398568 6.582419 37 H 7.009738 4.634215 5.932768 5.355342 7.593267 38 H 3.677088 5.671045 5.124261 5.635889 3.138827 39 H 4.687618 7.285943 3.372894 7.435119 4.276390 40 H 5.058650 8.515409 2.162745 9.990319 6.336679 41 H 5.779245 9.440000 2.145544 9.850806 5.539169 42 H 1.081145 6.945193 5.176068 8.214201 3.150664 43 H 7.614922 1.080595 9.826307 2.948790 8.471275 44 H 3.136799 8.480345 6.223309 8.509469 1.081494 45 H 8.945871 2.727644 11.342281 2.165853 9.366185 46 H 7.472706 4.044675 8.889727 2.147374 7.147927 47 H 10.705036 5.068023 13.198559 3.408812 10.745039 48 H 9.527951 5.902218 11.180863 3.410001 8.893623 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810520 6.141346 8.078519 7.520931 8.394569 33 H 5.708475 5.023708 6.822088 6.258294 7.064837 34 H 7.066141 6.560699 8.293997 7.866564 8.653626 35 H 6.255852 4.669006 7.193443 5.858952 7.028335 36 H 7.707173 6.350307 8.764362 7.592852 8.719458 37 H 6.542106 5.514617 7.633463 6.769584 7.737459 38 H 6.934662 5.331795 7.797833 6.407182 7.572418 39 H 8.812587 7.055114 9.703368 8.132236 9.405392 40 H 11.149432 10.262809 12.389805 11.594987 12.599699 41 H 11.223677 9.517499 12.161550 10.599213 11.882321 42 H 9.151812 8.583913 10.278366 9.774396 10.567565 43 H 2.916969 4.325221 4.253999 5.325393 5.300532 44 H 9.582639 8.226036 10.304304 9.050168 10.063718 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384784 3.251648 0.000000 34 H 10.016945 2.606219 1.778850 0.000000 35 H 8.269237 3.059450 4.266820 4.749617 0.000000 36 H 9.998141 2.496746 4.716832 4.526856 1.776020 37 H 9.044995 2.473781 4.854940 4.877592 1.774120 38 H 8.742490 4.034330 2.601248 3.460971 3.493048 39 H 10.555984 4.319698 4.530222 4.581098 3.546427 40 H 13.958608 4.494193 6.149632 4.650787 6.437659 41 H 13.028845 5.806657 6.602042 6.115929 5.556292 42 H 11.842557 4.914952 3.580114 2.546625 6.846560 43 H 6.634820 5.143026 4.667075 5.398039 5.927125 44 H 11.047474 6.969085 4.766396 5.189974 7.122485 45 H 4.580813 6.844861 5.865916 7.050713 6.737458 46 H 4.596482 5.573979 4.588115 6.089723 3.781787 47 H 2.676233 8.956399 7.684985 9.113142 8.222535 48 H 2.676185 8.049026 6.780306 8.413759 6.059086 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990472 4.822311 0.000000 39 H 3.172063 4.712608 2.411791 0.000000 40 H 4.930481 6.132243 6.056359 4.951074 0.000000 41 H 4.521865 6.288922 4.768183 2.498500 4.300606 42 H 6.420138 7.187043 4.508409 5.357726 4.702286 43 H 6.815458 5.592494 6.667497 8.347237 9.355082 44 H 7.266483 8.339001 3.662841 4.660632 7.154877 45 H 8.032674 6.783805 7.431928 9.306720 11.177777 46 H 5.499970 4.866959 4.470324 6.054628 9.518155 47 H 9.758739 8.563441 8.810126 10.753473 13.285555 48 H 7.825660 7.159829 6.524693 8.119423 11.945084 41 42 43 44 45 41 H 0.000000 42 H 6.242881 0.000000 43 H 10.485527 7.610386 0.000000 44 H 5.806689 4.167878 9.291138 0.000000 45 H 11.654256 9.146180 2.249353 10.006751 0.000000 46 H 8.509518 8.080151 4.798975 7.538666 4.298493 47 H 13.207005 11.060173 4.700286 11.197313 2.451451 48 H 10.551810 10.217237 6.348166 9.072554 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741420 0.0622866 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2526745301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2472 690. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1449 725. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.87D-09 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000454 -0.000003141 -0.000002115 2 9 0.000000299 -0.000002319 -0.000000748 3 9 -0.000000162 0.000001433 -0.000000231 4 8 -0.000000199 0.000001484 0.000000596 5 7 0.000000012 -0.000001029 0.000002934 6 7 0.000000077 -0.000000252 -0.000001373 7 7 -0.000000187 0.000000356 0.000003784 8 7 -0.000000088 -0.000001085 0.000005256 9 7 -0.000000289 0.000002408 -0.000000005 10 6 -0.000000022 0.000000087 0.000000112 11 6 0.000000100 -0.000000372 -0.000001683 12 6 0.000000110 -0.000001341 0.000001308 13 6 -0.000000049 0.000000428 -0.000000028 14 6 -0.000000022 0.000001096 -0.000002866 15 6 0.000000188 -0.000001069 -0.000001641 16 6 0.000000098 -0.000000759 -0.000000441 17 6 -0.000000238 0.000001995 0.000000343 18 6 0.000000193 -0.000001208 -0.000001442 19 6 0.000000075 -0.000000476 -0.000000494 20 6 -0.000000292 0.000002359 0.000000257 21 6 0.000000122 -0.000001906 0.000003823 22 6 0.000000402 -0.000002817 -0.000001850 23 6 -0.000000127 0.000001112 -0.000000164 24 6 0.000000104 -0.000000454 -0.000001144 25 6 -0.000000196 0.000000263 0.000005102 26 6 0.000000205 -0.000001359 -0.000001268 27 6 -0.000000123 0.000001218 -0.000000750 28 6 0.000000096 -0.000000630 -0.000000964 29 6 -0.000000208 0.000001955 -0.000000440 30 6 -0.000000094 0.000001043 -0.000000569 31 6 -0.000000207 0.000001795 -0.000000251 32 1 0.000000243 -0.000001351 -0.000002132 33 1 0.000000123 -0.000001499 0.000001433 34 1 0.000000271 -0.000002499 0.000000872 35 1 -0.000000160 0.000002070 -0.000002439 36 1 -0.000000079 0.000001581 -0.000002912 37 1 0.000000062 0.000000725 -0.000004101 38 1 -0.000000248 0.000001534 0.000001810 39 1 -0.000000374 0.000002953 0.000000645 40 1 0.000000200 -0.000001440 -0.000000836 41 1 -0.000000445 0.000003582 0.000000523 42 1 0.000000228 -0.000003025 0.000003441 43 1 0.000000529 -0.000003815 -0.000002005 44 1 -0.000000365 0.000001200 0.000006073 45 1 0.000000371 -0.000002656 -0.000001588 46 1 -0.000000204 0.000001922 -0.000000648 47 1 0.000000198 -0.000001351 -0.000001064 48 1 -0.000000383 0.000003252 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006073 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000025 RMS 0.000000007 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 86 DE= 5.64D-11 DEPred=-7.68D-12 R=-7.35D+00 Trust test=-7.35D+00 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00046 0.00198 0.00321 0.00356 0.00508 Eigenvalues --- 0.00527 0.00986 0.01252 0.01374 0.01483 Eigenvalues --- 0.01772 0.01826 0.01828 0.01957 0.02061 Eigenvalues --- 0.02110 0.02130 0.02150 0.02163 0.02170 Eigenvalues --- 0.02179 0.02191 0.02197 0.02223 0.02233 Eigenvalues --- 0.02240 0.02261 0.02268 0.02288 0.02331 Eigenvalues --- 0.02454 0.02505 0.02917 0.03782 0.04143 Eigenvalues --- 0.04759 0.04908 0.05182 0.05545 0.05595 Eigenvalues --- 0.05660 0.05804 0.05977 0.06189 0.06660 Eigenvalues --- 0.06825 0.07950 0.08905 0.09278 0.12389 Eigenvalues --- 0.13569 0.14780 0.14976 0.15897 0.15909 Eigenvalues --- 0.15981 0.15999 0.16006 0.16007 0.16010 Eigenvalues --- 0.16058 0.16111 0.16254 0.16414 0.17187 Eigenvalues --- 0.17803 0.18417 0.19716 0.20662 0.21737 Eigenvalues --- 0.22422 0.22540 0.22968 0.23455 0.23904 Eigenvalues --- 0.23967 0.24256 0.24591 0.24748 0.24971 Eigenvalues --- 0.25081 0.25792 0.25925 0.26281 0.27045 Eigenvalues --- 0.27532 0.28652 0.29302 0.30330 0.31690 Eigenvalues --- 0.32105 0.32845 0.33642 0.34371 0.34436 Eigenvalues --- 0.34509 0.34549 0.34621 0.34830 0.35186 Eigenvalues --- 0.35383 0.35397 0.35460 0.35482 0.35524 Eigenvalues --- 0.35594 0.35621 0.35876 0.35982 0.36376 Eigenvalues --- 0.38250 0.40801 0.41216 0.41751 0.42189 Eigenvalues --- 0.42838 0.43284 0.44626 0.45361 0.45580 Eigenvalues --- 0.46341 0.47024 0.47090 0.47536 0.47623 Eigenvalues --- 0.47703 0.48479 0.49865 0.51468 0.51946 Eigenvalues --- 0.53256 0.54561 0.55427 0.56575 0.61051 Eigenvalues --- 0.62636 0.65416 1.25362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.06033724D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.55541897D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86956 -0.00000 0.00000 0.00000 0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 -0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 0.00000 0.00000 -0.72555 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00000 -0.00000 -0.01046 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 -0.00000 0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 0.00000 -0.00000 -0.00000 1.22424 D36 1.17167 -0.00000 0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00000 -0.00000 -2.94038 D38 -0.89264 -0.00000 0.00000 -0.00000 -0.00000 -0.89264 D39 1.15747 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 -0.00000 0.00000 -0.00000 -0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 -0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92720 -0.00000 0.00000 -0.00001 -0.00001 1.92718 D64 -1.24573 -0.00000 0.00000 -0.00001 -0.00001 -1.24575 D65 -2.17265 -0.00000 0.00000 -0.00001 -0.00001 -2.17266 D66 0.93760 -0.00000 0.00000 -0.00001 -0.00001 0.93759 D67 -0.11050 -0.00000 0.00000 -0.00001 -0.00001 -0.11052 D68 2.99975 -0.00000 0.00000 -0.00001 -0.00001 2.99974 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13868 -0.00000 0.00000 -0.00001 -0.00001 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12047 -0.00000 0.00000 -0.00004 -0.00004 -3.12051 D90 0.02145 -0.00000 0.00000 -0.00004 -0.00004 0.02140 D91 0.02001 -0.00000 0.00000 -0.00005 -0.00005 0.01997 D92 -3.12126 -0.00000 0.00000 -0.00005 -0.00005 -3.12130 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 0.00200 -0.00000 0.00000 -0.00001 -0.00001 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13991 -0.00000 0.00000 -0.00001 -0.00001 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00063 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.325155D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713787 2.562429 2 9 0 -3.569250 -1.143958 1.731352 3 9 0 -7.010172 -1.112392 -1.438998 4 8 0 -0.873666 0.291264 -1.258017 5 7 0 -2.131464 2.040656 0.731688 6 7 0 1.550470 -1.017448 0.229474 7 7 0 -1.824190 2.743503 -0.380968 8 7 0 -3.485732 3.761326 0.752635 9 7 0 8.661930 0.927562 -1.671010 10 6 0 -1.561456 -0.209441 -0.138601 11 6 0 -0.886587 -1.561874 0.255938 12 6 0 -1.438699 0.801551 1.026234 13 6 0 -3.038261 -0.457416 -0.476342 14 6 0 -0.805193 -2.513047 -0.941177 15 6 0 0.478582 -1.382898 0.865908 16 6 0 -3.968997 -0.908061 0.461431 17 6 0 -3.519365 -0.241671 -1.770111 18 6 0 2.652344 -0.968158 1.054880 19 6 0 -5.304112 -1.135607 0.170110 20 6 0 -4.850930 -0.455914 -2.113845 21 6 0 -3.122957 2.659233 1.391449 22 6 0 2.404350 -1.315414 2.360721 23 6 0 -5.722299 -0.899862 -1.131292 24 6 0 3.949164 -0.565486 0.491105 25 6 0 -2.666637 3.762963 -0.324948 26 6 0 5.113459 -0.519702 1.274023 27 6 0 4.034981 -0.215403 -0.865036 28 6 0 6.325593 -0.136993 0.724151 29 6 0 5.242164 0.168923 -1.426827 30 6 0 6.397470 0.210539 -0.633511 31 6 0 7.645514 0.605716 -1.205350 32 1 0 -1.526744 -2.011919 1.020662 33 1 0 -0.380794 1.026752 1.183417 34 1 0 -1.859962 0.400833 1.948005 35 1 0 -0.152250 -2.099666 -1.711243 36 1 0 -1.796760 -2.677398 -1.370566 37 1 0 -0.403619 -3.479059 -0.624234 38 1 0 -1.072801 1.246455 -1.314451 39 1 0 -2.815688 0.097134 -2.521984 40 1 0 -5.988984 -1.484013 0.933923 41 1 0 -5.210750 -0.284933 -3.122156 42 1 0 -3.536289 2.282158 2.316568 43 1 0 3.087458 -1.360519 3.196792 44 1 0 -2.681028 4.529533 -1.087701 45 1 0 5.079878 -0.785969 2.325169 46 1 0 3.137069 -0.249126 -1.471453 47 1 0 7.218674 -0.105769 1.339020 48 1 0 5.296489 0.437618 -2.476487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753221 4.678896 0.000000 4 O 4.610604 4.273448 6.297596 0.000000 5 N 5.075407 3.634325 6.201241 2.932806 0.000000 6 N 2.562361 5.336963 8.722237 3.130782 4.812573 7 N 5.930087 4.755994 6.548416 2.772397 1.351449 8 N 7.155946 5.002667 6.401411 4.786119 2.189792 9 N 9.352613 12.863476 15.806013 9.565721 11.113473 10 C 3.861223 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369706 2.392979 3.841130 12 C 3.672114 2.970091 6.386068 2.407791 1.449849 13 C 5.017566 2.372172 4.139056 2.420126 2.919243 14 C 3.916352 4.081277 6.380551 2.822984 5.029282 15 C 1.749924 4.146206 7.840103 3.023649 4.307095 16 C 5.229516 1.352089 3.591953 3.738444 3.484896 17 C 6.259356 3.616193 3.612967 2.746995 3.659820 18 C 2.537978 6.260730 9.980203 4.400952 5.660585 19 C 6.536792 2.333944 2.345295 4.868713 4.524347 20 C 7.405310 4.111162 2.355570 4.136345 4.661054 21 C 5.958778 3.844344 6.111222 4.205503 1.342007 22 C 1.711966 6.009109 10.154423 5.140240 5.872866 23 C 7.497865 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641949 11.141430 5.201263 6.619961 25 C 7.072226 5.396383 6.623933 4.017219 2.090271 26 C 4.702262 8.717125 12.437612 6.550920 7.703146 27 C 4.977247 8.088743 11.096371 4.950350 6.757542 28 C 6.077374 9.996817 13.545230 7.479420 8.732927 29 C 6.294724 9.451918 12.319158 6.119382 7.907778 30 C 6.767011 10.332606 13.496808 7.298352 8.829259 31 C 8.191564 11.724184 14.757900 8.525144 10.069779 32 H 2.767124 2.330293 6.076764 3.305078 4.107621 33 H 3.270266 3.895954 7.443229 2.597011 2.072897 34 H 3.416082 2.314083 6.347149 3.356093 2.059650 35 H 4.385225 4.943756 6.933969 2.538189 5.198795 36 H 4.784491 3.887808 5.443675 3.110904 5.176054 37 H 3.821732 4.585051 7.064808 3.852008 5.940642 38 H 5.207863 4.606869 6.389996 0.977358 2.436843 39 H 6.469664 4.494334 4.497723 2.325242 3.851211 40 H 6.938363 2.570340 2.609920 5.841463 5.229211 41 H 8.360996 5.195092 2.599159 4.755766 5.453667 42 H 5.866378 3.475894 6.139635 4.881688 2.131596 43 H 2.446067 6.819543 11.113697 6.185807 6.699393 44 H 8.005356 6.397226 7.120128 4.610693 3.131567 45 H 4.432917 8.676876 12.666681 7.031667 7.907745 46 H 4.909959 7.485545 10.183947 4.052600 6.152590 47 H 6.775319 10.844863 14.532403 8.508126 9.612547 48 H 7.118627 9.940252 12.447202 6.291017 8.248430 6 7 8 9 10 6 N 0.000000 7 N 5.089767 0.000000 8 N 6.962307 2.254271 0.000000 9 N 7.613656 10.720101 12.707083 0.000000 10 C 3.236115 2.974499 4.501570 10.399936 0.000000 11 C 2.497268 4.452080 5.944638 10.054083 1.562109 12 C 3.588693 2.428991 3.609082 10.455320 1.547260 13 C 4.676352 3.424754 4.416831 11.842291 1.535094 14 C 3.025953 5.383633 7.030082 10.099350 2.553951 15 C 1.299056 4.887192 6.495510 8.873633 2.558866 16 C 5.525423 4.317841 4.703352 12.940523 2.577666 17 C 5.504852 3.703322 4.731740 12.237682 2.548778 18 C 1.377625 5.989778 7.754698 6.865810 4.444790 19 C 6.855858 5.240328 5.256025 14.237160 3.867889 20 C 6.839912 4.732894 5.278787 13.590714 3.844864 21 C 6.058803 2.198944 1.324499 12.298817 3.606748 22 C 2.315191 6.470874 7.940547 7.774517 4.816368 23 C 7.399911 5.388167 5.502553 14.509887 4.332982 24 C 2.454883 6.711299 8.606240 5.395748 5.557898 25 C 6.398727 1.323689 1.353553 11.755331 4.127486 26 C 3.746161 7.843371 9.620038 4.833161 6.829806 27 C 2.830905 6.581743 8.659813 4.833696 5.643390 28 C 4.880748 8.714213 10.557452 3.511203 7.934427 29 C 4.216564 7.593132 9.686670 3.511404 6.934835 30 C 5.074062 8.606706 10.592788 2.591969 7.985350 31 C 6.468612 9.742948 11.734403 1.163411 9.304339 32 H 3.329294 4.966596 6.102444 10.940508 2.143367 33 H 2.969603 2.734580 4.159821 9.483062 2.160987 34 H 4.073809 3.303558 3.919815 11.139341 2.194416 35 H 2.799435 5.293515 7.178720 9.319630 2.834081 36 H 4.064420 5.510555 6.986972 11.066625 2.768378 37 H 3.256810 6.387290 7.988640 10.134013 3.502403 38 H 3.793484 1.917584 4.052117 9.746478 1.934177 39 H 5.279788 3.545460 4.959677 11.539042 2.710647 40 H 7.586653 6.078349 5.814871 15.074835 4.730523 41 H 7.581827 5.306064 5.861903 14.000972 4.714302 42 H 6.412369 3.228129 2.153226 12.904737 4.016950 43 H 3.359316 7.332642 8.684125 7.746325 5.836285 44 H 7.099967 2.103223 2.150471 11.915416 4.961059 45 H 4.111233 8.212582 9.824481 5.633537 7.107029 46 H 2.449646 5.895683 8.055544 5.652301 4.884077 47 H 5.847288 9.635876 11.396604 3.494430 8.904201 48 H 4.844801 7.772540 9.929837 3.495001 7.274325 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070551 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105509 1.395984 3.814833 4.491106 17 C 3.574819 3.638272 1.397084 3.634970 4.922863 18 C 3.676253 4.457502 5.915106 4.280828 2.221027 19 C 4.438874 4.407601 2.451923 4.834519 5.829652 20 C 4.749215 4.804647 2.442783 4.687743 6.175915 21 C 4.910040 2.533988 3.634463 6.129083 5.439311 22 C 3.914220 4.586003 6.197346 4.757943 2.438770 23 C 5.074129 5.089101 2.797995 5.178459 6.532462 24 C 4.942932 5.584283 7.054909 5.333698 3.585189 25 C 5.644457 3.479006 4.239413 6.575181 6.147391 26 C 6.174396 6.688638 8.337757 6.626536 4.732203 27 C 5.224117 5.879819 7.088047 5.358381 4.123977 28 C 7.366481 7.826644 9.445931 7.698511 5.979959 29 C 6.587028 7.145045 8.358299 6.633200 5.509673 30 C 7.549176 8.031787 9.460649 7.706552 6.310351 31 C 8.923595 9.356348 10.761261 9.011710 7.720726 32 H 1.094141 2.814852 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577935 34 H 2.768170 1.089816 2.828858 4.236816 3.133914 35 H 2.167550 4.191156 3.542742 1.090972 2.748348 36 H 2.172171 4.239804 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222966 2.410524 2.732880 3.787453 3.751567 39 H 3.767041 3.870679 2.131130 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607727 6.468714 41 H 5.633869 5.711213 3.427796 5.397229 7.034108 42 H 5.103303 2.873507 3.943811 6.408259 5.626388 43 H 4.947948 5.465525 7.199440 5.796882 3.498536 44 H 6.490811 4.462057 5.036967 7.289593 6.982590 45 H 6.362581 6.833688 8.594218 6.948804 4.863917 46 H 4.571323 5.317896 6.258460 4.576894 3.717021 47 H 8.305935 8.710406 10.422279 8.681977 6.876317 48 H 7.049436 7.600280 8.617988 6.949397 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648154 6.826298 0.000000 19 C 1.385344 2.783685 8.007250 0.000000 20 C 2.759401 1.391805 8.161025 2.425656 0.000000 21 C 3.782368 4.309042 6.828276 4.544218 4.997712 22 C 6.662792 7.301171 1.373794 8.015703 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925624 7.810049 1.470282 9.276378 9.178204 25 C 4.912535 4.341973 7.251136 5.585458 5.076437 26 C 9.127000 9.158040 2.511219 10.493986 10.524769 27 C 8.142663 7.608416 2.482822 9.441238 8.976458 28 C 10.326769 10.156549 3.780605 11.685643 11.535623 29 C 9.464191 8.777859 3.762843 10.745974 10.135727 30 C 10.483979 9.991995 4.273869 11.806140 11.364949 31 C 11.830746 11.211223 5.702409 13.138376 12.574320 32 H 2.737853 3.859109 4.307596 3.969870 4.826644 33 H 4.140044 4.492532 3.632645 5.471896 5.749118 34 H 2.893291 4.121991 4.799241 4.169380 5.116496 35 H 4.550604 3.846176 4.098475 5.568715 4.994157 36 H 3.347444 3.009945 5.347786 4.129446 3.849079 37 H 4.527761 4.636981 4.296854 5.489771 5.580047 38 H 4.022890 2.899623 4.939124 5.077611 4.220349 39 H 3.352806 1.084095 6.620286 3.867722 2.148174 40 H 2.152978 3.867071 8.657557 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715679 4.803222 7.103209 4.406087 5.371581 43 H 7.581588 8.340986 2.220599 8.923555 9.593705 44 H 5.798802 4.892124 7.953623 6.368396 5.533185 45 H 9.239619 9.540154 2.745860 10.611021 10.882772 46 H 7.393674 6.663134 2.671016 8.644890 8.016455 47 H 11.250681 11.179921 4.655730 12.619314 12.558671 48 H 9.812821 8.870156 4.630147 11.038671 10.193136 21 22 23 24 25 21 C 0.000000 22 C 6.876659 0.000000 23 C 5.078184 8.854900 0.000000 24 C 7.824598 2.538564 9.812297 0.000000 25 C 2.091044 7.662743 5.632867 7.947970 0.000000 26 C 8.829381 3.025449 11.106021 1.403794 9.023736 27 C 8.036874 3.778160 9.784881 1.403225 7.812220 28 C 9.876197 4.409443 12.213777 2.425971 9.857508 29 C 9.171673 4.960038 11.020394 2.426864 8.756734 30 C 10.036688 5.219097 12.180705 2.803780 9.740275 31 C 11.265890 6.624003 13.452534 4.232337 10.820525 32 H 4.950257 4.211220 4.844611 5.688424 6.038152 33 H 3.198082 3.824763 6.131997 4.665089 3.871317 34 H 2.646750 4.615213 5.107986 6.066488 4.137748 35 H 6.410844 4.871565 5.727243 4.901596 6.527968 36 H 6.153630 5.781594 4.315871 6.398565 6.582420 37 H 7.009737 4.634221 5.932767 5.355334 7.593267 38 H 3.677088 5.671036 5.124261 5.635894 3.138827 39 H 4.687614 7.285939 3.372894 7.435119 4.276387 40 H 5.058649 8.515411 2.162745 9.990324 6.336679 41 H 5.779241 9.439998 2.145544 9.850806 5.539165 42 H 1.081145 6.945190 5.176063 8.214219 3.150664 43 H 7.614915 1.080595 9.826308 2.948789 8.471264 44 H 3.136799 8.480336 6.223308 8.509482 1.081494 45 H 8.945823 2.727641 11.342271 2.165853 9.366130 46 H 7.472797 4.044677 8.889745 2.147374 7.148030 47 H 10.705014 5.068021 13.198553 3.408811 10.745010 48 H 9.528042 5.902218 11.180880 3.410001 8.893729 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520930 8.394568 33 H 5.708463 5.023762 6.822086 6.258347 7.064864 34 H 7.066133 6.560740 8.293997 7.866605 8.653648 35 H 6.255860 4.668985 7.193448 5.858933 7.028328 36 H 7.707180 6.350290 8.764366 7.592836 8.719451 37 H 6.542119 5.514581 7.633469 6.769549 7.737444 38 H 6.934647 5.331834 7.797825 6.407222 7.572434 39 H 8.812578 7.055128 9.703362 8.132251 9.405396 40 H 11.149431 10.262822 12.389806 11.595000 12.599707 41 H 11.223671 9.517508 12.161545 10.599223 11.882323 42 H 9.151800 8.583970 10.278365 9.774457 10.567598 43 H 2.916967 4.325222 4.253997 5.325393 5.300531 44 H 9.582617 8.226104 10.304295 9.050243 10.063753 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384814 3.251647 0.000000 34 H 10.016970 2.606217 1.778850 0.000000 35 H 8.269229 3.059450 4.266823 4.749618 0.000000 36 H 9.998133 2.496746 4.716833 4.526855 1.776020 37 H 9.044978 2.473781 4.854941 4.877592 1.774120 38 H 8.742509 4.034330 2.601248 3.460970 3.493048 39 H 10.555990 4.319701 4.530220 4.581097 3.546426 40 H 13.958617 4.494196 6.149633 4.650788 6.437655 41 H 13.028849 5.806661 6.602041 6.115928 5.556289 42 H 11.842596 4.914951 3.580115 2.546624 6.846559 43 H 6.634819 5.143027 4.667067 5.398036 5.927129 44 H 11.047518 6.969086 4.766396 5.189974 7.122486 45 H 4.580813 6.844863 5.865875 7.050683 6.737476 46 H 4.596481 5.573978 4.588198 6.089783 3.781748 47 H 2.676233 8.956400 7.684968 9.113130 8.222545 48 H 2.676185 8.049024 6.780378 8.413815 6.059057 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990475 4.822312 0.000000 39 H 3.172067 4.712610 2.411790 0.000000 40 H 4.930475 6.132240 6.056360 4.951074 0.000000 41 H 4.521867 6.288924 4.768182 2.498500 4.300607 42 H 6.420134 7.187041 4.508409 5.357722 4.702283 43 H 6.815461 5.592501 6.667487 8.347232 9.355085 44 H 7.266485 8.339002 3.662842 4.660629 7.154878 45 H 8.032690 6.783837 7.431894 9.306703 11.177770 46 H 5.499941 4.866900 4.470394 6.054653 9.518173 47 H 9.758749 8.563457 8.810107 10.753462 13.285552 48 H 7.825635 7.159779 6.524753 8.119447 11.945102 41 42 43 44 45 41 H 0.000000 42 H 6.242876 0.000000 43 H 10.485525 7.610381 0.000000 44 H 5.806685 4.167878 9.291126 0.000000 45 H 11.654244 9.146136 2.249349 10.006693 0.000000 46 H 8.509534 8.080235 4.798976 7.538773 4.298494 47 H 13.206997 11.060155 4.700284 11.197281 2.451451 48 H 10.551826 10.217322 6.348167 9.072666 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741424 0.0622864 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2522421394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1516. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1275 577. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2913 1151. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000402 -0.000003138 -0.000002071 2 9 0.000000318 -0.000002295 -0.000000811 3 9 -0.000000120 0.000001437 -0.000000215 4 8 -0.000000166 0.000001467 0.000000581 5 7 0.000000131 -0.000001072 0.000002881 6 7 0.000000146 -0.000000203 -0.000001334 7 7 -0.000000185 0.000000452 0.000003642 8 7 0.000000020 -0.000001105 0.000005141 9 7 -0.000000276 0.000002417 -0.000000005 10 6 0.000000055 0.000000060 0.000000033 11 6 0.000000118 -0.000000391 -0.000001671 12 6 0.000000113 -0.000001392 0.000001333 13 6 0.000000009 0.000000447 0.000000036 14 6 -0.000000025 0.000001090 -0.000002842 15 6 0.000000197 -0.000001077 -0.000001633 16 6 0.000000058 -0.000000826 -0.000000267 17 6 -0.000000331 0.000002002 0.000000206 18 6 0.000000157 -0.000001196 -0.000001530 19 6 0.000000061 -0.000000459 -0.000000538 20 6 -0.000000306 0.000002344 0.000000296 21 6 -0.000000074 -0.000001725 0.000003881 22 6 0.000000412 -0.000002823 -0.000001871 23 6 -0.000000130 0.000001127 -0.000000210 24 6 0.000000080 -0.000000452 -0.000001160 25 6 -0.000000268 0.000000197 0.000005268 26 6 0.000000203 -0.000001373 -0.000001266 27 6 -0.000000118 0.000001203 -0.000000709 28 6 0.000000141 -0.000000654 -0.000000955 29 6 -0.000000266 0.000001973 -0.000000460 30 6 -0.000000134 0.000001022 -0.000000515 31 6 -0.000000160 0.000001813 -0.000000275 32 1 0.000000198 -0.000001336 -0.000002131 33 1 0.000000139 -0.000001495 0.000001428 34 1 0.000000238 -0.000002522 0.000000917 35 1 -0.000000151 0.000002080 -0.000002448 36 1 -0.000000101 0.000001578 -0.000002920 37 1 0.000000061 0.000000727 -0.000004095 38 1 -0.000000266 0.000001561 0.000001812 39 1 -0.000000364 0.000002944 0.000000645 40 1 0.000000201 -0.000001436 -0.000000835 41 1 -0.000000427 0.000003578 0.000000542 42 1 0.000000231 -0.000003060 0.000003477 43 1 0.000000518 -0.000003825 -0.000002011 44 1 -0.000000348 0.000001152 0.000006094 45 1 0.000000376 -0.000002666 -0.000001605 46 1 -0.000000202 0.000001935 -0.000000638 47 1 0.000000207 -0.000001355 -0.000001073 48 1 -0.000000375 0.000003266 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006094 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000028 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 87 DE= -7.96D-11 DEPred=-2.33D-12 R= 3.42D+01 Trust test= 3.42D+01 RLast= 9.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00052 0.00200 0.00328 0.00364 0.00506 Eigenvalues --- 0.00525 0.00985 0.01251 0.01373 0.01484 Eigenvalues --- 0.01768 0.01821 0.01832 0.01956 0.02061 Eigenvalues --- 0.02110 0.02130 0.02150 0.02163 0.02170 Eigenvalues --- 0.02179 0.02191 0.02197 0.02223 0.02233 Eigenvalues --- 0.02240 0.02261 0.02268 0.02288 0.02328 Eigenvalues --- 0.02454 0.02504 0.02918 0.03778 0.04063 Eigenvalues --- 0.04755 0.04903 0.05177 0.05542 0.05593 Eigenvalues --- 0.05660 0.05809 0.05980 0.06191 0.06659 Eigenvalues --- 0.06826 0.07952 0.08905 0.09277 0.12386 Eigenvalues --- 0.13542 0.14754 0.14970 0.15894 0.15909 Eigenvalues --- 0.15978 0.15999 0.16006 0.16007 0.16010 Eigenvalues --- 0.16058 0.16114 0.16256 0.16412 0.17188 Eigenvalues --- 0.17814 0.18426 0.19714 0.20648 0.21730 Eigenvalues --- 0.22419 0.22536 0.22925 0.23446 0.23900 Eigenvalues --- 0.23970 0.24254 0.24591 0.24743 0.24971 Eigenvalues --- 0.25083 0.25787 0.25925 0.26265 0.27049 Eigenvalues --- 0.27530 0.28658 0.29302 0.30341 0.31685 Eigenvalues --- 0.32108 0.32849 0.33643 0.34362 0.34435 Eigenvalues --- 0.34508 0.34547 0.34620 0.34829 0.35184 Eigenvalues --- 0.35383 0.35396 0.35458 0.35481 0.35524 Eigenvalues --- 0.35595 0.35621 0.35876 0.35984 0.36372 Eigenvalues --- 0.38259 0.40789 0.41187 0.41751 0.42186 Eigenvalues --- 0.42839 0.43279 0.44634 0.45357 0.45570 Eigenvalues --- 0.46340 0.47026 0.47080 0.47535 0.47622 Eigenvalues --- 0.47704 0.48482 0.49865 0.51468 0.51949 Eigenvalues --- 0.53257 0.54558 0.55424 0.56579 0.61055 Eigenvalues --- 0.62620 0.65395 1.25356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.22720247D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22416 0.77584 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 -0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 -0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 -0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61792 0.00000 -0.00000 0.00000 -0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 -0.00000 0.00000 2.04852 R47 2.65181 0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 -0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 -0.00000 0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 -0.00000 1.79363 A8 1.79182 0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 0.00000 1.90486 A11 1.93153 0.00000 -0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 0.00000 1.97257 A17 1.85446 0.00000 -0.00000 0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 -0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 -0.00000 0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 -0.00000 1.89620 A25 1.94532 0.00000 -0.00000 0.00000 -0.00000 1.94532 A26 1.90526 -0.00000 0.00000 0.00000 0.00000 1.90526 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 -0.00000 0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 -0.00000 0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 -0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 -0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 -0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 0.00000 2.08490 A62 2.12927 0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 -0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 0.00000 2.15830 A69 2.11003 0.00000 -0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 -0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 -0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 0.00000 -0.00000 2.09501 A83 2.09624 0.00000 -0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 -0.00000 0.00000 -0.00000 -2.80481 D6 -0.72555 0.00000 -0.00000 0.00000 -0.00000 -0.72555 D7 1.39688 0.00000 -0.00000 0.00000 0.00000 1.39688 D8 3.11396 -0.00000 -0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 -0.00000 0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 -0.00000 0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00000 0.00000 -2.06823 D15 -0.01046 0.00000 0.00000 -0.00000 0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 0.00000 0.00000 0.03299 D20 -0.00835 0.00000 0.00000 -0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 -0.00000 0.00000 -3.12057 D22 0.00547 0.00000 -0.00000 0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 0.00000 -0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 -0.00000 0.00000 -0.92453 D31 1.24660 0.00000 0.00000 -0.00000 0.00000 1.24660 D32 -2.98885 0.00000 0.00000 -0.00000 0.00000 -2.98885 D33 -2.99464 -0.00000 0.00000 -0.00000 0.00000 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00000 0.00000 -0.82350 D35 1.22424 0.00000 0.00000 -0.00000 0.00000 1.22424 D36 1.17167 0.00000 0.00000 -0.00000 0.00000 1.17167 D37 -2.94038 0.00000 0.00000 -0.00000 0.00000 -2.94038 D38 -0.89264 0.00000 0.00000 -0.00000 0.00000 -0.89264 D39 1.15748 -0.00000 -0.00000 -0.00000 -0.00000 1.15747 D40 -0.92716 0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 -0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 -0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 -0.00000 0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 -0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 -0.00000 0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 0.00000 1.12786 D55 -0.97541 0.00000 0.00000 -0.00000 0.00000 -0.97541 D56 -3.06325 0.00000 0.00000 -0.00000 0.00000 -3.06324 D57 -1.07253 -0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 -0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 -0.00000 0.00000 -1.02574 D63 1.92718 0.00000 0.00001 -0.00000 0.00001 1.92719 D64 -1.24575 0.00000 0.00001 -0.00000 0.00001 -1.24574 D65 -2.17266 0.00000 0.00001 -0.00000 0.00001 -2.17265 D66 0.93759 0.00000 0.00001 -0.00000 0.00001 0.93760 D67 -0.11052 0.00000 0.00001 -0.00000 0.00001 -0.11051 D68 2.99974 0.00000 0.00001 -0.00000 0.00001 2.99975 D69 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 -0.00000 0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 0.00000 0.00000 -0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 -0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 -0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 0.00000 0.00000 3.13868 D87 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12051 0.00000 0.00003 0.00000 0.00003 -3.12048 D90 0.02140 0.00000 0.00003 0.00000 0.00003 0.02144 D91 0.01997 0.00000 0.00004 0.00000 0.00004 0.02000 D92 -3.12130 0.00000 0.00004 0.00000 0.00004 -3.12127 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D101 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D102 0.00199 0.00000 0.00000 -0.00000 0.00000 0.00200 D103 0.00026 -0.00000 0.00000 -0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13991 D105 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00063 D107 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D113 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.047633D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713799 2.562432 2 9 0 -3.569248 -1.143946 1.731358 3 9 0 -7.010175 -1.112391 -1.438987 4 8 0 -0.873665 0.291252 -1.258023 5 7 0 -2.131454 2.040658 0.731674 6 7 0 1.550468 -1.017450 0.229478 7 7 0 -1.824181 2.743497 -0.380986 8 7 0 -3.485717 3.761332 0.752613 9 7 0 8.661919 0.927592 -1.671003 10 6 0 -1.561454 -0.209445 -0.138603 11 6 0 -0.886588 -1.561878 0.255943 12 6 0 -1.438693 0.801552 1.026226 13 6 0 -3.038261 -0.457419 -0.476341 14 6 0 -0.805197 -2.513057 -0.941168 15 6 0 0.478580 -1.382902 0.865913 16 6 0 -3.968997 -0.908055 0.461437 17 6 0 -3.519366 -0.241681 -1.770111 18 6 0 2.652342 -0.968163 1.054884 19 6 0 -5.304113 -1.135600 0.170119 20 6 0 -4.850932 -0.455923 -2.113842 21 6 0 -3.122945 2.659242 1.391433 22 6 0 2.404349 -1.315425 2.360724 23 6 0 -5.722301 -0.899862 -1.131284 24 6 0 3.949161 -0.565487 0.491109 25 6 0 -2.666624 3.762960 -0.324972 26 6 0 5.113465 -0.519744 1.274016 27 6 0 4.034967 -0.215357 -0.865021 28 6 0 6.325597 -0.137026 0.724145 29 6 0 5.242148 0.168977 -1.426811 30 6 0 6.397463 0.210554 -0.633506 31 6 0 7.645504 0.605739 -1.205344 32 1 0 -1.526748 -2.011918 1.020668 33 1 0 -0.380788 1.026751 1.183406 34 1 0 -1.859956 0.400840 1.947999 35 1 0 -0.152252 -2.099682 -1.711236 36 1 0 -1.796764 -2.677408 -1.370557 37 1 0 -0.403625 -3.479069 -0.624220 38 1 0 -1.072798 1.246443 -1.314462 39 1 0 -2.815689 0.097117 -2.521987 40 1 0 -5.988985 -1.483999 0.933935 41 1 0 -5.210752 -0.284948 -3.122153 42 1 0 -3.536276 2.282174 2.316555 43 1 0 3.087458 -1.360530 3.196794 44 1 0 -2.681014 4.529526 -1.087729 45 1 0 5.079893 -0.786051 2.325152 46 1 0 3.137048 -0.249050 -1.471429 47 1 0 7.218685 -0.105835 1.339004 48 1 0 5.296464 0.437710 -2.476462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610611 4.273448 6.297596 0.000000 5 N 5.075418 3.634325 6.201242 2.932806 0.000000 6 N 2.562361 5.336959 8.722236 3.130780 4.812564 7 N 5.930098 4.755993 6.548418 2.772396 1.351449 8 N 7.155957 5.002667 6.401413 4.786119 2.189792 9 N 9.352613 12.863466 15.806008 9.565711 11.113446 10 C 3.861229 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672123 2.970090 6.386068 2.407791 1.449849 13 C 5.017569 2.372172 4.139056 2.420126 2.919244 14 C 3.916348 4.081280 6.380552 2.822983 5.029282 15 C 1.749924 4.146204 7.840102 3.023651 4.307095 16 C 5.229517 1.352089 3.591953 3.738444 3.484896 17 C 6.259358 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260727 9.980202 4.400954 5.660581 19 C 6.536792 2.333944 2.345295 4.868713 4.524347 20 C 7.405311 4.111162 2.355570 4.136345 4.661055 21 C 5.958788 3.844343 6.111224 4.205503 1.342007 22 C 1.711966 6.009107 10.154423 5.140245 5.872871 23 C 7.497865 3.590255 1.341071 4.994405 5.001145 24 C 3.979085 7.641944 11.141428 5.201261 6.619951 25 C 7.072237 5.396383 6.623935 4.017219 2.090271 26 C 4.702263 8.717126 12.437615 6.550928 7.703158 27 C 4.977246 8.088730 11.096363 4.950331 6.757499 28 C 6.077374 9.996816 13.545232 7.479424 8.732931 29 C 6.294723 9.451904 12.319151 6.119363 7.907734 30 C 6.767011 10.332598 13.496805 7.298345 8.829237 31 C 8.191564 11.724175 14.757896 8.525135 10.069754 32 H 2.767124 2.330293 6.076761 3.305078 4.107621 33 H 3.270278 3.895954 7.443229 2.597011 2.072897 34 H 3.416091 2.314082 6.347149 3.356093 2.059650 35 H 4.385221 4.943758 6.933972 2.538189 5.198794 36 H 4.784487 3.887812 5.443677 3.110902 5.176054 37 H 3.821723 4.585053 7.064808 3.852007 5.940642 38 H 5.207871 4.606869 6.389996 0.977358 2.436843 39 H 6.469667 4.494334 4.497723 2.325242 3.851213 40 H 6.938362 2.570340 2.609920 5.841463 5.229212 41 H 8.360997 5.195092 2.599159 4.755766 5.453669 42 H 5.866387 3.475894 6.139637 4.881688 2.131596 43 H 2.446067 6.819541 11.113696 6.185813 6.699399 44 H 8.005368 6.397225 7.120129 4.610692 3.131567 45 H 4.432919 8.676884 12.666688 7.031684 7.907780 46 H 4.909958 7.485525 10.183936 4.052565 6.152523 47 H 6.775320 10.844866 14.532407 8.508135 9.612565 48 H 7.118626 9.940233 12.447190 6.290989 8.248367 6 7 8 9 10 6 N 0.000000 7 N 5.089759 0.000000 8 N 6.962298 2.254271 0.000000 9 N 7.613655 10.720072 12.707048 0.000000 10 C 3.236111 2.974499 4.501570 10.399926 0.000000 11 C 2.497268 4.452080 5.944638 10.054082 1.562109 12 C 3.588685 2.428991 3.609082 10.455300 1.547260 13 C 4.676350 3.424755 4.416832 11.842283 1.535094 14 C 3.025956 5.383632 7.030082 10.099356 2.553951 15 C 1.299056 4.887192 6.495510 8.873632 2.558866 16 C 5.525420 4.317841 4.703353 12.940515 2.577667 17 C 5.504851 3.703323 4.731742 12.237676 2.548779 18 C 1.377625 5.989775 7.754694 6.865810 4.444789 19 C 6.855856 5.240328 5.256026 14.237153 3.867889 20 C 6.839911 4.732895 5.278789 13.590708 3.844864 21 C 6.058795 2.198944 1.324499 12.298786 3.606748 22 C 2.315191 6.470881 7.940553 7.774517 4.816371 23 C 7.399910 5.388168 5.502555 14.509881 4.332982 24 C 2.454883 6.711289 8.606228 5.395748 5.557894 25 C 6.398719 1.323689 1.353553 11.755296 4.127486 26 C 3.746160 7.843386 9.620053 4.833161 6.829811 27 C 2.830904 6.581697 8.659763 4.833696 5.643373 28 C 4.880748 8.714219 10.557457 3.511202 7.934429 29 C 4.216563 7.593083 9.686617 3.511404 6.934817 30 C 5.074061 8.606683 10.592762 2.591969 7.985342 31 C 6.468611 9.742921 11.734371 1.163411 9.304330 32 H 3.329295 4.966595 6.102445 10.940509 2.143366 33 H 2.969593 2.734580 4.159821 9.483039 2.160987 34 H 4.073801 3.303558 3.919816 11.139322 2.194416 35 H 2.799438 5.293514 7.178720 9.319636 2.834081 36 H 4.064423 5.510554 6.986973 11.066631 2.768378 37 H 3.256816 6.387290 7.988640 10.134027 3.502403 38 H 3.793480 1.917583 4.052117 9.746461 1.934177 39 H 5.279787 3.545462 4.959679 11.539036 2.710647 40 H 7.586651 6.078349 5.814871 15.074828 4.730523 41 H 7.581827 5.306066 5.861906 14.000967 4.714302 42 H 6.412361 3.228129 2.153226 12.904707 4.016950 43 H 3.359316 7.332650 8.684131 7.746326 5.836288 44 H 7.099959 2.103223 2.150471 11.915379 4.961059 45 H 4.111233 8.212621 9.824524 5.633537 7.107043 46 H 2.449645 5.895608 8.055467 5.652301 4.884047 47 H 5.847288 9.635896 11.396626 3.494429 8.904208 48 H 4.844800 7.772468 9.929759 3.495001 7.274300 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814835 4.491105 17 C 3.574819 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457498 5.915105 4.280829 2.221027 19 C 4.438874 4.407601 2.451923 4.834521 5.829651 20 C 4.749214 4.804648 2.442783 4.687743 6.175915 21 C 4.910040 2.533988 3.634464 6.129084 5.439310 22 C 3.914219 4.586006 6.197347 4.757941 2.438770 23 C 5.074128 5.089101 2.797995 5.178460 6.532461 24 C 4.942932 5.584274 7.054906 5.333701 3.585188 25 C 5.644457 3.479007 4.239413 6.575181 6.147391 26 C 6.174395 6.688647 8.337761 6.626530 4.732203 27 C 5.224116 5.879786 7.088034 5.358396 4.123976 28 C 7.366481 7.826646 9.445933 7.698507 5.979959 29 C 6.587027 7.145011 8.358285 6.633214 5.509672 30 C 7.549175 8.031770 9.460643 7.706557 6.310351 31 C 8.923594 9.356329 10.761254 9.011716 7.720725 32 H 1.094141 2.814853 2.634800 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150203 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133912 35 H 2.167550 4.191155 3.542744 1.090972 2.748348 36 H 2.172171 4.239805 2.696162 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787453 3.751568 39 H 3.767040 3.870680 2.131130 3.654323 4.951821 40 H 5.147833 5.092879 3.427757 5.607730 6.468713 41 H 5.633869 5.711213 3.427796 5.397229 7.034108 42 H 5.103303 2.873507 3.943812 6.408260 5.626386 43 H 4.947948 5.465529 7.199441 5.796880 3.498536 44 H 6.490811 4.462057 5.036967 7.289592 6.982590 45 H 6.362581 6.833715 8.594229 6.948790 4.863917 46 H 4.571322 5.317843 6.258439 4.576920 3.717020 47 H 8.305935 8.710418 10.422285 8.681969 6.876317 48 H 7.049435 7.600234 8.617968 6.949419 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648152 6.826298 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782368 4.309044 6.828271 4.544219 4.997714 22 C 6.662791 7.301172 1.373794 8.015702 8.567356 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925621 7.810048 1.470282 9.276375 9.178203 25 C 4.912535 4.341975 7.251133 5.585459 5.076439 26 C 9.127003 9.158045 2.511219 10.493988 10.524774 27 C 8.142651 7.608405 2.482821 9.441228 8.976449 28 C 10.326770 10.156552 3.780605 11.685643 11.535626 29 C 9.464178 8.777848 3.762843 10.745963 10.135718 30 C 10.483972 9.991990 4.273869 11.806135 11.364945 31 C 11.830738 11.211218 5.702409 13.138369 12.574316 32 H 2.737852 3.859107 4.307596 3.969868 4.826642 33 H 4.140044 4.492533 3.632641 5.471896 5.749118 34 H 2.893291 4.121992 4.799236 4.169379 5.116496 35 H 4.550606 3.846178 4.098475 5.568718 4.994159 36 H 3.347448 3.009945 5.347787 4.129449 3.849079 37 H 4.527763 4.636980 4.296856 5.489772 5.580047 38 H 4.022890 2.899624 4.939125 5.077611 4.220350 39 H 3.352806 1.084095 6.620287 3.867722 2.148174 40 H 2.152978 3.867071 8.657555 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715680 4.803224 7.103204 4.406088 5.371584 43 H 7.581588 8.340988 2.220599 8.923554 9.593706 44 H 5.798802 4.892126 7.953620 6.368397 5.533187 45 H 9.239628 9.540166 2.745860 10.611029 10.882782 46 H 7.393655 6.663115 2.671015 8.644874 8.016440 47 H 11.250685 11.179928 4.655730 12.619318 12.558677 48 H 9.812803 8.870139 4.630147 11.038656 10.193121 21 22 23 24 25 21 C 0.000000 22 C 6.876663 0.000000 23 C 5.078186 8.854900 0.000000 24 C 7.824586 2.538565 9.812295 0.000000 25 C 2.091044 7.662750 5.632869 7.947959 0.000000 26 C 8.829394 3.025450 11.106024 1.403794 9.023752 27 C 8.036829 3.778160 9.784872 1.403225 7.812170 28 C 9.876201 4.409444 12.213778 2.425971 9.857514 29 C 9.171625 4.960037 11.020385 2.426864 8.756680 30 C 10.036664 5.219097 12.180701 2.803779 9.740249 31 C 11.265861 6.624003 13.452529 4.232337 10.820494 32 H 4.950257 4.211220 4.844608 5.688424 6.038152 33 H 3.198083 3.824768 6.131997 4.665078 3.871317 34 H 2.646750 4.615215 5.107986 6.066478 4.137748 35 H 6.410844 4.871563 5.727246 4.901598 6.527968 36 H 6.153631 5.781592 4.315873 6.398567 6.582419 37 H 7.009737 4.634216 5.932768 5.355340 7.593267 38 H 3.677088 5.671042 5.124261 5.635890 3.138827 39 H 4.687616 7.285942 3.372894 7.435119 4.276389 40 H 5.058650 8.515410 2.162745 9.990320 6.336680 41 H 5.779243 9.440000 2.145544 9.850806 5.539167 42 H 1.081145 6.945193 5.176065 8.214207 3.150664 43 H 7.614920 1.080595 9.826308 2.948790 8.471272 44 H 3.136799 8.480342 6.223309 8.509472 1.081494 45 H 8.945861 2.727643 11.342279 2.165852 9.366173 46 H 7.472727 4.044676 8.889731 2.147374 7.147950 47 H 10.705033 5.068022 13.198558 3.408811 10.745033 48 H 9.527973 5.902218 11.180867 3.410001 8.893648 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810520 6.141346 8.078519 7.520931 8.394569 33 H 5.708473 5.023722 6.822089 6.258308 7.064844 34 H 7.066140 6.560709 8.293998 7.866574 8.653632 35 H 6.255854 4.669001 7.193443 5.858947 7.028333 36 H 7.707174 6.350303 8.764363 7.592848 8.719456 37 H 6.542108 5.514608 7.633464 6.769575 7.737454 38 H 6.934658 5.331803 7.797831 6.407191 7.572422 39 H 8.812584 7.055117 9.703366 8.132239 9.405392 40 H 11.149432 10.262812 12.389805 11.594990 12.599701 41 H 11.223675 9.517501 12.161548 10.599215 11.882321 42 H 9.151811 8.583928 10.278368 9.774411 10.567575 43 H 2.916968 4.325221 4.253999 5.325393 5.300532 44 H 9.582634 8.226052 10.304303 9.050186 10.063726 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384792 3.251648 0.000000 34 H 10.016953 2.606218 1.778850 0.000000 35 H 8.269234 3.059450 4.266821 4.749617 0.000000 36 H 9.998138 2.496746 4.716832 4.526856 1.776020 37 H 9.044990 2.473781 4.854940 4.877592 1.774120 38 H 8.742494 4.034329 2.601248 3.460971 3.493048 39 H 10.555985 4.319699 4.530221 4.581097 3.546427 40 H 13.958611 4.494194 6.149632 4.650788 6.437658 41 H 13.028845 5.806658 6.602042 6.115929 5.556291 42 H 11.842568 4.914952 3.580115 2.546625 6.846559 43 H 6.634819 5.143027 4.667073 5.398039 5.927126 44 H 11.047485 6.969086 4.766396 5.189974 7.122485 45 H 4.580813 6.844861 5.865907 7.050707 6.737462 46 H 4.596482 5.573979 4.588135 6.089737 3.781778 47 H 2.676233 8.956399 7.684982 9.113140 8.222537 48 H 2.676185 8.049025 6.780324 8.413773 6.059079 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990473 4.822311 0.000000 39 H 3.172064 4.712609 2.411791 0.000000 40 H 4.930479 6.132242 6.056360 4.951074 0.000000 41 H 4.521866 6.288923 4.768183 2.498500 4.300606 42 H 6.420136 7.187042 4.508409 5.357724 4.702285 43 H 6.815459 5.592496 6.667494 8.347236 9.355084 44 H 7.266484 8.339001 3.662841 4.660631 7.154878 45 H 8.032677 6.783812 7.431920 9.306716 11.177776 46 H 5.499963 4.866945 4.470340 6.054633 9.518159 47 H 9.758741 8.563444 8.810122 10.753470 13.285555 48 H 7.825654 7.159817 6.524707 8.119428 11.945088 41 42 43 44 45 41 H 0.000000 42 H 6.242878 0.000000 43 H 10.485526 7.610385 0.000000 44 H 5.806687 4.167878 9.291134 0.000000 45 H 11.654253 9.146171 2.249352 10.006738 0.000000 46 H 8.509521 8.080171 4.798975 7.538691 4.298494 47 H 13.207003 11.060171 4.700286 11.197306 2.451451 48 H 10.551813 10.217258 6.348166 9.072580 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741421 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2525745213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 410. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1626 719. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3000. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3144 592. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000451 -0.000003136 -0.000002099 2 9 0.000000312 -0.000002317 -0.000000732 3 9 -0.000000167 0.000001431 -0.000000233 4 8 -0.000000196 0.000001478 0.000000604 5 7 -0.000000097 -0.000000973 0.000003044 6 7 0.000000079 -0.000000236 -0.000001370 7 7 -0.000000114 0.000000339 0.000003705 8 7 -0.000000076 -0.000001192 0.000005353 9 7 -0.000000301 0.000002400 0.000000002 10 6 -0.000000040 0.000000060 0.000000103 11 6 0.000000089 -0.000000377 -0.000001697 12 6 0.000000128 -0.000001376 0.000001305 13 6 -0.000000059 0.000000423 -0.000000009 14 6 -0.000000026 0.000001101 -0.000002858 15 6 0.000000183 -0.000001072 -0.000001644 16 6 0.000000096 -0.000000748 -0.000000522 17 6 -0.000000213 0.000001992 0.000000384 18 6 0.000000195 -0.000001202 -0.000001463 19 6 0.000000084 -0.000000472 -0.000000498 20 6 -0.000000289 0.000002361 0.000000254 21 6 0.000000104 -0.000001873 0.000003810 22 6 0.000000397 -0.000002824 -0.000001837 23 6 -0.000000131 0.000001104 -0.000000129 24 6 0.000000110 -0.000000446 -0.000001163 25 6 -0.000000209 0.000000298 0.000005079 26 6 0.000000183 -0.000001360 -0.000001260 27 6 -0.000000119 0.000001204 -0.000000729 28 6 0.000000105 -0.000000638 -0.000000921 29 6 -0.000000257 0.000001943 -0.000000464 30 6 -0.000000129 0.000001032 -0.000000561 31 6 -0.000000125 0.000001826 -0.000000287 32 1 0.000000243 -0.000001347 -0.000002134 33 1 0.000000124 -0.000001491 0.000001434 34 1 0.000000272 -0.000002490 0.000000867 35 1 -0.000000162 0.000002067 -0.000002437 36 1 -0.000000074 0.000001580 -0.000002910 37 1 0.000000062 0.000000724 -0.000004102 38 1 -0.000000244 0.000001554 0.000001793 39 1 -0.000000380 0.000002950 0.000000643 40 1 0.000000202 -0.000001439 -0.000000841 41 1 -0.000000448 0.000003584 0.000000515 42 1 0.000000257 -0.000003008 0.000003384 43 1 0.000000520 -0.000003818 -0.000002010 44 1 -0.000000359 0.000001207 0.000006058 45 1 0.000000376 -0.000002642 -0.000001594 46 1 -0.000000198 0.000001913 -0.000000647 47 1 0.000000210 -0.000001337 -0.000001061 48 1 -0.000000372 0.000003245 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006058 RMS 0.000001643 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 0.000000022 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 88 DE= 5.96D-11 DEPred=-1.05D-11 R=-5.69D+00 Trust test=-5.69D+00 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00039 0.00197 0.00333 0.00378 0.00510 Eigenvalues --- 0.00528 0.00986 0.01257 0.01372 0.01484 Eigenvalues --- 0.01769 0.01822 0.01841 0.01956 0.02061 Eigenvalues --- 0.02109 0.02130 0.02150 0.02163 0.02170 Eigenvalues --- 0.02179 0.02191 0.02197 0.02224 0.02233 Eigenvalues --- 0.02240 0.02261 0.02268 0.02288 0.02328 Eigenvalues --- 0.02454 0.02505 0.02923 0.03781 0.04142 Eigenvalues --- 0.04760 0.04909 0.05187 0.05545 0.05594 Eigenvalues --- 0.05661 0.05811 0.05983 0.06202 0.06666 Eigenvalues --- 0.06827 0.07955 0.08909 0.09279 0.12401 Eigenvalues --- 0.13530 0.14765 0.14959 0.15892 0.15912 Eigenvalues --- 0.15979 0.15999 0.16007 0.16007 0.16010 Eigenvalues --- 0.16059 0.16116 0.16258 0.16409 0.17184 Eigenvalues --- 0.17831 0.18437 0.19702 0.20645 0.21730 Eigenvalues --- 0.22420 0.22536 0.22943 0.23455 0.23899 Eigenvalues --- 0.23971 0.24255 0.24591 0.24750 0.24972 Eigenvalues --- 0.25085 0.25791 0.25930 0.26262 0.27056 Eigenvalues --- 0.27541 0.28666 0.29305 0.30370 0.31685 Eigenvalues --- 0.32101 0.32844 0.33648 0.34369 0.34435 Eigenvalues --- 0.34510 0.34549 0.34625 0.34829 0.35185 Eigenvalues --- 0.35383 0.35397 0.35458 0.35482 0.35524 Eigenvalues --- 0.35596 0.35625 0.35879 0.35987 0.36373 Eigenvalues --- 0.38246 0.40815 0.41201 0.41765 0.42182 Eigenvalues --- 0.42839 0.43283 0.44622 0.45361 0.45571 Eigenvalues --- 0.46340 0.47025 0.47084 0.47535 0.47622 Eigenvalues --- 0.47703 0.48485 0.49880 0.51464 0.51940 Eigenvalues --- 0.53253 0.54569 0.55424 0.56577 0.61056 Eigenvalues --- 0.62610 0.65393 1.25351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-9.94937959D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48412 0.51588 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 -0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 -0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 -0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 -0.00000 0.00000 0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 -0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 -0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 -0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 -0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 0.00000 -0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 -0.00000 0.00000 0.00000 1.90527 A27 2.14809 0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 0.00000 -0.00000 0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 -0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 -0.00000 0.00000 0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 0.00000 -0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 -0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 -0.00000 0.00000 0.00000 2.08490 A62 2.12927 -0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 -0.00000 0.00000 0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72555 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 -0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 -0.00000 0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 0.00000 0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 -0.00000 0.00000 0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 0.00000 -0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 -0.00000 0.00000 0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 0.00000 -0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92453 -0.00000 -0.00000 0.00000 -0.00000 -0.92454 D31 1.24660 0.00000 -0.00000 0.00000 -0.00000 1.24660 D32 -2.98885 -0.00000 -0.00000 0.00000 -0.00000 -2.98885 D33 -2.99464 -0.00000 -0.00000 0.00000 -0.00000 -2.99464 D34 -0.82350 0.00000 -0.00000 0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00000 0.00000 -0.00000 1.22424 D36 1.17167 -0.00000 -0.00000 0.00000 -0.00000 1.17167 D37 -2.94038 0.00000 -0.00000 0.00000 -0.00000 -2.94038 D38 -0.89264 -0.00000 -0.00000 0.00000 -0.00000 -0.89264 D39 1.15747 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 0.00000 0.04713 D50 1.12353 -0.00000 -0.00000 0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 0.00000 -0.00000 -2.01309 D52 -0.98932 0.00000 -0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 -0.00000 0.00000 0.00000 2.15723 D54 1.12786 -0.00000 -0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 -0.00000 0.00000 0.00000 -0.97541 D56 -3.06324 -0.00000 -0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 -0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 0.00000 1.06210 D62 -1.02574 -0.00000 -0.00000 0.00000 0.00000 -1.02574 D63 1.92719 -0.00000 -0.00001 0.00000 -0.00000 1.92719 D64 -1.24574 -0.00000 -0.00000 0.00000 -0.00000 -1.24574 D65 -2.17265 -0.00000 -0.00001 0.00000 -0.00000 -2.17266 D66 0.93760 -0.00000 -0.00000 0.00000 -0.00000 0.93760 D67 -0.11051 -0.00000 -0.00001 0.00000 -0.00000 -0.11051 D68 2.99975 -0.00000 -0.00000 0.00000 -0.00000 2.99974 D69 -0.00123 -0.00000 -0.00000 0.00000 0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 -0.00000 0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 0.00000 0.00792 D75 0.00425 0.00000 -0.00000 0.00000 0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13868 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12048 -0.00000 -0.00002 -0.00000 -0.00002 -3.12049 D90 0.02144 -0.00000 -0.00002 -0.00000 -0.00002 0.02142 D91 0.02000 -0.00000 -0.00002 -0.00000 -0.00002 0.01999 D92 -3.12127 -0.00000 -0.00002 -0.00000 -0.00002 -3.12129 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D102 0.00200 -0.00000 -0.00000 0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 -3.13991 -0.00000 -0.00000 0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D107 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00003 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 -0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.910513D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713795 2.562429 2 9 0 -3.569247 -1.143950 1.731356 3 9 0 -7.010175 -1.112392 -1.438990 4 8 0 -0.873666 0.291258 -1.258022 5 7 0 -2.131459 2.040657 0.731680 6 7 0 1.550469 -1.017448 0.229476 7 7 0 -1.824187 2.743500 -0.380978 8 7 0 -3.485724 3.761329 0.752624 9 7 0 8.661925 0.927578 -1.671004 10 6 0 -1.561455 -0.209443 -0.138603 11 6 0 -0.886588 -1.561876 0.255939 12 6 0 -1.438695 0.801552 1.026229 13 6 0 -3.038261 -0.457417 -0.476342 14 6 0 -0.805195 -2.513052 -0.941174 15 6 0 0.478581 -1.382900 0.865910 16 6 0 -3.968997 -0.908057 0.461435 17 6 0 -3.519366 -0.241676 -1.770111 18 6 0 2.652343 -0.968161 1.054882 19 6 0 -5.304112 -1.135603 0.170116 20 6 0 -4.850932 -0.455919 -2.113843 21 6 0 -3.122950 2.659238 1.391441 22 6 0 2.404349 -1.315422 2.360722 23 6 0 -5.722300 -0.899862 -1.131286 24 6 0 3.949163 -0.565487 0.491107 25 6 0 -2.666631 3.762961 -0.324961 26 6 0 5.113462 -0.519723 1.274020 27 6 0 4.034975 -0.215380 -0.865028 28 6 0 6.325595 -0.137009 0.724149 29 6 0 5.242157 0.168950 -1.426818 30 6 0 6.397467 0.210547 -0.633507 31 6 0 7.645510 0.605729 -1.205346 32 1 0 -1.526746 -2.011918 1.020663 33 1 0 -0.380790 1.026752 1.183410 34 1 0 -1.859958 0.400837 1.948001 35 1 0 -0.152251 -2.099674 -1.711240 36 1 0 -1.796762 -2.677402 -1.370563 37 1 0 -0.403623 -3.479064 -0.624227 38 1 0 -1.072801 1.246449 -1.314458 39 1 0 -2.815690 0.097125 -2.521986 40 1 0 -5.988984 -1.484005 0.933931 41 1 0 -5.210753 -0.284942 -3.122153 42 1 0 -3.536280 2.282167 2.316562 43 1 0 3.087457 -1.360528 3.196793 44 1 0 -2.681023 4.529529 -1.087716 45 1 0 5.079885 -0.786011 2.325161 46 1 0 3.137059 -0.249088 -1.471441 47 1 0 7.218680 -0.105802 1.339013 48 1 0 5.296477 0.437664 -2.476474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610609 4.273448 6.297596 0.000000 5 N 5.075414 3.634324 6.201241 2.932806 0.000000 6 N 2.562361 5.336960 8.722237 3.130782 4.812568 7 N 5.930095 4.755992 6.548416 2.772397 1.351449 8 N 7.155953 5.002665 6.401412 4.786120 2.189792 9 N 9.352614 12.863470 15.806012 9.565717 11.113459 10 C 3.861227 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672119 2.970090 6.386068 2.407791 1.449849 13 C 5.017567 2.372172 4.139056 2.420126 2.919243 14 C 3.916349 4.081279 6.380552 2.822984 5.029282 15 C 1.749924 4.146204 7.840102 3.023651 4.307095 16 C 5.229515 1.352089 3.591953 3.738444 3.484895 17 C 6.259357 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260727 9.980203 4.400954 5.660583 19 C 6.536791 2.333944 2.345295 4.868713 4.524347 20 C 7.405310 4.111162 2.355570 4.136345 4.661055 21 C 5.958784 3.844342 6.111223 4.205504 1.342007 22 C 1.711966 6.009106 10.154422 5.140244 5.872869 23 C 7.497863 3.590255 1.341071 4.994405 5.001144 24 C 3.979086 7.641945 11.141429 5.201263 6.619956 25 C 7.072233 5.396382 6.623934 4.017219 2.090271 26 C 4.702262 8.717124 12.437614 6.550925 7.703152 27 C 4.977246 8.088736 11.096368 4.950341 6.757521 28 C 6.077374 9.996815 13.545231 7.479423 8.732929 29 C 6.294723 9.451910 12.319156 6.119374 7.907756 30 C 6.767011 10.332600 13.496808 7.298349 8.829247 31 C 8.191564 11.724178 14.757900 8.525140 10.069766 32 H 2.767124 2.330292 6.076761 3.305078 4.107621 33 H 3.270274 3.895953 7.443229 2.597011 2.072897 34 H 3.416086 2.314082 6.347149 3.356093 2.059650 35 H 4.385223 4.943758 6.933972 2.538189 5.198795 36 H 4.784489 3.887812 5.443677 3.110903 5.176054 37 H 3.821726 4.585053 7.064807 3.852008 5.940642 38 H 5.207869 4.606868 6.389996 0.977358 2.436844 39 H 6.469666 4.494334 4.497723 2.325243 3.851213 40 H 6.938361 2.570340 2.609920 5.841463 5.229211 41 H 8.360996 5.195092 2.599159 4.755767 5.453668 42 H 5.866382 3.475893 6.139637 4.881688 2.131596 43 H 2.446067 6.819540 11.113695 6.185812 6.699397 44 H 8.005364 6.397224 7.120128 4.610693 3.131567 45 H 4.432918 8.676878 12.666684 7.031677 7.907762 46 H 4.909958 7.485535 10.183943 4.052584 6.152557 47 H 6.775320 10.844863 14.532406 8.508132 9.612556 48 H 7.118627 9.940242 12.447198 6.291004 8.248398 6 7 8 9 10 6 N 0.000000 7 N 5.089763 0.000000 8 N 6.962302 2.254271 0.000000 9 N 7.613656 10.720087 12.707065 0.000000 10 C 3.236113 2.974499 4.501570 10.399931 0.000000 11 C 2.497268 4.452080 5.944638 10.054083 1.562109 12 C 3.588688 2.428991 3.609082 10.455309 1.547260 13 C 4.676351 3.424754 4.416832 11.842288 1.535094 14 C 3.025955 5.383633 7.030082 10.099354 2.553951 15 C 1.299056 4.887192 6.495510 8.873633 2.558866 16 C 5.525421 4.317840 4.703352 12.940519 2.577666 17 C 5.504852 3.703323 4.731742 12.237681 2.548779 18 C 1.377625 5.989778 7.754696 6.865810 4.444789 19 C 6.855857 5.240327 5.256025 14.237157 3.867889 20 C 6.839912 4.732895 5.278789 13.590713 3.844864 21 C 6.058798 2.198944 1.324499 12.298801 3.606748 22 C 2.315191 6.470880 7.940551 7.774517 4.816370 23 C 7.399911 5.388167 5.502554 14.509885 4.332982 24 C 2.454883 6.711295 8.606234 5.395748 5.557896 25 C 6.398723 1.323689 1.353553 11.755314 4.127486 26 C 3.746160 7.843380 9.620045 4.833161 6.829809 27 C 2.830904 6.581721 8.659788 4.833696 5.643382 28 C 4.880748 8.714217 10.557455 3.511202 7.934428 29 C 4.216563 7.593108 9.686644 3.511404 6.934826 30 C 5.074061 8.606695 10.592775 2.591969 7.985346 31 C 6.468611 9.742936 11.734387 1.163411 9.304335 32 H 3.329295 4.966595 6.102444 10.940509 2.143366 33 H 2.969597 2.734580 4.159821 9.483048 2.160987 34 H 4.073803 3.303558 3.919816 11.139330 2.194416 35 H 2.799437 5.293515 7.178721 9.319634 2.834082 36 H 4.064422 5.510554 6.986972 11.066629 2.768378 37 H 3.256814 6.387290 7.988640 10.134021 3.502403 38 H 3.793483 1.917584 4.052117 9.746471 1.934177 39 H 5.279788 3.545461 4.959679 11.539041 2.710647 40 H 7.586652 6.078348 5.814870 15.074832 4.730523 41 H 7.581827 5.306066 5.861906 14.000972 4.714302 42 H 6.412364 3.228129 2.153226 12.904720 4.016950 43 H 3.359316 7.332649 8.684129 7.746326 5.836287 44 H 7.099964 2.103223 2.150471 11.915400 4.961059 45 H 4.111233 8.212603 9.824502 5.633537 7.107036 46 H 2.449646 5.895647 8.055506 5.652301 4.884062 47 H 5.847288 9.635887 11.396615 3.494430 8.904204 48 H 4.844801 7.772505 9.929798 3.495001 7.274313 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070551 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814834 4.491105 17 C 3.574819 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457499 5.915106 4.280829 2.221027 19 C 4.438874 4.407601 2.451923 4.834521 5.829651 20 C 4.749214 4.804648 2.442783 4.687743 6.175915 21 C 4.910040 2.533988 3.634464 6.129084 5.439310 22 C 3.914219 4.586005 6.197347 4.757941 2.438770 23 C 5.074128 5.089101 2.797995 5.178460 6.532461 24 C 4.942932 5.584278 7.054908 5.333700 3.585188 25 C 5.644457 3.479006 4.239413 6.575181 6.147392 26 C 6.174396 6.688642 8.337759 6.626533 4.732203 27 C 5.224117 5.879802 7.088041 5.358389 4.123977 28 C 7.366481 7.826644 9.445932 7.698509 5.979959 29 C 6.587028 7.145027 8.358292 6.633208 5.509673 30 C 7.549175 8.031777 9.460646 7.706555 6.310351 31 C 8.923595 9.356337 10.761258 9.011714 7.720726 32 H 1.094141 2.814852 2.634800 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150203 2.577935 34 H 2.768170 1.089816 2.828858 4.236815 3.133912 35 H 2.167550 4.191156 3.542744 1.090972 2.748348 36 H 2.172171 4.239805 2.696161 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787453 3.751569 39 H 3.767040 3.870680 2.131130 3.654324 4.951822 40 H 5.147833 5.092879 3.427757 5.607729 6.468713 41 H 5.633869 5.711213 3.427796 5.397229 7.034108 42 H 5.103303 2.873507 3.943812 6.408260 5.626386 43 H 4.947948 5.465528 7.199441 5.796880 3.498536 44 H 6.490811 4.462057 5.036967 7.289592 6.982591 45 H 6.362581 6.833701 8.594224 6.948797 4.863917 46 H 4.571322 5.317869 6.258450 4.576908 3.717021 47 H 8.305935 8.710411 10.422283 8.681974 6.876317 48 H 7.049435 7.600256 8.617979 6.949409 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648153 6.826299 0.000000 19 C 1.385344 2.783685 8.007249 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782368 4.309044 6.828273 4.544218 4.997714 22 C 6.662790 7.301172 1.373794 8.015701 8.567356 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925622 7.810050 1.470282 9.276377 9.178205 25 C 4.912534 4.341974 7.251136 5.585458 5.076438 26 C 9.127001 9.158043 2.511219 10.493987 10.524772 27 C 8.142657 7.608412 2.482821 9.441233 8.976455 28 C 10.326769 10.156552 3.780605 11.685642 11.535626 29 C 9.464185 8.777855 3.762843 10.745969 10.135724 30 C 10.483975 9.991994 4.273869 11.806138 11.364948 31 C 11.830742 11.211222 5.702409 13.138373 12.574320 32 H 2.737852 3.859107 4.307596 3.969868 4.826642 33 H 4.140044 4.492533 3.632643 5.471896 5.749118 34 H 2.893291 4.121992 4.799237 4.169379 5.116496 35 H 4.550606 3.846178 4.098475 5.568717 4.994159 36 H 3.347447 3.009944 5.347786 4.129449 3.849079 37 H 4.527762 4.636980 4.296855 5.489772 5.580047 38 H 4.022890 2.899624 4.939126 5.077610 4.220350 39 H 3.352806 1.084095 6.620288 3.867723 2.148174 40 H 2.152978 3.867071 8.657555 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715679 4.803225 7.103205 4.406088 5.371584 43 H 7.581587 8.340988 2.220599 8.923553 9.593706 44 H 5.798801 4.892125 7.953623 6.368395 5.533186 45 H 9.239623 9.540161 2.745860 10.611024 10.882777 46 H 7.393665 6.663126 2.671015 8.644882 8.016450 47 H 11.250683 11.179926 4.655730 12.619316 12.558675 48 H 9.812812 8.870149 4.630147 11.038664 10.193131 21 22 23 24 25 21 C 0.000000 22 C 6.876661 0.000000 23 C 5.078186 8.854899 0.000000 24 C 7.824591 2.538564 9.812296 0.000000 25 C 2.091044 7.662748 5.632868 7.947966 0.000000 26 C 8.829386 3.025450 11.106023 1.403794 9.023745 27 C 8.036851 3.778160 9.784878 1.403225 7.812196 28 C 9.876198 4.409444 12.213778 2.425971 9.857512 29 C 9.171648 4.960037 11.020391 2.426864 8.756708 30 C 10.036675 5.219097 12.180704 2.803779 9.740263 31 C 11.265874 6.624003 13.452532 4.232337 10.820510 32 H 4.950257 4.211220 4.844608 5.688424 6.038151 33 H 3.198083 3.824767 6.131997 4.665082 3.871317 34 H 2.646750 4.615213 5.107986 6.066481 4.137748 35 H 6.410845 4.871563 5.727246 4.901598 6.527969 36 H 6.153631 5.781592 4.315873 6.398566 6.582419 37 H 7.009737 4.634218 5.932767 5.355338 7.593267 38 H 3.677088 5.671041 5.124261 5.635893 3.138827 39 H 4.687617 7.285941 3.372894 7.435121 4.276389 40 H 5.058649 8.515409 2.162745 9.990321 6.336678 41 H 5.779243 9.439999 2.145544 9.850807 5.539167 42 H 1.081145 6.945190 5.176065 8.214211 3.150664 43 H 7.614918 1.080595 9.826307 2.948789 8.471271 44 H 3.136799 8.480341 6.223308 8.509479 1.081494 45 H 8.945841 2.727642 11.342275 2.165853 9.366152 46 H 7.472762 4.044676 8.889739 2.147374 7.147991 47 H 10.705022 5.068022 13.198556 3.408812 10.745023 48 H 9.528007 5.902218 11.180875 3.410001 8.893689 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452740 1.428558 32 H 6.810521 6.141345 8.078519 7.520931 8.394569 33 H 5.708467 5.023741 6.822086 6.258326 7.064853 34 H 7.066135 6.560723 8.293996 7.866588 8.653638 35 H 6.255857 4.668993 7.193446 5.858941 7.028331 36 H 7.707177 6.350297 8.764365 7.592842 8.719454 37 H 6.542114 5.514595 7.633467 6.769563 7.737450 38 H 6.934654 5.331820 7.797829 6.407208 7.572429 39 H 8.812583 7.055125 9.703366 8.132247 9.405396 40 H 11.149430 10.262817 12.389805 11.594995 12.599703 41 H 11.223674 9.517507 12.161548 10.599221 11.882324 42 H 9.151804 8.583948 10.278365 9.774433 10.567585 43 H 2.916968 4.325221 4.253998 5.325393 5.300531 44 H 9.582627 8.226080 10.304301 9.050216 10.063741 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384801 3.251648 0.000000 34 H 10.016960 2.606218 1.778850 0.000000 35 H 8.269232 3.059450 4.266822 4.749617 0.000000 36 H 9.998136 2.496746 4.716832 4.526855 1.776020 37 H 9.044985 2.473781 4.854941 4.877592 1.774120 38 H 8.742503 4.034329 2.601248 3.460971 3.493049 39 H 10.555990 4.319700 4.530221 4.581098 3.546427 40 H 13.958614 4.494194 6.149632 4.650787 6.437657 41 H 13.028850 5.806658 6.602042 6.115929 5.556291 42 H 11.842580 4.914951 3.580114 2.546624 6.846559 43 H 6.634819 5.143026 4.667071 5.398037 5.927127 44 H 11.047503 6.969085 4.766396 5.189974 7.122486 45 H 4.580813 6.844862 5.865891 7.050693 6.737469 46 H 4.596482 5.573978 4.588165 6.089759 3.781763 47 H 2.676233 8.956400 7.684974 9.113134 8.222542 48 H 2.676185 8.049025 6.780349 8.413792 6.059068 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990473 4.822312 0.000000 39 H 3.172064 4.712609 2.411791 0.000000 40 H 4.930479 6.132241 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768183 2.498500 4.300606 42 H 6.420136 7.187041 4.508409 5.357725 4.702284 43 H 6.815460 5.592497 6.667493 8.347235 9.355083 44 H 7.266484 8.339001 3.662841 4.660631 7.154876 45 H 8.032684 6.783825 7.431909 9.306711 11.177771 46 H 5.499952 4.866923 4.470368 6.054646 9.518167 47 H 9.758745 8.563451 8.810116 10.753468 13.285553 48 H 7.825645 7.159799 6.524731 8.119440 11.945096 41 42 43 44 45 41 H 0.000000 42 H 6.242879 0.000000 43 H 10.485526 7.610383 0.000000 44 H 5.806686 4.167878 9.291133 0.000000 45 H 11.654249 9.146151 2.249351 10.006717 0.000000 46 H 8.509530 8.080203 4.798975 7.538734 4.298494 47 H 13.207002 11.060161 4.700285 11.197295 2.451451 48 H 10.551822 10.217289 6.348167 9.072625 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741423 0.0622864 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2523936080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3320. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 1449 725. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000470 -0.000003141 -0.000002123 2 9 0.000000292 -0.000002318 -0.000000752 3 9 -0.000000180 0.000001431 -0.000000238 4 8 -0.000000215 0.000001485 0.000000612 5 7 -0.000000035 -0.000001005 0.000002978 6 7 0.000000034 -0.000000256 -0.000001378 7 7 -0.000000187 0.000000343 0.000003785 8 7 -0.000000105 -0.000001114 0.000005306 9 7 -0.000000264 0.000002421 -0.000000015 10 6 -0.000000038 0.000000075 0.000000114 11 6 0.000000105 -0.000000370 -0.000001685 12 6 0.000000121 -0.000001351 0.000001305 13 6 -0.000000066 0.000000422 -0.000000022 14 6 -0.000000025 0.000001109 -0.000002857 15 6 0.000000174 -0.000001066 -0.000001656 16 6 0.000000124 -0.000000742 -0.000000487 17 6 -0.000000214 0.000001989 0.000000382 18 6 0.000000208 -0.000001212 -0.000001436 19 6 0.000000072 -0.000000473 -0.000000501 20 6 -0.000000282 0.000002363 0.000000250 21 6 0.000000145 -0.000001918 0.000003811 22 6 0.000000390 -0.000002820 -0.000001826 23 6 -0.000000121 0.000001106 -0.000000133 24 6 0.000000105 -0.000000451 -0.000001152 25 6 -0.000000171 0.000000272 0.000005058 26 6 0.000000233 -0.000001363 -0.000001265 27 6 -0.000000100 0.000001234 -0.000000766 28 6 0.000000116 -0.000000609 -0.000001065 29 6 -0.000000126 0.000001971 -0.000000394 30 6 -0.000000054 0.000001059 -0.000000590 31 6 -0.000000363 0.000001738 -0.000000179 32 1 0.000000251 -0.000001352 -0.000002135 33 1 0.000000118 -0.000001494 0.000001435 34 1 0.000000276 -0.000002490 0.000000862 35 1 -0.000000162 0.000002064 -0.000002440 36 1 -0.000000074 0.000001580 -0.000002909 37 1 0.000000064 0.000000721 -0.000004104 38 1 -0.000000241 0.000001533 0.000001800 39 1 -0.000000376 0.000002949 0.000000643 40 1 0.000000201 -0.000001437 -0.000000836 41 1 -0.000000447 0.000003581 0.000000517 42 1 0.000000243 -0.000003016 0.000003414 43 1 0.000000533 -0.000003815 -0.000001999 44 1 -0.000000368 0.000001216 0.000006060 45 1 0.000000367 -0.000002671 -0.000001579 46 1 -0.000000216 0.000001930 -0.000000647 47 1 0.000000182 -0.000001365 -0.000001065 48 1 -0.000000396 0.000003257 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006060 RMS 0.000001643 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 0.000000019 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 89 DE= -1.64D-11 DEPred=-5.91D-12 R= 2.77D+00 Trust test= 2.77D+00 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00051 0.00199 0.00325 0.00361 0.00507 Eigenvalues --- 0.00525 0.00986 0.01249 0.01373 0.01483 Eigenvalues --- 0.01765 0.01820 0.01831 0.01956 0.02061 Eigenvalues --- 0.02109 0.02130 0.02150 0.02163 0.02170 Eigenvalues --- 0.02179 0.02191 0.02197 0.02224 0.02233 Eigenvalues --- 0.02240 0.02261 0.02268 0.02289 0.02326 Eigenvalues --- 0.02454 0.02505 0.02918 0.03780 0.04087 Eigenvalues --- 0.04758 0.04903 0.05179 0.05543 0.05593 Eigenvalues --- 0.05661 0.05815 0.05985 0.06205 0.06666 Eigenvalues --- 0.06829 0.07953 0.08906 0.09278 0.12386 Eigenvalues --- 0.13529 0.14746 0.14961 0.15891 0.15908 Eigenvalues --- 0.15978 0.15999 0.16006 0.16007 0.16010 Eigenvalues --- 0.16059 0.16114 0.16254 0.16409 0.17185 Eigenvalues --- 0.17806 0.18414 0.19692 0.20653 0.21724 Eigenvalues --- 0.22417 0.22535 0.22936 0.23447 0.23900 Eigenvalues --- 0.23967 0.24252 0.24591 0.24746 0.24971 Eigenvalues --- 0.25083 0.25792 0.25933 0.26267 0.27063 Eigenvalues --- 0.27542 0.28676 0.29306 0.30336 0.31686 Eigenvalues --- 0.32115 0.32851 0.33651 0.34366 0.34435 Eigenvalues --- 0.34508 0.34548 0.34620 0.34829 0.35185 Eigenvalues --- 0.35384 0.35396 0.35458 0.35481 0.35524 Eigenvalues --- 0.35596 0.35622 0.35879 0.35987 0.36374 Eigenvalues --- 0.38264 0.40796 0.41204 0.41750 0.42182 Eigenvalues --- 0.42838 0.43279 0.44619 0.45350 0.45570 Eigenvalues --- 0.46336 0.47026 0.47088 0.47536 0.47621 Eigenvalues --- 0.47703 0.48478 0.49862 0.51467 0.51947 Eigenvalues --- 0.53251 0.54577 0.55421 0.56576 0.61048 Eigenvalues --- 0.62594 0.65402 1.25355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-4.56042792D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63122 0.36878 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 0.00000 -0.00000 0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 -0.00000 0.00000 0.00000 2.50141 R13 2.50294 0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 -0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86956 0.00000 0.00000 0.00000 0.00000 1.86956 A3 2.09797 -0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 -0.00000 0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 -0.00000 -0.00000 0.00000 -0.00000 1.92018 A19 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94532 0.00000 -0.00000 0.00000 0.00000 1.94532 A26 1.90527 -0.00000 -0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 -0.00000 0.00000 0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 -0.00000 0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 0.00000 -0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 0.00000 -0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 -0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 -0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 -0.00000 0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 0.00000 -0.00000 2.09624 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 0.00000 0.00000 3.12093 D3 -0.00374 0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72556 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 -0.00000 0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 -0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 0.00000 -0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 -0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 0.00000 -0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 -0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 -0.00000 -0.00000 -0.01046 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 -0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 0.00000 0.00000 -0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 0.00000 -0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92454 0.00000 0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 0.00000 0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 0.00000 0.00000 -0.00000 -0.00000 -0.82350 D35 1.22424 0.00000 0.00000 -0.00000 -0.00000 1.22424 D36 1.17167 -0.00000 0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00000 -0.00000 -2.94038 D38 -0.89264 -0.00000 0.00000 -0.00000 -0.00000 -0.89264 D39 1.15748 -0.00000 -0.00000 0.00000 0.00000 1.15748 D40 -0.92716 0.00000 -0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 -0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 0.00000 0.00000 -3.05311 D47 1.13004 0.00000 -0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98932 -0.00000 -0.00000 -0.00000 -0.00000 -0.98932 D53 2.15723 -0.00000 -0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 -0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 -0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 -0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 0.00000 -0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 0.00000 -0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 0.00000 0.00000 -0.00000 -0.00000 1.92719 D64 -1.24574 0.00000 0.00000 -0.00000 -0.00000 -1.24574 D65 -2.17266 0.00000 0.00000 -0.00000 -0.00000 -2.17266 D66 0.93760 0.00000 0.00000 -0.00000 -0.00000 0.93760 D67 -0.11051 0.00000 0.00000 -0.00000 -0.00000 -0.11051 D68 2.99974 -0.00000 0.00000 -0.00000 -0.00000 2.99974 D69 -0.00123 0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 0.00000 0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 0.00000 0.00314 D79 0.00210 0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12049 0.00000 0.00001 0.00000 0.00001 -3.12049 D90 0.02142 0.00000 0.00001 0.00000 0.00001 0.02143 D91 0.01999 0.00000 0.00001 0.00000 0.00001 0.01999 D92 -3.12129 0.00000 0.00001 0.00000 0.00001 -3.12128 D93 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 0.00000 -3.14101 D102 0.00199 0.00000 0.00000 -0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00063 0.00000 -0.00000 0.00000 -0.00000 0.00063 D107 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.275484D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713793 2.562431 2 9 0 -3.569249 -1.143950 1.731356 3 9 0 -7.010174 -1.112392 -1.438992 4 8 0 -0.873665 0.291257 -1.258021 5 7 0 -2.131459 2.040657 0.731680 6 7 0 1.550469 -1.017449 0.229477 7 7 0 -1.824186 2.743500 -0.380980 8 7 0 -3.485724 3.761330 0.752621 9 7 0 8.661924 0.927579 -1.671006 10 6 0 -1.561455 -0.209443 -0.138602 11 6 0 -0.886588 -1.561876 0.255941 12 6 0 -1.438696 0.801552 1.026229 13 6 0 -3.038261 -0.457418 -0.476341 14 6 0 -0.805195 -2.513053 -0.941172 15 6 0 0.478581 -1.382900 0.865911 16 6 0 -3.968997 -0.908057 0.461435 17 6 0 -3.519365 -0.241677 -1.770111 18 6 0 2.652343 -0.968161 1.054882 19 6 0 -5.304113 -1.135603 0.170115 20 6 0 -4.850931 -0.455921 -2.113843 21 6 0 -3.122951 2.659239 1.391439 22 6 0 2.404349 -1.315420 2.360723 23 6 0 -5.722300 -0.899863 -1.131287 24 6 0 3.949162 -0.565486 0.491108 25 6 0 -2.666631 3.762961 -0.324963 26 6 0 5.113463 -0.519730 1.274018 27 6 0 4.034973 -0.215373 -0.865026 28 6 0 6.325597 -0.137016 0.724147 29 6 0 5.242154 0.168958 -1.426817 30 6 0 6.397466 0.210548 -0.633508 31 6 0 7.645508 0.605729 -1.205347 32 1 0 -1.526746 -2.011917 1.020666 33 1 0 -0.380790 1.026752 1.183410 34 1 0 -1.859958 0.400838 1.948002 35 1 0 -0.152251 -2.099676 -1.711238 36 1 0 -1.796762 -2.677404 -1.370560 37 1 0 -0.403622 -3.479065 -0.624224 38 1 0 -1.072800 1.246448 -1.314458 39 1 0 -2.815689 0.097123 -2.521986 40 1 0 -5.988984 -1.484004 0.933931 41 1 0 -5.210751 -0.284944 -3.122154 42 1 0 -3.536281 2.282168 2.316560 43 1 0 3.087458 -1.360525 3.196794 44 1 0 -2.681022 4.529529 -1.087718 45 1 0 5.079888 -0.786024 2.325157 46 1 0 3.137055 -0.249075 -1.471437 47 1 0 7.218682 -0.105815 1.339009 48 1 0 5.296473 0.437678 -2.476471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610608 4.273448 6.297596 0.000000 5 N 5.075413 3.634324 6.201242 2.932806 0.000000 6 N 2.562361 5.336961 8.722237 3.130781 4.812568 7 N 5.930094 4.755993 6.548417 2.772397 1.351449 8 N 7.155953 5.002665 6.401412 4.786119 2.189792 9 N 9.352613 12.863470 15.806010 9.565716 11.113458 10 C 3.861227 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672119 2.970090 6.386068 2.407791 1.449849 13 C 5.017568 2.372172 4.139056 2.420126 2.919243 14 C 3.916349 4.081279 6.380552 2.822983 5.029282 15 C 1.749924 4.146205 7.840102 3.023650 4.307095 16 C 5.229516 1.352089 3.591953 3.738444 3.484896 17 C 6.259357 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260729 9.980203 4.400953 5.660583 19 C 6.536792 2.333944 2.345295 4.868713 4.524347 20 C 7.405310 4.111162 2.355570 4.136345 4.661055 21 C 5.958784 3.844342 6.111222 4.205503 1.342007 22 C 1.711966 6.009108 10.154423 5.140243 5.872869 23 C 7.497864 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641946 11.141429 5.201262 6.619955 25 C 7.072233 5.396382 6.623934 4.017219 2.090271 26 C 4.702262 8.717126 12.437614 6.550926 7.703156 27 C 4.977246 8.088735 11.096366 4.950338 6.757515 28 C 6.077374 9.996817 13.545232 7.479424 8.732932 29 C 6.294723 9.451910 12.319154 6.119371 7.907751 30 C 6.767011 10.332601 13.496806 7.298348 8.829246 31 C 8.191564 11.724179 14.757898 8.525139 10.069765 32 H 2.767124 2.330293 6.076762 3.305078 4.107621 33 H 3.270274 3.895954 7.443229 2.597011 2.072897 34 H 3.416087 2.314083 6.347150 3.356093 2.059650 35 H 4.385223 4.943757 6.933971 2.538189 5.198794 36 H 4.784489 3.887811 5.443676 3.110903 5.176054 37 H 3.821727 4.585053 7.064808 3.852008 5.940642 38 H 5.207868 4.606869 6.389996 0.977358 2.436844 39 H 6.469666 4.494334 4.497723 2.325242 3.851212 40 H 6.938362 2.570340 2.609920 5.841463 5.229211 41 H 8.360997 5.195092 2.599159 4.755766 5.453668 42 H 5.866383 3.475893 6.139636 4.881688 2.131596 43 H 2.446067 6.819542 11.113696 6.185811 6.699397 44 H 8.005363 6.397225 7.120128 4.610693 3.131567 45 H 4.432918 8.676882 12.666686 7.031679 7.907770 46 H 4.909958 7.485533 10.183940 4.052578 6.152547 47 H 6.775320 10.844866 14.532406 8.508133 9.612561 48 H 7.118627 9.940240 12.447194 6.290999 8.248390 6 7 8 9 10 6 N 0.000000 7 N 5.089763 0.000000 8 N 6.962302 2.254271 0.000000 9 N 7.613656 10.720085 12.707064 0.000000 10 C 3.236113 2.974499 4.501570 10.399930 0.000000 11 C 2.497268 4.452080 5.944638 10.054083 1.562109 12 C 3.588688 2.428991 3.609082 10.455308 1.547260 13 C 4.676351 3.424754 4.416831 11.842286 1.535094 14 C 3.025955 5.383633 7.030082 10.099353 2.553951 15 C 1.299056 4.887192 6.495510 8.873632 2.558866 16 C 5.525421 4.317840 4.703351 12.940519 2.577666 17 C 5.504852 3.703323 4.731741 12.237679 2.548778 18 C 1.377625 5.989777 7.754696 6.865810 4.444789 19 C 6.855857 5.240327 5.256024 14.237156 3.867889 20 C 6.839911 4.732895 5.278788 13.590711 3.844864 21 C 6.058798 2.198944 1.324499 12.298800 3.606748 22 C 2.315191 6.470879 7.940551 7.774517 4.816370 23 C 7.399910 5.388167 5.502553 14.509884 4.332982 24 C 2.454883 6.711294 8.606234 5.395748 5.557896 25 C 6.398723 1.323689 1.353553 11.755312 4.127486 26 C 3.746160 7.843383 9.620050 4.833160 6.829810 27 C 2.830905 6.581714 8.659782 4.833696 5.643379 28 C 4.880748 8.714220 10.557459 3.511202 7.934429 29 C 4.216563 7.593102 9.686638 3.511404 6.934824 30 C 5.074061 8.606694 10.592774 2.591969 7.985346 31 C 6.468611 9.742933 11.734385 1.163411 9.304334 32 H 3.329294 4.966595 6.102444 10.940508 2.143366 33 H 2.969597 2.734580 4.159821 9.483048 2.160987 34 H 4.073804 3.303558 3.919816 11.139330 2.194416 35 H 2.799437 5.293515 7.178720 9.319633 2.834081 36 H 4.064422 5.510555 6.986972 11.066628 2.768378 37 H 3.256813 6.387290 7.988640 10.134021 3.502403 38 H 3.793482 1.917584 4.052117 9.746468 1.934177 39 H 5.279787 3.545461 4.959678 11.539039 2.710647 40 H 7.586652 6.078349 5.814870 15.074831 4.730523 41 H 7.581827 5.306066 5.861905 14.000969 4.714302 42 H 6.412364 3.228129 2.153226 12.904720 4.016950 43 H 3.359316 7.332648 8.684129 7.746326 5.836287 44 H 7.099963 2.103223 2.150471 11.915397 4.961059 45 H 4.111233 8.212610 9.824511 5.633536 7.107039 46 H 2.449646 5.895635 8.055494 5.652301 4.884058 47 H 5.847288 9.635892 11.396622 3.494429 8.904206 48 H 4.844801 7.772495 9.929788 3.495001 7.274309 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070551 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814834 4.491106 17 C 3.574819 3.638273 1.397084 3.634970 4.922862 18 C 3.676253 4.457500 5.915106 4.280829 2.221027 19 C 4.438874 4.407601 2.451923 4.834520 5.829651 20 C 4.749214 4.804648 2.442783 4.687743 6.175915 21 C 4.910039 2.533988 3.634463 6.129083 5.439310 22 C 3.914219 4.586005 6.197347 4.757942 2.438770 23 C 5.074128 5.089101 2.797995 5.178460 6.532461 24 C 4.942932 5.584278 7.054907 5.333700 3.585188 25 C 5.644457 3.479007 4.239413 6.575181 6.147391 26 C 6.174395 6.688645 8.337760 6.626531 4.732203 27 C 5.224117 5.879798 7.088038 5.358391 4.123977 28 C 7.366481 7.826647 9.445933 7.698508 5.979959 29 C 6.587028 7.145023 8.358290 6.633209 5.509672 30 C 7.549175 8.031777 9.460646 7.706555 6.310351 31 C 8.923594 9.356337 10.761257 9.011713 7.720725 32 H 1.094141 2.814853 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150203 2.577935 34 H 2.768170 1.089816 2.828858 4.236816 3.133912 35 H 2.167550 4.191156 3.542743 1.090972 2.748348 36 H 2.172171 4.239805 2.696161 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787453 3.751568 39 H 3.767040 3.870680 2.131130 3.654323 4.951821 40 H 5.147833 5.092879 3.427757 5.607729 6.468713 41 H 5.633869 5.711213 3.427796 5.397229 7.034108 42 H 5.103303 2.873507 3.943812 6.408259 5.626386 43 H 4.947948 5.465528 7.199441 5.796880 3.498536 44 H 6.490811 4.462057 5.036967 7.289592 6.982591 45 H 6.362581 6.833707 8.594226 6.948794 4.863917 46 H 4.571322 5.317861 6.258446 4.576911 3.717021 47 H 8.305935 8.710416 10.422284 8.681971 6.876317 48 H 7.049435 7.600251 8.617975 6.949411 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648153 6.826298 0.000000 19 C 1.385344 2.783685 8.007249 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782367 4.309043 6.828273 4.544218 4.997713 22 C 6.662791 7.301172 1.373794 8.015702 8.567356 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925622 7.810049 1.470282 9.276377 9.178203 25 C 4.912534 4.341974 7.251136 5.585458 5.076438 26 C 9.127003 9.158043 2.511219 10.493988 10.524772 27 C 8.142656 7.608409 2.482821 9.441232 8.976452 28 C 10.326770 10.156552 3.780605 11.685643 11.535626 29 C 9.464183 8.777852 3.762843 10.745967 10.135721 30 C 10.483975 9.991993 4.273869 11.806137 11.364947 31 C 11.830742 11.211220 5.702409 13.138372 12.574318 32 H 2.737853 3.859108 4.307596 3.969869 4.826643 33 H 4.140044 4.492533 3.632643 5.471896 5.749118 34 H 2.893291 4.121992 4.799238 4.169380 5.116497 35 H 4.550605 3.846177 4.098475 5.568717 4.994158 36 H 3.347447 3.009945 5.347786 4.129448 3.849079 37 H 4.527762 4.636980 4.296855 5.489772 5.580047 38 H 4.022890 2.899624 4.939125 5.077611 4.220349 39 H 3.352806 1.084095 6.620286 3.867722 2.148173 40 H 2.152978 3.867071 8.657556 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715679 4.803224 7.103206 4.406087 5.371583 43 H 7.581588 8.340987 2.220599 8.923554 9.593706 44 H 5.798801 4.892125 7.953622 6.368396 5.533186 45 H 9.239626 9.540162 2.745860 10.611027 10.882779 46 H 7.393662 6.663122 2.671015 8.644880 8.016446 47 H 11.250685 11.179926 4.655730 12.619317 12.558676 48 H 9.812810 8.870145 4.630147 11.038662 10.193127 21 22 23 24 25 21 C 0.000000 22 C 6.876661 0.000000 23 C 5.078185 8.854900 0.000000 24 C 7.824591 2.538564 9.812296 0.000000 25 C 2.091044 7.662748 5.632868 7.947965 0.000000 26 C 8.829391 3.025450 11.106023 1.403794 9.023749 27 C 8.036846 3.778160 9.784875 1.403225 7.812189 28 C 9.876202 4.409444 12.213778 2.425971 9.857515 29 C 9.171643 4.960037 11.020389 2.426864 8.756701 30 C 10.036674 5.219097 12.180703 2.803779 9.740261 31 C 11.265874 6.624003 13.452531 4.232337 10.820508 32 H 4.950257 4.211220 4.844609 5.688424 6.038152 33 H 3.198083 3.824767 6.131997 4.665083 3.871317 34 H 2.646750 4.615214 5.107986 6.066482 4.137748 35 H 6.410844 4.871564 5.727245 4.901597 6.527968 36 H 6.153631 5.781592 4.315872 6.398566 6.582419 37 H 7.009737 4.634218 5.932767 5.355337 7.593267 38 H 3.677088 5.671040 5.124261 5.635892 3.138827 39 H 4.687616 7.285940 3.372894 7.435119 4.276388 40 H 5.058649 8.515410 2.162745 9.990322 6.336678 41 H 5.779242 9.439999 2.145544 9.850806 5.539166 42 H 1.081145 6.945191 5.176065 8.214212 3.150664 43 H 7.614918 1.080595 9.826308 2.948789 8.471270 44 H 3.136799 8.480341 6.223308 8.509478 1.081494 45 H 8.945850 2.727642 11.342277 2.165853 9.366160 46 H 7.472752 4.044676 8.889736 2.147374 7.147979 47 H 10.705029 5.068022 13.198557 3.408812 10.745029 48 H 9.527999 5.902218 11.180872 3.410001 8.893678 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520931 8.394568 33 H 5.708471 5.023736 6.822089 6.258322 7.064852 34 H 7.066138 6.560720 8.293999 7.866585 8.653638 35 H 6.255856 4.668995 7.193444 5.858942 7.028331 36 H 7.707176 6.350298 8.764364 7.592844 8.719454 37 H 6.542111 5.514598 7.633464 6.769565 7.737450 38 H 6.934656 5.331815 7.797830 6.407203 7.572427 39 H 8.812582 7.055121 9.703365 8.132244 9.405394 40 H 11.149432 10.262816 12.389806 11.594994 12.599703 41 H 11.223674 9.517504 12.161547 10.599218 11.882322 42 H 9.151809 8.583943 10.278369 9.774428 10.567584 43 H 2.916968 4.325221 4.253998 5.325393 5.300531 44 H 9.582631 8.226072 10.304304 9.050209 10.063739 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384801 3.251648 0.000000 34 H 10.016960 2.606218 1.778850 0.000000 35 H 8.269232 3.059450 4.266822 4.749617 0.000000 36 H 9.998136 2.496746 4.716833 4.526855 1.776020 37 H 9.044985 2.473781 4.854941 4.877592 1.774120 38 H 8.742501 4.034330 2.601248 3.460971 3.493048 39 H 10.555987 4.319700 4.530221 4.581098 3.546426 40 H 13.958613 4.494195 6.149632 4.650788 6.437657 41 H 13.028847 5.806659 6.602041 6.115929 5.556290 42 H 11.842580 4.914951 3.580115 2.546624 6.846559 43 H 6.634819 5.143027 4.667071 5.398037 5.927127 44 H 11.047500 6.969086 4.766396 5.189974 7.122486 45 H 4.580813 6.844862 5.865898 7.050699 6.737466 46 H 4.596482 5.573978 4.588157 6.089753 3.781768 47 H 2.676233 8.956399 7.684979 9.113138 8.222539 48 H 2.676185 8.049025 6.780344 8.413788 6.059071 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990474 4.822312 0.000000 39 H 3.172065 4.712609 2.411790 0.000000 40 H 4.930478 6.132241 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300607 42 H 6.420135 7.187041 4.508409 5.357724 4.702283 43 H 6.815460 5.592498 6.667492 8.347234 9.355084 44 H 7.266484 8.339001 3.662842 4.660631 7.154877 45 H 8.032681 6.783819 7.431912 9.306712 11.177774 46 H 5.499955 4.866930 4.470359 6.054640 9.518164 47 H 9.758743 8.563447 8.810118 10.753468 13.285555 48 H 7.825647 7.159803 6.524724 8.119435 11.945093 41 42 43 44 45 41 H 0.000000 42 H 6.242878 0.000000 43 H 10.485526 7.610383 0.000000 44 H 5.806686 4.167878 9.291132 0.000000 45 H 11.654250 9.146161 2.249351 10.006725 0.000000 46 H 8.509526 8.080194 4.798975 7.538721 4.298494 47 H 13.207001 11.060168 4.700285 11.197301 2.451451 48 H 10.551818 10.217281 6.348166 9.072613 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741423 0.0622864 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2524446602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3095 1660. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000438 -0.000003137 -0.000002105 2 9 0.000000311 -0.000002310 -0.000000769 3 9 -0.000000157 0.000001433 -0.000000229 4 8 -0.000000180 0.000001489 0.000000592 5 7 0.000000031 -0.000001022 0.000002919 6 7 0.000000093 -0.000000228 -0.000001360 7 7 -0.000000184 0.000000364 0.000003755 8 7 -0.000000065 -0.000001082 0.000005234 9 7 -0.000000287 0.000002412 -0.000000004 10 6 -0.000000012 0.000000078 0.000000087 11 6 0.000000101 -0.000000377 -0.000001669 12 6 0.000000108 -0.000001343 0.000001311 13 6 -0.000000050 0.000000425 -0.000000003 14 6 -0.000000026 0.000001086 -0.000002855 15 6 0.000000191 -0.000001076 -0.000001638 16 6 0.000000097 -0.000000775 -0.000000416 17 6 -0.000000254 0.000001996 0.000000324 18 6 0.000000186 -0.000001200 -0.000001464 19 6 0.000000081 -0.000000470 -0.000000497 20 6 -0.000000294 0.000002356 0.000000262 21 6 0.000000089 -0.000001878 0.000003832 22 6 0.000000404 -0.000002825 -0.000001854 23 6 -0.000000129 0.000001115 -0.000000174 24 6 0.000000093 -0.000000455 -0.000001157 25 6 -0.000000213 0.000000244 0.000005139 26 6 0.000000211 -0.000001361 -0.000001261 27 6 -0.000000124 0.000001213 -0.000000740 28 6 0.000000109 -0.000000640 -0.000000951 29 6 -0.000000235 0.000001953 -0.000000446 30 6 -0.000000108 0.000001033 -0.000000552 31 6 -0.000000175 0.000001806 -0.000000266 32 1 0.000000232 -0.000001344 -0.000002136 33 1 0.000000123 -0.000001500 0.000001431 34 1 0.000000262 -0.000002506 0.000000884 35 1 -0.000000155 0.000002074 -0.000002444 36 1 -0.000000084 0.000001580 -0.000002915 37 1 0.000000060 0.000000727 -0.000004101 38 1 -0.000000251 0.000001542 0.000001807 39 1 -0.000000375 0.000002949 0.000000645 40 1 0.000000199 -0.000001440 -0.000000836 41 1 -0.000000443 0.000003582 0.000000526 42 1 0.000000226 -0.000003033 0.000003452 43 1 0.000000521 -0.000003818 -0.000002009 44 1 -0.000000360 0.000001186 0.000006079 45 1 0.000000373 -0.000002644 -0.000001592 46 1 -0.000000202 0.000001913 -0.000000647 47 1 0.000000199 -0.000001339 -0.000001062 48 1 -0.000000378 0.000003246 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000011 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 90 DE= 5.64D-11 DEPred=-1.28D-12 R=-4.42D+01 Trust test=-4.42D+01 RLast= 1.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00041 0.00198 0.00331 0.00373 0.00509 Eigenvalues --- 0.00526 0.00986 0.01254 0.01373 0.01484 Eigenvalues --- 0.01766 0.01821 0.01840 0.01956 0.02061 Eigenvalues --- 0.02109 0.02129 0.02150 0.02163 0.02170 Eigenvalues --- 0.02179 0.02191 0.02197 0.02224 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02289 0.02326 Eigenvalues --- 0.02454 0.02505 0.02922 0.03781 0.04134 Eigenvalues --- 0.04760 0.04907 0.05187 0.05545 0.05594 Eigenvalues --- 0.05661 0.05819 0.05988 0.06214 0.06671 Eigenvalues --- 0.06829 0.07957 0.08908 0.09279 0.12397 Eigenvalues --- 0.13522 0.14744 0.14967 0.15888 0.15912 Eigenvalues --- 0.15978 0.15999 0.16007 0.16007 0.16010 Eigenvalues --- 0.16059 0.16116 0.16256 0.16408 0.17182 Eigenvalues --- 0.17827 0.18433 0.19704 0.20645 0.21724 Eigenvalues --- 0.22418 0.22534 0.22933 0.23452 0.23899 Eigenvalues --- 0.23970 0.24253 0.24591 0.24752 0.24972 Eigenvalues --- 0.25085 0.25794 0.25938 0.26260 0.27071 Eigenvalues --- 0.27549 0.28683 0.29309 0.30375 0.31686 Eigenvalues --- 0.32111 0.32846 0.33653 0.34366 0.34435 Eigenvalues --- 0.34509 0.34548 0.34625 0.34829 0.35184 Eigenvalues --- 0.35384 0.35396 0.35459 0.35482 0.35525 Eigenvalues --- 0.35597 0.35625 0.35881 0.35990 0.36375 Eigenvalues --- 0.38252 0.40803 0.41201 0.41759 0.42187 Eigenvalues --- 0.42841 0.43279 0.44632 0.45361 0.45568 Eigenvalues --- 0.46339 0.47025 0.47090 0.47536 0.47621 Eigenvalues --- 0.47704 0.48477 0.49883 0.51457 0.51941 Eigenvalues --- 0.53255 0.54571 0.55433 0.56578 0.61055 Eigenvalues --- 0.62581 0.65401 1.25346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.62198498D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46892 0.53108 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55508 0.00000 -0.00000 0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 -0.00000 0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 0.00000 -0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 -0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 -0.00000 0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 -0.00000 0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 -0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 -0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 0.00000 0.00000 1.56321 A2 1.86956 -0.00000 -0.00000 0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 -0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90486 0.00000 0.00000 -0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 0.00000 1.93153 A12 1.91908 -0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90851 0.00000 -0.00000 0.00000 -0.00000 1.90851 A14 1.92571 0.00000 -0.00000 0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 0.00000 1.94263 A16 1.97257 -0.00000 0.00000 -0.00000 0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 -0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 -0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 -0.00000 0.00000 1.89190 A23 1.87693 -0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 0.00000 -0.00000 1.89620 A25 1.94532 -0.00000 -0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 0.00000 1.90526 A27 2.14809 -0.00000 -0.00000 0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 -0.00000 0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 0.00000 -0.00000 1.92655 A31 1.93087 0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 -0.00000 0.00000 -0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 0.00000 1.98167 A37 2.10793 0.00000 -0.00000 0.00000 -0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 0.00000 -0.00000 0.00000 -0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 0.00000 -0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 0.00000 0.00000 1.92707 A55 2.14405 0.00000 -0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 -0.00000 0.00000 2.12927 A63 2.12541 0.00000 0.00000 -0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 -0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 -0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 -0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 0.00000 0.00000 2.09139 A76 2.09843 0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 -0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 0.00000 0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 -0.00000 0.00000 -0.00000 0.00711 D2 3.12093 0.00000 -0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00000 0.00000 3.14047 D5 -2.80481 0.00000 -0.00000 0.00000 -0.00000 -2.80481 D6 -0.72556 -0.00000 -0.00000 0.00000 -0.00000 -0.72556 D7 1.39687 -0.00000 -0.00000 0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 -0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 -0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01046 0.00000 0.00000 -0.00000 0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 0.00000 -0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 -0.00000 0.00000 -0.00000 0.03300 D20 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 -0.00000 0.00000 -0.00000 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 0.00000 0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 0.00000 -0.00000 3.13822 D30 -0.92454 -0.00000 0.00000 0.00000 0.00000 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00000 0.00000 1.24660 D32 -2.98885 -0.00000 0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 -0.00000 0.00000 0.00000 0.00000 -2.99464 D34 -0.82350 0.00000 0.00000 0.00000 0.00000 -0.82350 D35 1.22424 -0.00000 0.00000 0.00000 0.00000 1.22424 D36 1.17167 0.00000 0.00000 -0.00000 0.00000 1.17167 D37 -2.94038 0.00000 0.00000 -0.00000 0.00000 -2.94038 D38 -0.89264 -0.00000 0.00000 -0.00000 0.00000 -0.89264 D39 1.15748 0.00000 -0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 -0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 -0.00000 0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 0.00000 0.04713 D50 1.12353 -0.00000 -0.00000 0.00000 0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 0.00000 -0.00000 -2.01309 D52 -0.98932 0.00000 0.00000 -0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 -0.00000 0.00000 2.15723 D54 1.12786 -0.00000 0.00000 -0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 -0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 -0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 0.00000 0.00000 1.92719 D64 -1.24574 -0.00000 0.00000 0.00000 0.00000 -1.24574 D65 -2.17266 -0.00000 0.00000 0.00000 0.00000 -2.17266 D66 0.93760 -0.00000 0.00000 0.00000 0.00000 0.93760 D67 -0.11051 -0.00000 0.00000 0.00000 0.00000 -0.11051 D68 2.99974 -0.00000 0.00000 0.00000 0.00000 2.99974 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 0.00000 -0.00000 0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 -0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 -0.00000 0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 -0.00000 0.00000 0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12049 -0.00000 -0.00000 -0.00000 -0.00000 -3.12049 D90 0.02143 -0.00000 -0.00000 -0.00000 -0.00000 0.02142 D91 0.01999 -0.00000 -0.00000 -0.00000 -0.00000 0.01999 D92 -3.12128 -0.00000 -0.00000 0.00000 -0.00000 -3.12128 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 -0.00000 0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 -0.00000 0.00000 -0.00000 3.13791 D101 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D102 0.00199 -0.00000 -0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.291168D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713795 2.562430 2 9 0 -3.569248 -1.143950 1.731356 3 9 0 -7.010174 -1.112391 -1.438991 4 8 0 -0.873666 0.291257 -1.258021 5 7 0 -2.131458 2.040657 0.731680 6 7 0 1.550469 -1.017449 0.229476 7 7 0 -1.824186 2.743499 -0.380979 8 7 0 -3.485724 3.761330 0.752622 9 7 0 8.661924 0.927579 -1.671005 10 6 0 -1.561455 -0.209443 -0.138602 11 6 0 -0.886588 -1.561877 0.255940 12 6 0 -1.438695 0.801552 1.026229 13 6 0 -3.038261 -0.457417 -0.476341 14 6 0 -0.805195 -2.513053 -0.941173 15 6 0 0.478581 -1.382900 0.865910 16 6 0 -3.968997 -0.908057 0.461435 17 6 0 -3.519365 -0.241677 -1.770111 18 6 0 2.652343 -0.968161 1.054882 19 6 0 -5.304113 -1.135602 0.170116 20 6 0 -4.850932 -0.455920 -2.113843 21 6 0 -3.122950 2.659239 1.391440 22 6 0 2.404349 -1.315422 2.360722 23 6 0 -5.722300 -0.899862 -1.131287 24 6 0 3.949162 -0.565486 0.491107 25 6 0 -2.666630 3.762961 -0.324962 26 6 0 5.113462 -0.519726 1.274019 27 6 0 4.034974 -0.215377 -0.865027 28 6 0 6.325596 -0.137012 0.724148 29 6 0 5.242155 0.168954 -1.426818 30 6 0 6.397466 0.210548 -0.633507 31 6 0 7.645508 0.605730 -1.205346 32 1 0 -1.526746 -2.011918 1.020665 33 1 0 -0.380790 1.026752 1.183410 34 1 0 -1.859958 0.400837 1.948001 35 1 0 -0.152251 -2.099675 -1.711239 36 1 0 -1.796762 -2.677403 -1.370561 37 1 0 -0.403623 -3.479065 -0.624226 38 1 0 -1.072800 1.246448 -1.314458 39 1 0 -2.815689 0.097124 -2.521986 40 1 0 -5.988984 -1.484004 0.933931 41 1 0 -5.210752 -0.284943 -3.122154 42 1 0 -3.536280 2.282168 2.316561 43 1 0 3.087458 -1.360527 3.196793 44 1 0 -2.681022 4.529529 -1.087717 45 1 0 5.079886 -0.786017 2.325159 46 1 0 3.137057 -0.249081 -1.471439 47 1 0 7.218681 -0.105808 1.339011 48 1 0 5.296475 0.437671 -2.476472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610608 4.273448 6.297596 0.000000 5 N 5.075414 3.634324 6.201241 2.932806 0.000000 6 N 2.562361 5.336961 8.722237 3.130781 4.812568 7 N 5.930095 4.755992 6.548417 2.772397 1.351449 8 N 7.155953 5.002665 6.401412 4.786119 2.189792 9 N 9.352613 12.863470 15.806010 9.565716 11.113457 10 C 3.861227 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672120 2.970090 6.386068 2.407791 1.449849 13 C 5.017568 2.372172 4.139056 2.420126 2.919243 14 C 3.916349 4.081279 6.380552 2.822983 5.029282 15 C 1.749924 4.146205 7.840102 3.023650 4.307095 16 C 5.229516 1.352089 3.591953 3.738444 3.484896 17 C 6.259357 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260728 9.980203 4.400954 5.660583 19 C 6.536792 2.333944 2.345295 4.868713 4.524347 20 C 7.405310 4.111162 2.355570 4.136345 4.661055 21 C 5.958784 3.844342 6.111223 4.205503 1.342007 22 C 1.711966 6.009107 10.154423 5.140244 5.872869 23 C 7.497864 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641945 11.141429 5.201262 6.619955 25 C 7.072233 5.396382 6.623934 4.017219 2.090271 26 C 4.702262 8.717125 12.437614 6.550925 7.703153 27 C 4.977246 8.088735 11.096367 4.950339 6.757517 28 C 6.077374 9.996816 13.545231 7.479423 8.732929 29 C 6.294723 9.451910 12.319154 6.119372 7.907753 30 C 6.767011 10.332601 13.496807 7.298348 8.829246 31 C 8.191564 11.724179 14.757898 8.525139 10.069765 32 H 2.767124 2.330293 6.076762 3.305078 4.107621 33 H 3.270274 3.895954 7.443229 2.597011 2.072897 34 H 3.416087 2.314082 6.347150 3.356093 2.059650 35 H 4.385223 4.943758 6.933971 2.538189 5.198795 36 H 4.784489 3.887811 5.443677 3.110903 5.176054 37 H 3.821726 4.585053 7.064808 3.852008 5.940642 38 H 5.207868 4.606869 6.389995 0.977358 2.436844 39 H 6.469666 4.494334 4.497723 2.325242 3.851213 40 H 6.938362 2.570340 2.609920 5.841463 5.229211 41 H 8.360996 5.195092 2.599159 4.755766 5.453668 42 H 5.866383 3.475893 6.139637 4.881688 2.131596 43 H 2.446067 6.819541 11.113696 6.185811 6.699397 44 H 8.005364 6.397224 7.120128 4.610693 3.131567 45 H 4.432918 8.676880 12.666685 7.031677 7.907765 46 H 4.909958 7.485534 10.183941 4.052580 6.152551 47 H 6.775320 10.844864 14.532406 8.508132 9.612557 48 H 7.118627 9.940241 12.447196 6.291001 8.248394 6 7 8 9 10 6 N 0.000000 7 N 5.089763 0.000000 8 N 6.962302 2.254271 0.000000 9 N 7.613656 10.720085 12.707063 0.000000 10 C 3.236113 2.974499 4.501570 10.399930 0.000000 11 C 2.497268 4.452080 5.944638 10.054083 1.562109 12 C 3.588688 2.428991 3.609082 10.455308 1.547260 13 C 4.676351 3.424754 4.416832 11.842287 1.535094 14 C 3.025955 5.383633 7.030082 10.099354 2.553951 15 C 1.299056 4.887192 6.495510 8.873632 2.558866 16 C 5.525421 4.317840 4.703352 12.940518 2.577666 17 C 5.504852 3.703323 4.731741 12.237679 2.548779 18 C 1.377625 5.989777 7.754696 6.865810 4.444789 19 C 6.855857 5.240327 5.256024 14.237156 3.867889 20 C 6.839912 4.732895 5.278789 13.590711 3.844864 21 C 6.058798 2.198944 1.324499 12.298799 3.606748 22 C 2.315191 6.470879 7.940551 7.774517 4.816370 23 C 7.399910 5.388167 5.502553 14.509884 4.332982 24 C 2.454883 6.711294 8.606234 5.395748 5.557896 25 C 6.398722 1.323689 1.353553 11.755312 4.127486 26 C 3.746160 7.843381 9.620046 4.833160 6.829809 27 C 2.830905 6.581717 8.659785 4.833696 5.643380 28 C 4.880748 8.714218 10.557455 3.511202 7.934428 29 C 4.216563 7.593104 9.686640 3.511404 6.934825 30 C 5.074061 8.606693 10.592773 2.591969 7.985346 31 C 6.468611 9.742933 11.734385 1.163411 9.304334 32 H 3.329294 4.966595 6.102444 10.940508 2.143366 33 H 2.969597 2.734580 4.159821 9.483047 2.160987 34 H 4.073803 3.303558 3.919816 11.139329 2.194416 35 H 2.799437 5.293515 7.178721 9.319634 2.834081 36 H 4.064422 5.510555 6.986972 11.066629 2.768378 37 H 3.256813 6.387290 7.988640 10.134021 3.502403 38 H 3.793482 1.917584 4.052117 9.746469 1.934177 39 H 5.279788 3.545461 4.959679 11.539039 2.710647 40 H 7.586652 6.078349 5.814870 15.074831 4.730523 41 H 7.581827 5.306065 5.861905 14.000970 4.714302 42 H 6.412364 3.228129 2.153226 12.904719 4.016950 43 H 3.359316 7.332648 8.684129 7.746326 5.836287 44 H 7.099963 2.103223 2.150471 11.915397 4.961059 45 H 4.111233 8.212605 9.824506 5.633536 7.107037 46 H 2.449646 5.895640 8.055499 5.652301 4.884060 47 H 5.847288 9.635889 11.396617 3.494429 8.904205 48 H 4.844801 7.772499 9.929792 3.495001 7.274311 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070551 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814834 4.491105 17 C 3.574819 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457499 5.915106 4.280829 2.221027 19 C 4.438874 4.407601 2.451923 4.834521 5.829651 20 C 4.749214 4.804648 2.442783 4.687743 6.175915 21 C 4.910039 2.533988 3.634463 6.129084 5.439310 22 C 3.914219 4.586005 6.197347 4.757942 2.438770 23 C 5.074128 5.089101 2.797995 5.178460 6.532461 24 C 4.942932 5.584278 7.054907 5.333700 3.585188 25 C 5.644457 3.479007 4.239413 6.575181 6.147392 26 C 6.174395 6.688643 8.337759 6.626532 4.732203 27 C 5.224117 5.879799 7.088039 5.358390 4.123977 28 C 7.366481 7.826645 9.445932 7.698509 5.979959 29 C 6.587028 7.145025 8.358291 6.633209 5.509672 30 C 7.549175 8.031776 9.460646 7.706555 6.310351 31 C 8.923594 9.356336 10.761257 9.011714 7.720725 32 H 1.094141 2.814853 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150203 2.577935 34 H 2.768170 1.089816 2.828858 4.236816 3.133912 35 H 2.167550 4.191156 3.542744 1.090972 2.748348 36 H 2.172171 4.239805 2.696161 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787453 3.751568 39 H 3.767040 3.870680 2.131130 3.654323 4.951821 40 H 5.147833 5.092879 3.427757 5.607729 6.468713 41 H 5.633869 5.711213 3.427796 5.397229 7.034108 42 H 5.103303 2.873507 3.943812 6.408260 5.626386 43 H 4.947948 5.465528 7.199441 5.796880 3.498536 44 H 6.490811 4.462057 5.036967 7.289592 6.982591 45 H 6.362581 6.833703 8.594225 6.948796 4.863917 46 H 4.571322 5.317865 6.258448 4.576910 3.717021 47 H 8.305935 8.710413 10.422283 8.681973 6.876317 48 H 7.049435 7.600253 8.617977 6.949410 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648153 6.826298 0.000000 19 C 1.385344 2.783685 8.007249 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782368 4.309044 6.828273 4.544218 4.997713 22 C 6.662791 7.301172 1.373794 8.015702 8.567356 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925622 7.810049 1.470282 9.276377 9.178204 25 C 4.912534 4.341974 7.251135 5.585458 5.076438 26 C 9.127002 9.158043 2.511219 10.493987 10.524772 27 C 8.142656 7.608410 2.482822 9.441232 8.976453 28 C 10.326769 10.156552 3.780605 11.685643 11.535625 29 C 9.464184 8.777853 3.762843 10.745968 10.135722 30 C 10.483975 9.991993 4.273869 11.806137 11.364947 31 C 11.830742 11.211221 5.702409 13.138372 12.574318 32 H 2.737852 3.859108 4.307596 3.969869 4.826642 33 H 4.140044 4.492533 3.632642 5.471896 5.749118 34 H 2.893291 4.121992 4.799237 4.169380 5.116497 35 H 4.550606 3.846178 4.098475 5.568717 4.994159 36 H 3.347447 3.009945 5.347786 4.129449 3.849079 37 H 4.527762 4.636980 4.296855 5.489772 5.580047 38 H 4.022890 2.899624 4.939125 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867722 2.148173 40 H 2.152978 3.867071 8.657555 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715679 4.803224 7.103205 4.406088 5.371584 43 H 7.581587 8.340987 2.220599 8.923554 9.593706 44 H 5.798801 4.892125 7.953622 6.368395 5.533185 45 H 9.239624 9.540161 2.745860 10.611025 10.882778 46 H 7.393663 6.663124 2.671015 8.644881 8.016447 47 H 11.250683 11.179926 4.655730 12.619316 12.558675 48 H 9.812811 8.870147 4.630147 11.038663 10.193128 21 22 23 24 25 21 C 0.000000 22 C 6.876661 0.000000 23 C 5.078185 8.854900 0.000000 24 C 7.824591 2.538564 9.812296 0.000000 25 C 2.091044 7.662748 5.632868 7.947964 0.000000 26 C 8.829388 3.025450 11.106023 1.403794 9.023746 27 C 8.036848 3.778160 9.784876 1.403225 7.812191 28 C 9.876199 4.409444 12.213778 2.425971 9.857512 29 C 9.171645 4.960037 11.020389 2.426864 8.756703 30 C 10.036673 5.219097 12.180703 2.803779 9.740261 31 C 11.265873 6.624003 13.452531 4.232337 10.820508 32 H 4.950257 4.211220 4.844609 5.688424 6.038152 33 H 3.198083 3.824767 6.131997 4.665082 3.871317 34 H 2.646750 4.615214 5.107986 6.066481 4.137748 35 H 6.410845 4.871564 5.727246 4.901598 6.527968 36 H 6.153631 5.781592 4.315873 6.398566 6.582419 37 H 7.009737 4.634218 5.932767 5.355338 7.593267 38 H 3.677088 5.671040 5.124261 5.635892 3.138827 39 H 4.687616 7.285941 3.372894 7.435120 4.276389 40 H 5.058649 8.515410 2.162745 9.990322 6.336678 41 H 5.779243 9.439999 2.145544 9.850806 5.539166 42 H 1.081145 6.945191 5.176065 8.214211 3.150664 43 H 7.614918 1.080595 9.826307 2.948789 8.471270 44 H 3.136799 8.480341 6.223308 8.509477 1.081494 45 H 8.945845 2.727642 11.342276 2.165853 9.366155 46 H 7.472756 4.044676 8.889737 2.147374 7.147984 47 H 10.705025 5.068022 13.198556 3.408812 10.745024 48 H 9.528002 5.902218 11.180873 3.410001 8.893683 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520931 8.394568 33 H 5.708468 5.023738 6.822087 6.258323 7.064852 34 H 7.066136 6.560721 8.293997 7.866586 8.653638 35 H 6.255857 4.668994 7.193445 5.858941 7.028331 36 H 7.707177 6.350297 8.764364 7.592843 8.719454 37 H 6.542113 5.514597 7.633466 6.769564 7.737450 38 H 6.934654 5.331817 7.797829 6.407205 7.572428 39 H 8.812582 7.055122 9.703365 8.132245 9.405395 40 H 11.149431 10.262816 12.389805 11.594994 12.599703 41 H 11.223674 9.517505 12.161547 10.599219 11.882323 42 H 9.151806 8.583945 10.278366 9.774430 10.567584 43 H 2.916968 4.325221 4.253998 5.325393 5.300531 44 H 9.582628 8.226075 10.304301 9.050211 10.063739 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384800 3.251648 0.000000 34 H 10.016959 2.606218 1.778850 0.000000 35 H 8.269232 3.059450 4.266822 4.749617 0.000000 36 H 9.998136 2.496746 4.716833 4.526855 1.776020 37 H 9.044985 2.473781 4.854941 4.877592 1.774120 38 H 8.742501 4.034330 2.601248 3.460971 3.493048 39 H 10.555988 4.319700 4.530221 4.581098 3.546426 40 H 13.958613 4.494195 6.149632 4.650788 6.437657 41 H 13.028848 5.806659 6.602042 6.115929 5.556290 42 H 11.842579 4.914951 3.580114 2.546624 6.846559 43 H 6.634819 5.143027 4.667071 5.398037 5.927127 44 H 11.047500 6.969085 4.766396 5.189974 7.122486 45 H 4.580813 6.844862 5.865894 7.050695 6.737468 46 H 4.596481 5.573978 4.588161 6.089756 3.781765 47 H 2.676233 8.956400 7.684976 9.113135 8.222541 48 H 2.676185 8.049025 6.780346 8.413789 6.059070 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990473 4.822312 0.000000 39 H 3.172064 4.712609 2.411790 0.000000 40 H 4.930478 6.132241 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300607 42 H 6.420135 7.187041 4.508409 5.357724 4.702284 43 H 6.815460 5.592498 6.667492 8.347235 9.355084 44 H 7.266484 8.339001 3.662842 4.660631 7.154876 45 H 8.032682 6.783823 7.431910 9.306711 11.177773 46 H 5.499954 4.866927 4.470363 6.054643 9.518165 47 H 9.758744 8.563450 8.810116 10.753468 13.285553 48 H 7.825646 7.159801 6.524727 8.119437 11.945094 41 42 43 44 45 41 H 0.000000 42 H 6.242878 0.000000 43 H 10.485526 7.610383 0.000000 44 H 5.806686 4.167878 9.291132 0.000000 45 H 11.654250 9.146155 2.249351 10.006720 0.000000 46 H 8.509527 8.080198 4.798975 7.538727 4.298494 47 H 13.207001 11.060163 4.700285 11.197297 2.451451 48 H 10.551819 10.217284 6.348166 9.072618 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741423 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2524417960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 76. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 1449 725. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 1 cycles NFock= 1 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 0.000000439 -0.000003125 -0.000002092 2 9 0.000000292 -0.000002302 -0.000000796 3 9 -0.000000164 0.000001427 -0.000000238 4 8 -0.000000191 0.000001486 0.000000597 5 7 0.000000059 -0.000001035 0.000002897 6 7 0.000000090 -0.000000264 -0.000001361 7 7 -0.000000179 0.000000387 0.000003791 8 7 -0.000000059 -0.000001076 0.000005177 9 7 -0.000000285 0.000002404 -0.000000016 10 6 -0.000000007 0.000000080 0.000000081 11 6 0.000000110 -0.000000382 -0.000001664 12 6 0.000000102 -0.000001335 0.000001314 13 6 -0.000000056 0.000000426 0.000000007 14 6 -0.000000027 0.000001091 -0.000002852 15 6 0.000000187 -0.000001061 -0.000001650 16 6 0.000000126 -0.000000777 -0.000000378 17 6 -0.000000257 0.000001998 0.000000317 18 6 0.000000202 -0.000001211 -0.000001465 19 6 0.000000075 -0.000000471 -0.000000505 20 6 -0.000000283 0.000002356 0.000000256 21 6 0.000000070 -0.000001885 0.000003839 22 6 0.000000399 -0.000002803 -0.000001859 23 6 -0.000000127 0.000001114 -0.000000166 24 6 0.000000086 -0.000000457 -0.000001155 25 6 -0.000000225 0.000000243 0.000005155 26 6 0.000000224 -0.000001431 -0.000001284 27 6 -0.000000138 0.000001285 -0.000000711 28 6 0.000000125 -0.000000707 -0.000000982 29 6 -0.000000246 0.000002027 -0.000000429 30 6 -0.000000100 0.000001035 -0.000000546 31 6 -0.000000187 0.000001808 -0.000000254 32 1 0.000000232 -0.000001345 -0.000002136 33 1 0.000000126 -0.000001498 0.000001433 34 1 0.000000260 -0.000002506 0.000000883 35 1 -0.000000156 0.000002074 -0.000002446 36 1 -0.000000087 0.000001577 -0.000002915 37 1 0.000000064 0.000000725 -0.000004100 38 1 -0.000000248 0.000001541 0.000001806 39 1 -0.000000371 0.000002951 0.000000645 40 1 0.000000198 -0.000001440 -0.000000835 41 1 -0.000000441 0.000003579 0.000000527 42 1 0.000000219 -0.000003040 0.000003458 43 1 0.000000522 -0.000003809 -0.000002006 44 1 -0.000000358 0.000001181 0.000006085 45 1 0.000000380 -0.000002698 -0.000001602 46 1 -0.000000213 0.000001962 -0.000000636 47 1 0.000000207 -0.000001391 -0.000001077 48 1 -0.000000389 0.000003292 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000069 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 91 Trust test= 0.00D+00 RLast= 8.22D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00079 0.00202 0.00325 0.00360 0.00498 Eigenvalues --- 0.00525 0.00985 0.01243 0.01373 0.01484 Eigenvalues --- 0.01749 0.01810 0.01833 0.01957 0.02061 Eigenvalues --- 0.02108 0.02129 0.02150 0.02163 0.02170 Eigenvalues --- 0.02181 0.02191 0.02197 0.02223 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02289 0.02321 Eigenvalues --- 0.02453 0.02504 0.02918 0.03768 0.03944 Eigenvalues --- 0.04751 0.04896 0.05168 0.05537 0.05592 Eigenvalues --- 0.05662 0.05824 0.05992 0.06210 0.06667 Eigenvalues --- 0.06835 0.07957 0.08901 0.09275 0.12374 Eigenvalues --- 0.13477 0.14702 0.14959 0.15888 0.15908 Eigenvalues --- 0.15974 0.15999 0.16006 0.16007 0.16010 Eigenvalues --- 0.16059 0.16113 0.16255 0.16408 0.17190 Eigenvalues --- 0.17807 0.18410 0.19679 0.20649 0.21714 Eigenvalues --- 0.22412 0.22529 0.22907 0.23440 0.23899 Eigenvalues --- 0.23968 0.24249 0.24591 0.24741 0.24971 Eigenvalues --- 0.25084 0.25783 0.25936 0.26253 0.27071 Eigenvalues --- 0.27546 0.28692 0.29307 0.30301 0.31678 Eigenvalues --- 0.32130 0.32864 0.33659 0.34357 0.34433 Eigenvalues --- 0.34507 0.34547 0.34615 0.34828 0.35181 Eigenvalues --- 0.35385 0.35396 0.35456 0.35481 0.35524 Eigenvalues --- 0.35596 0.35618 0.35881 0.35987 0.36371 Eigenvalues --- 0.38288 0.40741 0.41167 0.41727 0.42180 Eigenvalues --- 0.42838 0.43280 0.44629 0.45334 0.45560 Eigenvalues --- 0.46336 0.47027 0.47077 0.47536 0.47620 Eigenvalues --- 0.47704 0.48471 0.49839 0.51480 0.51956 Eigenvalues --- 0.53261 0.54591 0.55413 0.56585 0.61050 Eigenvalues --- 0.62558 0.65388 1.25349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.50244904D-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: 0.13751 0.86249 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 -0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 -0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 -0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 -0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 0.00000 2.55784 R15 2.19853 0.00000 -0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 -0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 -0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 -0.00000 0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 -0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 0.00000 0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 0.00000 0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 -0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 -0.00000 0.00000 -0.00000 1.89190 A23 1.87693 0.00000 -0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 -0.00000 -0.00000 0.00000 -0.00000 1.90526 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 -0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 -0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15833 -0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 0.00000 -0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 -0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 -0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 0.00000 0.00000 -0.00000 0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 0.00000 -0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 -0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72555 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 -0.00000 -0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 -0.00000 0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 -0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 -0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03300 0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92454 0.00000 -0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 -0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 0.00000 -0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99464 0.00000 -0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 -0.00000 -0.00000 -0.00000 -0.82350 D35 1.22424 0.00000 -0.00000 -0.00000 -0.00000 1.22424 D36 1.17167 -0.00000 -0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 -0.00000 -0.00000 -0.00000 -2.94038 D38 -0.89264 0.00000 -0.00000 -0.00000 -0.00000 -0.89264 D39 1.15748 -0.00000 -0.00000 -0.00000 -0.00000 1.15748 D40 -0.92716 0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 -0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 0.00000 -0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 -0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 -0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 -0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 -0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 -0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 0.00000 -0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 0.00000 -0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 0.00000 -0.00000 -0.00000 -0.00000 1.92719 D64 -1.24574 0.00000 -0.00000 -0.00000 -0.00000 -1.24574 D65 -2.17266 0.00000 -0.00000 -0.00000 -0.00000 -2.17266 D66 0.93760 0.00000 -0.00000 -0.00000 -0.00000 0.93760 D67 -0.11051 0.00000 -0.00000 -0.00000 -0.00000 -0.11051 D68 2.99974 -0.00000 -0.00000 -0.00000 -0.00000 2.99974 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 0.00000 -0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12049 0.00000 0.00000 0.00000 0.00000 -3.12049 D90 0.02142 0.00000 0.00000 0.00000 0.00000 0.02143 D91 0.01999 0.00000 0.00000 0.00000 0.00000 0.01999 D92 -3.12128 0.00000 0.00000 0.00000 0.00000 -3.12128 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 0.00199 0.00000 0.00000 -0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 -0.00000 0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 0.00000 0.00000 3.14126 D106 0.00063 0.00000 -0.00000 0.00000 -0.00000 0.00063 D107 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 -0.00000 0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.442732D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713788 2.562433 2 9 0 -3.569249 -1.143952 1.731355 3 9 0 -7.010172 -1.112395 -1.438996 4 8 0 -0.873665 0.291260 -1.258019 5 7 0 -2.131462 2.040658 0.731682 6 7 0 1.550470 -1.017447 0.229477 7 7 0 -1.824188 2.743501 -0.380976 8 7 0 -3.485730 3.761328 0.752623 9 7 0 8.661926 0.927571 -1.671009 10 6 0 -1.561455 -0.209442 -0.138601 11 6 0 -0.886587 -1.561874 0.255942 12 6 0 -1.438698 0.801553 1.026231 13 6 0 -3.038260 -0.457417 -0.476342 14 6 0 -0.805194 -2.513051 -0.941171 15 6 0 0.478582 -1.382897 0.865912 16 6 0 -3.968997 -0.908059 0.461433 17 6 0 -3.519364 -0.241676 -1.770111 18 6 0 2.652344 -0.968159 1.054883 19 6 0 -5.304112 -1.135605 0.170113 20 6 0 -4.850929 -0.455920 -2.113845 21 6 0 -3.122956 2.659238 1.391440 22 6 0 2.404350 -1.315416 2.360724 23 6 0 -5.722299 -0.899864 -1.131290 24 6 0 3.949163 -0.565486 0.491107 25 6 0 -2.666634 3.762962 -0.324960 26 6 0 5.113464 -0.519730 1.274017 27 6 0 4.034974 -0.215375 -0.865027 28 6 0 6.325598 -0.137018 0.724145 29 6 0 5.242155 0.168954 -1.426819 30 6 0 6.397468 0.210544 -0.633510 31 6 0 7.645510 0.605723 -1.205350 32 1 0 -1.526745 -2.011916 1.020667 33 1 0 -0.380793 1.026754 1.183414 34 1 0 -1.859961 0.400838 1.948003 35 1 0 -0.152251 -2.099673 -1.711237 36 1 0 -1.796761 -2.677402 -1.370559 37 1 0 -0.403620 -3.479062 -0.624224 38 1 0 -1.072800 1.246451 -1.314455 39 1 0 -2.815687 0.097126 -2.521986 40 1 0 -5.988984 -1.484008 0.933927 41 1 0 -5.210749 -0.284943 -3.122156 42 1 0 -3.536287 2.282165 2.316560 43 1 0 3.087458 -1.360520 3.196795 44 1 0 -2.681025 4.529530 -1.087715 45 1 0 5.079889 -0.786022 2.325157 46 1 0 3.137056 -0.249077 -1.471438 47 1 0 7.218684 -0.105816 1.339007 48 1 0 5.296475 0.437672 -2.476473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753221 4.678896 0.000000 4 O 4.610607 4.273448 6.297596 0.000000 5 N 5.075412 3.634325 6.201242 2.932806 0.000000 6 N 2.562361 5.336962 8.722236 3.130781 4.812571 7 N 5.930092 4.755993 6.548418 2.772397 1.351449 8 N 7.155951 5.002666 6.401411 4.786119 2.189792 9 N 9.352613 12.863473 15.806010 9.565717 11.113465 10 C 3.861226 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672118 2.970090 6.386068 2.407791 1.449849 13 C 5.017568 2.372172 4.139056 2.420126 2.919243 14 C 3.916350 4.081277 6.380550 2.822984 5.029282 15 C 1.749924 4.146206 7.840102 3.023649 4.307096 16 C 5.229517 1.352089 3.591953 3.738444 3.484896 17 C 6.259357 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260730 9.980203 4.400953 5.660586 19 C 6.536793 2.333944 2.345295 4.868713 4.524347 20 C 7.405311 4.111162 2.355570 4.136345 4.661055 21 C 5.958783 3.844342 6.111222 4.205503 1.342007 22 C 1.711966 6.009109 10.154423 5.140242 5.872870 23 C 7.497865 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641948 11.141429 5.201262 6.619959 25 C 7.072231 5.396382 6.623934 4.017219 2.090271 26 C 4.702263 8.717128 12.437614 6.550926 7.703160 27 C 4.977246 8.088737 11.096366 4.950339 6.757521 28 C 6.077374 9.996819 13.545232 7.479424 8.732937 29 C 6.294723 9.451911 12.319153 6.119372 7.907757 30 C 6.767011 10.332603 13.496806 7.298349 8.829252 31 C 8.191564 11.724181 14.757898 8.525140 10.069772 32 H 2.767124 2.330292 6.076763 3.305078 4.107621 33 H 3.270272 3.895954 7.443229 2.597011 2.072897 34 H 3.416086 2.314082 6.347150 3.356093 2.059650 35 H 4.385224 4.943756 6.933968 2.538189 5.198795 36 H 4.784489 3.887809 5.443674 3.110905 5.176054 37 H 3.821728 4.585051 7.064807 3.852008 5.940642 38 H 5.207866 4.606869 6.389996 0.977358 2.436844 39 H 6.469665 4.494334 4.497723 2.325242 3.851212 40 H 6.938363 2.570340 2.609920 5.841463 5.229212 41 H 8.360997 5.195092 2.599159 4.755767 5.453668 42 H 5.866382 3.475893 6.139635 4.881688 2.131596 43 H 2.446067 6.819543 11.113697 6.185809 6.699397 44 H 8.005361 6.397225 7.120129 4.610692 3.131567 45 H 4.432918 8.676884 12.666687 7.031678 7.907773 46 H 4.909958 7.485534 10.183939 4.052579 6.152553 47 H 6.775320 10.844868 14.532407 8.508133 9.612566 48 H 7.118627 9.940242 12.447193 6.291001 8.248397 6 7 8 9 10 6 N 0.000000 7 N 5.089765 0.000000 8 N 6.962304 2.254271 0.000000 9 N 7.613656 10.720092 12.707073 0.000000 10 C 3.236114 2.974499 4.501569 10.399932 0.000000 11 C 2.497268 4.452080 5.944638 10.054082 1.562109 12 C 3.588691 2.428991 3.609082 10.455314 1.547260 13 C 4.676351 3.424755 4.416831 11.842287 1.535094 14 C 3.025954 5.383633 7.030081 10.099351 2.553951 15 C 1.299056 4.887192 6.495510 8.873632 2.558866 16 C 5.525422 4.317841 4.703351 12.940520 2.577666 17 C 5.504852 3.703323 4.731740 12.237679 2.548779 18 C 1.377625 5.989779 7.754699 6.865810 4.444790 19 C 6.855857 5.240328 5.256024 14.237157 3.867889 20 C 6.839911 4.732895 5.278787 13.590710 3.844864 21 C 6.058801 2.198944 1.324499 12.298808 3.606748 22 C 2.315191 6.470878 7.940552 7.774517 4.816369 23 C 7.399910 5.388168 5.502553 14.509884 4.332982 24 C 2.454883 6.711297 8.606239 5.395748 5.557897 25 C 6.398725 1.323689 1.353553 11.755320 4.127486 26 C 3.746160 7.843386 9.620055 4.833161 6.829811 27 C 2.830904 6.581719 8.659788 4.833696 5.643381 28 C 4.880748 8.714224 10.557465 3.511202 7.934430 29 C 4.216563 7.593108 9.686645 3.511404 6.934825 30 C 5.074061 8.606699 10.592781 2.591969 7.985347 31 C 6.468611 9.742939 11.734394 1.163411 9.304335 32 H 3.329294 4.966595 6.102444 10.940508 2.143366 33 H 2.969601 2.734580 4.159821 9.483055 2.160987 34 H 4.073807 3.303558 3.919816 11.139336 2.194416 35 H 2.799436 5.293515 7.178720 9.319631 2.834081 36 H 4.064421 5.510556 6.986972 11.066626 2.768379 37 H 3.256811 6.387290 7.988639 10.134017 3.502403 38 H 3.793482 1.917584 4.052117 9.746471 1.934177 39 H 5.279787 3.545461 4.959677 11.539038 2.710647 40 H 7.586652 6.078350 5.814870 15.074832 4.730523 41 H 7.581826 5.306066 5.861904 14.000968 4.714302 42 H 6.412367 3.228129 2.153226 12.904729 4.016949 43 H 3.359316 7.332646 8.684130 7.746326 5.836287 44 H 7.099965 2.103223 2.150471 11.915405 4.961059 45 H 4.111233 8.212611 9.824515 5.633537 7.107039 46 H 2.449646 5.895640 8.055501 5.652301 4.884059 47 H 5.847288 9.635896 11.396628 3.494429 8.904207 48 H 4.844801 7.772502 9.929797 3.495001 7.274311 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070551 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814833 4.491106 17 C 3.574819 3.638273 1.397084 3.634970 4.922862 18 C 3.676253 4.457502 5.915106 4.280828 2.221027 19 C 4.438874 4.407601 2.451923 4.834519 5.829651 20 C 4.749214 4.804648 2.442783 4.687742 6.175915 21 C 4.910039 2.533988 3.634462 6.129083 5.439311 22 C 3.914219 4.586006 6.197347 4.757942 2.438770 23 C 5.074128 5.089101 2.797995 5.178459 6.532461 24 C 4.942932 5.584282 7.054908 5.333699 3.585188 25 C 5.644457 3.479006 4.239413 6.575181 6.147391 26 C 6.174395 6.688648 8.337761 6.626530 4.732203 27 C 5.224116 5.879803 7.088039 5.358389 4.123977 28 C 7.366481 7.826651 9.445934 7.698506 5.979959 29 C 6.587028 7.145029 8.358291 6.633207 5.509672 30 C 7.549175 8.031782 9.460646 7.706553 6.310351 31 C 8.923594 9.356342 10.761258 9.011711 7.720725 32 H 1.094141 2.814852 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577935 34 H 2.768170 1.089816 2.828858 4.236815 3.133913 35 H 2.167550 4.191156 3.542742 1.090972 2.748348 36 H 2.172171 4.239805 2.696161 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787454 3.751567 39 H 3.767041 3.870680 2.131130 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607727 6.468714 41 H 5.633869 5.711213 3.427796 5.397228 7.034108 42 H 5.103303 2.873507 3.943811 6.408258 5.626387 43 H 4.947948 5.465528 7.199441 5.796881 3.498536 44 H 6.490811 4.462057 5.036967 7.289593 6.982590 45 H 6.362581 6.833709 8.594226 6.948793 4.863917 46 H 4.571322 5.317866 6.258447 4.576909 3.717021 47 H 8.305935 8.710420 10.422285 8.681970 6.876317 48 H 7.049435 7.600256 8.617976 6.949409 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648154 6.826298 0.000000 19 C 1.385344 2.783685 8.007250 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782367 4.309042 6.828276 4.544218 4.997712 22 C 6.662792 7.301171 1.373794 8.015703 8.567356 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925623 7.810049 1.470282 9.276377 9.178203 25 C 4.912535 4.341974 7.251137 5.585458 5.076438 26 C 9.127004 9.158043 2.511219 10.493989 10.524772 27 C 8.142656 7.608409 2.482821 9.441232 8.976452 28 C 10.326771 10.156552 3.780605 11.685644 11.535625 29 C 9.464184 8.777852 3.762843 10.745968 10.135721 30 C 10.483976 9.991992 4.273869 11.806138 11.364946 31 C 11.830743 11.211220 5.702409 13.138373 12.574317 32 H 2.737853 3.859109 4.307596 3.969869 4.826643 33 H 4.140044 4.492533 3.632646 5.471896 5.749118 34 H 2.893291 4.121992 4.799241 4.169380 5.116496 35 H 4.550604 3.846176 4.098475 5.568714 4.994156 36 H 3.347445 3.009945 5.347786 4.129446 3.849078 37 H 4.527761 4.636980 4.296854 5.489771 5.580046 38 H 4.022890 2.899624 4.939125 5.077611 4.220350 39 H 3.352806 1.084095 6.620286 3.867722 2.148173 40 H 2.152978 3.867071 8.657556 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715678 4.803222 7.103210 4.406086 5.371581 43 H 7.581589 8.340987 2.220599 8.923555 9.593706 44 H 5.798802 4.892125 7.953623 6.368396 5.533186 45 H 9.239627 9.540162 2.745860 10.611028 10.882779 46 H 7.393662 6.663122 2.671015 8.644880 8.016445 47 H 11.250686 11.179926 4.655730 12.619318 12.558675 48 H 9.812811 8.870145 4.630147 11.038662 10.193126 21 22 23 24 25 21 C 0.000000 22 C 6.876663 0.000000 23 C 5.078184 8.854900 0.000000 24 C 7.824596 2.538564 9.812296 0.000000 25 C 2.091044 7.662747 5.632868 7.947968 0.000000 26 C 8.829396 3.025450 11.106024 1.403794 9.023752 27 C 8.036852 3.778160 9.784875 1.403225 7.812194 28 C 9.876208 4.409444 12.213778 2.425971 9.857520 29 C 9.171650 4.960037 11.020388 2.426864 8.756708 30 C 10.036682 5.219097 12.180703 2.803779 9.740267 31 C 11.265882 6.624003 13.452531 4.232337 10.820515 32 H 4.950256 4.211220 4.844610 5.688424 6.038151 33 H 3.198083 3.824767 6.131997 4.665087 3.871317 34 H 2.646750 4.615216 5.107986 6.066486 4.137748 35 H 6.410844 4.871564 5.727243 4.901596 6.527968 36 H 6.153630 5.781592 4.315871 6.398565 6.582420 37 H 7.009737 4.634218 5.932766 5.355335 7.593267 38 H 3.677088 5.671038 5.124261 5.635893 3.138827 39 H 4.687615 7.285940 3.372894 7.435119 4.276388 40 H 5.058649 8.515411 2.162745 9.990323 6.336679 41 H 5.779241 9.439999 2.145544 9.850805 5.539166 42 H 1.081145 6.945193 5.176063 8.214217 3.150664 43 H 7.614919 1.080595 9.826308 2.948789 8.471269 44 H 3.136799 8.480340 6.223309 8.509481 1.081494 45 H 8.945854 2.727642 11.342277 2.165852 9.366162 46 H 7.472758 4.044676 8.889735 2.147374 7.147985 47 H 10.705035 5.068022 13.198557 3.408812 10.745033 48 H 9.528006 5.902218 11.180871 3.410001 8.893686 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520930 8.394568 33 H 5.708475 5.023742 6.822094 6.258329 7.064858 34 H 7.066142 6.560725 8.294003 7.866591 8.653643 35 H 6.255855 4.668993 7.193443 5.858940 7.028329 36 H 7.707175 6.350297 8.764362 7.592842 8.719452 37 H 6.542109 5.514595 7.633462 6.769561 7.737446 38 H 6.934656 5.331817 7.797831 6.407206 7.572429 39 H 8.812582 7.055121 9.703365 8.132243 9.405394 40 H 11.149433 10.262816 12.389807 11.594995 12.599704 41 H 11.223673 9.517503 12.161546 10.599217 11.882321 42 H 9.151815 8.583950 10.278376 9.774436 10.567592 43 H 2.916968 4.325221 4.253998 5.325393 5.300532 44 H 9.582634 8.226077 10.304308 9.050215 10.063745 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384808 3.251647 0.000000 34 H 10.016965 2.606217 1.778850 0.000000 35 H 8.269230 3.059450 4.266823 4.749618 0.000000 36 H 9.998134 2.496746 4.716833 4.526855 1.776020 37 H 9.044981 2.473781 4.854941 4.877592 1.774120 38 H 8.742504 4.034329 2.601248 3.460971 3.493049 39 H 10.555987 4.319701 4.530221 4.581097 3.546425 40 H 13.958615 4.494195 6.149632 4.650788 6.437655 41 H 13.028846 5.806660 6.602041 6.115929 5.556288 42 H 11.842588 4.914950 3.580115 2.546624 6.846558 43 H 6.634819 5.143027 4.667070 5.398039 5.927127 44 H 11.047507 6.969085 4.766396 5.189974 7.122486 45 H 4.580813 6.844862 5.865900 7.050703 6.737466 46 H 4.596482 5.573978 4.588163 6.089758 3.781765 47 H 2.676233 8.956399 7.684984 9.113143 8.222538 48 H 2.676185 8.049025 6.780351 8.413793 6.059069 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990475 4.822312 0.000000 39 H 3.172066 4.712610 2.411791 0.000000 40 H 4.930475 6.132240 6.056360 4.951074 0.000000 41 H 4.521866 6.288923 4.768183 2.498500 4.300607 42 H 6.420133 7.187041 4.508408 5.357722 4.702282 43 H 6.815460 5.592498 6.667490 8.347234 9.355086 44 H 7.266485 8.339001 3.662841 4.660630 7.154878 45 H 8.032680 6.783818 7.431912 9.306712 11.177776 46 H 5.499954 4.866926 4.470362 6.054640 9.518164 47 H 9.758742 8.563445 8.810119 10.753467 13.285556 48 H 7.825645 7.159799 6.524727 8.119435 11.945094 41 42 43 44 45 41 H 0.000000 42 H 6.242876 0.000000 43 H 10.485525 7.610386 0.000000 44 H 5.806686 4.167878 9.291131 0.000000 45 H 11.654250 9.146166 2.249351 10.006727 0.000000 46 H 8.509525 8.080200 4.798975 7.538726 4.298494 47 H 13.207001 11.060175 4.700285 11.197305 2.451451 48 H 10.551816 10.217289 6.348166 9.072621 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741423 0.0622864 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2523549366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 353. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2614 2189. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 353. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3528 232. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 2 cycles NFock= 2 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000443 -0.000003142 -0.000002120 2 9 0.000000286 -0.000002303 -0.000000818 3 9 -0.000000167 0.000001433 -0.000000228 4 8 -0.000000196 0.000001472 0.000000582 5 7 0.000000095 -0.000001070 0.000002895 6 7 0.000000092 -0.000000232 -0.000001367 7 7 -0.000000224 0.000000380 0.000003768 8 7 -0.000000025 -0.000001045 0.000005154 9 7 -0.000000243 0.000002430 -0.000000022 10 6 0.000000004 0.000000070 0.000000103 11 6 0.000000099 -0.000000367 -0.000001665 12 6 0.000000099 -0.000001338 0.000001321 13 6 -0.000000054 0.000000430 -0.000000026 14 6 -0.000000023 0.000001090 -0.000002861 15 6 0.000000176 -0.000001084 -0.000001627 16 6 0.000000114 -0.000000787 -0.000000328 17 6 -0.000000253 0.000001993 0.000000313 18 6 0.000000187 -0.000001205 -0.000001453 19 6 0.000000086 -0.000000467 -0.000000496 20 6 -0.000000295 0.000002358 0.000000259 21 6 0.000000070 -0.000001873 0.000003857 22 6 0.000000407 -0.000002824 -0.000001855 23 6 -0.000000126 0.000001121 -0.000000183 24 6 0.000000090 -0.000000454 -0.000001146 25 6 -0.000000247 0.000000249 0.000005181 26 6 0.000000238 -0.000001349 -0.000001272 27 6 -0.000000104 0.000001217 -0.000000768 28 6 0.000000114 -0.000000608 -0.000001030 29 6 -0.000000158 0.000001956 -0.000000411 30 6 -0.000000036 0.000001058 -0.000000572 31 6 -0.000000375 0.000001738 -0.000000179 32 1 0.000000238 -0.000001346 -0.000002138 33 1 0.000000125 -0.000001496 0.000001433 34 1 0.000000264 -0.000002502 0.000000878 35 1 -0.000000155 0.000002074 -0.000002445 36 1 -0.000000086 0.000001580 -0.000002914 37 1 0.000000061 0.000000725 -0.000004100 38 1 -0.000000252 0.000001546 0.000001805 39 1 -0.000000366 0.000002949 0.000000643 40 1 0.000000196 -0.000001438 -0.000000834 41 1 -0.000000443 0.000003581 0.000000525 42 1 0.000000225 -0.000003039 0.000003469 43 1 0.000000525 -0.000003819 -0.000002003 44 1 -0.000000358 0.000001179 0.000006082 45 1 0.000000372 -0.000002653 -0.000001581 46 1 -0.000000206 0.000001916 -0.000000647 47 1 0.000000176 -0.000001349 -0.000001065 48 1 -0.000000391 0.000003247 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001643 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 0.000000019 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 92 DE= -2.86D-11 DEPred=-4.44D-12 R= 6.45D+00 Trust test= 6.45D+00 RLast= 1.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00042 0.00199 0.00335 0.00400 0.00505 Eigenvalues --- 0.00526 0.00987 0.01255 0.01370 0.01486 Eigenvalues --- 0.01758 0.01815 0.01849 0.01957 0.02061 Eigenvalues --- 0.02108 0.02129 0.02150 0.02163 0.02170 Eigenvalues --- 0.02180 0.02191 0.02197 0.02224 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02289 0.02323 Eigenvalues --- 0.02455 0.02505 0.02930 0.03780 0.04075 Eigenvalues --- 0.04758 0.04900 0.05178 0.05541 0.05594 Eigenvalues --- 0.05662 0.05826 0.05996 0.06223 0.06677 Eigenvalues --- 0.06835 0.07963 0.08908 0.09277 0.12392 Eigenvalues --- 0.13457 0.14701 0.14954 0.15885 0.15916 Eigenvalues --- 0.15975 0.15999 0.16006 0.16007 0.16010 Eigenvalues --- 0.16059 0.16119 0.16261 0.16408 0.17182 Eigenvalues --- 0.17845 0.18433 0.19671 0.20648 0.21714 Eigenvalues --- 0.22415 0.22531 0.22903 0.23445 0.23897 Eigenvalues --- 0.23977 0.24252 0.24591 0.24744 0.24972 Eigenvalues --- 0.25088 0.25785 0.25942 0.26240 0.27081 Eigenvalues --- 0.27554 0.28698 0.29314 0.30428 0.31682 Eigenvalues --- 0.32118 0.32869 0.33663 0.34361 0.34434 Eigenvalues --- 0.34511 0.34548 0.34625 0.34828 0.35180 Eigenvalues --- 0.35385 0.35396 0.35458 0.35481 0.35526 Eigenvalues --- 0.35598 0.35627 0.35882 0.35995 0.36368 Eigenvalues --- 0.38263 0.40766 0.41179 0.41745 0.42188 Eigenvalues --- 0.42843 0.43275 0.44641 0.45372 0.45559 Eigenvalues --- 0.46340 0.47028 0.47095 0.47537 0.47619 Eigenvalues --- 0.47705 0.48481 0.49921 0.51471 0.51940 Eigenvalues --- 0.53264 0.54581 0.55430 0.56580 0.61056 Eigenvalues --- 0.62541 0.65343 1.25350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-5.07228365D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90012 0.09988 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 -0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 -0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 -0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 -0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 0.00000 -0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 -0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 0.00000 0.00000 0.00000 0.00000 1.90526 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 -0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 -0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 -0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 -0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 0.00000 -0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 -0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 0.00000 0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 0.00000 -0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00000 0.00000 3.14047 D5 -2.80481 0.00000 -0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72555 -0.00000 -0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 -0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 -0.00000 0.00000 -0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 -0.00000 -0.00000 -0.00000 0.03300 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00000 0.00000 -0.92453 D31 1.24660 0.00000 0.00000 0.00000 0.00000 1.24660 D32 -2.98885 0.00000 0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 0.00000 0.00000 -2.99463 D34 -0.82350 0.00000 0.00000 0.00000 0.00000 -0.82350 D35 1.22424 0.00000 0.00000 0.00000 0.00000 1.22424 D36 1.17167 0.00000 0.00000 0.00000 0.00000 1.17167 D37 -2.94038 0.00000 0.00000 0.00000 0.00000 -2.94038 D38 -0.89264 0.00000 0.00000 0.00000 0.00000 -0.89264 D39 1.15748 -0.00000 0.00000 -0.00000 -0.00000 1.15747 D40 -0.92716 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12786 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 0.00001 0.00001 1.92719 D64 -1.24574 0.00000 0.00000 0.00001 0.00001 -1.24574 D65 -2.17266 -0.00000 0.00000 0.00001 0.00001 -2.17265 D66 0.93760 0.00000 0.00000 0.00001 0.00001 0.93760 D67 -0.11051 -0.00000 0.00000 0.00001 0.00001 -0.11051 D68 2.99974 0.00000 0.00000 0.00001 0.00001 2.99975 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12049 -0.00000 -0.00000 -0.00000 -0.00000 -3.12049 D90 0.02143 -0.00000 -0.00000 -0.00000 -0.00000 0.02142 D91 0.01999 -0.00000 -0.00000 -0.00000 -0.00000 0.01999 D92 -3.12128 -0.00000 -0.00000 -0.00000 -0.00000 -3.12128 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 0.00199 0.00000 -0.00000 0.00000 0.00000 0.00199 D103 0.00026 0.00000 -0.00000 0.00000 0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D106 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D107 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 -0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.770894D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713804 2.562428 2 9 0 -3.569247 -1.143946 1.731358 3 9 0 -7.010177 -1.112386 -1.438984 4 8 0 -0.873666 0.291251 -1.258025 5 7 0 -2.131452 2.040656 0.731676 6 7 0 1.550468 -1.017451 0.229477 7 7 0 -1.824180 2.743496 -0.380985 8 7 0 -3.485714 3.761332 0.752617 9 7 0 8.661919 0.927595 -1.671000 10 6 0 -1.561454 -0.209446 -0.138604 11 6 0 -0.886589 -1.561880 0.255940 12 6 0 -1.438691 0.801550 1.026225 13 6 0 -3.038261 -0.457418 -0.476341 14 6 0 -0.805198 -2.513057 -0.941173 15 6 0 0.478580 -1.382905 0.865910 16 6 0 -3.968997 -0.908055 0.461437 17 6 0 -3.519367 -0.241679 -1.770110 18 6 0 2.652342 -0.968165 1.054882 19 6 0 -5.304113 -1.135598 0.170120 20 6 0 -4.850934 -0.455920 -2.113840 21 6 0 -3.122942 2.659241 1.391436 22 6 0 2.404349 -1.315430 2.360721 23 6 0 -5.722302 -0.899859 -1.131282 24 6 0 3.949160 -0.565487 0.491108 25 6 0 -2.666622 3.762960 -0.324968 26 6 0 5.113461 -0.519730 1.274019 27 6 0 4.034970 -0.215370 -0.865024 28 6 0 6.325593 -0.137012 0.724149 29 6 0 5.242151 0.168965 -1.426814 30 6 0 6.397463 0.210556 -0.633504 31 6 0 7.645504 0.605742 -1.205342 32 1 0 -1.526748 -2.011920 1.020664 33 1 0 -0.380785 1.026748 1.183405 34 1 0 -1.859953 0.400838 1.947999 35 1 0 -0.152252 -2.099681 -1.711239 36 1 0 -1.796764 -2.677406 -1.370562 37 1 0 -0.403627 -3.479070 -0.624225 38 1 0 -1.072799 1.246442 -1.314463 39 1 0 -2.815691 0.097119 -2.521987 40 1 0 -5.988985 -1.483997 0.933937 41 1 0 -5.210755 -0.284944 -3.122151 42 1 0 -3.536271 2.282173 2.316559 43 1 0 3.087457 -1.360537 3.196792 44 1 0 -2.681013 4.529526 -1.087725 45 1 0 5.079886 -0.786026 2.325158 46 1 0 3.137053 -0.249073 -1.471436 47 1 0 7.218679 -0.105809 1.339012 48 1 0 5.296470 0.437687 -2.476467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610611 4.273448 6.297596 0.000000 5 N 5.075418 3.634324 6.201242 2.932806 0.000000 6 N 2.562361 5.336959 8.722237 3.130780 4.812563 7 N 5.930099 4.755992 6.548416 2.772396 1.351449 8 N 7.155957 5.002666 6.401413 4.786119 2.189792 9 N 9.352613 12.863465 15.806009 9.565712 11.113443 10 C 3.861229 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672123 2.970090 6.386068 2.407791 1.449849 13 C 5.017568 2.372172 4.139056 2.420126 2.919244 14 C 3.916347 4.081281 6.380554 2.822982 5.029282 15 C 1.749924 4.146204 7.840102 3.023651 4.307094 16 C 5.229515 1.352089 3.591953 3.738444 3.484896 17 C 6.259358 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260726 9.980202 4.400954 5.660579 19 C 6.536791 2.333944 2.345295 4.868713 4.524347 20 C 7.405311 4.111162 2.355570 4.136345 4.661055 21 C 5.958788 3.844343 6.111223 4.205504 1.342007 22 C 1.711966 6.009106 10.154422 5.140246 5.872870 23 C 7.497864 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641942 11.141429 5.201261 6.619948 25 C 7.072237 5.396382 6.623934 4.017219 2.090271 26 C 4.702263 8.717122 12.437613 6.550925 7.703148 27 C 4.977246 8.088731 11.096366 4.950335 6.757505 28 C 6.077374 9.996812 13.545231 7.479422 8.732921 29 C 6.294723 9.451905 12.319154 6.119367 7.907739 30 C 6.767011 10.332596 13.496806 7.298345 8.829234 31 C 8.191564 11.724174 14.757898 8.525135 10.069751 32 H 2.767124 2.330293 6.076761 3.305078 4.107622 33 H 3.270279 3.895953 7.443229 2.597011 2.072897 34 H 3.416090 2.314082 6.347149 3.356093 2.059650 35 H 4.385221 4.943759 6.933975 2.538188 5.198794 36 H 4.784487 3.887814 5.443679 3.110901 5.176054 37 H 3.821723 4.585054 7.064809 3.852007 5.940642 38 H 5.207872 4.606869 6.389995 0.977358 2.436844 39 H 6.469667 4.494334 4.497723 2.325242 3.851213 40 H 6.938361 2.570340 2.609920 5.841463 5.229211 41 H 8.360997 5.195092 2.599159 4.755766 5.453669 42 H 5.866386 3.475894 6.139638 4.881689 2.131596 43 H 2.446067 6.819539 11.113695 6.185814 6.699398 44 H 8.005368 6.397224 7.120128 4.610692 3.131567 45 H 4.432918 8.676878 12.666685 7.031679 7.907763 46 H 4.909958 7.485529 10.183941 4.052575 6.152537 47 H 6.775320 10.844861 14.532405 8.508131 9.612550 48 H 7.118627 9.940236 12.447195 6.290995 8.248377 6 7 8 9 10 6 N 0.000000 7 N 5.089758 0.000000 8 N 6.962297 2.254271 0.000000 9 N 7.613655 10.720070 12.707044 0.000000 10 C 3.236111 2.974499 4.501570 10.399926 0.000000 11 C 2.497268 4.452080 5.944639 10.054082 1.562109 12 C 3.588683 2.428991 3.609082 10.455297 1.547260 13 C 4.676350 3.424754 4.416832 11.842283 1.535094 14 C 3.025957 5.383632 7.030082 10.099357 2.553951 15 C 1.299056 4.887192 6.495509 8.873632 2.558866 16 C 5.525420 4.317840 4.703352 12.940515 2.577667 17 C 5.504852 3.703323 4.731742 12.237677 2.548779 18 C 1.377625 5.989774 7.754691 6.865810 4.444788 19 C 6.855856 5.240327 5.256025 14.237153 3.867889 20 C 6.839912 4.732895 5.278790 13.590710 3.844864 21 C 6.058793 2.198944 1.324499 12.298782 3.606748 22 C 2.315191 6.470881 7.940551 7.774517 4.816370 23 C 7.399910 5.388166 5.502554 14.509882 4.332982 24 C 2.454883 6.711287 8.606225 5.395748 5.557893 25 C 6.398718 1.323689 1.353553 11.755294 4.127486 26 C 3.746160 7.843376 9.620040 4.833160 6.829808 27 C 2.830904 6.581704 8.659770 4.833696 5.643376 28 C 4.880748 8.714210 10.557445 3.511202 7.934426 29 C 4.216563 7.593089 9.686622 3.511404 6.934820 30 C 5.074061 8.606681 10.592758 2.591969 7.985342 31 C 6.468611 9.742919 11.734367 1.163411 9.304329 32 H 3.329295 4.966596 6.102445 10.940509 2.143366 33 H 2.969591 2.734580 4.159821 9.483035 2.160987 34 H 4.073799 3.303558 3.919816 11.139318 2.194416 35 H 2.799438 5.293514 7.178721 9.319637 2.834082 36 H 4.064423 5.510553 6.986973 11.066632 2.768378 37 H 3.256817 6.387289 7.988640 10.134029 3.502403 38 H 3.793480 1.917583 4.052117 9.746461 1.934177 39 H 5.279788 3.545461 4.959680 11.539038 2.710647 40 H 7.586651 6.078348 5.814870 15.074828 4.730523 41 H 7.581828 5.306066 5.861906 14.000970 4.714302 42 H 6.412359 3.228129 2.153226 12.904702 4.016951 43 H 3.359316 7.332650 8.684130 7.746326 5.836288 44 H 7.099959 2.103223 2.150471 11.915377 4.961059 45 H 4.111233 8.212605 9.824503 5.633536 7.107037 46 H 2.449645 5.895625 8.055483 5.652301 4.884054 47 H 5.847288 9.635883 11.396608 3.494429 8.904203 48 H 4.844801 7.772481 9.929771 3.495001 7.274305 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814836 4.491105 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457496 5.915105 4.280830 2.221027 19 C 4.438874 4.407601 2.451923 4.834523 5.829651 20 C 4.749214 4.804648 2.442783 4.687744 6.175916 21 C 4.910040 2.533988 3.634464 6.129084 5.439309 22 C 3.914219 4.586005 6.197347 4.757941 2.438770 23 C 5.074128 5.089101 2.797995 5.178462 6.532461 24 C 4.942932 5.584271 7.054906 5.333702 3.585188 25 C 5.644457 3.479007 4.239413 6.575181 6.147391 26 C 6.174396 6.688638 8.337758 6.626534 4.732203 27 C 5.224117 5.879790 7.088037 5.358394 4.123977 28 C 7.366481 7.826638 9.445931 7.698511 5.979959 29 C 6.587028 7.145014 8.358288 6.633213 5.509672 30 C 7.549175 8.031767 9.460643 7.706558 6.310351 31 C 8.923594 9.356326 10.761254 9.011717 7.720725 32 H 1.094140 2.814853 2.634800 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150202 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133911 35 H 2.167550 4.191155 3.542746 1.090972 2.748347 36 H 2.172171 4.239805 2.696162 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787452 3.751569 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147834 5.092879 3.427757 5.607731 6.468713 41 H 5.633869 5.711214 3.427796 5.397230 7.034109 42 H 5.103304 2.873507 3.943813 6.408261 5.626385 43 H 4.947948 5.465529 7.199441 5.796880 3.498536 44 H 6.490811 4.462057 5.036967 7.289592 6.982590 45 H 6.362581 6.833702 8.594225 6.948796 4.863917 46 H 4.571322 5.317853 6.258445 4.576915 3.717020 47 H 8.305935 8.710407 10.422282 8.681974 6.876317 48 H 7.049435 7.600240 8.617973 6.949415 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648151 6.826299 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782368 4.309045 6.828268 4.544219 4.997714 22 C 6.662790 7.301172 1.373794 8.015701 8.567356 23 C 2.368734 2.386258 8.655555 1.387120 1.386284 24 C 7.925620 7.810049 1.470282 9.276375 9.178204 25 C 4.912534 4.341975 7.251132 5.585458 5.076439 26 C 9.127000 9.158043 2.511219 10.493986 10.524772 27 C 8.142653 7.608409 2.482821 9.441230 8.976453 28 C 10.326767 10.156551 3.780605 11.685641 11.535625 29 C 9.464180 8.777852 3.762843 10.745965 10.135722 30 C 10.483972 9.991992 4.273869 11.806135 11.364947 31 C 11.830738 11.211219 5.702408 13.138369 12.574317 32 H 2.737852 3.859107 4.307597 3.969868 4.826641 33 H 4.140044 4.492533 3.632638 5.471896 5.749118 34 H 2.893291 4.121992 4.799233 4.169379 5.116497 35 H 4.550608 3.846180 4.098476 5.568720 4.994161 36 H 3.347450 3.009945 5.347787 4.129452 3.849080 37 H 4.527764 4.636980 4.296858 5.489773 5.580047 38 H 4.022890 2.899624 4.939125 5.077610 4.220349 39 H 3.352806 1.084095 6.620288 3.867723 2.148174 40 H 2.152978 3.867071 8.657554 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715680 4.803226 7.103200 4.406089 5.371585 43 H 7.581586 8.340988 2.220599 8.923553 9.593706 44 H 5.798801 4.892125 7.953619 6.368395 5.533186 45 H 9.239623 9.540162 2.745860 10.611024 10.882779 46 H 7.393660 6.663122 2.671015 8.644879 8.016446 47 H 11.250681 11.179926 4.655730 12.619314 12.558675 48 H 9.812807 8.870144 4.630147 11.038660 10.193127 21 22 23 24 25 21 C 0.000000 22 C 6.876661 0.000000 23 C 5.078186 8.854899 0.000000 24 C 7.824582 2.538565 9.812296 0.000000 25 C 2.091044 7.662749 5.632868 7.947957 0.000000 26 C 8.829381 3.025450 11.106022 1.403794 9.023740 27 C 8.036834 3.778160 9.784875 1.403225 7.812177 28 C 9.876189 4.409444 12.213777 2.425971 9.857503 29 C 9.171629 4.960037 11.020388 2.426864 8.756687 30 C 10.036660 5.219097 12.180702 2.803779 9.740247 31 C 11.265857 6.624003 13.452530 4.232337 10.820491 32 H 4.950258 4.211220 4.844608 5.688424 6.038152 33 H 3.198082 3.824767 6.131997 4.665074 3.871317 34 H 2.646750 4.615213 5.107986 6.066475 4.137748 35 H 6.410845 4.871563 5.727249 4.901599 6.527968 36 H 6.153632 5.781592 4.315875 6.398568 6.582419 37 H 7.009738 4.634217 5.932768 5.355342 7.593266 38 H 3.677088 5.671043 5.124261 5.635889 3.138827 39 H 4.687617 7.285942 3.372894 7.435120 4.276389 40 H 5.058649 8.515408 2.162745 9.990320 6.336678 41 H 5.779244 9.440000 2.145544 9.850807 5.539167 42 H 1.081145 6.945190 5.176066 8.214202 3.150664 43 H 7.614919 1.080595 9.826307 2.948790 8.471272 44 H 3.136799 8.480342 6.223308 8.509470 1.081494 45 H 8.945842 2.727643 11.342275 2.165853 9.366154 46 H 7.472741 4.044676 8.889736 2.147374 7.147968 47 H 10.705016 5.068022 13.198555 3.408811 10.745017 48 H 9.527983 5.902218 11.180872 3.410001 8.893662 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141346 8.078519 7.520931 8.394569 33 H 5.708463 5.023726 6.822080 6.258310 7.064841 34 H 7.066131 6.560712 8.293990 7.866576 8.653628 35 H 6.255857 4.668998 7.193447 5.858945 7.028334 36 H 7.707178 6.350301 8.764366 7.592847 8.719457 37 H 6.542116 5.514605 7.633470 6.769573 7.737457 38 H 6.934653 5.331810 7.797826 6.407197 7.572422 39 H 8.812583 7.055121 9.703366 8.132244 9.405394 40 H 11.149429 10.262814 12.389803 11.594992 12.599701 41 H 11.223675 9.517505 12.161548 10.599219 11.882323 42 H 9.151798 8.583932 10.278356 9.774415 10.567570 43 H 2.916968 4.325221 4.253998 5.325393 5.300532 44 H 9.582623 8.226061 10.304292 9.050194 10.063724 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384788 3.251649 0.000000 34 H 10.016949 2.606219 1.778850 0.000000 35 H 8.269235 3.059450 4.266820 4.749617 0.000000 36 H 9.998139 2.496746 4.716832 4.526856 1.776020 37 H 9.044992 2.473780 4.854940 4.877592 1.774120 38 H 8.742494 4.034330 2.601248 3.460971 3.493048 39 H 10.555987 4.319699 4.530221 4.581098 3.546428 40 H 13.958610 4.494194 6.149632 4.650788 6.437660 41 H 13.028848 5.806657 6.602042 6.115929 5.556293 42 H 11.842563 4.914953 3.580114 2.546625 6.846560 43 H 6.634819 5.143026 4.667073 5.398037 5.927126 44 H 11.047483 6.969086 4.766396 5.189974 7.122485 45 H 4.580812 6.844862 5.865892 7.050693 6.737468 46 H 4.596481 5.573979 4.588147 6.089745 3.781771 47 H 2.676233 8.956400 7.684970 9.113129 8.222541 48 H 2.676185 8.049025 6.780331 8.413778 6.059075 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990471 4.822311 0.000000 39 H 3.172063 4.712609 2.411790 0.000000 40 H 4.930482 6.132243 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300607 42 H 6.420138 7.187043 4.508409 5.357725 4.702285 43 H 6.815459 5.592496 6.667495 8.347236 9.355082 44 H 7.266483 8.339001 3.662841 4.660631 7.154876 45 H 8.032683 6.783824 7.431911 9.306713 11.177771 46 H 5.499958 4.866936 4.470354 6.054641 9.518163 47 H 9.758746 8.563453 8.810115 10.753468 13.285551 48 H 7.825651 7.159811 6.524716 8.119435 11.945092 41 42 43 44 45 41 H 0.000000 42 H 6.242880 0.000000 43 H 10.485527 7.610383 0.000000 44 H 5.806686 4.167878 9.291135 0.000000 45 H 11.654251 9.146151 2.249351 10.006719 0.000000 46 H 8.509527 8.080184 4.798975 7.538710 4.298494 47 H 13.207002 11.060154 4.700285 11.197290 2.451451 48 H 10.551819 10.217267 6.348167 9.072595 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741422 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2526249379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3528 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3528 232. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.99D-09 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000464 -0.000003149 -0.000002063 2 9 0.000000314 -0.000002321 -0.000000727 3 9 -0.000000162 0.000001433 -0.000000236 4 8 -0.000000216 0.000001501 0.000000632 5 7 -0.000000086 -0.000000932 0.000002952 6 7 0.000000036 -0.000000247 -0.000001350 7 7 -0.000000135 0.000000343 0.000003751 8 7 -0.000000083 -0.000001174 0.000005345 9 7 -0.000000329 0.000002393 0.000000015 10 6 -0.000000027 0.000000079 0.000000059 11 6 0.000000132 -0.000000400 -0.000001691 12 6 0.000000126 -0.000001363 0.000001295 13 6 -0.000000047 0.000000418 0.000000035 14 6 -0.000000036 0.000001114 -0.000002841 15 6 0.000000192 -0.000001036 -0.000001702 16 6 0.000000126 -0.000000740 -0.000000529 17 6 -0.000000241 0.000001996 0.000000355 18 6 0.000000233 -0.000001204 -0.000001461 19 6 0.000000037 -0.000000471 -0.000000545 20 6 -0.000000271 0.000002361 0.000000263 21 6 0.000000098 -0.000001889 0.000003844 22 6 0.000000379 -0.000002807 -0.000001846 23 6 -0.000000120 0.000001093 -0.000000101 24 6 0.000000085 -0.000000451 -0.000001171 25 6 -0.000000174 0.000000252 0.000005062 26 6 0.000000174 -0.000001362 -0.000001259 27 6 -0.000000123 0.000001197 -0.000000697 28 6 0.000000107 -0.000000636 -0.000000955 29 6 -0.000000255 0.000001953 -0.000000459 30 6 -0.000000155 0.000001017 -0.000000535 31 6 -0.000000044 0.000001849 -0.000000324 32 1 0.000000233 -0.000001353 -0.000002129 33 1 0.000000128 -0.000001497 0.000001434 34 1 0.000000264 -0.000002502 0.000000880 35 1 -0.000000162 0.000002067 -0.000002437 36 1 -0.000000082 0.000001577 -0.000002915 37 1 0.000000066 0.000000718 -0.000004104 38 1 -0.000000240 0.000001536 0.000001800 39 1 -0.000000381 0.000002951 0.000000646 40 1 0.000000209 -0.000001438 -0.000000839 41 1 -0.000000443 0.000003581 0.000000526 42 1 0.000000248 -0.000003016 0.000003392 43 1 0.000000521 -0.000003816 -0.000002010 44 1 -0.000000364 0.000001214 0.000006061 45 1 0.000000365 -0.000002659 -0.000001592 46 1 -0.000000207 0.000001919 -0.000000650 47 1 0.000000216 -0.000001347 -0.000001062 48 1 -0.000000371 0.000003249 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006061 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000019 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 93 Trust test= 0.00D+00 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00043 0.00198 0.00328 0.00371 0.00506 Eigenvalues --- 0.00527 0.00987 0.01252 0.01372 0.01484 Eigenvalues --- 0.01758 0.01816 0.01840 0.01956 0.02061 Eigenvalues --- 0.02108 0.02129 0.02150 0.02164 0.02170 Eigenvalues --- 0.02181 0.02191 0.02197 0.02224 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02290 0.02324 Eigenvalues --- 0.02455 0.02505 0.02922 0.03783 0.04133 Eigenvalues --- 0.04761 0.04905 0.05186 0.05544 0.05594 Eigenvalues --- 0.05662 0.05826 0.05999 0.06230 0.06682 Eigenvalues --- 0.06836 0.07962 0.08903 0.09279 0.12392 Eigenvalues --- 0.13461 0.14720 0.14955 0.15885 0.15912 Eigenvalues --- 0.15976 0.15999 0.16007 0.16007 0.16010 Eigenvalues --- 0.16059 0.16115 0.16254 0.16410 0.17180 Eigenvalues --- 0.17820 0.18413 0.19652 0.20651 0.21712 Eigenvalues --- 0.22415 0.22532 0.22949 0.23450 0.23896 Eigenvalues --- 0.23968 0.24252 0.24590 0.24749 0.24972 Eigenvalues --- 0.25086 0.25791 0.25946 0.26258 0.27085 Eigenvalues --- 0.27566 0.28711 0.29313 0.30348 0.31681 Eigenvalues --- 0.32123 0.32846 0.33657 0.34366 0.34434 Eigenvalues --- 0.34508 0.34547 0.34623 0.34828 0.35186 Eigenvalues --- 0.35386 0.35396 0.35457 0.35482 0.35525 Eigenvalues --- 0.35599 0.35625 0.35883 0.35994 0.36373 Eigenvalues --- 0.38252 0.40782 0.41222 0.41757 0.42189 Eigenvalues --- 0.42837 0.43279 0.44618 0.45339 0.45563 Eigenvalues --- 0.46335 0.47023 0.47089 0.47536 0.47620 Eigenvalues --- 0.47702 0.48482 0.49867 0.51476 0.51938 Eigenvalues --- 0.53257 0.54591 0.55424 0.56580 0.61045 Eigenvalues --- 0.62533 0.65398 1.25353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-5.33571219D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.28443204D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 -0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92019 A19 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00001 0.00001 3.14047 D5 -2.80481 0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 0.00000 0.00000 -0.72555 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 -0.00000 -0.00000 -3.11946 D13 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00001 -0.00001 -3.13712 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24659 D32 -2.98885 -0.00000 0.00000 -0.00001 -0.00001 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00001 -0.00001 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82351 D35 1.22424 -0.00000 0.00000 -0.00001 -0.00001 1.22423 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00001 1.17166 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89264 -0.00000 0.00000 -0.00001 -0.00001 -0.89265 D39 1.15747 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01310 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 -0.00003 -0.00003 1.92717 D64 -1.24574 -0.00000 0.00000 -0.00003 -0.00003 -1.24576 D65 -2.17265 -0.00000 0.00000 -0.00003 -0.00003 -2.17268 D66 0.93760 -0.00000 0.00000 -0.00003 -0.00003 0.93758 D67 -0.11051 -0.00000 0.00000 -0.00003 -0.00003 -0.11053 D68 2.99975 -0.00000 0.00000 -0.00003 -0.00003 2.99972 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 -0.00001 -0.00001 3.13867 D87 -3.14054 0.00000 0.00000 0.00001 0.00001 -3.14053 D88 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12049 -0.00000 0.00000 -0.00007 -0.00007 -3.12055 D90 0.02142 -0.00000 0.00000 -0.00007 -0.00007 0.02136 D91 0.01999 -0.00000 0.00000 -0.00007 -0.00007 0.01992 D92 -3.12128 -0.00000 0.00000 -0.00007 -0.00007 -3.12136 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00001 -0.00001 -3.14102 D102 0.00199 -0.00000 0.00000 -0.00001 -0.00001 0.00198 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 0.00000 -0.00001 -0.00001 -3.13992 D105 3.14126 0.00000 0.00000 0.00001 0.00001 3.14126 D106 0.00063 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00001 0.00001 3.13989 D112 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000394 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-6.916917D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713761 2.562428 2 9 0 -3.569252 -1.143978 1.731341 3 9 0 -7.010166 -1.112400 -1.439019 4 8 0 -0.873667 0.291289 -1.258005 5 7 0 -2.131483 2.040654 0.731712 6 7 0 1.550475 -1.017442 0.229468 7 7 0 -1.824210 2.743514 -0.380936 8 7 0 -3.485763 3.761315 0.752670 9 7 0 8.661952 0.927502 -1.671024 10 6 0 -1.561458 -0.209431 -0.138596 11 6 0 -0.886582 -1.561864 0.255933 12 6 0 -1.438711 0.801551 1.026248 13 6 0 -3.038261 -0.457411 -0.476344 14 6 0 -0.805185 -2.513028 -0.941190 15 6 0 0.478586 -1.382885 0.865903 16 6 0 -3.968997 -0.908071 0.461422 17 6 0 -3.519362 -0.241655 -1.770112 18 6 0 2.652347 -0.968145 1.054876 19 6 0 -5.304110 -1.135621 0.170094 20 6 0 -4.850925 -0.455903 -2.113853 21 6 0 -3.122984 2.659218 1.391474 22 6 0 2.404350 -1.315391 2.360719 23 6 0 -5.722294 -0.899865 -1.131306 24 6 0 3.949170 -0.565484 0.491099 25 6 0 -2.666664 3.762968 -0.324910 26 6 0 5.113452 -0.519644 1.274033 27 6 0 4.035004 -0.215471 -0.865059 28 6 0 6.325591 -0.136950 0.724159 29 6 0 5.242191 0.168839 -1.426852 30 6 0 6.397484 0.210510 -0.633521 31 6 0 7.645532 0.605671 -1.205363 32 1 0 -1.526738 -2.011917 1.020653 33 1 0 -0.380808 1.026758 1.183437 34 1 0 -1.859974 0.400822 1.948014 35 1 0 -0.152246 -2.099638 -1.711254 36 1 0 -1.796751 -2.677381 -1.370579 37 1 0 -0.403605 -3.479040 -0.624254 38 1 0 -1.072808 1.246479 -1.314431 39 1 0 -2.815685 0.097162 -2.521980 40 1 0 -5.988982 -1.484039 0.933902 41 1 0 -5.210743 -0.284914 -3.122163 42 1 0 -3.536316 2.282131 2.316588 43 1 0 3.087457 -1.360494 3.196791 44 1 0 -2.681057 4.529546 -1.087655 45 1 0 5.079858 -0.785851 2.325193 46 1 0 3.137101 -0.249236 -1.471488 47 1 0 7.218662 -0.105682 1.339039 48 1 0 5.296528 0.437479 -2.476526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753221 4.678896 0.000000 4 O 4.610593 4.273448 6.297596 0.000000 5 N 5.075389 3.634325 6.201239 2.932806 0.000000 6 N 2.562361 5.336969 8.722238 3.130786 4.812589 7 N 5.930069 4.755994 6.548416 2.772398 1.351449 8 N 7.155927 5.002666 6.401406 4.786119 2.189792 9 N 9.352613 12.863494 15.806021 9.565740 11.113527 10 C 3.861214 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369706 2.392979 3.841130 12 C 3.672097 2.970091 6.386067 2.407791 1.449849 13 C 5.017561 2.372172 4.139056 2.420126 2.919242 14 C 3.916360 4.081272 6.380546 2.822986 5.029283 15 C 1.749924 4.146209 7.840104 3.023646 4.307097 16 C 5.229513 1.352089 3.591953 3.738443 3.484895 17 C 6.259352 3.616193 3.612967 2.746995 3.659818 18 C 2.537978 6.260736 9.980204 4.400951 5.660596 19 C 6.536792 2.333944 2.345295 4.868713 4.524346 20 C 7.405308 4.111162 2.355570 4.136345 4.661051 21 C 5.958760 3.844342 6.111217 4.205503 1.342007 22 C 1.711966 6.009111 10.154424 5.140232 5.872860 23 C 7.497864 3.590255 1.341071 4.994405 5.001142 24 C 3.979085 7.641958 11.141432 5.201268 6.619984 25 C 7.072206 5.396383 6.623930 4.017220 2.090271 26 C 4.702261 8.717125 12.437609 6.550911 7.703137 27 C 4.977248 8.088765 11.096381 4.950380 6.757613 28 C 6.077373 9.996821 13.545229 7.479417 8.732933 29 C 6.294724 9.451941 12.319170 6.119414 7.907854 30 C 6.767011 10.332620 13.496814 7.298366 8.829302 31 C 8.191564 11.724201 14.757908 8.525161 10.069829 32 H 2.767126 2.330292 6.076767 3.305078 4.107619 33 H 3.270246 3.895955 7.443228 2.597010 2.072897 34 H 3.416067 2.314084 6.347149 3.356093 2.059650 35 H 4.385233 4.943751 6.933961 2.538191 5.198796 36 H 4.784497 3.887800 5.443670 3.110910 5.176053 37 H 3.821746 4.585047 7.064805 3.852009 5.940642 38 H 5.207848 4.606869 6.389996 0.977358 2.436844 39 H 6.469658 4.494334 4.497723 2.325243 3.851209 40 H 6.938364 2.570340 2.609920 5.841463 5.229211 41 H 8.360994 5.195092 2.599159 4.755767 5.453664 42 H 5.866361 3.475892 6.139629 4.881687 2.131596 43 H 2.446067 6.819545 11.113698 6.185798 6.699385 44 H 8.005337 6.397226 7.120125 4.610694 3.131567 45 H 4.432916 8.676867 12.666673 7.031643 7.907702 46 H 4.909961 7.485576 10.183964 4.052654 6.152696 47 H 6.775318 10.844862 14.532399 8.508115 9.612534 48 H 7.118628 9.940282 12.447219 6.291063 8.248534 6 7 8 9 10 6 N 0.000000 7 N 5.089782 0.000000 8 N 6.962324 2.254271 0.000000 9 N 7.613657 10.720160 12.707155 0.000000 10 C 3.236122 2.974500 4.501569 10.399955 0.000000 11 C 2.497268 4.452081 5.944638 10.054085 1.562109 12 C 3.588709 2.428991 3.609081 10.455359 1.547260 13 C 4.676356 3.424754 4.416829 11.842306 1.535094 14 C 3.025947 5.383635 7.030080 10.099336 2.553951 15 C 1.299056 4.887192 6.495512 8.873634 2.558865 16 C 5.525427 4.317841 4.703350 12.940538 2.577666 17 C 5.504854 3.703321 4.731736 12.237694 2.548778 18 C 1.377625 5.989786 7.754710 6.865811 4.444792 19 C 6.855861 5.240327 5.256021 14.237173 3.867889 20 C 6.839913 4.732893 5.278782 13.590723 3.844864 21 C 6.058821 2.198945 1.324499 12.298880 3.606747 22 C 2.315191 6.470866 7.940541 7.774516 4.816364 23 C 7.399913 5.388166 5.502548 14.509897 4.332982 24 C 2.454884 6.711321 8.606268 5.395748 5.557906 25 C 6.398743 1.323689 1.353553 11.755400 4.127486 26 C 3.746161 7.843359 9.620028 4.833161 6.829801 27 C 2.830906 6.581820 8.659897 4.833696 5.643419 28 C 4.880749 8.714216 10.557459 3.511203 7.934428 29 C 4.216565 7.593215 9.686763 3.511404 6.934863 30 C 5.074063 8.606751 10.592843 2.591969 7.985366 31 C 6.468613 9.743001 11.734467 1.163411 9.304357 32 H 3.329293 4.966595 6.102442 10.940508 2.143367 33 H 2.969624 2.734579 4.159821 9.483107 2.160987 34 H 4.073824 3.303558 3.919815 11.139379 2.194416 35 H 2.799430 5.293518 7.178720 9.319618 2.834081 36 H 4.064416 5.510558 6.986970 11.066613 2.768379 37 H 3.256798 6.387292 7.988639 10.133986 3.502404 38 H 3.793491 1.917585 4.052118 9.746510 1.934177 39 H 5.279789 3.545459 4.959673 11.539053 2.710647 40 H 7.586657 6.078349 5.814867 15.074848 4.730523 41 H 7.581827 5.306063 5.861897 14.000979 4.714302 42 H 6.412386 3.228129 2.153226 12.904798 4.016948 43 H 3.359316 7.332632 8.684116 7.746324 5.836280 44 H 7.099983 2.103223 2.150471 11.915490 4.961060 45 H 4.111233 8.212534 9.824429 5.633537 7.107010 46 H 2.449647 5.895801 8.055665 5.652301 4.884122 47 H 5.847289 9.635858 11.396588 3.494430 8.904194 48 H 4.844802 7.772658 9.929967 3.495001 7.274365 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527007 2.530084 0.000000 14 C 1.531156 3.906226 3.070548 0.000000 15 C 1.505915 2.910927 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814828 4.491108 17 C 3.574820 3.638271 1.397084 3.634969 4.922862 18 C 3.676253 4.457511 5.915108 4.280826 2.221027 19 C 4.438874 4.407601 2.451923 4.834514 5.829653 20 C 4.749215 4.804647 2.442783 4.687741 6.175915 21 C 4.910039 2.533987 3.634460 6.129081 5.439313 22 C 3.914219 4.585998 6.197344 4.757947 2.438770 23 C 5.074129 5.089100 2.797995 5.178455 6.532462 24 C 4.942932 5.584302 7.054914 5.333692 3.585189 25 C 5.644457 3.479006 4.239412 6.575182 6.147392 26 C 6.174396 6.688632 8.337752 6.626542 4.732203 27 C 5.224118 5.879875 7.088068 5.358357 4.123978 28 C 7.366482 7.826649 9.445931 7.698513 5.979960 29 C 6.587029 7.145102 8.358321 6.633177 5.509674 30 C 7.549177 8.031819 9.460661 7.706541 6.310352 31 C 8.923596 9.356385 10.761275 9.011698 7.720727 32 H 1.094141 2.814850 2.634804 2.149553 2.107356 33 H 2.795896 1.092971 3.466941 4.150206 2.577938 34 H 2.768171 1.089816 2.828858 4.236815 3.133917 35 H 2.167550 4.191158 3.542738 1.090972 2.748349 36 H 2.172170 4.239804 2.696158 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718951 38 H 3.222966 2.410524 2.732880 3.787456 3.751564 39 H 3.767042 3.870678 2.131130 3.654326 4.951819 40 H 5.147833 5.092879 3.427757 5.607721 6.468716 41 H 5.633870 5.711212 3.427796 5.397228 7.034107 42 H 5.103301 2.873507 3.943808 6.408255 5.626390 43 H 4.947948 5.465519 7.199438 5.796886 3.498536 44 H 6.490812 4.462057 5.036966 7.289594 6.982591 45 H 6.362582 6.833655 8.594203 6.948822 4.863916 46 H 4.571324 5.317979 6.258493 4.576854 3.717023 47 H 8.305936 8.710397 10.422274 8.681986 6.876317 48 H 7.049437 7.600357 8.618019 6.949363 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648158 6.826298 0.000000 19 C 1.385344 2.783685 8.007253 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782365 4.309038 6.828288 4.544215 4.997707 22 C 6.662792 7.301167 1.373794 8.015704 8.567353 23 C 2.368734 2.386258 8.655558 1.387120 1.386285 24 C 7.925631 7.810052 1.470282 9.276384 9.178206 25 C 4.912534 4.341970 7.251146 5.585457 5.076434 26 C 9.126999 9.158034 2.511219 10.493985 10.524764 27 C 8.142683 7.608433 2.482822 9.441254 8.976471 28 C 10.326771 10.156547 3.780605 11.685644 11.535621 29 C 9.464211 8.777878 3.762844 10.745991 10.135742 30 C 10.483991 9.992004 4.273870 11.806150 11.364955 31 C 11.830760 11.211234 5.702409 13.138387 12.574329 32 H 2.737855 3.859113 4.307596 3.969872 4.826648 33 H 4.140044 4.492532 3.632657 5.471896 5.749117 34 H 2.893292 4.121991 4.799251 4.169380 5.116496 35 H 4.550598 3.846172 4.098474 5.568708 4.994151 36 H 3.347437 3.009946 5.347784 4.129438 3.849078 37 H 4.527758 4.636981 4.296849 5.489768 5.580047 38 H 4.022891 2.899623 4.939125 5.077611 4.220349 39 H 3.352806 1.084095 6.620284 3.867723 2.148173 40 H 2.152978 3.867071 8.657561 1.083442 3.411898 41 H 3.843479 2.165798 8.929874 3.401673 1.084156 42 H 3.715675 4.803218 7.103223 4.406082 5.371576 43 H 7.581589 8.340983 2.220599 8.923557 9.593703 44 H 5.798801 4.892122 7.953631 6.368395 5.533182 45 H 9.239608 9.540139 2.745860 10.611012 10.882759 46 H 7.393703 6.663163 2.671016 8.644913 8.016477 47 H 11.250678 11.179914 4.655730 12.619312 12.558664 48 H 9.812849 8.870184 4.630148 11.038694 10.193158 21 22 23 24 25 21 C 0.000000 22 C 6.876654 0.000000 23 C 5.078180 8.854900 0.000000 24 C 7.824624 2.538564 9.812300 0.000000 25 C 2.091044 7.662735 5.632865 7.947995 0.000000 26 C 8.829374 3.025448 11.106018 1.403795 9.023724 27 C 8.036950 3.778161 9.784894 1.403225 7.812304 28 C 9.876205 4.409442 12.213776 2.425971 9.857512 29 C 9.171755 4.960038 11.020409 2.426864 8.756827 30 C 10.036737 5.219097 12.180713 2.803780 9.740327 31 C 11.265947 6.624002 13.452543 4.232337 10.820587 32 H 4.950254 4.211221 4.844614 5.688423 6.038151 33 H 3.198083 3.824756 6.131997 4.665113 3.871316 34 H 2.646750 4.615211 5.107986 6.066507 4.137748 35 H 6.410844 4.871570 5.727236 4.901591 6.527970 36 H 6.153626 5.781596 4.315866 6.398560 6.582421 37 H 7.009735 4.634226 5.932765 5.355322 7.593268 38 H 3.677088 5.671026 5.124261 5.635904 3.138828 39 H 4.687611 7.285934 3.372894 7.435121 4.276384 40 H 5.058646 8.515414 2.162745 9.990330 6.336678 41 H 5.779236 9.439996 2.145544 9.850806 5.539161 42 H 1.081145 6.945187 5.176058 8.214245 3.150664 43 H 7.614908 1.080595 9.826308 2.948789 8.471254 44 H 3.136799 8.480326 6.223306 8.509507 1.081494 45 H 8.945778 2.727639 11.342261 2.165853 9.366077 46 H 7.472906 4.044678 8.889766 2.147375 7.148154 47 H 10.705001 5.068019 13.198548 3.408812 10.744991 48 H 9.528155 5.902219 11.180901 3.410001 8.893860 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141343 8.078519 7.520929 8.394568 33 H 5.708456 5.023830 6.822092 6.258414 7.064903 34 H 7.066130 6.560790 8.294004 7.866657 8.653679 35 H 6.255868 4.668960 7.193451 5.858909 7.028318 36 H 7.707186 6.350269 8.764369 7.592815 8.719442 37 H 6.542128 5.514537 7.633470 6.769505 7.737421 38 H 6.934634 5.331883 7.797822 6.407274 7.572459 39 H 8.812570 7.055145 9.703358 8.132270 9.405404 40 H 11.149431 10.262837 12.389808 11.595017 12.599717 41 H 11.223664 9.517519 12.161541 10.599235 11.882328 42 H 9.151796 8.584042 10.278375 9.774535 10.567646 43 H 2.916965 4.325222 4.253996 5.325393 5.300530 44 H 9.582602 8.226191 10.304298 9.050341 10.063808 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872975 2.146667 3.397595 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794766 0.000000 33 H 8.384857 3.251645 0.000000 34 H 10.017006 2.606215 1.778850 0.000000 35 H 8.269218 3.059450 4.266828 4.749619 0.000000 36 H 9.998122 2.496745 4.716835 4.526852 1.776020 37 H 9.044952 2.473781 4.854943 4.877592 1.774119 38 H 8.742539 4.034329 2.601247 3.460970 3.493050 39 H 10.556000 4.319705 4.530220 4.581097 3.546423 40 H 13.958629 4.494197 6.149633 4.650788 6.437647 41 H 13.028855 5.806665 6.602040 6.115928 5.556283 42 H 11.842651 4.914947 3.580115 2.546624 6.846557 43 H 6.634818 5.143027 4.667058 5.398032 5.927134 44 H 11.047584 6.969085 4.766395 5.189973 7.122488 45 H 4.580813 6.844864 5.865836 7.050654 6.737496 46 H 4.596481 5.573975 4.588297 6.089855 3.781703 47 H 2.676233 8.956401 7.684958 9.113124 8.222556 48 H 2.676185 8.049022 6.780466 8.413883 6.059021 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990479 4.822313 0.000000 39 H 3.172072 4.712612 2.411789 0.000000 40 H 4.930466 6.132236 6.056360 4.951074 0.000000 41 H 4.521867 6.288924 4.768182 2.498500 4.300607 42 H 6.420128 7.187038 4.508409 5.357718 4.702279 43 H 6.815464 5.592507 6.667476 8.347227 9.355089 44 H 7.266487 8.339003 3.662843 4.660627 7.154877 45 H 8.032706 6.783868 7.431859 9.306686 11.177763 46 H 5.499907 4.866830 4.470477 6.054684 9.518195 47 H 9.758757 8.563470 8.810092 10.753453 13.285551 48 H 7.825605 7.159717 6.524829 8.119476 11.945124 41 42 43 44 45 41 H 0.000000 42 H 6.242870 0.000000 43 H 10.485522 7.610378 0.000000 44 H 5.806681 4.167879 9.291114 0.000000 45 H 11.654230 9.146094 2.249346 10.006637 0.000000 46 H 8.509553 8.080337 4.798978 7.538903 4.298494 47 H 13.206988 11.060145 4.700281 11.197259 2.451451 48 H 10.551845 10.217427 6.348167 9.072808 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478871 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741430 0.0622861 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2515847640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 995. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2414 906. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3095 1660. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000411 -0.000003111 -0.000002142 2 9 0.000000289 -0.000002279 -0.000000901 3 9 -0.000000147 0.000001429 -0.000000211 4 8 -0.000000165 0.000001481 0.000000561 5 7 0.000000471 -0.000001103 0.000002495 6 7 0.000000228 -0.000000180 -0.000001386 7 7 -0.000000464 0.000000355 0.000004008 8 7 -0.000000151 -0.000000687 0.000004924 9 7 -0.000000248 0.000002440 -0.000000016 10 6 0.000000039 0.000000107 0.000000103 11 6 0.000000082 -0.000000349 -0.000001664 12 6 0.000000015 -0.000001217 0.000001377 13 6 -0.000000018 0.000000437 -0.000000084 14 6 -0.000000018 0.000001051 -0.000002864 15 6 0.000000155 -0.000001149 -0.000001528 16 6 0.000000099 -0.000000857 -0.000000096 17 6 -0.000000312 0.000001992 0.000000228 18 6 0.000000110 -0.000001203 -0.000001434 19 6 0.000000103 -0.000000466 -0.000000463 20 6 -0.000000316 0.000002342 0.000000292 21 6 0.000000111 -0.000002009 0.000003927 22 6 0.000000455 -0.000002839 -0.000001915 23 6 -0.000000126 0.000001164 -0.000000329 24 6 0.000000106 -0.000000465 -0.000001083 25 6 -0.000000120 0.000000064 0.000005258 26 6 0.000000242 -0.000001373 -0.000001288 27 6 -0.000000148 0.000001219 -0.000000750 28 6 0.000000106 -0.000000681 -0.000000914 29 6 -0.000000243 0.000001999 -0.000000487 30 6 -0.000000090 0.000001032 -0.000000498 31 6 -0.000000239 0.000001778 -0.000000247 32 1 0.000000204 -0.000001331 -0.000002137 33 1 0.000000105 -0.000001521 0.000001429 34 1 0.000000255 -0.000002535 0.000000914 35 1 -0.000000139 0.000002090 -0.000002460 36 1 -0.000000098 0.000001584 -0.000002914 37 1 0.000000058 0.000000732 -0.000004089 38 1 -0.000000254 0.000001529 0.000001804 39 1 -0.000000367 0.000002931 0.000000654 40 1 0.000000179 -0.000001439 -0.000000824 41 1 -0.000000430 0.000003574 0.000000544 42 1 0.000000152 -0.000003078 0.000003619 43 1 0.000000509 -0.000003823 -0.000002030 44 1 -0.000000376 0.000001167 0.000006105 45 1 0.000000378 -0.000002675 -0.000001625 46 1 -0.000000205 0.000001955 -0.000000643 47 1 0.000000198 -0.000001370 -0.000001084 48 1 -0.000000385 0.000003288 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006105 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000066 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 94 DE= -4.55D-13 DEPred=-6.92D-12 R= 6.57D-02 Trust test= 6.57D-02 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00059 0.00204 0.00324 0.00365 0.00501 Eigenvalues --- 0.00523 0.00985 0.01247 0.01372 0.01484 Eigenvalues --- 0.01754 0.01812 0.01836 0.01955 0.02061 Eigenvalues --- 0.02108 0.02129 0.02151 0.02164 0.02169 Eigenvalues --- 0.02181 0.02191 0.02197 0.02224 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02290 0.02322 Eigenvalues --- 0.02455 0.02504 0.02919 0.03779 0.04031 Eigenvalues --- 0.04757 0.04900 0.05177 0.05540 0.05593 Eigenvalues --- 0.05663 0.05833 0.06000 0.06229 0.06681 Eigenvalues --- 0.06837 0.07962 0.08897 0.09277 0.12379 Eigenvalues --- 0.13459 0.14692 0.14969 0.15884 0.15910 Eigenvalues --- 0.15974 0.15999 0.16006 0.16007 0.16010 Eigenvalues --- 0.16059 0.16116 0.16253 0.16411 0.17181 Eigenvalues --- 0.17815 0.18401 0.19679 0.20648 0.21708 Eigenvalues --- 0.22410 0.22528 0.22922 0.23441 0.23896 Eigenvalues --- 0.23972 0.24250 0.24591 0.24743 0.24971 Eigenvalues --- 0.25086 0.25787 0.25946 0.26258 0.27091 Eigenvalues --- 0.27564 0.28717 0.29315 0.30345 0.31680 Eigenvalues --- 0.32139 0.32870 0.33661 0.34360 0.34433 Eigenvalues --- 0.34508 0.34548 0.34619 0.34827 0.35185 Eigenvalues --- 0.35387 0.35396 0.35456 0.35481 0.35525 Eigenvalues --- 0.35601 0.35624 0.35882 0.35995 0.36377 Eigenvalues --- 0.38277 0.40760 0.41190 0.41755 0.42190 Eigenvalues --- 0.42838 0.43276 0.44636 0.45336 0.45555 Eigenvalues --- 0.46334 0.47025 0.47091 0.47536 0.47619 Eigenvalues --- 0.47702 0.48477 0.49873 0.51482 0.51971 Eigenvalues --- 0.53263 0.54583 0.55425 0.56585 0.61044 Eigenvalues --- 0.62517 0.65402 1.25359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-7.29774279D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14695 0.85305 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 -0.00000 0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 -0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 -0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 -0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 -0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 -0.00000 0.00000 2.84577 R21 2.06763 0.00000 -0.00000 0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 -0.00000 0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 -0.00000 0.00000 -0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 -0.00000 0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 0.00000 -0.00000 1.86957 A3 2.09797 0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 -0.00000 0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 -0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 -0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 0.00000 1.97257 A17 1.85446 0.00000 -0.00000 -0.00000 -0.00000 1.85446 A18 1.92019 -0.00000 -0.00000 0.00000 -0.00000 1.92018 A19 1.89867 0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 0.00000 -0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 -0.00000 1.89620 A25 1.94532 0.00000 -0.00000 0.00000 -0.00000 1.94532 A26 1.90526 -0.00000 0.00000 -0.00000 0.00000 1.90526 A27 2.14809 -0.00000 -0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 -0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 -0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 0.00000 0.00000 -0.00000 0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 -0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 0.00000 -0.00000 2.12410 A51 2.06645 0.00000 -0.00000 0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 -0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 -0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 -0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 -0.00000 0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 -0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 -0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 -0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 0.00000 -0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 0.00000 -0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 -0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 0.00000 -0.00374 D4 3.14047 0.00000 -0.00001 -0.00000 -0.00001 3.14047 D5 -2.80481 -0.00000 -0.00000 0.00000 -0.00000 -2.80481 D6 -0.72555 0.00000 -0.00000 0.00000 -0.00000 -0.72555 D7 1.39687 0.00000 -0.00000 0.00000 0.00000 1.39688 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 -0.00000 0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 0.00000 1.10597 D12 -3.11946 0.00000 0.00000 -0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 -0.00000 0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 -0.00000 0.00000 -0.01047 D16 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 0.00000 -3.13848 D18 -3.11543 0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13712 0.00000 0.00000 -0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 -0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00001 -0.00000 0.00000 -0.92454 D31 1.24659 0.00000 0.00001 -0.00000 0.00000 1.24660 D32 -2.98885 0.00000 0.00001 -0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00001 -0.00000 0.00000 -2.99464 D34 -0.82351 0.00000 0.00001 -0.00000 0.00000 -0.82350 D35 1.22423 0.00000 0.00001 -0.00000 0.00000 1.22424 D36 1.17166 0.00000 0.00001 -0.00000 0.00000 1.17167 D37 -2.94039 -0.00000 0.00001 -0.00000 0.00000 -2.94038 D38 -0.89265 0.00000 0.00001 -0.00000 0.00000 -0.89264 D39 1.15748 -0.00000 -0.00000 0.00000 -0.00000 1.15747 D40 -0.92715 0.00000 -0.00000 0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 0.00000 -0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 -0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 -0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 -0.00000 0.00000 1.12353 D51 -2.01310 0.00000 0.00000 -0.00000 0.00000 -2.01309 D52 -0.98933 -0.00000 0.00000 -0.00000 0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 0.00000 2.15723 D54 1.12785 0.00000 0.00000 -0.00000 0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 0.00000 -0.97541 D56 -3.06325 0.00000 0.00000 -0.00000 0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 -0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 -0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 -0.00000 0.00000 -1.02574 D63 1.92717 0.00000 0.00002 -0.00000 0.00002 1.92719 D64 -1.24576 0.00000 0.00002 -0.00001 0.00002 -1.24575 D65 -2.17268 0.00000 0.00002 -0.00000 0.00002 -2.17266 D66 0.93758 0.00000 0.00002 -0.00001 0.00002 0.93759 D67 -0.11053 0.00000 0.00002 -0.00000 0.00002 -0.11052 D68 2.99972 0.00000 0.00002 -0.00001 0.00002 2.99974 D69 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 0.00000 0.00000 -0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 -0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D86 3.13867 0.00000 0.00001 0.00000 0.00001 3.13867 D87 -3.14053 -0.00000 -0.00001 0.00000 -0.00001 -3.14054 D88 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12055 0.00000 0.00006 0.00000 0.00006 -3.12049 D90 0.02136 0.00000 0.00006 0.00000 0.00006 0.02142 D91 0.01992 0.00000 0.00006 0.00000 0.00006 0.01998 D92 -3.12136 0.00000 0.00006 0.00000 0.00007 -3.12129 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14101 D102 0.00198 0.00000 0.00001 0.00000 0.00001 0.00199 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00001 0.00000 0.00001 -3.13992 D105 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 -0.00000 0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13989 0.00000 -0.00001 -0.00000 -0.00001 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.963048D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713785 2.562432 2 9 0 -3.569249 -1.143955 1.731353 3 9 0 -7.010171 -1.112396 -1.438998 4 8 0 -0.873666 0.291264 -1.258017 5 7 0 -2.131465 2.040657 0.731686 6 7 0 1.550471 -1.017446 0.229476 7 7 0 -1.824191 2.743503 -0.380971 8 7 0 -3.485734 3.761327 0.752629 9 7 0 8.661929 0.927562 -1.671011 10 6 0 -1.561456 -0.209440 -0.138600 11 6 0 -0.886586 -1.561873 0.255941 12 6 0 -1.438700 0.801553 1.026233 13 6 0 -3.038260 -0.457416 -0.476342 14 6 0 -0.805193 -2.513047 -0.941173 15 6 0 0.478582 -1.382895 0.865911 16 6 0 -3.968997 -0.908060 0.461432 17 6 0 -3.519364 -0.241673 -1.770111 18 6 0 2.652344 -0.968157 1.054882 19 6 0 -5.304112 -1.135608 0.170111 20 6 0 -4.850929 -0.455918 -2.113846 21 6 0 -3.122959 2.659235 1.391444 22 6 0 2.404350 -1.315413 2.360723 23 6 0 -5.722298 -0.899865 -1.131292 24 6 0 3.949164 -0.565486 0.491106 25 6 0 -2.666638 3.762963 -0.324954 26 6 0 5.113463 -0.519719 1.274019 27 6 0 4.034978 -0.215388 -0.865031 28 6 0 6.325597 -0.137009 0.724147 29 6 0 5.242160 0.168939 -1.426823 30 6 0 6.397470 0.210539 -0.633511 31 6 0 7.645513 0.605716 -1.205351 32 1 0 -1.526744 -2.011916 1.020664 33 1 0 -0.380795 1.026754 1.183416 34 1 0 -1.859963 0.400836 1.948004 35 1 0 -0.152250 -2.099668 -1.711240 36 1 0 -1.796759 -2.677400 -1.370562 37 1 0 -0.403618 -3.479059 -0.624228 38 1 0 -1.072801 1.246455 -1.314452 39 1 0 -2.815688 0.097131 -2.521985 40 1 0 -5.988984 -1.484013 0.933924 41 1 0 -5.210748 -0.284940 -3.122157 42 1 0 -3.536291 2.282161 2.316564 43 1 0 3.087458 -1.360517 3.196794 44 1 0 -2.681029 4.529532 -1.087707 45 1 0 5.079885 -0.786000 2.325162 46 1 0 3.137062 -0.249098 -1.471445 47 1 0 7.218681 -0.105799 1.339012 48 1 0 5.296482 0.437647 -2.476480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753221 4.678896 0.000000 4 O 4.610605 4.273448 6.297596 0.000000 5 N 5.075409 3.634325 6.201241 2.932806 0.000000 6 N 2.562361 5.336963 8.722237 3.130782 4.812573 7 N 5.930089 4.755993 6.548418 2.772397 1.351449 8 N 7.155948 5.002666 6.401411 4.786119 2.189792 9 N 9.352613 12.863475 15.806012 9.565721 11.113473 10 C 3.861224 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392980 3.841130 12 C 3.672115 2.970090 6.386068 2.407791 1.449849 13 C 5.017567 2.372172 4.139056 2.420126 2.919243 14 C 3.916351 4.081277 6.380550 2.822984 5.029282 15 C 1.749924 4.146206 7.840102 3.023649 4.307096 16 C 5.229516 1.352089 3.591953 3.738444 3.484896 17 C 6.259356 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260730 9.980203 4.400953 5.660587 19 C 6.536792 2.333944 2.345295 4.868713 4.524347 20 C 7.405310 4.111162 2.355570 4.136345 4.661054 21 C 5.958780 3.844343 6.111222 4.205503 1.342007 22 C 1.711966 6.009109 10.154423 5.140241 5.872868 23 C 7.497865 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641949 11.141429 5.201263 6.619963 25 C 7.072227 5.396383 6.623934 4.017219 2.090271 26 C 4.702262 8.717128 12.437614 6.550924 7.703157 27 C 4.977247 8.088740 11.096368 4.950345 6.757533 28 C 6.077374 9.996819 13.545232 7.479424 8.732937 29 C 6.294724 9.451915 12.319156 6.119378 7.907770 30 C 6.767011 10.332605 13.496808 7.298352 8.829259 31 C 8.191564 11.724184 14.757899 8.525143 10.069780 32 H 2.767125 2.330292 6.076763 3.305078 4.107621 33 H 3.270268 3.895954 7.443229 2.597011 2.072897 34 H 3.416084 2.314082 6.347149 3.356093 2.059650 35 H 4.385225 4.943755 6.933967 2.538190 5.198795 36 H 4.784490 3.887808 5.443674 3.110905 5.176054 37 H 3.821730 4.585051 7.064806 3.852008 5.940642 38 H 5.207864 4.606869 6.389996 0.977358 2.436843 39 H 6.469664 4.494334 4.497723 2.325243 3.851212 40 H 6.938363 2.570340 2.609920 5.841463 5.229212 41 H 8.360996 5.195092 2.599159 4.755767 5.453668 42 H 5.866380 3.475893 6.139634 4.881688 2.131596 43 H 2.446067 6.819543 11.113697 6.185808 6.699395 44 H 8.005358 6.397226 7.120129 4.610693 3.131567 45 H 4.432918 8.676881 12.666685 7.031674 7.907764 46 H 4.909958 7.485539 10.183943 4.052589 6.152572 47 H 6.775320 10.844867 14.532406 8.508131 9.612562 48 H 7.118627 9.940247 12.447197 6.291010 8.248416 6 7 8 9 10 6 N 0.000000 7 N 5.089767 0.000000 8 N 6.962307 2.254271 0.000000 9 N 7.613656 10.720101 12.707084 0.000000 10 C 3.236115 2.974499 4.501569 10.399936 0.000000 11 C 2.497268 4.452080 5.944638 10.054083 1.562109 12 C 3.588693 2.428991 3.609082 10.455320 1.547260 13 C 4.676352 3.424755 4.416831 11.842290 1.535094 14 C 3.025953 5.383633 7.030081 10.099349 2.553951 15 C 1.299056 4.887192 6.495511 8.873633 2.558866 16 C 5.525422 4.317841 4.703352 12.940523 2.577666 17 C 5.504852 3.703323 4.731740 12.237681 2.548779 18 C 1.377625 5.989780 7.754700 6.865810 4.444790 19 C 6.855858 5.240328 5.256024 14.237159 3.867889 20 C 6.839912 4.732895 5.278787 13.590713 3.844864 21 C 6.058804 2.198944 1.324499 12.298818 3.606748 22 C 2.315191 6.470877 7.940551 7.774517 4.816369 23 C 7.399911 5.388168 5.502553 14.509886 4.332982 24 C 2.454883 6.711301 8.606243 5.395748 5.557898 25 C 6.398727 1.323689 1.353553 11.755331 4.127486 26 C 3.746160 7.843383 9.620051 4.833161 6.829810 27 C 2.830905 6.581733 8.659803 4.833696 5.643386 28 C 4.880748 8.714223 10.557464 3.511202 7.934430 29 C 4.216564 7.593122 9.686661 3.511404 6.934831 30 C 5.074061 8.606706 10.592790 2.591969 7.985350 31 C 6.468611 9.742948 11.734404 1.163411 9.304339 32 H 3.329294 4.966595 6.102444 10.940508 2.143366 33 H 2.969604 2.734580 4.159821 9.483062 2.160987 34 H 4.073809 3.303558 3.919815 11.139342 2.194416 35 H 2.799435 5.293515 7.178720 9.319630 2.834081 36 H 4.064420 5.510556 6.986972 11.066625 2.768379 37 H 3.256810 6.387290 7.988639 10.134013 3.502403 38 H 3.793484 1.917584 4.052117 9.746477 1.934177 39 H 5.279788 3.545461 4.959677 11.539041 2.710647 40 H 7.586653 6.078350 5.814870 15.074834 4.730523 41 H 7.581826 5.306066 5.861903 14.000971 4.714302 42 H 6.412370 3.228129 2.153226 12.904738 4.016949 43 H 3.359316 7.332645 8.684128 7.746326 5.836286 44 H 7.099967 2.103223 2.150471 11.915416 4.961059 45 H 4.111233 8.212601 9.824504 5.633537 7.107036 46 H 2.449646 5.895662 8.055522 5.652301 4.884068 47 H 5.847288 9.635891 11.396623 3.494429 8.904206 48 H 4.844801 7.772523 9.929819 3.495001 7.274319 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070550 0.000000 15 C 1.505916 2.910926 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814832 4.491106 17 C 3.574819 3.638273 1.397084 3.634970 4.922862 18 C 3.676253 4.457503 5.915106 4.280828 2.221027 19 C 4.438874 4.407601 2.451923 4.834518 5.829652 20 C 4.749214 4.804648 2.442783 4.687742 6.175915 21 C 4.910039 2.533988 3.634462 6.129083 5.439311 22 C 3.914219 4.586005 6.197346 4.757942 2.438770 23 C 5.074128 5.089101 2.797995 5.178458 6.532461 24 C 4.942932 5.584285 7.054909 5.333698 3.585189 25 C 5.644457 3.479006 4.239413 6.575181 6.147392 26 C 6.174396 6.688647 8.337760 6.626532 4.732203 27 C 5.224117 5.879813 7.088043 5.358385 4.123977 28 C 7.366481 7.826651 9.445934 7.698507 5.979959 29 C 6.587028 7.145038 8.358295 6.633203 5.509673 30 C 7.549175 8.031787 9.460649 7.706551 6.310351 31 C 8.923595 9.356348 10.761260 9.011710 7.720726 32 H 1.094141 2.814852 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577936 34 H 2.768170 1.089816 2.828858 4.236815 3.133914 35 H 2.167550 4.191156 3.542742 1.090972 2.748348 36 H 2.172171 4.239805 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787454 3.751567 39 H 3.767041 3.870679 2.131130 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607726 6.468714 41 H 5.633869 5.711213 3.427796 5.397228 7.034108 42 H 5.103303 2.873507 3.943810 6.408258 5.626388 43 H 4.947948 5.465527 7.199441 5.796881 3.498536 44 H 6.490811 4.462057 5.036967 7.289593 6.982590 45 H 6.362581 6.833703 8.594224 6.948797 4.863917 46 H 4.571322 5.317881 6.258453 4.576902 3.717021 47 H 8.305935 8.710417 10.422283 8.681972 6.876317 48 H 7.049435 7.600270 8.617982 6.949403 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648154 6.826298 0.000000 19 C 1.385344 2.783685 8.007250 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782367 4.309042 6.828278 4.544218 4.997712 22 C 6.662792 7.301171 1.373794 8.015703 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925624 7.810050 1.470282 9.276378 9.178204 25 C 4.912535 4.341973 7.251139 5.585459 5.076438 26 C 9.127003 9.158042 2.511219 10.493988 10.524771 27 C 8.142660 7.608413 2.482822 9.441235 8.976455 28 C 10.326771 10.156552 3.780605 11.685644 11.535625 29 C 9.464188 8.777856 3.762843 10.745971 10.135724 30 C 10.483978 9.991995 4.273869 11.806140 11.364948 31 C 11.830745 11.211223 5.702409 13.138375 12.574319 32 H 2.737853 3.859109 4.307596 3.969869 4.826644 33 H 4.140044 4.492533 3.632647 5.471896 5.749118 34 H 2.893291 4.121991 4.799242 4.169379 5.116496 35 H 4.550603 3.846175 4.098475 5.568714 4.994156 36 H 3.347444 3.009945 5.347786 4.129445 3.849078 37 H 4.527761 4.636980 4.296853 5.489770 5.580046 38 H 4.022891 2.899624 4.939125 5.077611 4.220350 39 H 3.352806 1.084095 6.620286 3.867722 2.148173 40 H 2.152978 3.867071 8.657557 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715678 4.803222 7.103212 4.406086 5.371581 43 H 7.581588 8.340987 2.220599 8.923555 9.593705 44 H 5.798802 4.892125 7.953625 6.368397 5.533186 45 H 9.239624 9.540159 2.745860 10.611026 10.882776 46 H 7.393668 6.663128 2.671015 8.644884 8.016450 47 H 11.250685 11.179925 4.655730 12.619318 12.558674 48 H 9.812816 8.870151 4.630147 11.038667 10.193131 21 22 23 24 25 21 C 0.000000 22 C 6.876662 0.000000 23 C 5.078184 8.854900 0.000000 24 C 7.824600 2.538564 9.812297 0.000000 25 C 2.091044 7.662746 5.632868 7.947972 0.000000 26 C 8.829393 3.025450 11.106023 1.403794 9.023749 27 C 8.036865 3.778160 9.784878 1.403225 7.812209 28 C 9.876208 4.409444 12.213778 2.425971 9.857519 29 C 9.171665 4.960037 11.020391 2.426864 8.756724 30 C 10.036689 5.219097 12.180705 2.803780 9.740276 31 C 11.265891 6.624003 13.452533 4.232337 10.820525 32 H 4.950256 4.211220 4.844610 5.688424 6.038151 33 H 3.198083 3.824766 6.131997 4.665091 3.871317 34 H 2.646750 4.615215 5.107986 6.066489 4.137748 35 H 6.410844 4.871565 5.727242 4.901596 6.527968 36 H 6.153630 5.781593 4.315870 6.398564 6.582420 37 H 7.009737 4.634219 5.932766 5.355333 7.593267 38 H 3.677088 5.671037 5.124261 5.635895 3.138827 39 H 4.687614 7.285939 3.372894 7.435119 4.276387 40 H 5.058649 8.515411 2.162745 9.990324 6.336679 41 H 5.779241 9.439998 2.145544 9.850806 5.539166 42 H 1.081145 6.945193 5.176063 8.214221 3.150664 43 H 7.614918 1.080595 9.826308 2.948789 8.471267 44 H 3.136799 8.480338 6.223309 8.509485 1.081494 45 H 8.945844 2.727642 11.342275 2.165852 9.366152 46 H 7.472778 4.044676 8.889740 2.147374 7.148007 47 H 10.705031 5.068022 13.198556 3.408812 10.745028 48 H 9.528026 5.902218 11.180876 3.410001 8.893710 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520930 8.394568 33 H 5.708473 5.023754 6.822094 6.258340 7.064864 34 H 7.066141 6.560734 8.294004 7.866600 8.653648 35 H 6.255857 4.668989 7.193444 5.858936 7.028328 36 H 7.707176 6.350293 8.764363 7.592838 8.719451 37 H 6.542111 5.514587 7.633462 6.769554 7.737443 38 H 6.934654 5.331826 7.797831 6.407215 7.572434 39 H 8.812581 7.055125 9.703365 8.132248 9.405396 40 H 11.149433 10.262819 12.389807 11.594998 12.599706 41 H 11.223673 9.517505 12.161546 10.599220 11.882323 42 H 9.151812 8.583962 10.278376 9.774449 10.567600 43 H 2.916968 4.325221 4.253998 5.325393 5.300531 44 H 9.582630 8.226093 10.304307 9.050232 10.063754 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384814 3.251647 0.000000 34 H 10.016971 2.606217 1.778850 0.000000 35 H 8.269229 3.059450 4.266824 4.749618 0.000000 36 H 9.998133 2.496746 4.716833 4.526854 1.776020 37 H 9.044977 2.473781 4.854941 4.877592 1.774120 38 H 8.742509 4.034329 2.601248 3.460971 3.493049 39 H 10.555989 4.319701 4.530221 4.581097 3.546425 40 H 13.958617 4.494195 6.149632 4.650788 6.437654 41 H 13.028848 5.806660 6.602041 6.115929 5.556288 42 H 11.842597 4.914950 3.580115 2.546624 6.846558 43 H 6.634819 5.143027 4.667069 5.398038 5.927128 44 H 11.047518 6.969085 4.766396 5.189974 7.122486 45 H 4.580813 6.844862 5.865892 7.050696 6.737470 46 H 4.596482 5.573978 4.588181 6.089771 3.781757 47 H 2.676233 8.956400 7.684981 9.113140 8.222541 48 H 2.676185 8.049024 6.780366 8.413805 6.059063 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990476 4.822312 0.000000 39 H 3.172067 4.712610 2.411791 0.000000 40 H 4.930474 6.132239 6.056360 4.951074 0.000000 41 H 4.521866 6.288923 4.768183 2.498499 4.300606 42 H 6.420133 7.187040 4.508408 5.357722 4.702282 43 H 6.815460 5.592499 6.667489 8.347233 9.355086 44 H 7.266485 8.339001 3.662842 4.660630 7.154878 45 H 8.032684 6.783824 7.431905 9.306709 11.177774 46 H 5.499948 4.866913 4.470378 6.054646 9.518169 47 H 9.758744 8.563448 8.810116 10.753466 13.285555 48 H 7.825640 7.159788 6.524741 8.119441 11.945098 41 42 43 44 45 41 H 0.000000 42 H 6.242875 0.000000 43 H 10.485525 7.610385 0.000000 44 H 5.806686 4.167878 9.291129 0.000000 45 H 11.654247 9.146156 2.249351 10.006715 0.000000 46 H 8.509529 8.080218 4.798976 7.538750 4.298493 47 H 13.206999 11.060171 4.700285 11.197300 2.451451 48 H 10.551821 10.217308 6.348166 9.072646 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741424 0.0622864 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2522330891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2168. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3157 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2168. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3083 356. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000445 -0.000003131 -0.000002117 2 9 0.000000309 -0.000002322 -0.000000722 3 9 -0.000000159 0.000001430 -0.000000228 4 8 -0.000000189 0.000001473 0.000000592 5 7 -0.000000088 -0.000000918 0.000002982 6 7 0.000000135 -0.000000238 -0.000001389 7 7 -0.000000165 0.000000327 0.000003761 8 7 -0.000000168 -0.000001141 0.000005413 9 7 -0.000000300 0.000002402 -0.000000000 10 6 -0.000000040 0.000000073 0.000000119 11 6 0.000000052 -0.000000364 -0.000001703 12 6 0.000000114 -0.000001348 0.000001324 13 6 -0.000000058 0.000000432 -0.000000064 14 6 -0.000000019 0.000001086 -0.000002875 15 6 0.000000187 -0.000001094 -0.000001601 16 6 0.000000059 -0.000000756 -0.000000499 17 6 -0.000000210 0.000001988 0.000000387 18 6 0.000000147 -0.000001196 -0.000001467 19 6 0.000000104 -0.000000474 -0.000000478 20 6 -0.000000308 0.000002354 0.000000267 21 6 0.000000152 -0.000001973 0.000003842 22 6 0.000000416 -0.000002833 -0.000001836 23 6 -0.000000123 0.000001118 -0.000000168 24 6 0.000000127 -0.000000445 -0.000001150 25 6 -0.000000088 0.000000246 0.000004991 26 6 0.000000174 -0.000001360 -0.000001261 27 6 -0.000000119 0.000001213 -0.000000752 28 6 0.000000094 -0.000000643 -0.000000875 29 6 -0.000000273 0.000001935 -0.000000469 30 6 -0.000000139 0.000001036 -0.000000585 31 6 -0.000000121 0.000001823 -0.000000285 32 1 0.000000252 -0.000001347 -0.000002131 33 1 0.000000120 -0.000001497 0.000001435 34 1 0.000000279 -0.000002492 0.000000863 35 1 -0.000000160 0.000002069 -0.000002437 36 1 -0.000000068 0.000001585 -0.000002903 37 1 0.000000058 0.000000731 -0.000004098 38 1 -0.000000246 0.000001544 0.000001800 39 1 -0.000000376 0.000002950 0.000000647 40 1 0.000000199 -0.000001440 -0.000000840 41 1 -0.000000449 0.000003585 0.000000512 42 1 0.000000253 -0.000002989 0.000003377 43 1 0.000000528 -0.000003816 -0.000002003 44 1 -0.000000373 0.000001231 0.000006049 45 1 0.000000380 -0.000002634 -0.000001591 46 1 -0.000000187 0.000001912 -0.000000644 47 1 0.000000213 -0.000001334 -0.000001056 48 1 -0.000000372 0.000003243 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006049 RMS 0.000001642 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 0.000000028 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 95 DE= -3.27D-11 DEPred=-4.96D-11 R= 6.60D-01 Trust test= 6.60D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00036 0.00197 0.00333 0.00385 0.00510 Eigenvalues --- 0.00527 0.00987 0.01257 0.01372 0.01485 Eigenvalues --- 0.01760 0.01817 0.01849 0.01956 0.02061 Eigenvalues --- 0.02108 0.02129 0.02151 0.02164 0.02170 Eigenvalues --- 0.02180 0.02191 0.02197 0.02225 0.02234 Eigenvalues --- 0.02242 0.02261 0.02268 0.02290 0.02325 Eigenvalues --- 0.02455 0.02505 0.02926 0.03784 0.04173 Eigenvalues --- 0.04765 0.04909 0.05192 0.05546 0.05595 Eigenvalues --- 0.05663 0.05834 0.06006 0.06243 0.06688 Eigenvalues --- 0.06838 0.07969 0.08902 0.09280 0.12406 Eigenvalues --- 0.13460 0.14709 0.14970 0.15880 0.15913 Eigenvalues --- 0.15977 0.15999 0.16006 0.16007 0.16010 Eigenvalues --- 0.16060 0.16120 0.16256 0.16406 0.17175 Eigenvalues --- 0.17847 0.18429 0.19699 0.20637 0.21712 Eigenvalues --- 0.22415 0.22530 0.22949 0.23457 0.23893 Eigenvalues --- 0.23975 0.24252 0.24591 0.24758 0.24972 Eigenvalues --- 0.25089 0.25793 0.25951 0.26255 0.27101 Eigenvalues --- 0.27583 0.28722 0.29319 0.30394 0.31678 Eigenvalues --- 0.32131 0.32858 0.33663 0.34367 0.34434 Eigenvalues --- 0.34510 0.34549 0.34630 0.34827 0.35186 Eigenvalues --- 0.35386 0.35396 0.35456 0.35482 0.35525 Eigenvalues --- 0.35602 0.35630 0.35884 0.36000 0.36380 Eigenvalues --- 0.38252 0.40798 0.41212 0.41781 0.42190 Eigenvalues --- 0.42840 0.43282 0.44644 0.45347 0.45563 Eigenvalues --- 0.46335 0.47028 0.47095 0.47537 0.47620 Eigenvalues --- 0.47702 0.48480 0.49891 0.51473 0.51951 Eigenvalues --- 0.53267 0.54591 0.55442 0.56589 0.61056 Eigenvalues --- 0.62513 0.65411 1.25348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.55627233D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65542 0.34458 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 -0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 -0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 0.00000 -0.00000 2.53603 R10 2.45486 0.00000 -0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 -0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 -0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 -0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 -0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 -0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 -0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 0.00000 0.00000 1.92571 A15 1.94263 0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 0.00000 1.94532 A26 1.90526 0.00000 -0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 -0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 -0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 -0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 -0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 -0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 -0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 -0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 -0.00000 0.00000 0.00000 1.92707 A55 2.14405 0.00000 -0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 -0.00000 0.00000 0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 0.00000 -0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 0.00000 -0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 -0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72555 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 -0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 -0.00000 0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 0.00000 0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 -0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 -0.00000 -0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 0.00000 -0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 -0.00000 0.00000 -0.00000 0.03300 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 -0.00000 0.00000 -0.00000 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 -0.00000 0.00000 0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 -0.00000 -0.00000 0.00000 0.00000 -0.92454 D31 1.24660 0.00000 -0.00000 0.00000 0.00000 1.24660 D32 -2.98885 -0.00000 -0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 -0.00000 -0.00000 0.00000 0.00000 -2.99464 D34 -0.82350 0.00000 -0.00000 0.00000 0.00000 -0.82350 D35 1.22424 -0.00000 -0.00000 0.00000 0.00000 1.22424 D36 1.17167 -0.00000 -0.00000 0.00000 0.00000 1.17167 D37 -2.94038 0.00000 -0.00000 0.00000 0.00000 -2.94038 D38 -0.89264 -0.00000 -0.00000 0.00000 0.00000 -0.89264 D39 1.15747 0.00000 0.00000 -0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 -0.00000 0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 -0.00000 0.00000 0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 -0.00000 0.00000 0.00000 -0.98933 D53 2.15723 0.00000 -0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 -0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 -0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 -0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 -0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 0.00000 1.06210 D62 -1.02574 -0.00000 -0.00000 0.00000 0.00000 -1.02574 D63 1.92719 -0.00000 -0.00001 0.00001 -0.00000 1.92719 D64 -1.24575 -0.00000 -0.00001 0.00001 0.00000 -1.24574 D65 -2.17266 -0.00000 -0.00001 0.00001 -0.00000 -2.17266 D66 0.93759 -0.00000 -0.00001 0.00001 0.00000 0.93759 D67 -0.11052 -0.00000 -0.00001 0.00001 -0.00000 -0.11052 D68 2.99974 -0.00000 -0.00001 0.00001 0.00000 2.99974 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 -0.00000 0.00000 0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 -0.00000 0.00000 0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12049 -0.00000 -0.00002 -0.00000 -0.00002 -3.12052 D90 0.02142 -0.00000 -0.00002 -0.00000 -0.00002 0.02139 D91 0.01998 -0.00000 -0.00002 -0.00000 -0.00002 0.01996 D92 -3.12129 -0.00000 -0.00002 -0.00000 -0.00002 -3.12131 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D102 0.00199 -0.00000 -0.00000 0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 0.00000 0.00064 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 -0.00000 0.00000 0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.295760D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713791 2.562427 2 9 0 -3.569248 -1.143958 1.731352 3 9 0 -7.010174 -1.112391 -1.438995 4 8 0 -0.873667 0.291265 -1.258018 5 7 0 -2.131463 2.040656 0.731689 6 7 0 1.550470 -1.017448 0.229473 7 7 0 -1.824191 2.743503 -0.380967 8 7 0 -3.485731 3.761326 0.752638 9 7 0 8.661931 0.927562 -1.671007 10 6 0 -1.561456 -0.209440 -0.138602 11 6 0 -0.886587 -1.561874 0.255936 12 6 0 -1.438698 0.801550 1.026234 13 6 0 -3.038261 -0.457415 -0.476342 14 6 0 -0.805193 -2.513046 -0.941181 15 6 0 0.478582 -1.382899 0.865906 16 6 0 -3.968997 -0.908060 0.461432 17 6 0 -3.519366 -0.241670 -1.770111 18 6 0 2.652344 -0.968159 1.054879 19 6 0 -5.304112 -1.135606 0.170112 20 6 0 -4.850932 -0.455913 -2.113844 21 6 0 -3.122956 2.659233 1.391451 22 6 0 2.404349 -1.315418 2.360719 23 6 0 -5.722300 -0.899861 -1.131290 24 6 0 3.949164 -0.565486 0.491105 25 6 0 -2.666637 3.762963 -0.324946 26 6 0 5.113456 -0.519693 1.274026 27 6 0 4.034984 -0.215413 -0.865038 28 6 0 6.325591 -0.136983 0.724155 29 6 0 5.242167 0.168913 -1.426829 30 6 0 6.397471 0.210539 -0.633509 31 6 0 7.645515 0.605716 -1.205348 32 1 0 -1.526745 -2.011919 1.020658 33 1 0 -0.380793 1.026751 1.183416 34 1 0 -1.859960 0.400832 1.948004 35 1 0 -0.152250 -2.099665 -1.711246 36 1 0 -1.796760 -2.677396 -1.370570 37 1 0 -0.403620 -3.479058 -0.624238 38 1 0 -1.072803 1.246456 -1.314452 39 1 0 -2.815690 0.097135 -2.521985 40 1 0 -5.988984 -1.484012 0.933925 41 1 0 -5.210752 -0.284932 -3.122154 42 1 0 -3.536285 2.282158 2.316571 43 1 0 3.087457 -1.360525 3.196790 44 1 0 -2.681030 4.529534 -1.087698 45 1 0 5.079873 -0.785951 2.325174 46 1 0 3.137073 -0.249142 -1.471458 47 1 0 7.218670 -0.105752 1.339026 48 1 0 5.296494 0.437602 -2.476491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610605 4.273448 6.297596 0.000000 5 N 5.075408 3.634325 6.201241 2.932806 0.000000 6 N 2.562361 5.336962 8.722237 3.130783 4.812572 7 N 5.930089 4.755993 6.548416 2.772397 1.351449 8 N 7.155947 5.002666 6.401411 4.786120 2.189792 9 N 9.352613 12.863475 15.806015 9.565723 11.113473 10 C 3.861224 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392979 3.841130 12 C 3.672114 2.970090 6.386068 2.407791 1.449849 13 C 5.017566 2.372172 4.139056 2.420126 2.919243 14 C 3.916352 4.081278 6.380551 2.822984 5.029282 15 C 1.749924 4.146205 7.840102 3.023650 4.307095 16 C 5.229514 1.352089 3.591953 3.738444 3.484896 17 C 6.259356 3.616193 3.612967 2.746996 3.659821 18 C 2.537978 6.260729 9.980203 4.400953 5.660585 19 C 6.536791 2.333944 2.345295 4.868713 4.524347 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958778 3.844343 6.111222 4.205504 1.342007 22 C 1.711966 6.009107 10.154422 5.140241 5.872866 23 C 7.497863 3.590255 1.341071 4.994406 5.001144 24 C 3.979085 7.641947 11.141430 5.201264 6.619960 25 C 7.072227 5.396382 6.623933 4.017219 2.090271 26 C 4.702262 8.717121 12.437611 6.550919 7.703140 27 C 4.977247 8.088744 11.096373 4.950354 6.757547 28 C 6.077374 9.996814 13.545230 7.479420 8.732922 29 C 6.294724 9.451919 12.319161 6.119386 7.907783 30 C 6.767011 10.332604 13.496810 7.298354 8.829258 31 C 8.191564 11.724183 14.757902 8.525145 10.069779 32 H 2.767124 2.330292 6.076762 3.305078 4.107621 33 H 3.270268 3.895954 7.443229 2.597011 2.072897 34 H 3.416082 2.314082 6.347149 3.356093 2.059650 35 H 4.385225 4.943757 6.933971 2.538189 5.198795 36 H 4.784491 3.887810 5.443676 3.110903 5.176054 37 H 3.821731 4.585051 7.064807 3.852008 5.940642 38 H 5.207864 4.606869 6.389996 0.977358 2.436844 39 H 6.469664 4.494334 4.497723 2.325243 3.851212 40 H 6.938361 2.570340 2.609920 5.841463 5.229211 41 H 8.360996 5.195092 2.599159 4.755767 5.453668 42 H 5.866377 3.475894 6.139636 4.881688 2.131596 43 H 2.446067 6.819541 11.113695 6.185809 6.699394 44 H 8.005358 6.397225 7.120127 4.610693 3.131567 45 H 4.432917 8.676871 12.666679 7.031664 7.907734 46 H 4.909959 7.485548 10.183952 4.052608 6.152601 47 H 6.775319 10.844859 14.532402 8.508124 9.612539 48 H 7.118627 9.940254 12.447206 6.291023 8.248439 6 7 8 9 10 6 N 0.000000 7 N 5.089767 0.000000 8 N 6.962306 2.254271 0.000000 9 N 7.613656 10.720103 12.707084 0.000000 10 C 3.236115 2.974499 4.501570 10.399937 0.000000 11 C 2.497268 4.452080 5.944638 10.054084 1.562109 12 C 3.588692 2.428991 3.609082 10.455319 1.547260 13 C 4.676352 3.424754 4.416832 11.842292 1.535094 14 C 3.025953 5.383633 7.030082 10.099350 2.553951 15 C 1.299056 4.887192 6.495510 8.873633 2.558866 16 C 5.525422 4.317840 4.703352 12.940524 2.577666 17 C 5.504853 3.703322 4.731741 12.237685 2.548779 18 C 1.377625 5.989779 7.754698 6.865811 4.444790 19 C 6.855858 5.240327 5.256024 14.237161 3.867889 20 C 6.839913 4.732894 5.278788 13.590717 3.844864 21 C 6.058802 2.198944 1.324499 12.298817 3.606748 22 C 2.315191 6.470876 7.940548 7.774517 4.816368 23 C 7.399911 5.388166 5.502553 14.509889 4.332982 24 C 2.454883 6.711300 8.606240 5.395748 5.557898 25 C 6.398727 1.323689 1.353553 11.755333 4.127486 26 C 3.746161 7.843367 9.620031 4.833161 6.829804 27 C 2.830905 6.581750 8.659820 4.833696 5.643393 28 C 4.880749 8.714209 10.557446 3.511203 7.934426 29 C 4.216564 7.593139 9.686677 3.511404 6.934837 30 C 5.074062 8.606707 10.592788 2.591969 7.985351 31 C 6.468612 9.742950 11.734403 1.163411 9.304340 32 H 3.329294 4.966595 6.102444 10.940509 2.143366 33 H 2.969602 2.734580 4.159821 9.483061 2.160987 34 H 4.073807 3.303558 3.919815 11.139340 2.194416 35 H 2.799435 5.293515 7.178721 9.319630 2.834082 36 H 4.064421 5.510554 6.986972 11.066626 2.768378 37 H 3.256811 6.387290 7.988640 10.134014 3.502403 38 H 3.793485 1.917584 4.052117 9.746480 1.934177 39 H 5.279789 3.545460 4.959678 11.539045 2.710647 40 H 7.586653 6.078348 5.814870 15.074836 4.730523 41 H 7.581828 5.306064 5.861904 14.000975 4.714302 42 H 6.412368 3.228129 2.153226 12.904736 4.016950 43 H 3.359316 7.332645 8.684126 7.746325 5.836286 44 H 7.099967 2.103223 2.150471 11.915419 4.961059 45 H 4.111233 8.212573 9.824468 5.633537 7.107025 46 H 2.449646 5.895697 8.055557 5.652301 4.884082 47 H 5.847289 9.635869 11.396594 3.494430 8.904198 48 H 4.844801 7.772552 9.929849 3.495001 7.274329 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070551 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814833 4.491106 17 C 3.574819 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457501 5.915106 4.280829 2.221027 19 C 4.438874 4.407601 2.451923 4.834520 5.829651 20 C 4.749215 4.804648 2.442783 4.687743 6.175915 21 C 4.910039 2.533987 3.634463 6.129083 5.439310 22 C 3.914219 4.586003 6.197346 4.757943 2.438770 23 C 5.074128 5.089101 2.797995 5.178460 6.532461 24 C 4.942932 5.584282 7.054909 5.333699 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174396 6.688633 8.337755 6.626538 4.732203 27 C 5.224117 5.879823 7.088049 5.358380 4.123977 28 C 7.366482 7.826639 9.445930 7.698513 5.979959 29 C 6.587028 7.145048 8.358301 6.633199 5.509673 30 C 7.549176 8.031786 9.460650 7.706552 6.310351 31 C 8.923595 9.356347 10.761262 9.011711 7.720726 32 H 1.094141 2.814852 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150203 2.577935 34 H 2.768170 1.089816 2.828858 4.236816 3.133913 35 H 2.167550 4.191156 3.542743 1.090972 2.748348 36 H 2.172171 4.239804 2.696161 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787453 3.751568 39 H 3.767041 3.870680 2.131130 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607728 6.468714 41 H 5.633869 5.711213 3.427796 5.397229 7.034108 42 H 5.103303 2.873507 3.943812 6.408259 5.626387 43 H 4.947948 5.465526 7.199440 5.796881 3.498535 44 H 6.490811 4.462057 5.036966 7.289592 6.982591 45 H 6.362582 6.833680 8.594215 6.948808 4.863917 46 H 4.571323 5.317904 6.258465 4.576890 3.717022 47 H 8.305935 8.710400 10.422277 8.681981 6.876317 48 H 7.049436 7.600286 8.617992 6.949394 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648153 6.826299 0.000000 19 C 1.385344 2.783685 8.007249 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782368 4.309043 6.828274 4.544218 4.997713 22 C 6.662790 7.301171 1.373794 8.015701 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925623 7.810051 1.470282 9.276378 9.178205 25 C 4.912534 4.341973 7.251137 5.585457 5.076437 26 C 9.126998 9.158039 2.511219 10.493984 10.524769 27 C 8.142665 7.608420 2.482822 9.441240 8.976461 28 C 10.326767 10.156550 3.780605 11.685641 11.535624 29 C 9.464193 8.777863 3.762844 10.745976 10.135731 30 C 10.483979 9.991997 4.273870 11.806141 11.364951 31 C 11.830746 11.211226 5.702409 13.138376 12.574323 32 H 2.737852 3.859108 4.307596 3.969869 4.826643 33 H 4.140044 4.492533 3.632644 5.471896 5.749118 34 H 2.893291 4.121992 4.799239 4.169379 5.116496 35 H 4.550605 3.846178 4.098475 5.568716 4.994158 36 H 3.347446 3.009945 5.347786 4.129447 3.849079 37 H 4.527761 4.636980 4.296855 5.489771 5.580047 38 H 4.022890 2.899623 4.939126 5.077611 4.220349 39 H 3.352806 1.084095 6.620287 3.867722 2.148173 40 H 2.152978 3.867071 8.657556 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715679 4.803224 7.103207 4.406088 5.371583 43 H 7.581587 8.340987 2.220599 8.923553 9.593705 44 H 5.798801 4.892124 7.953624 6.368395 5.533184 45 H 9.239615 9.540153 2.745860 10.611018 10.882770 46 H 7.393678 6.663140 2.671016 8.644893 8.016461 47 H 11.250678 11.179921 4.655730 12.619312 12.558671 48 H 9.812824 8.870162 4.630147 11.038674 10.193141 21 22 23 24 25 21 C 0.000000 22 C 6.876658 0.000000 23 C 5.078185 8.854899 0.000000 24 C 7.824596 2.538564 9.812297 0.000000 25 C 2.091044 7.662745 5.632867 7.947970 0.000000 26 C 8.829374 3.025449 11.106020 1.403794 9.023730 27 C 8.036879 3.778160 9.784884 1.403225 7.812227 28 C 9.876191 4.409443 12.213776 2.425971 9.857503 29 C 9.171678 4.960038 11.020397 2.426864 8.756741 30 C 10.036687 5.219097 12.180707 2.803780 9.740276 31 C 11.265889 6.624003 13.452536 4.232337 10.820526 32 H 4.950257 4.211220 4.844609 5.688424 6.038151 33 H 3.198082 3.824764 6.131997 4.665087 3.871317 34 H 2.646750 4.615212 5.107986 6.066486 4.137748 35 H 6.410845 4.871565 5.727245 4.901596 6.527969 36 H 6.153630 5.781593 4.315872 6.398565 6.582419 37 H 7.009737 4.634220 5.932767 5.355335 7.593267 38 H 3.677088 5.671038 5.124261 5.635895 3.138827 39 H 4.687616 7.285940 3.372894 7.435121 4.276387 40 H 5.058649 8.515410 2.162745 9.990323 6.336678 41 H 5.779242 9.439999 2.145544 9.850808 5.539165 42 H 1.081145 6.945188 5.176065 8.214216 3.150664 43 H 7.614915 1.080595 9.826307 2.948789 8.471267 44 H 3.136799 8.480337 6.223307 8.509483 1.081494 45 H 8.945811 2.727641 11.342269 2.165853 9.366119 46 H 7.472808 4.044677 8.889749 2.147374 7.148044 47 H 10.705004 5.068021 13.198552 3.408812 10.745002 48 H 9.528051 5.902218 11.180885 3.410001 8.893741 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520930 8.394569 33 H 5.708457 5.023766 6.822081 6.258350 7.064862 34 H 7.066127 6.560742 8.293992 7.866607 8.653646 35 H 6.255863 4.668983 7.193450 5.858931 7.028328 36 H 7.707182 6.350288 8.764368 7.592834 8.719452 37 H 6.542123 5.514578 7.633473 6.769546 7.737445 38 H 6.934645 5.331840 7.797823 6.407228 7.572436 39 H 8.812578 7.055132 9.703363 8.132256 9.405399 40 H 11.149428 10.262823 12.389804 11.595002 12.599707 41 H 11.223671 9.517512 12.161546 10.599227 11.882326 42 H 9.151792 8.583974 10.278358 9.774460 10.567596 43 H 2.916967 4.325222 4.253997 5.325393 5.300531 44 H 9.582611 8.226113 10.304291 9.050252 10.063755 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384813 3.251647 0.000000 34 H 10.016969 2.606218 1.778850 0.000000 35 H 8.269229 3.059450 4.266823 4.749618 0.000000 36 H 9.998133 2.496746 4.716833 4.526855 1.776020 37 H 9.044979 2.473781 4.854941 4.877592 1.774120 38 H 8.742512 4.034329 2.601248 3.460971 3.493049 39 H 10.555993 4.319700 4.530221 4.581098 3.546427 40 H 13.958617 4.494195 6.149632 4.650788 6.437656 41 H 13.028852 5.806659 6.602041 6.115929 5.556290 42 H 11.842594 4.914951 3.580114 2.546624 6.846559 43 H 6.634819 5.143027 4.667068 5.398035 5.927128 44 H 11.047520 6.969085 4.766396 5.189974 7.122486 45 H 4.580813 6.844863 5.865865 7.050674 6.737480 46 H 4.596481 5.573977 4.588207 6.089789 3.781743 47 H 2.676233 8.956401 7.684961 9.113123 8.222549 48 H 2.676185 8.049024 6.780384 8.413819 6.059053 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990473 4.822312 0.000000 39 H 3.172065 4.712610 2.411790 0.000000 40 H 4.930477 6.132240 6.056360 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300607 42 H 6.420135 7.187041 4.508409 5.357724 4.702284 43 H 6.815461 5.592500 6.667490 8.347234 9.355083 44 H 7.266483 8.339001 3.662842 4.660629 7.154876 45 H 8.032694 6.783845 7.431889 9.306702 11.177766 46 H 5.499937 4.866893 4.470405 6.054660 9.518176 47 H 9.758752 8.563463 8.810104 10.753462 13.285549 48 H 7.825632 7.159774 6.524762 8.119453 11.945105 41 42 43 44 45 41 H 0.000000 42 H 6.242878 0.000000 43 H 10.485525 7.610381 0.000000 44 H 5.806685 4.167879 9.291129 0.000000 45 H 11.654243 9.146122 2.249349 10.006682 0.000000 46 H 8.509540 8.080245 4.798976 7.538789 4.298494 47 H 13.206997 11.060144 4.700284 11.197273 2.451451 48 H 10.551832 10.217329 6.348167 9.072681 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741425 0.0622864 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2522174802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1345 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2913 1151. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000452 -0.000003150 -0.000002099 2 9 0.000000305 -0.000002317 -0.000000740 3 9 -0.000000157 0.000001436 -0.000000235 4 8 -0.000000215 0.000001479 0.000000619 5 7 -0.000000085 -0.000001052 0.000003077 6 7 0.000000001 -0.000000245 -0.000001348 7 7 -0.000000080 0.000000400 0.000003625 8 7 0.000000033 -0.000001267 0.000005296 9 7 -0.000000276 0.000002414 -0.000000009 10 6 0.000000003 0.000000054 0.000000058 11 6 0.000000139 -0.000000391 -0.000001675 12 6 0.000000157 -0.000001427 0.000001277 13 6 -0.000000038 0.000000434 0.000000043 14 6 -0.000000029 0.000001118 -0.000002842 15 6 0.000000183 -0.000001043 -0.000001688 16 6 0.000000101 -0.000000749 -0.000000484 17 6 -0.000000246 0.000001998 0.000000329 18 6 0.000000231 -0.000001218 -0.000001477 19 6 0.000000051 -0.000000466 -0.000000539 20 6 -0.000000284 0.000002357 0.000000256 21 6 0.000000003 -0.000001723 0.000003795 22 6 0.000000374 -0.000002807 -0.000001812 23 6 -0.000000128 0.000001092 -0.000000105 24 6 0.000000095 -0.000000448 -0.000001184 25 6 -0.000000315 0.000000337 0.000005152 26 6 0.000000231 -0.000001360 -0.000001268 27 6 -0.000000092 0.000001223 -0.000000735 28 6 0.000000134 -0.000000605 -0.000001103 29 6 -0.000000128 0.000001974 -0.000000376 30 6 -0.000000070 0.000001048 -0.000000571 31 6 -0.000000336 0.000001751 -0.000000190 32 1 0.000000237 -0.000001352 -0.000002130 33 1 0.000000143 -0.000001484 0.000001433 34 1 0.000000255 -0.000002495 0.000000877 35 1 -0.000000164 0.000002065 -0.000002434 36 1 -0.000000084 0.000001575 -0.000002916 37 1 0.000000065 0.000000720 -0.000004103 38 1 -0.000000255 0.000001546 0.000001813 39 1 -0.000000367 0.000002954 0.000000639 40 1 0.000000211 -0.000001435 -0.000000840 41 1 -0.000000441 0.000003580 0.000000524 42 1 0.000000264 -0.000003025 0.000003385 43 1 0.000000536 -0.000003812 -0.000001997 44 1 -0.000000350 0.000001177 0.000006078 45 1 0.000000359 -0.000002682 -0.000001575 46 1 -0.000000221 0.000001931 -0.000000645 47 1 0.000000186 -0.000001367 -0.000001071 48 1 -0.000000390 0.000003256 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000026 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 96 DE= 3.50D-11 DEPred=-8.30D-12 R=-4.22D+00 Trust test=-4.22D+00 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00051 0.00199 0.00319 0.00357 0.00505 Eigenvalues --- 0.00524 0.00986 0.01247 0.01373 0.01484 Eigenvalues --- 0.01754 0.01815 0.01834 0.01955 0.02061 Eigenvalues --- 0.02108 0.02129 0.02151 0.02164 0.02169 Eigenvalues --- 0.02181 0.02191 0.02197 0.02225 0.02234 Eigenvalues --- 0.02242 0.02261 0.02268 0.02290 0.02322 Eigenvalues --- 0.02454 0.02504 0.02918 0.03783 0.04111 Eigenvalues --- 0.04761 0.04904 0.05186 0.05544 0.05594 Eigenvalues --- 0.05663 0.05838 0.06005 0.06242 0.06687 Eigenvalues --- 0.06840 0.07962 0.08897 0.09279 0.12385 Eigenvalues --- 0.13472 0.14688 0.14974 0.15878 0.15910 Eigenvalues --- 0.15975 0.15999 0.16006 0.16007 0.16010 Eigenvalues --- 0.16060 0.16117 0.16252 0.16404 0.17178 Eigenvalues --- 0.17808 0.18402 0.19690 0.20643 0.21706 Eigenvalues --- 0.22411 0.22530 0.22939 0.23449 0.23896 Eigenvalues --- 0.23968 0.24249 0.24591 0.24754 0.24972 Eigenvalues --- 0.25087 0.25797 0.25952 0.26269 0.27109 Eigenvalues --- 0.27585 0.28734 0.29319 0.30341 0.31683 Eigenvalues --- 0.32152 0.32877 0.33676 0.34369 0.34433 Eigenvalues --- 0.34508 0.34549 0.34621 0.34827 0.35188 Eigenvalues --- 0.35386 0.35396 0.35456 0.35482 0.35525 Eigenvalues --- 0.35602 0.35625 0.35883 0.35999 0.36383 Eigenvalues --- 0.38284 0.40780 0.41223 0.41758 0.42186 Eigenvalues --- 0.42837 0.43281 0.44643 0.45323 0.45564 Eigenvalues --- 0.46330 0.47029 0.47095 0.47537 0.47620 Eigenvalues --- 0.47701 0.48471 0.49869 0.51480 0.51964 Eigenvalues --- 0.53269 0.54603 0.55435 0.56589 0.61040 Eigenvalues --- 0.62499 0.65448 1.25348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-8.92865487D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59865 0.40135 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 0.00000 -0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 0.00000 -0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 0.00000 -0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 0.00000 0.00000 -0.00000 0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 -0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 0.00000 -0.00000 0.00000 0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89867 A20 1.87149 -0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 -0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 -0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 0.00000 0.00000 1.90526 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 -0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 0.00000 0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 -0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 -0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 0.00000 -0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 -0.00000 0.00000 2.20549 A48 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 0.00000 -0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 -0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 -0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 -0.00000 0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 -0.00000 0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 -0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A85 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72556 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 -0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92454 0.00000 -0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 -0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 0.00000 -0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99464 -0.00000 -0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 -0.00000 -0.00000 -0.00000 -0.82350 D35 1.22424 0.00000 -0.00000 -0.00000 -0.00000 1.22423 D36 1.17167 -0.00000 -0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 -0.00000 -0.00000 -0.00000 -2.94038 D38 -0.89264 0.00000 -0.00000 -0.00000 -0.00000 -0.89265 D39 1.15748 -0.00000 -0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 -0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 -0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 0.00000 0.00000 1.13004 D48 -3.09943 0.00000 -0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 -0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 -0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98933 -0.00000 -0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 -0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 -0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 -0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 0.00000 -0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 0.00000 -0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 0.00000 0.00000 -0.00000 -0.00000 1.92718 D64 -1.24574 0.00000 -0.00000 -0.00000 -0.00000 -1.24575 D65 -2.17266 0.00000 0.00000 -0.00000 -0.00000 -2.17267 D66 0.93759 -0.00000 -0.00000 -0.00000 -0.00000 0.93759 D67 -0.11052 0.00000 0.00000 -0.00000 -0.00000 -0.11052 D68 2.99974 -0.00000 -0.00000 -0.00000 -0.00000 2.99973 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 -0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12052 0.00000 0.00001 0.00000 0.00001 -3.12051 D90 0.02139 0.00000 0.00001 0.00000 0.00001 0.02140 D91 0.01996 0.00000 0.00001 0.00000 0.00001 0.01997 D92 -3.12131 0.00000 0.00001 0.00000 0.00001 -3.12130 D93 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 0.00000 0.00000 3.14086 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 0.00199 0.00000 0.00000 -0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.426353D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713779 2.562431 2 9 0 -3.569250 -1.143959 1.731351 3 9 0 -7.010170 -1.112397 -1.439002 4 8 0 -0.873666 0.291269 -1.258015 5 7 0 -2.131468 2.040657 0.731691 6 7 0 1.550472 -1.017445 0.229474 7 7 0 -1.824196 2.743505 -0.380964 8 7 0 -3.485741 3.761324 0.752638 9 7 0 8.661935 0.927548 -1.671013 10 6 0 -1.561456 -0.209438 -0.138600 11 6 0 -0.886585 -1.561871 0.255939 12 6 0 -1.438702 0.801553 1.026236 13 6 0 -3.038260 -0.457415 -0.476343 14 6 0 -0.805191 -2.513043 -0.941177 15 6 0 0.478583 -1.382893 0.865909 16 6 0 -3.968997 -0.908062 0.461430 17 6 0 -3.519364 -0.241670 -1.770112 18 6 0 2.652345 -0.968154 1.054880 19 6 0 -5.304111 -1.135610 0.170108 20 6 0 -4.850929 -0.455915 -2.113847 21 6 0 -3.122964 2.659231 1.391451 22 6 0 2.404350 -1.315408 2.360722 23 6 0 -5.722297 -0.899865 -1.131294 24 6 0 3.949166 -0.565485 0.491105 25 6 0 -2.666644 3.762963 -0.324944 26 6 0 5.113461 -0.519703 1.274022 27 6 0 4.034984 -0.215405 -0.865037 28 6 0 6.325596 -0.136997 0.724150 29 6 0 5.242167 0.168918 -1.426829 30 6 0 6.397473 0.210533 -0.633513 31 6 0 7.645518 0.605706 -1.205353 32 1 0 -1.526743 -2.011916 1.020662 33 1 0 -0.380797 1.026755 1.183420 34 1 0 -1.859964 0.400833 1.948006 35 1 0 -0.152249 -2.099661 -1.711243 36 1 0 -1.796757 -2.677395 -1.370566 37 1 0 -0.403615 -3.479055 -0.624234 38 1 0 -1.072803 1.246460 -1.314448 39 1 0 -2.815687 0.097137 -2.521984 40 1 0 -5.988983 -1.484018 0.933920 41 1 0 -5.210748 -0.284934 -3.122158 42 1 0 -3.536296 2.282154 2.316569 43 1 0 3.087458 -1.360511 3.196793 44 1 0 -2.681037 4.529535 -1.087696 45 1 0 5.079879 -0.785968 2.325169 46 1 0 3.137071 -0.249127 -1.471454 47 1 0 7.218677 -0.105774 1.339018 48 1 0 5.296492 0.437611 -2.476489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753221 4.678896 0.000000 4 O 4.610602 4.273448 6.297596 0.000000 5 N 5.075404 3.634324 6.201241 2.932806 0.000000 6 N 2.562361 5.336964 8.722237 3.130783 4.812577 7 N 5.930085 4.755993 6.548416 2.772397 1.351449 8 N 7.155943 5.002665 6.401409 4.786119 2.189792 9 N 9.352613 12.863479 15.806014 9.565725 11.113485 10 C 3.861222 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672111 2.970091 6.386068 2.407791 1.449849 13 C 5.017565 2.372172 4.139056 2.420126 2.919243 14 C 3.916353 4.081276 6.380549 2.822985 5.029282 15 C 1.749924 4.146206 7.840103 3.023649 4.307096 16 C 5.229515 1.352089 3.591953 3.738444 3.484895 17 C 6.259355 3.616193 3.612967 2.746995 3.659820 18 C 2.537978 6.260732 9.980203 4.400953 5.660589 19 C 6.536792 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958775 3.844341 6.111220 4.205503 1.342007 22 C 1.711966 6.009109 10.154423 5.140239 5.872866 23 C 7.497864 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641951 11.141430 5.201265 6.619967 25 C 7.072223 5.396382 6.623932 4.017220 2.090271 26 C 4.702262 8.717127 12.437613 6.550922 7.703153 27 C 4.977247 8.088746 11.096371 4.950353 6.757550 28 C 6.077374 9.996819 13.545231 7.479423 8.732936 29 C 6.294724 9.451921 12.319159 6.119386 7.907788 30 C 6.767011 10.332608 13.496809 7.298355 8.829268 31 C 8.191564 11.724187 14.757902 8.525147 10.069791 32 H 2.767125 2.330292 6.076764 3.305078 4.107620 33 H 3.270264 3.895954 7.443229 2.597010 2.072897 34 H 3.416079 2.314083 6.347150 3.356093 2.059650 35 H 4.385227 4.943755 6.933967 2.538190 5.198795 36 H 4.784492 3.887807 5.443673 3.110906 5.176054 37 H 3.821734 4.585051 7.064806 3.852009 5.940642 38 H 5.207861 4.606869 6.389996 0.977358 2.436844 39 H 6.469663 4.494334 4.497723 2.325242 3.851211 40 H 6.938363 2.570340 2.609920 5.841463 5.229211 41 H 8.360995 5.195092 2.599159 4.755766 5.453667 42 H 5.866375 3.475891 6.139633 4.881687 2.131596 43 H 2.446067 6.819543 11.113697 6.185806 6.699393 44 H 8.005354 6.397225 7.120127 4.610693 3.131567 45 H 4.432917 8.676878 12.666682 7.031668 7.907750 46 H 4.909959 7.485547 10.183948 4.052604 6.152598 47 H 6.775319 10.844866 14.532404 8.508128 9.612556 48 H 7.118627 9.940255 12.447203 6.291021 8.248441 6 7 8 9 10 6 N 0.000000 7 N 5.089771 0.000000 8 N 6.962311 2.254271 0.000000 9 N 7.613656 10.720115 12.707100 0.000000 10 C 3.236116 2.974500 4.501569 10.399940 0.000000 11 C 2.497268 4.452081 5.944638 10.054083 1.562109 12 C 3.588696 2.428991 3.609082 10.455328 1.547260 13 C 4.676353 3.424754 4.416830 11.842294 1.535094 14 C 3.025952 5.383634 7.030081 10.099346 2.553951 15 C 1.299056 4.887192 6.495511 8.873633 2.558866 16 C 5.525423 4.317840 4.703350 12.940526 2.577666 17 C 5.504853 3.703322 4.731739 12.237685 2.548779 18 C 1.377625 5.989782 7.754702 6.865810 4.444791 19 C 6.855858 5.240327 5.256022 14.237162 3.867889 20 C 6.839912 4.732894 5.278786 13.590715 3.844864 21 C 6.058807 2.198944 1.324499 12.298832 3.606747 22 C 2.315191 6.470875 7.940548 7.774517 4.816368 23 C 7.399911 5.388167 5.502551 14.509889 4.332982 24 C 2.454883 6.711306 8.606248 5.395748 5.557900 25 C 6.398731 1.323689 1.353553 11.755347 4.127486 26 C 3.746161 7.843378 9.620047 4.833160 6.829808 27 C 2.830905 6.581752 8.659823 4.833696 5.643393 28 C 4.880748 8.714222 10.557464 3.511202 7.934430 29 C 4.216564 7.593143 9.686683 3.511404 6.934838 30 C 5.074062 8.606717 10.592802 2.591969 7.985354 31 C 6.468612 9.742960 11.734418 1.163411 9.304343 32 H 3.329294 4.966595 6.102443 10.940508 2.143366 33 H 2.969608 2.734580 4.159821 9.483071 2.160987 34 H 4.073812 3.303558 3.919815 11.139349 2.194416 35 H 2.799434 5.293516 7.178720 9.319627 2.834081 36 H 4.064419 5.510556 6.986971 11.066622 2.768379 37 H 3.256807 6.387291 7.988639 10.134007 3.502403 38 H 3.793486 1.917584 4.052117 9.746485 1.934177 39 H 5.279788 3.545461 4.959676 11.539044 2.710647 40 H 7.586654 6.078349 5.814868 15.074838 4.730523 41 H 7.581826 5.306065 5.861902 14.000973 4.714302 42 H 6.412373 3.228129 2.153225 12.904751 4.016949 43 H 3.359316 7.332642 8.684125 7.746325 5.836285 44 H 7.099971 2.103223 2.150471 11.915434 4.961059 45 H 4.111233 8.212587 9.824488 5.633536 7.107030 46 H 2.449646 5.895692 8.055553 5.652301 4.884080 47 H 5.847289 9.635885 11.396616 3.494429 8.904203 48 H 4.844801 7.772553 9.929851 3.495001 7.274329 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070550 0.000000 15 C 1.505916 2.910926 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814832 4.491106 17 C 3.574819 3.638272 1.397084 3.634969 4.922862 18 C 3.676253 4.457504 5.915107 4.280827 2.221027 19 C 4.438874 4.407601 2.451923 4.834518 5.829652 20 C 4.749215 4.804648 2.442783 4.687742 6.175915 21 C 4.910039 2.533987 3.634462 6.129082 5.439311 22 C 3.914219 4.586003 6.197346 4.757943 2.438770 23 C 5.074128 5.089101 2.797995 5.178458 6.532462 24 C 4.942932 5.584288 7.054910 5.333697 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174396 6.688643 8.337758 6.626534 4.732203 27 C 5.224117 5.879825 7.088049 5.358379 4.123977 28 C 7.366481 7.826650 9.445933 7.698508 5.979959 29 C 6.587028 7.145052 8.358301 6.633198 5.509673 30 C 7.549176 8.031794 9.460652 7.706549 6.310351 31 C 8.923595 9.356356 10.761264 9.011707 7.720726 32 H 1.094141 2.814851 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577936 34 H 2.768170 1.089816 2.828858 4.236815 3.133914 35 H 2.167550 4.191157 3.542741 1.090972 2.748348 36 H 2.172171 4.239804 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787454 3.751567 39 H 3.767041 3.870679 2.131130 3.654324 4.951820 40 H 5.147833 5.092879 3.427757 5.607726 6.468714 41 H 5.633869 5.711213 3.427796 5.397228 7.034108 42 H 5.103302 2.873507 3.943810 6.408257 5.626388 43 H 4.947948 5.465525 7.199440 5.796882 3.498536 44 H 6.490811 4.462057 5.036966 7.289593 6.982591 45 H 6.362581 6.833692 8.594219 6.948802 4.863917 46 H 4.571323 5.317902 6.258462 4.576892 3.717022 47 H 8.305935 8.710412 10.422281 8.681975 6.876317 48 H 7.049436 7.600288 8.617991 6.949394 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648155 6.826298 0.000000 19 C 1.385344 2.783685 8.007251 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782366 4.309041 6.828280 4.544216 4.997711 22 C 6.662792 7.301170 1.373794 8.015703 8.567355 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925625 7.810050 1.470282 9.276379 9.178204 25 C 4.912533 4.341973 7.251141 5.585457 5.076436 26 C 9.127002 9.158041 2.511219 10.493988 10.524770 27 C 8.142665 7.608417 2.482822 9.441239 8.976458 28 C 10.326771 10.156551 3.780605 11.685644 11.535625 29 C 9.464193 8.777861 3.762843 10.745975 10.135728 30 C 10.483981 9.991997 4.273869 11.806142 11.364950 31 C 11.830749 11.211225 5.702409 13.138378 12.574322 32 H 2.737853 3.859109 4.307596 3.969870 4.826644 33 H 4.140044 4.492532 3.632649 5.471896 5.749118 34 H 2.893291 4.121992 4.799243 4.169380 5.116497 35 H 4.550603 3.846175 4.098475 5.568713 4.994155 36 H 3.347443 3.009945 5.347785 4.129444 3.849078 37 H 4.527761 4.636980 4.296852 5.489770 5.580046 38 H 4.022890 2.899623 4.939126 5.077611 4.220349 39 H 3.352806 1.084095 6.620286 3.867723 2.148173 40 H 2.152978 3.867071 8.657558 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715677 4.803221 7.103213 4.406085 5.371580 43 H 7.581588 8.340986 2.220599 8.923555 9.593705 44 H 5.798801 4.892124 7.953627 6.368395 5.533184 45 H 9.239621 9.540155 2.745860 10.611022 10.882773 46 H 7.393676 6.663136 2.671016 8.644891 8.016456 47 H 11.250683 11.179923 4.655730 12.619316 12.558673 48 H 9.812823 8.870158 4.630147 11.038673 10.193137 21 22 23 24 25 21 C 0.000000 22 C 6.876659 0.000000 23 C 5.078183 8.854900 0.000000 24 C 7.824605 2.538564 9.812298 0.000000 25 C 2.091044 7.662744 5.632866 7.947978 0.000000 26 C 8.829389 3.025449 11.106022 1.403794 9.023744 27 C 8.036883 3.778160 9.784882 1.403225 7.812230 28 C 9.876207 4.409443 12.213778 2.425971 9.857519 29 C 9.171684 4.960038 11.020396 2.426864 8.756747 30 C 10.036699 5.219097 12.180707 2.803780 9.740288 31 C 11.265903 6.624003 13.452536 4.232337 10.820540 32 H 4.950255 4.211220 4.844611 5.688424 6.038151 33 H 3.198083 3.824764 6.131997 4.665095 3.871317 34 H 2.646750 4.615213 5.107986 6.066492 4.137748 35 H 6.410844 4.871566 5.727241 4.901595 6.527969 36 H 6.153629 5.781594 4.315870 6.398563 6.582420 37 H 7.009736 4.634221 5.932766 5.355331 7.593267 38 H 3.677088 5.671035 5.124261 5.635897 3.138828 39 H 4.687614 7.285938 3.372894 7.435120 4.276387 40 H 5.058647 8.515412 2.162745 9.990325 6.336678 41 H 5.779240 9.439998 2.145544 9.850806 5.539164 42 H 1.081145 6.945190 5.176062 8.214225 3.150664 43 H 7.614915 1.080595 9.826308 2.948789 8.471265 44 H 3.136799 8.480336 6.223307 8.509490 1.081494 45 H 8.945830 2.727641 11.342272 2.165852 9.366136 46 H 7.472805 4.044677 8.889746 2.147374 7.148039 47 H 10.705025 5.068021 13.198555 3.408812 10.745021 48 H 9.528054 5.902218 11.180882 3.410001 8.893743 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520930 8.394568 33 H 5.708469 5.023770 6.822093 6.258356 7.064872 34 H 7.066137 6.560745 8.294003 7.866611 8.653654 35 H 6.255859 4.668983 7.193446 5.858930 7.028326 36 H 7.707178 6.350288 8.764364 7.592833 8.719449 37 H 6.542115 5.514577 7.633464 6.769543 7.737438 38 H 6.934650 5.331839 7.797829 6.407228 7.572440 39 H 8.812579 7.055129 9.703364 8.132253 9.405398 40 H 11.149432 10.262823 12.389807 11.595002 12.599709 41 H 11.223671 9.517509 12.161545 10.599224 11.882324 42 H 9.151808 8.583979 10.278375 9.774467 10.567609 43 H 2.916967 4.325221 4.253997 5.325393 5.300531 44 H 9.582625 8.226115 10.304307 9.050257 10.063767 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384823 3.251647 0.000000 34 H 10.016977 2.606216 1.778850 0.000000 35 H 8.269226 3.059450 4.266824 4.749618 0.000000 36 H 9.998130 2.496746 4.716834 4.526854 1.776020 37 H 9.044972 2.473781 4.854942 4.877592 1.774120 38 H 8.742516 4.034329 2.601247 3.460971 3.493049 39 H 10.555992 4.319702 4.530221 4.581097 3.546425 40 H 13.958619 4.494195 6.149633 4.650788 6.437653 41 H 13.028850 5.806661 6.602041 6.115929 5.556287 42 H 11.842608 4.914949 3.580115 2.546624 6.846558 43 H 6.634818 5.143027 4.667067 5.398036 5.927129 44 H 11.047534 6.969085 4.766396 5.189974 7.122487 45 H 4.580813 6.844862 5.865880 7.050686 6.737475 46 H 4.596481 5.573978 4.588205 6.089788 3.781746 47 H 2.676233 8.956400 7.684975 9.113136 8.222544 48 H 2.676185 8.049024 6.780387 8.413821 6.059054 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990476 4.822312 0.000000 39 H 3.172067 4.712610 2.411790 0.000000 40 H 4.930473 6.132239 6.056360 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300606 42 H 6.420132 7.187040 4.508409 5.357721 4.702281 43 H 6.815461 5.592501 6.667486 8.347232 9.355086 44 H 7.266485 8.339002 3.662842 4.660629 7.154876 45 H 8.032688 6.783834 7.431896 9.306704 11.177771 46 H 5.499939 4.866896 4.470399 6.054655 9.518175 47 H 9.758747 8.563453 8.810112 10.753464 13.285554 48 H 7.825633 7.159773 6.524761 8.119449 11.945104 41 42 43 44 45 41 H 0.000000 42 H 6.242875 0.000000 43 H 10.485524 7.610382 0.000000 44 H 5.806684 4.167878 9.291126 0.000000 45 H 11.654244 9.146142 2.249349 10.006700 0.000000 46 H 8.509535 8.080243 4.798976 7.538784 4.298494 47 H 13.206997 11.060165 4.700284 11.197293 2.451451 48 H 10.551827 10.217333 6.348166 9.072682 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741426 0.0622863 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2521130933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2466 925. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1449 725. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000437 -0.000003136 -0.000002120 2 9 0.000000305 -0.000002306 -0.000000784 3 9 -0.000000164 0.000001433 -0.000000229 4 8 -0.000000169 0.000001475 0.000000584 5 7 0.000000037 -0.000001092 0.000002986 6 7 0.000000090 -0.000000232 -0.000001359 7 7 -0.000000170 0.000000368 0.000003708 8 7 -0.000000022 -0.000001108 0.000005202 9 7 -0.000000287 0.000002416 -0.000000003 10 6 -0.000000016 0.000000064 0.000000100 11 6 0.000000093 -0.000000365 -0.000001660 12 6 0.000000117 -0.000001360 0.000001314 13 6 -0.000000056 0.000000426 -0.000000007 14 6 -0.000000023 0.000001088 -0.000002857 15 6 0.000000191 -0.000001080 -0.000001634 16 6 0.000000090 -0.000000781 -0.000000400 17 6 -0.000000250 0.000001991 0.000000325 18 6 0.000000178 -0.000001193 -0.000001468 19 6 0.000000098 -0.000000467 -0.000000486 20 6 -0.000000300 0.000002356 0.000000258 21 6 0.000000072 -0.000001812 0.000003800 22 6 0.000000414 -0.000002834 -0.000001852 23 6 -0.000000128 0.000001120 -0.000000179 24 6 0.000000097 -0.000000457 -0.000001150 25 6 -0.000000278 0.000000294 0.000005187 26 6 0.000000208 -0.000001366 -0.000001259 27 6 -0.000000125 0.000001217 -0.000000744 28 6 0.000000108 -0.000000643 -0.000000930 29 6 -0.000000244 0.000001955 -0.000000456 30 6 -0.000000116 0.000001036 -0.000000553 31 6 -0.000000165 0.000001805 -0.000000270 32 1 0.000000235 -0.000001342 -0.000002140 33 1 0.000000122 -0.000001492 0.000001432 34 1 0.000000264 -0.000002497 0.000000880 35 1 -0.000000154 0.000002072 -0.000002447 36 1 -0.000000082 0.000001580 -0.000002913 37 1 0.000000059 0.000000728 -0.000004101 38 1 -0.000000251 0.000001552 0.000001799 39 1 -0.000000371 0.000002947 0.000000643 40 1 0.000000195 -0.000001438 -0.000000836 41 1 -0.000000443 0.000003581 0.000000522 42 1 0.000000235 -0.000003038 0.000003453 43 1 0.000000524 -0.000003821 -0.000002004 44 1 -0.000000353 0.000001174 0.000006077 45 1 0.000000378 -0.000002641 -0.000001591 46 1 -0.000000199 0.000001912 -0.000000647 47 1 0.000000198 -0.000001337 -0.000001060 48 1 -0.000000378 0.000003247 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000015 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 97 DE= 9.09D-12 DEPred=-2.43D-12 R=-3.75D+00 Trust test=-3.75D+00 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00040 0.00199 0.00330 0.00370 0.00509 Eigenvalues --- 0.00524 0.00986 0.01252 0.01372 0.01485 Eigenvalues --- 0.01760 0.01817 0.01844 0.01955 0.02061 Eigenvalues --- 0.02108 0.02129 0.02151 0.02164 0.02169 Eigenvalues --- 0.02180 0.02191 0.02197 0.02225 0.02234 Eigenvalues --- 0.02242 0.02261 0.02268 0.02291 0.02324 Eigenvalues --- 0.02454 0.02505 0.02923 0.03784 0.04158 Eigenvalues --- 0.04765 0.04908 0.05194 0.05546 0.05594 Eigenvalues --- 0.05664 0.05840 0.06008 0.06249 0.06691 Eigenvalues --- 0.06839 0.07965 0.08901 0.09281 0.12396 Eigenvalues --- 0.13477 0.14682 0.14972 0.15874 0.15914 Eigenvalues --- 0.15976 0.15999 0.16006 0.16007 0.16010 Eigenvalues --- 0.16060 0.16119 0.16256 0.16401 0.17174 Eigenvalues --- 0.17831 0.18425 0.19710 0.20629 0.21706 Eigenvalues --- 0.22412 0.22531 0.22912 0.23452 0.23896 Eigenvalues --- 0.23971 0.24249 0.24591 0.24761 0.24972 Eigenvalues --- 0.25089 0.25801 0.25955 0.26259 0.27116 Eigenvalues --- 0.27595 0.28740 0.29321 0.30390 0.31685 Eigenvalues --- 0.32148 0.32872 0.33682 0.34366 0.34434 Eigenvalues --- 0.34509 0.34549 0.34626 0.34827 0.35187 Eigenvalues --- 0.35386 0.35396 0.35457 0.35482 0.35526 Eigenvalues --- 0.35602 0.35631 0.35885 0.36004 0.36384 Eigenvalues --- 0.38277 0.40790 0.41213 0.41764 0.42187 Eigenvalues --- 0.42839 0.43282 0.44660 0.45332 0.45561 Eigenvalues --- 0.46335 0.47027 0.47090 0.47537 0.47619 Eigenvalues --- 0.47702 0.48473 0.49891 0.51461 0.51963 Eigenvalues --- 0.53278 0.54608 0.55448 0.56595 0.61056 Eigenvalues --- 0.62489 0.65454 1.25327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-4.80619482D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58487 0.41513 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 -0.00000 0.00000 0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 -0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05945 0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 -0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 0.00000 0.00000 -0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86956 0.00000 -0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 -0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 0.00000 1.79363 A8 1.79182 0.00000 -0.00000 0.00000 0.00000 1.79182 A9 1.87346 -0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90486 0.00000 0.00000 -0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 -0.00000 0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 0.00000 -0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 -0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 0.00000 -0.00000 0.00000 0.00000 1.92018 A19 1.89867 -0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 0.00000 -0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 0.00000 -0.00000 0.00000 0.00000 1.90526 A27 2.14809 -0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 -0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 -0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 -0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 -0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 -0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 0.00000 -0.00000 2.09050 A79 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 -0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 -0.00000 -0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 -0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 -0.00000 -0.00000 -0.00000 0.03300 D20 -0.00835 -0.00000 -0.00000 0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 -0.00000 0.00000 0.00000 0.00000 -0.92454 D31 1.24660 0.00000 0.00000 0.00000 0.00000 1.24660 D32 -2.98885 -0.00000 0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 0.00000 0.00000 -2.99464 D34 -0.82350 0.00000 0.00000 0.00000 0.00000 -0.82350 D35 1.22423 0.00000 0.00000 0.00000 0.00000 1.22424 D36 1.17167 0.00000 0.00000 0.00000 0.00000 1.17167 D37 -2.94038 0.00000 0.00000 0.00000 0.00000 -2.94038 D38 -0.89265 0.00000 0.00000 0.00000 0.00000 -0.89264 D39 1.15748 0.00000 -0.00000 0.00000 0.00000 1.15748 D40 -0.92716 0.00000 -0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 0.00000 0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 0.00000 0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 -0.00000 0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 -0.00000 0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 0.00000 0.04713 D50 1.12353 -0.00000 0.00000 0.00000 0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92718 -0.00000 0.00000 0.00000 0.00000 1.92719 D64 -1.24575 0.00000 0.00000 0.00000 0.00000 -1.24574 D65 -2.17267 -0.00000 0.00000 0.00000 0.00000 -2.17266 D66 0.93759 0.00000 0.00000 0.00000 0.00000 0.93759 D67 -0.11052 -0.00000 0.00000 0.00000 0.00000 -0.11051 D68 2.99973 0.00000 0.00000 0.00000 0.00000 2.99974 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12051 -0.00000 -0.00000 -0.00000 -0.00001 -3.12051 D90 0.02140 -0.00000 -0.00000 -0.00000 -0.00001 0.02140 D91 0.01997 -0.00000 -0.00000 -0.00000 -0.00001 0.01996 D92 -3.12130 -0.00000 -0.00000 -0.00000 -0.00001 -3.12131 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 0.00199 -0.00000 -0.00000 0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 0.00064 D107 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.080329D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713792 2.562427 2 9 0 -3.569248 -1.143956 1.731353 3 9 0 -7.010174 -1.112391 -1.438994 4 8 0 -0.873667 0.291264 -1.258019 5 7 0 -2.131462 2.040656 0.731688 6 7 0 1.550470 -1.017448 0.229473 7 7 0 -1.824191 2.743502 -0.380969 8 7 0 -3.485731 3.761326 0.752636 9 7 0 8.661930 0.927564 -1.671006 10 6 0 -1.561456 -0.209441 -0.138602 11 6 0 -0.886587 -1.561875 0.255936 12 6 0 -1.438697 0.801551 1.026232 13 6 0 -3.038261 -0.457416 -0.476342 14 6 0 -0.805193 -2.513047 -0.941180 15 6 0 0.478582 -1.382899 0.865907 16 6 0 -3.968997 -0.908059 0.461432 17 6 0 -3.519366 -0.241671 -1.770111 18 6 0 2.652344 -0.968159 1.054879 19 6 0 -5.304112 -1.135605 0.170113 20 6 0 -4.850932 -0.455914 -2.113844 21 6 0 -3.122955 2.659234 1.391450 22 6 0 2.404349 -1.315418 2.360720 23 6 0 -5.722300 -0.899861 -1.131289 24 6 0 3.949164 -0.565486 0.491105 25 6 0 -2.666637 3.762962 -0.324949 26 6 0 5.113458 -0.519699 1.274025 27 6 0 4.034982 -0.215406 -0.865036 28 6 0 6.325592 -0.136989 0.724154 29 6 0 5.242165 0.168921 -1.426827 30 6 0 6.397470 0.210541 -0.633509 31 6 0 7.645514 0.605718 -1.205347 32 1 0 -1.526745 -2.011919 1.020659 33 1 0 -0.380792 1.026752 1.183414 34 1 0 -1.859959 0.400833 1.948004 35 1 0 -0.152250 -2.099667 -1.711245 36 1 0 -1.796760 -2.677397 -1.370569 37 1 0 -0.403620 -3.479059 -0.624236 38 1 0 -1.072803 1.246455 -1.314454 39 1 0 -2.815690 0.097133 -2.521985 40 1 0 -5.988984 -1.484010 0.933927 41 1 0 -5.210752 -0.284934 -3.122154 42 1 0 -3.536284 2.282159 2.316570 43 1 0 3.087457 -1.360525 3.196791 44 1 0 -2.681030 4.529533 -1.087701 45 1 0 5.079876 -0.785964 2.325171 46 1 0 3.137071 -0.249131 -1.471454 47 1 0 7.218672 -0.105763 1.339023 48 1 0 5.296491 0.437614 -2.476487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610606 4.273448 6.297596 0.000000 5 N 5.075409 3.634324 6.201241 2.932807 0.000000 6 N 2.562361 5.336962 8.722237 3.130783 4.812571 7 N 5.930090 4.755992 6.548415 2.772397 1.351449 8 N 7.155948 5.002665 6.401410 4.786120 2.189792 9 N 9.352613 12.863474 15.806015 9.565722 11.113471 10 C 3.861224 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672115 2.970090 6.386068 2.407791 1.449849 13 C 5.017566 2.372172 4.139056 2.420126 2.919243 14 C 3.916351 4.081279 6.380552 2.822984 5.029282 15 C 1.749924 4.146205 7.840102 3.023650 4.307095 16 C 5.229514 1.352089 3.591953 3.738444 3.484895 17 C 6.259356 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260728 9.980203 4.400954 5.660584 19 C 6.536791 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958778 3.844342 6.111222 4.205504 1.342007 22 C 1.711966 6.009107 10.154422 5.140242 5.872867 23 C 7.497863 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641947 11.141430 5.201264 6.619960 25 C 7.072228 5.396381 6.623932 4.017220 2.090271 26 C 4.702262 8.717122 12.437612 6.550921 7.703143 27 C 4.977247 8.088743 11.096373 4.950352 6.757542 28 C 6.077374 9.996814 13.545231 7.479421 8.732924 29 C 6.294724 9.451917 12.319161 6.119384 7.907778 30 C 6.767011 10.332604 13.496810 7.298353 8.829257 31 C 8.191564 11.724182 14.757902 8.525145 10.069777 32 H 2.767124 2.330293 6.076762 3.305078 4.107621 33 H 3.270269 3.895954 7.443229 2.597010 2.072897 34 H 3.416082 2.314082 6.347150 3.356093 2.059650 35 H 4.385224 4.943757 6.933971 2.538189 5.198795 36 H 4.784490 3.887811 5.443676 3.110903 5.176054 37 H 3.821730 4.585052 7.064808 3.852008 5.940642 38 H 5.207865 4.606868 6.389995 0.977358 2.436844 39 H 6.469664 4.494334 4.497723 2.325243 3.851212 40 H 6.938361 2.570340 2.609920 5.841463 5.229210 41 H 8.360995 5.195092 2.599159 4.755767 5.453668 42 H 5.866377 3.475892 6.139636 4.881688 2.131596 43 H 2.446067 6.819540 11.113695 6.185810 6.699394 44 H 8.005359 6.397224 7.120126 4.610693 3.131567 45 H 4.432917 8.676872 12.666680 7.031667 7.907741 46 H 4.909959 7.485545 10.183950 4.052603 6.152592 47 H 6.775319 10.844860 14.532403 8.508126 9.612543 48 H 7.118627 9.940252 12.447205 6.291019 8.248431 6 7 8 9 10 6 N 0.000000 7 N 5.089767 0.000000 8 N 6.962305 2.254271 0.000000 9 N 7.613656 10.720101 12.707081 0.000000 10 C 3.236114 2.974499 4.501570 10.399936 0.000000 11 C 2.497268 4.452080 5.944638 10.054083 1.562109 12 C 3.588691 2.428991 3.609082 10.455317 1.547260 13 C 4.676352 3.424754 4.416831 11.842292 1.535094 14 C 3.025954 5.383633 7.030082 10.099351 2.553951 15 C 1.299056 4.887192 6.495510 8.873633 2.558866 16 C 5.525422 4.317839 4.703351 12.940523 2.577666 17 C 5.504853 3.703322 4.731741 12.237684 2.548779 18 C 1.377625 5.989779 7.754697 6.865810 4.444790 19 C 6.855858 5.240326 5.256023 14.237160 3.867889 20 C 6.839913 4.732894 5.278788 13.590716 3.844864 21 C 6.058802 2.198944 1.324499 12.298814 3.606748 22 C 2.315191 6.470877 7.940548 7.774517 4.816368 23 C 7.399911 5.388165 5.502552 14.509888 4.332982 24 C 2.454883 6.711300 8.606239 5.395748 5.557898 25 C 6.398726 1.323689 1.353553 11.755331 4.127486 26 C 3.746161 7.843370 9.620034 4.833160 6.829805 27 C 2.830905 6.581745 8.659814 4.833696 5.643391 28 C 4.880749 8.714212 10.557449 3.511202 7.934426 29 C 4.216564 7.593134 9.686671 3.511404 6.934835 30 C 5.074062 8.606706 10.592787 2.591969 7.985350 31 C 6.468612 9.742948 11.734401 1.163411 9.304339 32 H 3.329294 4.966595 6.102444 10.940509 2.143366 33 H 2.969601 2.734580 4.159821 9.483058 2.160987 34 H 4.073806 3.303558 3.919815 11.139337 2.194416 35 H 2.799436 5.293516 7.178721 9.319631 2.834082 36 H 4.064421 5.510555 6.986972 11.066626 2.768378 37 H 3.256811 6.387290 7.988640 10.134015 3.502403 38 H 3.793484 1.917584 4.052118 9.746479 1.934177 39 H 5.279789 3.545461 4.959679 11.539045 2.710647 40 H 7.586653 6.078347 5.814868 15.074835 4.730523 41 H 7.581828 5.306064 5.861904 14.000975 4.714302 42 H 6.412367 3.228129 2.153226 12.904733 4.016950 43 H 3.359316 7.332646 8.684126 7.746325 5.836286 44 H 7.099967 2.103223 2.150471 11.915417 4.961059 45 H 4.111233 8.212580 9.824476 5.633536 7.107027 46 H 2.449646 5.895687 8.055547 5.652301 4.884078 47 H 5.847289 9.635874 11.396599 3.494429 8.904200 48 H 4.844801 7.772543 9.929839 3.495001 7.274326 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070551 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814834 4.491106 17 C 3.574819 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457500 5.915106 4.280829 2.221027 19 C 4.438874 4.407601 2.451923 4.834520 5.829651 20 C 4.749214 4.804648 2.442783 4.687743 6.175915 21 C 4.910039 2.533988 3.634463 6.129083 5.439310 22 C 3.914219 4.586003 6.197346 4.757943 2.438770 23 C 5.074128 5.089101 2.797995 5.178460 6.532461 24 C 4.942932 5.584281 7.054909 5.333699 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174396 6.688635 8.337756 6.626537 4.732203 27 C 5.224117 5.879819 7.088048 5.358382 4.123977 28 C 7.366482 7.826640 9.445931 7.698512 5.979959 29 C 6.587028 7.145043 8.358300 6.633201 5.509673 30 C 7.549176 8.031784 9.460649 7.706553 6.310351 31 C 8.923595 9.356345 10.761261 9.011711 7.720726 32 H 1.094141 2.814852 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150203 2.577935 34 H 2.768170 1.089816 2.828858 4.236815 3.133912 35 H 2.167550 4.191156 3.542744 1.090972 2.748348 36 H 2.172171 4.239804 2.696161 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787453 3.751568 39 H 3.767040 3.870680 2.131130 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607729 6.468713 41 H 5.633869 5.711213 3.427796 5.397229 7.034108 42 H 5.103303 2.873507 3.943812 6.408259 5.626386 43 H 4.947948 5.465526 7.199440 5.796881 3.498536 44 H 6.490811 4.462057 5.036966 7.289593 6.982591 45 H 6.362581 6.833684 8.594217 6.948806 4.863917 46 H 4.571323 5.317896 6.258462 4.576893 3.717022 47 H 8.305935 8.710402 10.422279 8.681979 6.876317 48 H 7.049436 7.600280 8.617990 6.949397 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648153 6.826299 0.000000 19 C 1.385344 2.783685 8.007249 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782367 4.309043 6.828274 4.544217 4.997713 22 C 6.662790 7.301171 1.373794 8.015701 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925623 7.810051 1.470282 9.276378 9.178205 25 C 4.912533 4.341973 7.251137 5.585456 5.076437 26 C 9.126999 9.158040 2.511219 10.493985 10.524770 27 C 8.142664 7.608418 2.482822 9.441239 8.976460 28 C 10.326768 10.156550 3.780605 11.685642 11.535625 29 C 9.464191 8.777862 3.762844 10.745975 10.135730 30 C 10.483978 9.991997 4.273870 11.806140 11.364951 31 C 11.830746 11.211225 5.702409 13.138376 12.574323 32 H 2.737852 3.859108 4.307596 3.969869 4.826643 33 H 4.140044 4.492533 3.632644 5.471896 5.749118 34 H 2.893291 4.121992 4.799238 4.169380 5.116497 35 H 4.550606 3.846178 4.098475 5.568717 4.994159 36 H 3.347446 3.009945 5.347786 4.129448 3.849079 37 H 4.527762 4.636980 4.296855 5.489772 5.580047 38 H 4.022890 2.899623 4.939126 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867723 2.148174 40 H 2.152978 3.867071 8.657556 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715679 4.803224 7.103206 4.406087 5.371583 43 H 7.581587 8.340987 2.220599 8.923553 9.593705 44 H 5.798800 4.892124 7.953624 6.368394 5.533184 45 H 9.239617 9.540154 2.745860 10.611019 10.882772 46 H 7.393675 6.663137 2.671016 8.644891 8.016459 47 H 11.250679 11.179922 4.655730 12.619313 12.558672 48 H 9.812822 8.870159 4.630147 11.038673 10.193140 21 22 23 24 25 21 C 0.000000 22 C 6.876658 0.000000 23 C 5.078185 8.854899 0.000000 24 C 7.824596 2.538564 9.812297 0.000000 25 C 2.091044 7.662746 5.632866 7.947970 0.000000 26 C 8.829377 3.025449 11.106021 1.403794 9.023734 27 C 8.036874 3.778160 9.784883 1.403225 7.812222 28 C 9.876193 4.409444 12.213777 2.425971 9.857506 29 C 9.171672 4.960038 11.020396 2.426864 8.756736 30 C 10.036685 5.219097 12.180706 2.803780 9.740275 31 C 11.265887 6.624003 13.452535 4.232337 10.820525 32 H 4.950256 4.211220 4.844609 5.688424 6.038151 33 H 3.198082 3.824764 6.131997 4.665086 3.871317 34 H 2.646750 4.615211 5.107986 6.066484 4.137748 35 H 6.410845 4.871565 5.727245 4.901597 6.527969 36 H 6.153630 5.781593 4.315872 6.398565 6.582419 37 H 7.009737 4.634220 5.932767 5.355336 7.593267 38 H 3.677088 5.671039 5.124260 5.635896 3.138828 39 H 4.687616 7.285940 3.372894 7.435121 4.276388 40 H 5.058648 8.515409 2.162745 9.990323 6.336677 41 H 5.779242 9.439999 2.145544 9.850808 5.539165 42 H 1.081145 6.945188 5.176065 8.214215 3.150664 43 H 7.614915 1.080595 9.826307 2.948789 8.471268 44 H 3.136799 8.480339 6.223306 8.509484 1.081494 45 H 8.945817 2.727641 11.342270 2.165853 9.366127 46 H 7.472799 4.044677 8.889747 2.147374 7.148034 47 H 10.705009 5.068021 13.198553 3.408812 10.745007 48 H 9.528042 5.902218 11.180883 3.410001 8.893732 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520930 8.394569 33 H 5.708459 5.023761 6.822082 6.258345 7.064860 34 H 7.066128 6.560738 8.293992 7.866602 8.653644 35 H 6.255862 4.668985 7.193449 5.858933 7.028329 36 H 7.707181 6.350290 8.764368 7.592836 8.719452 37 H 6.542121 5.514582 7.633471 6.769550 7.737446 38 H 6.934647 5.331836 7.797825 6.407225 7.572436 39 H 8.812579 7.055131 9.703364 8.132254 9.405399 40 H 11.149429 10.262822 12.389804 11.595001 12.599706 41 H 11.223672 9.517511 12.161547 10.599227 11.882326 42 H 9.151794 8.583969 10.278359 9.774455 10.567594 43 H 2.916967 4.325222 4.253997 5.325393 5.300531 44 H 9.582616 8.226107 10.304295 9.050247 10.063754 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384810 3.251648 0.000000 34 H 10.016967 2.606217 1.778850 0.000000 35 H 8.269230 3.059450 4.266822 4.749618 0.000000 36 H 9.998134 2.496746 4.716833 4.526855 1.776020 37 H 9.044980 2.473781 4.854941 4.877592 1.774120 38 H 8.742511 4.034329 2.601248 3.460971 3.493049 39 H 10.555993 4.319700 4.530221 4.581098 3.546427 40 H 13.958617 4.494195 6.149632 4.650788 6.437657 41 H 13.028852 5.806659 6.602041 6.115929 5.556291 42 H 11.842591 4.914950 3.580114 2.546624 6.846559 43 H 6.634819 5.143026 4.667069 5.398035 5.927128 44 H 11.047519 6.969085 4.766396 5.189974 7.122487 45 H 4.580812 6.844863 5.865871 7.050677 6.737478 46 H 4.596481 5.573978 4.588198 6.089782 3.781747 47 H 2.676233 8.956400 7.684964 9.113125 8.222547 48 H 2.676185 8.049024 6.780376 8.413813 6.059057 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990473 4.822312 0.000000 39 H 3.172065 4.712609 2.411790 0.000000 40 H 4.930478 6.132241 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300606 42 H 6.420135 7.187041 4.508409 5.357724 4.702283 43 H 6.815461 5.592499 6.667491 8.347234 9.355083 44 H 7.266484 8.339002 3.662842 4.660630 7.154875 45 H 8.032691 6.783840 7.431894 9.306704 11.177767 46 H 5.499940 4.866899 4.470398 6.054657 9.518175 47 H 9.758750 8.563460 8.810107 10.753464 13.285550 48 H 7.825635 7.159779 6.524756 8.119451 11.945104 41 42 43 44 45 41 H 0.000000 42 H 6.242878 0.000000 43 H 10.485525 7.610380 0.000000 44 H 5.806685 4.167878 9.291130 0.000000 45 H 11.654244 9.146128 2.249349 10.006691 0.000000 46 H 8.509538 8.080236 4.798976 7.538779 4.298494 47 H 13.206998 11.060147 4.700284 11.197279 2.451451 48 H 10.551830 10.217321 6.348167 9.072671 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741425 0.0622864 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2522612923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 2523 2099. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2420 661. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 2 cycles NFock= 2 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000448 -0.000003140 -0.000002074 2 9 0.000000303 -0.000002316 -0.000000759 3 9 -0.000000154 0.000001431 -0.000000235 4 8 -0.000000201 0.000001480 0.000000616 5 7 -0.000000011 -0.000001039 0.000002974 6 7 0.000000072 -0.000000257 -0.000001341 7 7 -0.000000128 0.000000393 0.000003692 8 7 -0.000000025 -0.000001169 0.000005244 9 7 -0.000000336 0.000002392 0.000000017 10 6 -0.000000005 0.000000080 0.000000055 11 6 0.000000121 -0.000000391 -0.000001673 12 6 0.000000135 -0.000001378 0.000001296 13 6 -0.000000033 0.000000429 0.000000033 14 6 -0.000000032 0.000001104 -0.000002843 15 6 0.000000202 -0.000001048 -0.000001686 16 6 0.000000105 -0.000000766 -0.000000433 17 6 -0.000000267 0.000002000 0.000000303 18 6 0.000000217 -0.000001195 -0.000001482 19 6 0.000000055 -0.000000471 -0.000000530 20 6 -0.000000284 0.000002358 0.000000267 21 6 0.000000030 -0.000001791 0.000003824 22 6 0.000000393 -0.000002808 -0.000001863 23 6 -0.000000121 0.000001106 -0.000000142 24 6 0.000000091 -0.000000451 -0.000001156 25 6 -0.000000255 0.000000268 0.000005167 26 6 0.000000150 -0.000001373 -0.000001275 27 6 -0.000000138 0.000001200 -0.000000675 28 6 0.000000096 -0.000000667 -0.000000867 29 6 -0.000000321 0.000001955 -0.000000502 30 6 -0.000000190 0.000001004 -0.000000519 31 6 0.000000047 0.000001876 -0.000000365 32 1 0.000000229 -0.000001348 -0.000002133 33 1 0.000000132 -0.000001492 0.000001433 34 1 0.000000255 -0.000002505 0.000000894 35 1 -0.000000156 0.000002072 -0.000002445 36 1 -0.000000085 0.000001577 -0.000002915 37 1 0.000000065 0.000000724 -0.000004103 38 1 -0.000000251 0.000001545 0.000001806 39 1 -0.000000373 0.000002955 0.000000647 40 1 0.000000206 -0.000001440 -0.000000836 41 1 -0.000000439 0.000003581 0.000000531 42 1 0.000000239 -0.000003042 0.000003428 43 1 0.000000524 -0.000003812 -0.000002003 44 1 -0.000000352 0.000001188 0.000006072 45 1 0.000000374 -0.000002655 -0.000001597 46 1 -0.000000195 0.000001926 -0.000000649 47 1 0.000000226 -0.000001347 -0.000001066 48 1 -0.000000362 0.000003257 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001643 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 0.000000022 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 98 DE= -4.91D-11 DEPred=-1.08D-12 R= 4.55D+01 Trust test= 4.55D+01 RLast= 1.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00045 0.00197 0.00326 0.00360 0.00508 Eigenvalues --- 0.00525 0.00985 0.01249 0.01372 0.01484 Eigenvalues --- 0.01755 0.01816 0.01840 0.01955 0.02061 Eigenvalues --- 0.02108 0.02129 0.02151 0.02164 0.02169 Eigenvalues --- 0.02180 0.02191 0.02197 0.02225 0.02234 Eigenvalues --- 0.02243 0.02261 0.02268 0.02291 0.02322 Eigenvalues --- 0.02454 0.02505 0.02920 0.03784 0.04140 Eigenvalues --- 0.04763 0.04908 0.05196 0.05545 0.05593 Eigenvalues --- 0.05664 0.05841 0.06011 0.06251 0.06691 Eigenvalues --- 0.06840 0.07963 0.08901 0.09281 0.12392 Eigenvalues --- 0.13473 0.14681 0.14963 0.15873 0.15911 Eigenvalues --- 0.15974 0.15999 0.16007 0.16007 0.16010 Eigenvalues --- 0.16060 0.16118 0.16255 0.16396 0.17174 Eigenvalues --- 0.17820 0.18413 0.19702 0.20625 0.21703 Eigenvalues --- 0.22411 0.22530 0.22918 0.23452 0.23895 Eigenvalues --- 0.23966 0.24248 0.24591 0.24763 0.24972 Eigenvalues --- 0.25088 0.25802 0.25957 0.26262 0.27121 Eigenvalues --- 0.27604 0.28750 0.29322 0.30343 0.31684 Eigenvalues --- 0.32152 0.32865 0.33689 0.34368 0.34434 Eigenvalues --- 0.34508 0.34548 0.34625 0.34827 0.35189 Eigenvalues --- 0.35385 0.35396 0.35455 0.35482 0.35524 Eigenvalues --- 0.35602 0.35629 0.35886 0.36005 0.36385 Eigenvalues --- 0.38282 0.40797 0.41221 0.41760 0.42180 Eigenvalues --- 0.42836 0.43286 0.44642 0.45308 0.45555 Eigenvalues --- 0.46332 0.47026 0.47078 0.47536 0.47619 Eigenvalues --- 0.47700 0.48480 0.49855 0.51452 0.51971 Eigenvalues --- 0.53278 0.54634 0.55443 0.56601 0.61059 Eigenvalues --- 0.62475 0.65475 1.25317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-5.46944202D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.47695806D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 -0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 -0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72555 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10596 D12 -3.11945 -0.00000 0.00000 -0.00000 -0.00000 -3.11946 D13 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12777 D14 -2.06823 -0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92454 -0.00000 0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24659 D32 -2.98885 -0.00000 0.00000 -0.00001 -0.00001 -2.98885 D33 -2.99464 -0.00000 0.00000 -0.00001 -0.00001 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82351 D35 1.22424 -0.00000 0.00000 -0.00001 -0.00001 1.22423 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00001 1.17166 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89264 -0.00000 0.00000 -0.00001 -0.00001 -0.89265 D39 1.15748 -0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01310 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 -0.00002 -0.00002 1.92717 D64 -1.24574 -0.00000 0.00000 -0.00002 -0.00002 -1.24576 D65 -2.17266 -0.00000 0.00000 -0.00002 -0.00002 -2.17268 D66 0.93759 -0.00000 0.00000 -0.00002 -0.00002 0.93758 D67 -0.11051 -0.00000 0.00000 -0.00002 -0.00002 -0.11053 D68 2.99974 -0.00000 0.00000 -0.00002 -0.00002 2.99972 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12051 0.00000 0.00000 -0.00001 -0.00001 -3.12052 D90 0.02140 0.00000 0.00000 -0.00001 -0.00001 0.02139 D91 0.01996 0.00000 0.00000 -0.00001 -0.00001 0.01995 D92 -3.12131 -0.00000 0.00000 -0.00001 -0.00001 -3.12132 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 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=-2.347755D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751644 -1.713756 2.562434 2 9 0 -3.569253 -1.143972 1.731344 3 9 0 -7.010164 -1.112406 -1.439019 4 8 0 -0.873666 0.291284 -1.258005 5 7 0 -2.131483 2.040657 0.731705 6 7 0 1.550475 -1.017441 0.229473 7 7 0 -1.824207 2.743513 -0.380945 8 7 0 -3.485764 3.761317 0.752654 9 7 0 8.661948 0.927509 -1.671027 10 6 0 -1.561458 -0.209431 -0.138595 11 6 0 -0.886583 -1.561863 0.255939 12 6 0 -1.438711 0.801554 1.026246 13 6 0 -3.038260 -0.457412 -0.476344 14 6 0 -0.805185 -2.513032 -0.941180 15 6 0 0.478585 -1.382883 0.865909 16 6 0 -3.968997 -0.908069 0.461423 17 6 0 -3.519360 -0.241661 -1.770113 18 6 0 2.652348 -0.968145 1.054879 19 6 0 -5.304110 -1.135621 0.170095 20 6 0 -4.850923 -0.455910 -2.113854 21 6 0 -3.122985 2.659222 1.391463 22 6 0 2.404351 -1.315387 2.360724 23 6 0 -5.722293 -0.899870 -1.131306 24 6 0 3.949170 -0.565484 0.491101 25 6 0 -2.666662 3.762967 -0.324924 26 6 0 5.113461 -0.519682 1.274024 27 6 0 4.034994 -0.215433 -0.865047 28 6 0 6.325598 -0.136986 0.724149 29 6 0 5.242180 0.168879 -1.426842 30 6 0 6.397482 0.210514 -0.633521 31 6 0 7.645529 0.605676 -1.205364 32 1 0 -1.526738 -2.011913 1.020661 33 1 0 -0.380809 1.026761 1.183435 34 1 0 -1.859976 0.400829 1.948013 35 1 0 -0.152246 -2.099645 -1.711245 36 1 0 -1.796752 -2.677387 -1.370568 37 1 0 -0.403605 -3.479042 -0.624240 38 1 0 -1.072806 1.246474 -1.314434 39 1 0 -2.815683 0.097153 -2.521981 40 1 0 -5.988982 -1.484037 0.933904 41 1 0 -5.210740 -0.284925 -3.122164 42 1 0 -3.536320 2.282138 2.316576 43 1 0 3.087458 -1.360486 3.196796 44 1 0 -2.681054 4.529542 -1.087671 45 1 0 5.079874 -0.785923 2.325176 46 1 0 3.137084 -0.249169 -1.471468 47 1 0 7.218676 -0.105748 1.339021 48 1 0 5.296510 0.437550 -2.476508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753223 4.678896 0.000000 4 O 4.610594 4.273448 6.297596 0.000000 5 N 5.075392 3.634326 6.201240 2.932806 0.000000 6 N 2.562361 5.336969 8.722237 3.130784 4.812589 7 N 5.930071 4.755995 6.548418 2.772398 1.351449 8 N 7.155931 5.002666 6.401406 4.786118 2.189792 9 N 9.352614 12.863492 15.806017 9.565735 11.113521 10 C 3.861216 2.898496 5.674052 1.406006 2.478961 11 C 2.833157 3.090012 6.369705 2.392979 3.841130 12 C 3.672100 2.970091 6.386067 2.407791 1.449849 13 C 5.017563 2.372172 4.139056 2.420126 2.919242 14 C 3.916359 4.081271 6.380545 2.822987 5.029282 15 C 1.749924 4.146209 7.840103 3.023645 4.307097 16 C 5.229515 1.352089 3.591953 3.738444 3.484895 17 C 6.259353 3.616193 3.612967 2.746995 3.659818 18 C 2.537978 6.260738 9.980204 4.400951 5.660597 19 C 6.536794 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661052 21 C 5.958764 3.844342 6.111216 4.205502 1.342007 22 C 1.711966 6.009114 10.154425 5.140232 5.872863 23 C 7.497865 3.590255 1.341071 4.994405 5.001142 24 C 3.979085 7.641959 11.141431 5.201266 6.619984 25 C 7.072209 5.396384 6.623932 4.017220 2.090271 26 C 4.702261 8.717132 12.437612 6.550918 7.703158 27 C 4.977247 8.088758 11.096374 4.950365 6.757587 28 C 6.077373 9.996827 13.545231 7.479422 8.732949 29 C 6.294724 9.451934 12.319162 6.119400 7.907829 30 C 6.767011 10.332619 13.496811 7.298362 8.829298 31 C 8.191564 11.724200 14.757904 8.525156 10.069824 32 H 2.767126 2.330291 6.076767 3.305078 4.107619 33 H 3.270248 3.895955 7.443228 2.597010 2.072897 34 H 3.416071 2.314084 6.347149 3.356093 2.059650 35 H 4.385232 4.943750 6.933959 2.538191 5.198796 36 H 4.784496 3.887798 5.443668 3.110911 5.176053 37 H 3.821744 4.585047 7.064804 3.852010 5.940642 38 H 5.207849 4.606870 6.389997 0.977358 2.436843 39 H 6.469659 4.494334 4.497723 2.325243 3.851209 40 H 6.938366 2.570340 2.609920 5.841463 5.229211 41 H 8.360995 5.195092 2.599159 4.755767 5.453665 42 H 5.866366 3.475890 6.139627 4.881686 2.131596 43 H 2.446067 6.819548 11.113699 6.185798 6.699387 44 H 8.005339 6.397227 7.120128 4.610694 3.131567 45 H 4.432916 8.676879 12.666680 7.031657 7.907741 46 H 4.909960 7.485562 10.183952 4.052626 6.152647 47 H 6.775318 10.844872 14.532404 8.508124 9.612563 48 H 7.118628 9.940270 12.447207 6.291042 8.248494 6 7 8 9 10 6 N 0.000000 7 N 5.089781 0.000000 8 N 6.962323 2.254271 0.000000 9 N 7.613657 10.720151 12.707147 0.000000 10 C 3.236121 2.974500 4.501568 10.399952 0.000000 11 C 2.497268 4.452081 5.944637 10.054084 1.562109 12 C 3.588708 2.428991 3.609082 10.455356 1.547260 13 C 4.676355 3.424755 4.416828 11.842303 1.535094 14 C 3.025947 5.383636 7.030079 10.099337 2.553951 15 C 1.299056 4.887192 6.495512 8.873634 2.558865 16 C 5.525427 4.317842 4.703349 12.940536 2.577666 17 C 5.504853 3.703322 4.731734 12.237689 2.548778 18 C 1.377625 5.989786 7.754712 6.865811 4.444793 19 C 6.855861 5.240329 5.256021 14.237170 3.867889 20 C 6.839912 4.732895 5.278781 13.590718 3.844864 21 C 6.058821 2.198945 1.324499 12.298875 3.606746 22 C 2.315191 6.470868 7.940546 7.774517 4.816365 23 C 7.399912 5.388168 5.502547 14.509893 4.332982 24 C 2.454883 6.711320 8.606268 5.395749 5.557905 25 C 6.398742 1.323689 1.353553 11.755390 4.127486 26 C 3.746161 7.843380 9.620054 4.833161 6.829809 27 C 2.830905 6.581790 8.659867 4.833696 5.643407 28 C 4.880749 8.714232 10.557481 3.511203 7.934433 29 C 4.216564 7.593185 9.686733 3.511404 6.934852 30 C 5.074062 8.606745 10.592839 2.591969 7.985363 31 C 6.468613 9.742993 11.734461 1.163411 9.304354 32 H 3.329294 4.966595 6.102441 10.940508 2.143366 33 H 2.969624 2.734579 4.159821 9.483103 2.160987 34 H 4.073824 3.303558 3.919815 11.139377 2.194416 35 H 2.799430 5.293518 7.178719 9.319618 2.834081 36 H 4.064416 5.510559 6.986969 11.066614 2.768379 37 H 3.256798 6.387292 7.988638 10.133988 3.502403 38 H 3.793490 1.917585 4.052117 9.746503 1.934177 39 H 5.279787 3.545460 4.959671 11.539048 2.710647 40 H 7.586656 6.078351 5.814868 15.074846 4.730523 41 H 7.581825 5.306065 5.861896 14.000973 4.714302 42 H 6.412387 3.228129 2.153226 12.904795 4.016947 43 H 3.359316 7.332633 8.684120 7.746325 5.836281 44 H 7.099981 2.103223 2.150471 11.915478 4.961060 45 H 4.111233 8.212573 9.824478 5.633537 7.107025 46 H 2.449647 5.895745 8.055609 5.652301 4.884099 47 H 5.847289 9.635887 11.396625 3.494430 8.904204 48 H 4.844802 7.772610 9.929916 3.495001 7.274348 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530084 0.000000 14 C 1.531156 3.906226 3.070548 0.000000 15 C 1.505915 2.910928 3.876382 2.488147 0.000000 16 C 3.157681 3.105509 1.395984 3.814827 4.491108 17 C 3.574820 3.638272 1.397084 3.634969 4.922862 18 C 3.676253 4.457513 5.915108 4.280825 2.221027 19 C 4.438874 4.407601 2.451923 4.834513 5.829653 20 C 4.749215 4.804647 2.442783 4.687740 6.175915 21 C 4.910038 2.533988 3.634459 6.129081 5.439314 22 C 3.914219 4.586001 6.197345 4.757945 2.438770 23 C 5.074128 5.089101 2.797996 5.178454 6.532462 24 C 4.942932 5.584303 7.054913 5.333692 3.585189 25 C 5.644457 3.479006 4.239412 6.575182 6.147392 26 C 6.174396 6.688649 8.337758 6.626533 4.732203 27 C 5.224117 5.879856 7.088058 5.358367 4.123978 28 C 7.366481 7.826661 9.445935 7.698506 5.979959 29 C 6.587029 7.145084 8.358311 6.633184 5.509673 30 C 7.549176 8.031817 9.460658 7.706541 6.310352 31 C 8.923596 9.356382 10.761272 9.011698 7.720727 32 H 1.094141 2.814850 2.634804 2.149553 2.107356 33 H 2.795896 1.092971 3.466941 4.150207 2.577938 34 H 2.768171 1.089816 2.828858 4.236815 3.133918 35 H 2.167550 4.191158 3.542737 1.090972 2.748349 36 H 2.172171 4.239804 2.696158 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718950 38 H 3.222966 2.410524 2.732880 3.787456 3.751564 39 H 3.767042 3.870678 2.131130 3.654326 4.951819 40 H 5.147832 5.092879 3.427757 5.607720 6.468716 41 H 5.633870 5.711212 3.427796 5.397227 7.034107 42 H 5.103301 2.873507 3.943805 6.408254 5.626391 43 H 4.947948 5.465521 7.199439 5.796885 3.498536 44 H 6.490812 4.462057 5.036967 7.289594 6.982590 45 H 6.362581 6.833686 8.594215 6.948807 4.863916 46 H 4.571323 5.317942 6.258475 4.576873 3.717023 47 H 8.305935 8.710418 10.422282 8.681975 6.876317 48 H 7.049436 7.600328 8.618004 6.949377 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648158 6.826297 0.000000 19 C 1.385344 2.783685 8.007253 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782364 4.309037 6.828291 4.544214 4.997706 22 C 6.662794 7.301168 1.373794 8.015706 8.567353 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925630 7.810051 1.470282 9.276383 9.178204 25 C 4.912535 4.341971 7.251147 5.585458 5.076435 26 C 9.127005 9.158038 2.511219 10.493990 10.524767 27 C 8.142674 7.608423 2.482822 9.441246 8.976462 28 C 10.326776 10.156550 3.780605 11.685648 11.535623 29 C 9.464203 8.777867 3.762844 10.745983 10.135732 30 C 10.483989 9.992000 4.273870 11.806148 11.364951 31 C 11.830758 11.211230 5.702409 13.138385 12.574324 32 H 2.737855 3.859113 4.307596 3.969872 4.826648 33 H 4.140044 4.492532 3.632659 5.471896 5.749117 34 H 2.893292 4.121991 4.799254 4.169380 5.116496 35 H 4.550597 3.846170 4.098473 5.568706 4.994149 36 H 3.347436 3.009946 5.347784 4.129436 3.849077 37 H 4.527758 4.636981 4.296847 5.489767 5.580046 38 H 4.022891 2.899624 4.939125 5.077612 4.220350 39 H 3.352806 1.084095 6.620283 3.867723 2.148173 40 H 2.152978 3.867071 8.657561 1.083442 3.411898 41 H 3.843479 2.165798 8.929873 3.401672 1.084156 42 H 3.715673 4.803215 7.103226 4.406080 5.371573 43 H 7.581590 8.340983 2.220599 8.923558 9.593704 44 H 5.798803 4.892123 7.953632 6.368397 5.533184 45 H 9.239620 9.540149 2.745859 10.611022 10.882768 46 H 7.393688 6.663145 2.671016 8.644900 8.016462 47 H 11.250686 11.179920 4.655730 12.619318 12.558670 48 H 9.812836 8.870168 4.630147 11.038682 10.193144 21 22 23 24 25 21 C 0.000000 22 C 6.876659 0.000000 23 C 5.078179 8.854901 0.000000 24 C 7.824625 2.538564 9.812299 0.000000 25 C 2.091044 7.662738 5.632866 7.947994 0.000000 26 C 8.829398 3.025449 11.106022 1.403794 9.023748 27 C 8.036924 3.778160 9.784886 1.403225 7.812271 28 C 9.876225 4.409443 12.213779 2.425971 9.857531 29 C 9.171730 4.960037 11.020400 2.426864 8.756795 30 C 10.036734 5.219097 12.180710 2.803780 9.740321 31 C 11.265943 6.624003 13.452539 4.232338 10.820579 32 H 4.950253 4.211221 4.844614 5.688423 6.038150 33 H 3.198083 3.824759 6.131997 4.665114 3.871316 34 H 2.646750 4.615215 5.107986 6.066508 4.137748 35 H 6.410843 4.871569 5.727234 4.901591 6.527969 36 H 6.153625 5.781595 4.315864 6.398559 6.582421 37 H 7.009735 4.634224 5.932764 5.355321 7.593267 38 H 3.677087 5.671027 5.124262 5.635902 3.138828 39 H 4.687609 7.285934 3.372894 7.435119 4.276384 40 H 5.058646 8.515416 2.162745 9.990329 6.336679 41 H 5.779234 9.439996 2.145544 9.850804 5.539162 42 H 1.081145 6.945193 5.176055 8.214248 3.150664 43 H 7.614913 1.080595 9.826309 2.948789 8.471256 44 H 3.136799 8.480329 6.223308 8.509505 1.081494 45 H 8.945823 2.727640 11.342269 2.165852 9.366122 46 H 7.472857 4.044677 8.889752 2.147374 7.148095 47 H 10.705035 5.068020 13.198554 3.408812 10.745026 48 H 9.528112 5.902218 11.180888 3.410001 8.893807 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718221 3.718333 2.452914 2.452740 1.428558 32 H 6.810521 6.141344 8.078518 7.520929 8.394568 33 H 5.708475 5.023807 6.822107 6.258394 7.064900 34 H 7.066146 6.560774 8.294016 7.866642 8.653678 35 H 6.255860 4.668970 7.193444 5.858917 7.028318 36 H 7.707178 6.350278 8.764362 7.592822 8.719442 37 H 6.542112 5.514553 7.633457 6.769519 7.737422 38 H 6.934646 5.331861 7.797831 6.407253 7.572454 39 H 8.812574 7.055134 9.703361 8.132258 9.405400 40 H 11.149435 10.262830 12.389812 11.595010 12.599715 41 H 11.223667 9.517510 12.161542 10.599225 11.882324 42 H 9.151820 8.584019 10.278395 9.774512 10.567645 43 H 2.916966 4.325221 4.253996 5.325393 5.300530 44 H 9.582626 8.226156 10.304317 9.050306 10.063800 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146667 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794766 0.000000 33 H 8.384854 3.251644 0.000000 34 H 10.017004 2.606214 1.778850 0.000000 35 H 8.269218 3.059450 4.266829 4.749619 0.000000 36 H 9.998123 2.496745 4.716835 4.526852 1.776020 37 H 9.044954 2.473782 4.854943 4.877592 1.774119 38 H 8.742533 4.034329 2.601246 3.460970 3.493051 39 H 10.555995 4.319705 4.530220 4.581096 3.546422 40 H 13.958627 4.494197 6.149633 4.650788 6.437645 41 H 13.028850 5.806665 6.602040 6.115928 5.556281 42 H 11.842649 4.914945 3.580116 2.546624 6.846555 43 H 6.634818 5.143027 4.667060 5.398036 5.927133 44 H 11.047574 6.969085 4.766395 5.189974 7.122488 45 H 4.580813 6.844862 5.865872 7.050684 6.737481 46 H 4.596482 5.573977 4.588254 6.089824 3.781725 47 H 2.676233 8.956400 7.684983 9.113145 8.222545 48 H 2.676185 8.049023 6.780435 8.413858 6.059036 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990481 4.822313 0.000000 39 H 3.172073 4.712612 2.411790 0.000000 40 H 4.930464 6.132234 6.056361 4.951074 0.000000 41 H 4.521867 6.288923 4.768183 2.498499 4.300606 42 H 6.420126 7.187037 4.508408 5.357716 4.702277 43 H 6.815464 5.592505 6.667476 8.347227 9.355091 44 H 7.266488 8.339003 3.662843 4.660627 7.154879 45 H 8.032692 6.783841 7.431883 9.306696 11.177772 46 H 5.499924 4.866863 4.470434 6.054664 9.518183 47 H 9.758747 8.563450 8.810108 10.753459 13.285558 48 H 7.825618 7.159742 6.524795 8.119458 11.945113 41 42 43 44 45 41 H 0.000000 42 H 6.242867 0.000000 43 H 10.485522 7.610383 0.000000 44 H 5.806683 4.167878 9.291115 0.000000 45 H 11.654238 9.146140 2.249347 10.006683 0.000000 46 H 8.509538 8.080292 4.798976 7.538840 4.298493 47 H 13.206993 11.060179 4.700283 11.197295 2.451451 48 H 10.551831 10.217389 6.348166 9.072749 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741429 0.0622861 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2516878919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2913 1151. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000421 -0.000003119 -0.000002163 2 9 0.000000287 -0.000002288 -0.000000859 3 9 -0.000000193 0.000001425 -0.000000227 4 8 -0.000000154 0.000001470 0.000000563 5 7 0.000000146 -0.000001055 0.000002868 6 7 0.000000156 -0.000000201 -0.000001388 7 7 -0.000000282 0.000000306 0.000003859 8 7 -0.000000088 -0.000000930 0.000005117 9 7 -0.000000224 0.000002441 -0.000000031 10 6 -0.000000039 0.000000062 0.000000135 11 6 0.000000053 -0.000000343 -0.000001664 12 6 0.000000061 -0.000001261 0.000001352 13 6 -0.000000099 0.000000421 -0.000000098 14 6 -0.000000019 0.000001058 -0.000002879 15 6 0.000000170 -0.000001133 -0.000001545 16 6 0.000000108 -0.000000803 -0.000000301 17 6 -0.000000206 0.000001981 0.000000381 18 6 0.000000104 -0.000001208 -0.000001448 19 6 0.000000160 -0.000000466 -0.000000425 20 6 -0.000000318 0.000002354 0.000000252 21 6 0.000000171 -0.000002015 0.000003849 22 6 0.000000442 -0.000002850 -0.000001848 23 6 -0.000000118 0.000001145 -0.000000245 24 6 0.000000107 -0.000000456 -0.000001125 25 6 -0.000000220 0.000000261 0.000005161 26 6 0.000000283 -0.000001358 -0.000001257 27 6 -0.000000093 0.000001246 -0.000000836 28 6 0.000000129 -0.000000620 -0.000001019 29 6 -0.000000134 0.000001968 -0.000000400 30 6 -0.000000039 0.000001065 -0.000000591 31 6 -0.000000460 0.000001711 -0.000000136 32 1 0.000000244 -0.000001334 -0.000002147 33 1 0.000000106 -0.000001504 0.000001433 34 1 0.000000278 -0.000002498 0.000000868 35 1 -0.000000150 0.000002077 -0.000002449 36 1 -0.000000075 0.000001586 -0.000002907 37 1 0.000000055 0.000000733 -0.000004095 38 1 -0.000000251 0.000001552 0.000001783 39 1 -0.000000375 0.000002937 0.000000645 40 1 0.000000177 -0.000001440 -0.000000835 41 1 -0.000000448 0.000003581 0.000000513 42 1 0.000000215 -0.000003027 0.000003488 43 1 0.000000513 -0.000003827 -0.000002010 44 1 -0.000000361 0.000001181 0.000006073 45 1 0.000000392 -0.000002647 -0.000001592 46 1 -0.000000206 0.000001922 -0.000000639 47 1 0.000000172 -0.000001354 -0.000001066 48 1 -0.000000398 0.000003256 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006073 RMS 0.000001643 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 0.000000033 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 99 DE= 5.00D-11 DEPred=-2.35D-12 R=-2.13D+01 Trust test=-2.13D+01 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00046 0.00201 0.00327 0.00365 0.00507 Eigenvalues --- 0.00523 0.00985 0.01249 0.01371 0.01484 Eigenvalues --- 0.01757 0.01815 0.01841 0.01955 0.02061 Eigenvalues --- 0.02108 0.02129 0.02151 0.02164 0.02169 Eigenvalues --- 0.02180 0.02191 0.02197 0.02225 0.02234 Eigenvalues --- 0.02243 0.02261 0.02268 0.02291 0.02322 Eigenvalues --- 0.02454 0.02505 0.02920 0.03784 0.04109 Eigenvalues --- 0.04764 0.04906 0.05193 0.05544 0.05593 Eigenvalues --- 0.05664 0.05845 0.06012 0.06254 0.06694 Eigenvalues --- 0.06841 0.07961 0.08903 0.09281 0.12386 Eigenvalues --- 0.13475 0.14665 0.14960 0.15871 0.15912 Eigenvalues --- 0.15973 0.15999 0.16007 0.16007 0.16010 Eigenvalues --- 0.16060 0.16120 0.16256 0.16394 0.17174 Eigenvalues --- 0.17821 0.18408 0.19707 0.20621 0.21702 Eigenvalues --- 0.22409 0.22529 0.22892 0.23447 0.23896 Eigenvalues --- 0.23969 0.24247 0.24591 0.24762 0.24972 Eigenvalues --- 0.25090 0.25803 0.25960 0.26257 0.27128 Eigenvalues --- 0.27606 0.28759 0.29324 0.30373 0.31687 Eigenvalues --- 0.32161 0.32881 0.33698 0.34368 0.34433 Eigenvalues --- 0.34509 0.34549 0.34624 0.34827 0.35188 Eigenvalues --- 0.35385 0.35396 0.35455 0.35482 0.35525 Eigenvalues --- 0.35602 0.35631 0.35886 0.36009 0.36385 Eigenvalues --- 0.38300 0.40794 0.41206 0.41750 0.42180 Eigenvalues --- 0.42838 0.43282 0.44645 0.45311 0.45554 Eigenvalues --- 0.46332 0.47026 0.47079 0.47537 0.47619 Eigenvalues --- 0.47700 0.48481 0.49876 0.51439 0.51984 Eigenvalues --- 0.53283 0.54641 0.55445 0.56601 0.61061 Eigenvalues --- 0.62458 0.65475 1.25312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.37709562D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.64426716D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 -0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 -0.00000 0.00000 0.00000 0.00000 1.90526 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 -0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 -0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 -0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 -0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72555 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 -0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00001 0.00001 -0.98121 D11 1.10596 0.00000 0.00000 0.00001 0.00001 1.10597 D12 -3.11946 0.00000 0.00000 0.00001 0.00001 -3.11945 D13 2.12777 0.00000 0.00000 0.00001 0.00001 2.12778 D14 -2.06823 0.00000 0.00000 0.00001 0.00001 -2.06823 D15 -0.01047 0.00000 0.00000 0.00001 0.00001 -0.01046 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 0.00000 -0.00000 -0.00000 0.03300 D20 -0.00835 -0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00001 0.00001 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00001 0.00001 -0.92453 D31 1.24659 0.00000 0.00000 0.00001 0.00001 1.24660 D32 -2.98885 0.00000 0.00000 0.00001 0.00001 -2.98884 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82351 0.00000 0.00000 0.00001 0.00001 -0.82350 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22424 D36 1.17166 0.00000 0.00000 0.00001 0.00001 1.17167 D37 -2.94039 0.00000 0.00000 0.00001 0.00001 -2.94038 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89264 D39 1.15748 -0.00000 0.00000 -0.00000 -0.00000 1.15747 D40 -0.92716 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01310 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92717 0.00000 0.00000 0.00003 0.00003 1.92720 D64 -1.24576 0.00000 0.00000 0.00003 0.00003 -1.24573 D65 -2.17268 0.00000 0.00000 0.00003 0.00003 -2.17265 D66 0.93758 0.00000 0.00000 0.00003 0.00003 0.93761 D67 -0.11053 0.00000 0.00000 0.00003 0.00003 -0.11050 D68 2.99972 0.00000 0.00000 0.00003 0.00003 2.99975 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 -0.00000 0.00000 -0.00001 -0.00001 -3.14054 D88 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12052 -0.00000 0.00000 0.00004 0.00004 -3.12048 D90 0.02139 0.00000 0.00000 0.00004 0.00004 0.02143 D91 0.01995 0.00000 0.00000 0.00004 0.00004 0.02000 D92 -3.12132 0.00000 0.00000 0.00004 0.00004 -3.12128 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 0.00199 0.00000 0.00000 0.00001 0.00001 0.00200 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D107 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-7.949687D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713815 2.562426 2 9 0 -3.569244 -1.143940 1.731361 3 9 0 -7.010180 -1.112384 -1.438975 4 8 0 -0.873666 0.291246 -1.258030 5 7 0 -2.131446 2.040657 0.731670 6 7 0 1.550466 -1.017452 0.229477 7 7 0 -1.824176 2.743493 -0.380994 8 7 0 -3.485704 3.761336 0.752611 9 7 0 8.661914 0.927612 -1.670993 10 6 0 -1.561454 -0.209448 -0.138607 11 6 0 -0.886590 -1.561882 0.255939 12 6 0 -1.438687 0.801550 1.026221 13 6 0 -3.038261 -0.457419 -0.476341 14 6 0 -0.805200 -2.513061 -0.941172 15 6 0 0.478579 -1.382909 0.865909 16 6 0 -3.968997 -0.908051 0.461440 17 6 0 -3.519369 -0.241683 -1.770110 18 6 0 2.652341 -0.968170 1.054882 19 6 0 -5.304114 -1.135593 0.170126 20 6 0 -4.850937 -0.455923 -2.113837 21 6 0 -3.122932 2.659246 1.391431 22 6 0 2.404348 -1.315441 2.360720 23 6 0 -5.722304 -0.899858 -1.131276 24 6 0 3.949159 -0.565488 0.491110 25 6 0 -2.666616 3.762959 -0.324977 26 6 0 5.113461 -0.519738 1.274019 27 6 0 4.034966 -0.215359 -0.865020 28 6 0 6.325592 -0.137016 0.724151 29 6 0 5.242146 0.168980 -1.426808 30 6 0 6.397459 0.210563 -0.633500 31 6 0 7.645500 0.605755 -1.205336 32 1 0 -1.526750 -2.011920 1.020664 33 1 0 -0.380780 1.026746 1.183398 34 1 0 -1.859948 0.400841 1.947996 35 1 0 -0.152253 -2.099688 -1.711239 36 1 0 -1.796767 -2.677409 -1.370562 37 1 0 -0.403632 -3.479074 -0.624223 38 1 0 -1.072799 1.246437 -1.314470 39 1 0 -2.815694 0.097112 -2.521989 40 1 0 -5.988985 -1.483989 0.933945 41 1 0 -5.210760 -0.284949 -3.122148 42 1 0 -3.536260 2.282181 2.316556 43 1 0 3.087457 -1.360552 3.196790 44 1 0 -2.681008 4.529523 -1.087736 45 1 0 5.079888 -0.786044 2.325156 46 1 0 3.137048 -0.249056 -1.471430 47 1 0 7.218679 -0.105819 1.339012 48 1 0 5.296464 0.437712 -2.476459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753217 4.678896 0.000000 4 O 4.610616 4.273448 6.297597 0.000000 5 N 5.075424 3.634323 6.201243 2.932807 0.000000 6 N 2.562361 5.336955 8.722237 3.130780 4.812557 7 N 5.930107 4.755990 6.548416 2.772396 1.351449 8 N 7.155964 5.002665 6.401416 4.786120 2.189792 9 N 9.352613 12.863459 15.806010 9.565709 11.113428 10 C 3.861232 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369704 2.392980 3.841130 12 C 3.672129 2.970089 6.386068 2.407791 1.449849 13 C 5.017569 2.372172 4.139056 2.420126 2.919244 14 C 3.916344 4.081283 6.380555 2.822981 5.029282 15 C 1.749923 4.146202 7.840101 3.023653 4.307094 16 C 5.229515 1.352089 3.591953 3.738444 3.484896 17 C 6.259359 3.616193 3.612967 2.746996 3.659823 18 C 2.537978 6.260722 9.980202 4.400956 5.660576 19 C 6.536789 2.333944 2.345295 4.868713 4.524347 20 C 7.405310 4.111162 2.355570 4.136345 4.661057 21 C 5.958793 3.844342 6.111226 4.205504 1.342007 22 C 1.711966 6.009103 10.154421 5.140250 5.872872 23 C 7.497862 3.590255 1.341071 4.994406 5.001145 24 C 3.979086 7.641938 11.141429 5.201261 6.619941 25 C 7.072245 5.396380 6.623935 4.017219 2.090271 26 C 4.702263 8.717119 12.437614 6.550928 7.703145 27 C 4.977246 8.088726 11.096366 4.950331 6.757490 28 C 6.077374 9.996808 13.545231 7.479423 8.732916 29 C 6.294723 9.451899 12.319154 6.119362 7.907722 30 C 6.767011 10.332591 13.496806 7.298343 8.829222 31 C 8.191564 11.724168 14.757898 8.525132 10.069737 32 H 2.767123 2.330292 6.076758 3.305077 4.107622 33 H 3.270287 3.895953 7.443229 2.597011 2.072897 34 H 3.416094 2.314081 6.347150 3.356093 2.059650 35 H 4.385218 4.943761 6.933979 2.538188 5.198794 36 H 4.784485 3.887819 5.443681 3.110898 5.176054 37 H 3.821718 4.585055 7.064809 3.852007 5.940641 38 H 5.207879 4.606868 6.389995 0.977358 2.436844 39 H 6.469669 4.494333 4.497723 2.325243 3.851215 40 H 6.938358 2.570340 2.609920 5.841464 5.229211 41 H 8.360997 5.195092 2.599160 4.755767 5.453671 42 H 5.866390 3.475895 6.139643 4.881690 2.131596 43 H 2.446067 6.819536 11.113693 6.185818 6.699402 44 H 8.005376 6.397223 7.120128 4.610692 3.131567 45 H 4.432919 8.676876 12.666686 7.031684 7.907767 46 H 4.909957 7.485523 10.183940 4.052566 6.152517 47 H 6.775320 10.844857 14.532406 8.508133 9.612547 48 H 7.118627 9.940229 12.447194 6.290987 8.248356 6 7 8 9 10 6 N 0.000000 7 N 5.089754 0.000000 8 N 6.962291 2.254271 0.000000 9 N 7.613655 10.720056 12.707025 0.000000 10 C 3.236109 2.974498 4.501570 10.399921 0.000000 11 C 2.497268 4.452079 5.944639 10.054082 1.562109 12 C 3.588678 2.428991 3.609082 10.455285 1.547260 13 C 4.676349 3.424753 4.416834 11.842280 1.535094 14 C 3.025959 5.383631 7.030083 10.099362 2.553951 15 C 1.299056 4.887192 6.495509 8.873632 2.558866 16 C 5.525418 4.317839 4.703353 12.940511 2.577666 17 C 5.504852 3.703323 4.731745 12.237677 2.548779 18 C 1.377625 5.989773 7.754688 6.865810 4.444788 19 C 6.855855 5.240325 5.256026 14.237150 3.867889 20 C 6.839912 4.732895 5.278793 13.590711 3.844865 21 C 6.058787 2.198944 1.324499 12.298764 3.606749 22 C 2.315191 6.470886 7.940554 7.774517 4.816372 23 C 7.399910 5.388166 5.502557 14.509882 4.332982 24 C 2.454883 6.711283 8.606217 5.395748 5.557892 25 C 6.398713 1.323689 1.353553 11.755277 4.127486 26 C 3.746160 7.843377 9.620037 4.833160 6.829808 27 C 2.830904 6.581690 8.659753 4.833696 5.643371 28 C 4.880748 8.714207 10.557438 3.511202 7.934425 29 C 4.216563 7.593073 9.686602 3.511404 6.934814 30 C 5.074061 8.606671 10.592743 2.591969 7.985338 31 C 6.468611 9.742907 11.734349 1.163411 9.304325 32 H 3.329295 4.966595 6.102445 10.940509 2.143366 33 H 2.969583 2.734581 4.159821 9.483021 2.160987 34 H 4.073793 3.303558 3.919816 11.139306 2.194416 35 H 2.799440 5.293513 7.178722 9.319641 2.834082 36 H 4.064425 5.510551 6.986974 11.066636 2.768377 37 H 3.256821 6.387289 7.988641 10.134038 3.502403 38 H 3.793479 1.917583 4.052118 9.746455 1.934177 39 H 5.279789 3.545462 4.959683 11.539038 2.710647 40 H 7.586649 6.078347 5.814871 15.074825 4.730523 41 H 7.581829 5.306066 5.861910 14.000972 4.714303 42 H 6.412352 3.228129 2.153226 12.904683 4.016952 43 H 3.359316 7.332658 8.684135 7.746326 5.836290 44 H 7.099955 2.103223 2.150471 11.915361 4.961058 45 H 4.111233 8.212611 9.824507 5.633536 7.107039 46 H 2.449645 5.895605 8.055461 5.652301 4.884046 47 H 5.847288 9.635883 11.396604 3.494429 8.904203 48 H 4.844800 7.772459 9.929745 3.495001 7.274297 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527006 2.530085 0.000000 14 C 1.531157 3.906225 3.070553 0.000000 15 C 1.505916 2.910923 3.876381 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814838 4.491104 17 C 3.574818 3.638274 1.397084 3.634971 4.922863 18 C 3.676253 4.457492 5.915105 4.280831 2.221027 19 C 4.438874 4.407601 2.451923 4.834525 5.829649 20 C 4.749214 4.804649 2.442783 4.687745 6.175916 21 C 4.910040 2.533988 3.634466 6.129085 5.439308 22 C 3.914219 4.586007 6.197348 4.757939 2.438770 23 C 5.074128 5.089102 2.797995 5.178463 6.532461 24 C 4.942932 5.584265 7.054905 5.333704 3.585189 25 C 5.644457 3.479007 4.239413 6.575180 6.147391 26 C 6.174396 6.688636 8.337759 6.626534 4.732203 27 C 5.224117 5.879777 7.088033 5.358399 4.123976 28 C 7.366481 7.826633 9.445930 7.698512 5.979959 29 C 6.587028 7.145000 8.358284 6.633218 5.509672 30 C 7.549175 8.031757 9.460641 7.706562 6.310351 31 C 8.923594 9.356315 10.761251 9.011721 7.720725 32 H 1.094140 2.814854 2.634798 2.149553 2.107356 33 H 2.795894 1.092971 3.466942 4.150201 2.577933 34 H 2.768170 1.089816 2.828858 4.236816 3.133909 35 H 2.167550 4.191155 3.542748 1.090972 2.748347 36 H 2.172171 4.239805 2.696163 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718951 38 H 3.222967 2.410525 2.732879 3.787451 3.751571 39 H 3.767039 3.870681 2.131130 3.654322 4.951823 40 H 5.147833 5.092879 3.427757 5.607734 6.468711 41 H 5.633868 5.711215 3.427796 5.397230 7.034109 42 H 5.103304 2.873507 3.943816 6.408263 5.626383 43 H 4.947948 5.465532 7.199442 5.796877 3.498535 44 H 6.490810 4.462057 5.036966 7.289591 6.982591 45 H 6.362582 6.833704 8.594226 6.948795 4.863917 46 H 4.571322 5.317837 6.258440 4.576922 3.717020 47 H 8.305935 8.710405 10.422282 8.681975 6.876317 48 H 7.049435 7.600224 8.617968 6.949422 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648150 6.826300 0.000000 19 C 1.385343 2.783685 8.007246 0.000000 20 C 2.759401 1.391805 8.161027 2.425656 0.000000 21 C 3.782370 4.309048 6.828264 4.544221 4.997718 22 C 6.662789 7.301174 1.373794 8.015699 8.567357 23 C 2.368734 2.386257 8.655555 1.387120 1.386284 24 C 7.925618 7.810050 1.470282 9.276373 9.178205 25 C 4.912534 4.341976 7.251130 5.585457 5.076440 26 C 9.126999 9.158045 2.511220 10.493985 10.524774 27 C 8.142650 7.608408 2.482821 9.441227 8.976452 28 C 10.326765 10.156553 3.780606 11.685639 11.535627 29 C 9.464176 8.777850 3.762843 10.745962 10.135721 30 C 10.483969 9.991992 4.273869 11.806132 11.364947 31 C 11.830734 11.211219 5.702409 13.138367 12.574318 32 H 2.737850 3.859104 4.307597 3.969866 4.826639 33 H 4.140044 4.492534 3.632634 5.471896 5.749119 34 H 2.893291 4.121993 4.799228 4.169379 5.116497 35 H 4.550611 3.846183 4.098476 5.568723 4.994165 36 H 3.347453 3.009943 5.347788 4.129455 3.849080 37 H 4.527764 4.636980 4.296860 5.489774 5.580047 38 H 4.022890 2.899623 4.939127 5.077610 4.220349 39 H 3.352806 1.084095 6.620290 3.867722 2.148174 40 H 2.152979 3.867071 8.657551 1.083442 3.411898 41 H 3.843479 2.165798 8.929878 3.401673 1.084156 42 H 3.715683 4.803229 7.103195 4.406092 5.371590 43 H 7.581585 8.340990 2.220599 8.923551 9.593707 44 H 5.798800 4.892126 7.953618 6.368394 5.533186 45 H 9.239623 9.540165 2.745861 10.611024 10.882781 46 H 7.393655 6.663119 2.671015 8.644875 8.016445 47 H 11.250680 11.179928 4.655730 12.619313 12.558677 48 H 9.812802 8.870142 4.630147 11.038657 10.193126 21 22 23 24 25 21 C 0.000000 22 C 6.876662 0.000000 23 C 5.078189 8.854899 0.000000 24 C 7.824574 2.538565 9.812295 0.000000 25 C 2.091044 7.662754 5.632868 7.947951 0.000000 26 C 8.829377 3.025450 11.106023 1.403795 9.023740 27 C 8.036818 3.778160 9.784874 1.403226 7.812162 28 C 9.876182 4.409444 12.213777 2.425971 9.857499 29 C 9.171610 4.960038 11.020387 2.426864 8.756668 30 C 10.036645 5.219097 12.180701 2.803779 9.740234 31 C 11.265840 6.624003 13.452529 4.232337 10.820476 32 H 4.950259 4.211220 4.844605 5.688425 6.038152 33 H 3.198082 3.824771 6.131998 4.665066 3.871317 34 H 2.646750 4.615213 5.107986 6.066468 4.137748 35 H 6.410846 4.871560 5.727252 4.901601 6.527968 36 H 6.153634 5.781591 4.315877 6.398569 6.582418 37 H 7.009738 4.634215 5.932768 5.355347 7.593266 38 H 3.677089 5.671049 5.124260 5.635889 3.138827 39 H 4.687620 7.285945 3.372894 7.435122 4.276391 40 H 5.058651 8.515406 2.162745 9.990317 6.336678 41 H 5.779248 9.440001 2.145544 9.850809 5.539169 42 H 1.081145 6.945189 5.176071 8.214192 3.150664 43 H 7.614921 1.080595 9.826306 2.948790 8.471279 44 H 3.136799 8.480348 6.223307 8.509465 1.081494 45 H 8.945844 2.727643 11.342276 2.165853 9.366160 46 H 7.472721 4.044676 8.889734 2.147374 7.147947 47 H 10.705011 5.068022 13.198556 3.408812 10.745016 48 H 9.527960 5.902218 11.180870 3.410001 8.893637 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789009 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141346 8.078519 7.520931 8.394569 33 H 5.708460 5.023710 6.822074 6.258294 7.064829 34 H 7.066126 6.560700 8.293984 7.866563 8.653618 35 H 6.255857 4.669003 7.193447 5.858950 7.028336 36 H 7.707178 6.350305 8.764367 7.592851 8.719460 37 H 6.542117 5.514614 7.633474 6.769583 7.737464 38 H 6.934656 5.331802 7.797827 6.407188 7.572417 39 H 8.812586 7.055121 9.703368 8.132243 9.405395 40 H 11.149427 10.262811 12.389801 11.594989 12.599698 41 H 11.223678 9.517506 12.161551 10.599220 11.882325 42 H 9.151792 8.583915 10.278346 9.774395 10.567554 43 H 2.916968 4.325222 4.253999 5.325393 5.300532 44 H 9.582623 8.226045 10.304289 9.050175 10.063712 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384775 3.251650 0.000000 34 H 10.016937 2.606220 1.778850 0.000000 35 H 8.269239 3.059450 4.266818 4.749617 0.000000 36 H 9.998143 2.496747 4.716831 4.526857 1.776020 37 H 9.045001 2.473780 4.854939 4.877592 1.774120 38 H 8.742489 4.034329 2.601249 3.460971 3.493047 39 H 10.555987 4.319697 4.530222 4.581099 3.546430 40 H 13.958607 4.494192 6.149632 4.650787 6.437664 41 H 13.028850 5.806655 6.602043 6.115930 5.556296 42 H 11.842545 4.914954 3.580114 2.546625 6.846562 43 H 6.634819 5.143026 4.667078 5.398037 5.927123 44 H 11.047468 6.969085 4.766397 5.189974 7.122485 45 H 4.580812 6.844862 5.865894 7.050693 6.737465 46 H 4.596482 5.573979 4.588126 6.089730 3.781779 47 H 2.676233 8.956400 7.684966 9.113125 8.222541 48 H 2.676185 8.049026 6.780311 8.413762 6.059082 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990469 4.822311 0.000000 39 H 3.172059 4.712607 2.411791 0.000000 40 H 4.930486 6.132244 6.056359 4.951074 0.000000 41 H 4.521865 6.288922 4.768182 2.498500 4.300606 42 H 6.420141 7.187044 4.508410 5.357729 4.702288 43 H 6.815457 5.592493 6.667502 8.347240 9.355079 44 H 7.266481 8.339000 3.662841 4.660632 7.154875 45 H 8.032681 6.783822 7.431918 9.306717 11.177770 46 H 5.499964 4.866949 4.470341 6.054639 9.518160 47 H 9.758746 8.563455 8.810117 10.753472 13.285549 48 H 7.825657 7.159824 6.524703 8.119433 11.945088 41 42 43 44 45 41 H 0.000000 42 H 6.242885 0.000000 43 H 10.485528 7.610383 0.000000 44 H 5.806688 4.167878 9.291143 0.000000 45 H 11.654254 9.146151 2.249352 10.006727 0.000000 46 H 8.509527 8.080163 4.798975 7.538688 4.298494 47 H 13.207005 11.060147 4.700286 11.197290 2.451451 48 H 10.551820 10.217243 6.348167 9.072570 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741421 0.0622866 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2527412412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 995. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1636 1437. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000497 -0.000003183 -0.000002040 2 9 0.000000324 -0.000002357 -0.000000595 3 9 -0.000000123 0.000001446 -0.000000244 4 8 -0.000000255 0.000001473 0.000000654 5 7 -0.000000361 -0.000001045 0.000003339 6 7 -0.000000109 -0.000000321 -0.000001323 7 7 0.000000152 0.000000477 0.000003388 8 7 0.000000141 -0.000001583 0.000005460 9 7 -0.000000313 0.000002387 0.000000004 10 6 0.000000011 0.000000044 0.000000030 11 6 0.000000175 -0.000000411 -0.000001678 12 6 0.000000251 -0.000001575 0.000001208 13 6 0.000000006 0.000000443 0.000000150 14 6 -0.000000037 0.000001165 -0.000002819 15 6 0.000000191 -0.000000959 -0.000001822 16 6 0.000000061 -0.000000685 -0.000000724 17 6 -0.000000252 0.000002011 0.000000320 18 6 0.000000360 -0.000001205 -0.000001479 19 6 -0.000000028 -0.000000469 -0.000000641 20 6 -0.000000279 0.000002362 0.000000254 21 6 -0.000000115 -0.000001518 0.000003761 22 6 0.000000322 -0.000002766 -0.000001798 23 6 -0.000000126 0.000001040 0.000000055 24 6 0.000000085 -0.000000438 -0.000001237 25 6 -0.000000424 0.000000439 0.000005145 26 6 0.000000138 -0.000001350 -0.000001283 27 6 -0.000000103 0.000001191 -0.000000639 28 6 0.000000111 -0.000000581 -0.000001081 29 6 -0.000000190 0.000001932 -0.000000391 30 6 -0.000000079 0.000001036 -0.000000572 31 6 -0.000000182 0.000001804 -0.000000259 32 1 0.000000256 -0.000001373 -0.000002124 33 1 0.000000163 -0.000001464 0.000001434 34 1 0.000000250 -0.000002478 0.000000870 35 1 -0.000000175 0.000002053 -0.000002426 36 1 -0.000000083 0.000001567 -0.000002921 37 1 0.000000072 0.000000711 -0.000004115 38 1 -0.000000260 0.000001552 0.000001838 39 1 -0.000000361 0.000002980 0.000000630 40 1 0.000000245 -0.000001434 -0.000000850 41 1 -0.000000441 0.000003587 0.000000521 42 1 0.000000315 -0.000003014 0.000003276 43 1 0.000000549 -0.000003801 -0.000001981 44 1 -0.000000333 0.000001188 0.000006061 45 1 0.000000341 -0.000002649 -0.000001545 46 1 -0.000000207 0.000001891 -0.000000660 47 1 0.000000193 -0.000001329 -0.000001054 48 1 -0.000000371 0.000003211 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006061 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000452 RMS 0.000000074 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 100 DE= 2.41D-11 DEPred=-7.95D-12 R=-3.03D+00 Trust test=-3.03D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00028 0.00195 0.00331 0.00367 0.00513 Eigenvalues --- 0.00531 0.00986 0.01256 0.01374 0.01485 Eigenvalues --- 0.01759 0.01820 0.01854 0.01957 0.02061 Eigenvalues --- 0.02107 0.02129 0.02151 0.02164 0.02170 Eigenvalues --- 0.02180 0.02192 0.02197 0.02226 0.02235 Eigenvalues --- 0.02244 0.02261 0.02268 0.02292 0.02322 Eigenvalues --- 0.02454 0.02505 0.02924 0.03788 0.04309 Eigenvalues --- 0.04771 0.04924 0.05218 0.05552 0.05596 Eigenvalues --- 0.05665 0.05845 0.06020 0.06270 0.06703 Eigenvalues --- 0.06848 0.07964 0.08910 0.09285 0.12415 Eigenvalues --- 0.13498 0.14706 0.14968 0.15869 0.15916 Eigenvalues --- 0.15976 0.16000 0.16007 0.16008 0.16011 Eigenvalues --- 0.16061 0.16121 0.16256 0.16395 0.17170 Eigenvalues --- 0.17836 0.18442 0.19745 0.20612 0.21706 Eigenvalues --- 0.22414 0.22537 0.22945 0.23475 0.23902 Eigenvalues --- 0.23967 0.24248 0.24591 0.24787 0.24973 Eigenvalues --- 0.25090 0.25818 0.25977 0.26267 0.27139 Eigenvalues --- 0.27642 0.28769 0.29328 0.30387 0.31695 Eigenvalues --- 0.32155 0.32859 0.33714 0.34373 0.34435 Eigenvalues --- 0.34509 0.34548 0.34632 0.34828 0.35191 Eigenvalues --- 0.35385 0.35396 0.35457 0.35482 0.35526 Eigenvalues --- 0.35602 0.35637 0.35891 0.36013 0.36389 Eigenvalues --- 0.38278 0.40822 0.41250 0.41782 0.42187 Eigenvalues --- 0.42840 0.43289 0.44639 0.45309 0.45566 Eigenvalues --- 0.46333 0.47034 0.47079 0.47537 0.47619 Eigenvalues --- 0.47699 0.48490 0.49883 0.51482 0.51954 Eigenvalues --- 0.53288 0.54652 0.55465 0.56602 0.61071 Eigenvalues --- 0.62449 0.65504 1.25299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-9.34720317D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12305 0.87695 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 0.00000 2.60333 R12 2.50141 0.00000 -0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 -0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04852 0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 0.00000 2.69958 A1 1.56321 0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 0.00000 1.79182 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 0.00000 -0.00000 1.92571 A15 1.94263 0.00000 -0.00000 0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 -0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 -0.00000 0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 -0.00000 0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09188 0.00000 -0.00000 0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 0.00000 -0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 0.00000 0.00000 2.10215 A71 2.07100 0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 -0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 0.00000 2.09624 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80482 0.00000 0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72556 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 -0.00000 0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 -0.00000 0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00001 0.00000 -0.00000 2.12778 D14 -2.06823 0.00000 -0.00001 0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00001 0.00000 -0.00000 -0.01046 D16 -0.00372 0.00000 0.00000 -0.00000 0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 -0.00000 0.00000 0.03300 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 0.00000 0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 -0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00001 0.00001 -0.00000 -0.92453 D31 1.24660 -0.00000 -0.00001 0.00001 -0.00000 1.24660 D32 -2.98884 -0.00000 -0.00001 0.00001 -0.00000 -2.98885 D33 -2.99463 -0.00000 -0.00001 0.00001 -0.00000 -2.99463 D34 -0.82350 -0.00000 -0.00001 0.00001 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00001 0.00001 -0.00000 1.22424 D36 1.17167 -0.00000 -0.00001 0.00001 -0.00000 1.17167 D37 -2.94038 0.00000 -0.00001 0.00001 -0.00000 -2.94038 D38 -0.89264 -0.00000 -0.00001 0.00001 -0.00000 -0.89264 D39 1.15747 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 -0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 0.00000 -3.05311 D47 1.13004 0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 0.00000 -0.00000 0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 -0.00000 0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 0.00000 -0.00000 -2.01309 D52 -0.98932 0.00000 -0.00000 0.00000 -0.00000 -0.98932 D53 2.15723 0.00000 -0.00000 0.00000 -0.00000 2.15723 D54 1.12786 -0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 -0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06324 -0.00000 -0.00000 0.00000 -0.00000 -3.06324 D57 -1.07253 0.00000 -0.00000 0.00000 -0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 -0.00000 0.00000 -0.00000 -1.02573 D63 1.92720 -0.00000 -0.00003 0.00001 -0.00001 1.92719 D64 -1.24573 -0.00000 -0.00003 0.00001 -0.00001 -1.24574 D65 -2.17265 -0.00000 -0.00003 0.00001 -0.00001 -2.17266 D66 0.93761 -0.00000 -0.00003 0.00001 -0.00001 0.93760 D67 -0.11050 -0.00000 -0.00003 0.00001 -0.00001 -0.11051 D68 2.99975 -0.00000 -0.00003 0.00001 -0.00001 2.99974 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 0.00000 0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 0.00000 0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 -0.00000 -0.00001 3.13867 D87 -3.14054 0.00000 0.00001 -0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12048 -0.00000 -0.00003 -0.00001 -0.00004 -3.12052 D90 0.02143 -0.00000 -0.00003 -0.00001 -0.00004 0.02139 D91 0.02000 -0.00000 -0.00004 -0.00001 -0.00004 0.01995 D92 -3.12128 -0.00000 -0.00004 -0.00001 -0.00004 -3.12132 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14086 0.00000 0.00000 -0.00000 0.00000 3.14086 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D102 0.00200 -0.00000 -0.00001 -0.00000 -0.00001 0.00199 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 -0.00000 -0.00001 -3.13992 D105 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00063 0.00000 0.00000 -0.00000 0.00000 0.00064 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 -0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.977008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713798 2.562424 2 9 0 -3.569247 -1.143956 1.731353 3 9 0 -7.010175 -1.112387 -1.438991 4 8 0 -0.873667 0.291264 -1.258021 5 7 0 -2.131460 2.040655 0.731689 6 7 0 1.550470 -1.017449 0.229472 7 7 0 -1.824190 2.743502 -0.380968 8 7 0 -3.485727 3.761326 0.752639 9 7 0 8.661930 0.927568 -1.671004 10 6 0 -1.561456 -0.209442 -0.138603 11 6 0 -0.886587 -1.561876 0.255934 12 6 0 -1.438696 0.801549 1.026232 13 6 0 -3.038261 -0.457415 -0.476343 14 6 0 -0.805194 -2.513047 -0.941183 15 6 0 0.478581 -1.382902 0.865905 16 6 0 -3.968997 -0.908059 0.461433 17 6 0 -3.519367 -0.241670 -1.770111 18 6 0 2.652343 -0.968161 1.054878 19 6 0 -5.304112 -1.135603 0.170114 20 6 0 -4.850934 -0.455912 -2.113843 21 6 0 -3.122951 2.659233 1.391452 22 6 0 2.404349 -1.315423 2.360718 23 6 0 -5.722301 -0.899858 -1.131287 24 6 0 3.949163 -0.565486 0.491105 25 6 0 -2.666635 3.762962 -0.324946 26 6 0 5.113454 -0.519687 1.274028 27 6 0 4.034985 -0.215417 -0.865039 28 6 0 6.325589 -0.136976 0.724158 29 6 0 5.242167 0.168910 -1.426829 30 6 0 6.397470 0.210542 -0.633508 31 6 0 7.645513 0.605721 -1.205345 32 1 0 -1.526746 -2.011921 1.020656 33 1 0 -0.380790 1.026749 1.183413 34 1 0 -1.859957 0.400831 1.948003 35 1 0 -0.152250 -2.099667 -1.711248 36 1 0 -1.796761 -2.677396 -1.370573 37 1 0 -0.403622 -3.479060 -0.624240 38 1 0 -1.072803 1.246454 -1.314455 39 1 0 -2.815692 0.097134 -2.521985 40 1 0 -5.988984 -1.484008 0.933928 41 1 0 -5.210755 -0.284931 -3.122152 42 1 0 -3.536279 2.282159 2.316573 43 1 0 3.087457 -1.360533 3.196789 44 1 0 -2.681028 4.529533 -1.087699 45 1 0 5.079869 -0.785941 2.325177 46 1 0 3.137075 -0.249152 -1.471460 47 1 0 7.218666 -0.105740 1.339030 48 1 0 5.296495 0.437595 -2.476492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753218 4.678896 0.000000 4 O 4.610607 4.273448 6.297597 0.000000 5 N 5.075409 3.634323 6.201241 2.932807 0.000000 6 N 2.562361 5.336961 8.722237 3.130782 4.812570 7 N 5.930091 4.755991 6.548414 2.772397 1.351449 8 N 7.155948 5.002665 6.401411 4.786120 2.189792 9 N 9.352613 12.863472 15.806015 9.565722 11.113467 10 C 3.861225 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392979 3.841130 12 C 3.672116 2.970090 6.386068 2.407791 1.449849 13 C 5.017566 2.372172 4.139056 2.420126 2.919243 14 C 3.916351 4.081280 6.380553 2.822983 5.029282 15 C 1.749924 4.146204 7.840102 3.023650 4.307095 16 C 5.229513 1.352089 3.591953 3.738444 3.484895 17 C 6.259356 3.616193 3.612967 2.746996 3.659821 18 C 2.537978 6.260727 9.980203 4.400954 5.660582 19 C 6.536790 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661055 21 C 5.958779 3.844342 6.111223 4.205504 1.342007 22 C 1.711966 6.009105 10.154422 5.140243 5.872866 23 C 7.497862 3.590255 1.341071 4.994406 5.001143 24 C 3.979085 7.641945 11.141430 5.201264 6.619957 25 C 7.072229 5.396381 6.623931 4.017220 2.090271 26 C 4.702262 8.717118 12.437610 6.550918 7.703133 27 C 4.977247 8.088743 11.096375 4.950355 6.757547 28 C 6.077374 9.996810 13.545229 7.479418 8.732915 29 C 6.294724 9.451918 12.319163 6.119387 7.907781 30 C 6.767011 10.332602 13.496810 7.298353 8.829253 31 C 8.191564 11.724180 14.757903 8.525144 10.069773 32 H 2.767124 2.330292 6.076762 3.305078 4.107621 33 H 3.270271 3.895954 7.443229 2.597010 2.072897 34 H 3.416082 2.314082 6.347150 3.356093 2.059650 35 H 4.385224 4.943758 6.933973 2.538189 5.198795 36 H 4.784490 3.887812 5.443678 3.110902 5.176053 37 H 3.821729 4.585053 7.064808 3.852008 5.940642 38 H 5.207867 4.606868 6.389995 0.977358 2.436844 39 H 6.469665 4.494333 4.497723 2.325243 3.851213 40 H 6.938360 2.570340 2.609920 5.841463 5.229210 41 H 8.360995 5.195092 2.599159 4.755767 5.453668 42 H 5.866377 3.475893 6.139638 4.881689 2.131596 43 H 2.446067 6.819539 11.113694 6.185811 6.699394 44 H 8.005360 6.397223 7.120125 4.610693 3.131567 45 H 4.432917 8.676867 12.666677 7.031662 7.907725 46 H 4.909959 7.485548 10.183954 4.052611 6.152604 47 H 6.775319 10.844855 14.532401 8.508122 9.612530 48 H 7.118627 9.940254 12.447208 6.291024 8.248439 6 7 8 9 10 6 N 0.000000 7 N 5.089766 0.000000 8 N 6.962304 2.254271 0.000000 9 N 7.613656 10.720098 12.707076 0.000000 10 C 3.236114 2.974499 4.501570 10.399935 0.000000 11 C 2.497268 4.452080 5.944638 10.054084 1.562109 12 C 3.588689 2.428991 3.609082 10.455314 1.547260 13 C 4.676352 3.424753 4.416832 11.842291 1.535094 14 C 3.025954 5.383632 7.030082 10.099352 2.553951 15 C 1.299056 4.887192 6.495510 8.873633 2.558866 16 C 5.525422 4.317839 4.703351 12.940522 2.577666 17 C 5.504853 3.703321 4.731741 12.237685 2.548779 18 C 1.377625 5.989778 7.754695 6.865810 4.444789 19 C 6.855857 5.240325 5.256023 14.237160 3.867889 20 C 6.839913 4.732893 5.278788 13.590717 3.844865 21 C 6.058800 2.198944 1.324499 12.298809 3.606748 22 C 2.315191 6.470877 7.940547 7.774517 4.816368 23 C 7.399911 5.388165 5.502553 14.509889 4.332982 24 C 2.454883 6.711298 8.606236 5.395748 5.557897 25 C 6.398725 1.323689 1.353553 11.755327 4.127486 26 C 3.746161 7.843361 9.620022 4.833160 6.829802 27 C 2.830905 6.581751 8.659819 4.833696 5.643393 28 C 4.880749 8.714203 10.557437 3.511202 7.934423 29 C 4.216564 7.593138 9.686675 3.511404 6.934837 30 C 5.074062 8.606703 10.592782 2.591969 7.985349 31 C 6.468612 9.742945 11.734396 1.163411 9.304338 32 H 3.329294 4.966595 6.102444 10.940509 2.143366 33 H 2.969598 2.734580 4.159821 9.483054 2.160987 34 H 4.073804 3.303558 3.919815 11.139334 2.194416 35 H 2.799436 5.293515 7.178722 9.319632 2.834082 36 H 4.064421 5.510553 6.986972 11.066627 2.768378 37 H 3.256813 6.387290 7.988640 10.134018 3.502403 38 H 3.793485 1.917584 4.052118 9.746478 1.934177 39 H 5.279789 3.545461 4.959679 11.539046 2.710647 40 H 7.586652 6.078347 5.814868 15.074834 4.730523 41 H 7.581828 5.306064 5.861905 14.000977 4.714302 42 H 6.412364 3.228129 2.153226 12.904727 4.016950 43 H 3.359316 7.332647 8.684126 7.746325 5.836286 44 H 7.099966 2.103223 2.150471 11.915414 4.961059 45 H 4.111233 8.212565 9.824457 5.633536 7.107022 46 H 2.449646 5.895701 8.055561 5.652301 4.884084 47 H 5.847289 9.635861 11.396582 3.494429 8.904195 48 H 4.844801 7.772553 9.929849 3.495001 7.274330 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814835 4.491105 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457498 5.915106 4.280829 2.221027 19 C 4.438874 4.407601 2.451923 4.834521 5.829651 20 C 4.749215 4.804648 2.442783 4.687744 6.175916 21 C 4.910040 2.533988 3.634464 6.129084 5.439310 22 C 3.914220 4.586002 6.197346 4.757943 2.438770 23 C 5.074128 5.089101 2.797995 5.178461 6.532461 24 C 4.942932 5.584279 7.054908 5.333700 3.585189 25 C 5.644457 3.479007 4.239412 6.575181 6.147392 26 C 6.174396 6.688627 8.337754 6.626541 4.732203 27 C 5.224117 5.879822 7.088050 5.358380 4.123977 28 C 7.366482 7.826633 9.445929 7.698515 5.979959 29 C 6.587029 7.145045 8.358302 6.633199 5.509673 30 C 7.549176 8.031781 9.460649 7.706554 6.310352 31 C 8.923595 9.356342 10.761261 9.011712 7.720726 32 H 1.094140 2.814853 2.634800 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150203 2.577935 34 H 2.768170 1.089816 2.828859 4.236816 3.133911 35 H 2.167550 4.191156 3.542745 1.090972 2.748348 36 H 2.172171 4.239804 2.696161 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732879 3.787453 3.751569 39 H 3.767040 3.870680 2.131130 3.654324 4.951822 40 H 5.147833 5.092879 3.427757 5.607730 6.468713 41 H 5.633869 5.711214 3.427796 5.397230 7.034109 42 H 5.103303 2.873507 3.943813 6.408260 5.626385 43 H 4.947948 5.465526 7.199440 5.796881 3.498535 44 H 6.490811 4.462057 5.036965 7.289592 6.982591 45 H 6.362582 6.833672 8.594213 6.948811 4.863917 46 H 4.571323 5.317905 6.258467 4.576888 3.717022 47 H 8.305936 8.710392 10.422275 8.681984 6.876317 48 H 7.049436 7.600285 8.617993 6.949394 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648152 6.826299 0.000000 19 C 1.385343 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782367 4.309044 6.828271 4.544218 4.997714 22 C 6.662789 7.301171 1.373794 8.015700 8.567355 23 C 2.368734 2.386257 8.655556 1.387120 1.386284 24 C 7.925622 7.810051 1.470282 9.276377 9.178206 25 C 4.912533 4.341973 7.251136 5.585456 5.076437 26 C 9.126996 9.158039 2.511219 10.493982 10.524768 27 C 8.142665 7.608421 2.482822 9.441240 8.976463 28 C 10.326765 10.156549 3.780605 11.685639 11.535624 29 C 9.464193 8.777865 3.762844 10.745976 10.135733 30 C 10.483978 9.991997 4.273870 11.806140 11.364952 31 C 11.830745 11.211226 5.702409 13.138375 12.574324 32 H 2.737852 3.859107 4.307596 3.969868 4.826642 33 H 4.140044 4.492533 3.632642 5.471896 5.749118 34 H 2.893291 4.121992 4.799235 4.169380 5.116497 35 H 4.550607 3.846179 4.098475 5.568719 4.994161 36 H 3.347448 3.009944 5.347787 4.129450 3.849080 37 H 4.527762 4.636980 4.296857 5.489772 5.580047 38 H 4.022890 2.899623 4.939126 5.077610 4.220348 39 H 3.352806 1.084095 6.620288 3.867722 2.148174 40 H 2.152979 3.867071 8.657555 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715680 4.803226 7.103203 4.406088 5.371585 43 H 7.581586 8.340987 2.220599 8.923552 9.593705 44 H 5.798799 4.892123 7.953623 6.368393 5.533183 45 H 9.239612 9.540151 2.745860 10.611015 10.882769 46 H 7.393679 6.663143 2.671016 8.644895 8.016463 47 H 11.250676 11.179919 4.655730 12.619309 12.558670 48 H 9.812825 8.870164 4.630147 11.038676 10.193144 21 22 23 24 25 21 C 0.000000 22 C 6.876657 0.000000 23 C 5.078185 8.854899 0.000000 24 C 7.824592 2.538564 9.812297 0.000000 25 C 2.091044 7.662745 5.632866 7.947968 0.000000 26 C 8.829365 3.025449 11.106019 1.403795 9.023723 27 C 8.036878 3.778161 9.784885 1.403225 7.812228 28 C 9.876182 4.409443 12.213775 2.425971 9.857496 29 C 9.171675 4.960038 11.020398 2.426864 8.756741 30 C 10.036680 5.219097 12.180707 2.803779 9.740272 31 C 11.265882 6.624003 13.452536 4.232337 10.820521 32 H 4.950257 4.211220 4.844609 5.688424 6.038151 33 H 3.198082 3.824764 6.131997 4.665083 3.871317 34 H 2.646750 4.615210 5.107987 6.066481 4.137748 35 H 6.410845 4.871564 5.727248 4.901597 6.527969 36 H 6.153631 5.781593 4.315874 6.398566 6.582418 37 H 7.009737 4.634220 5.932767 5.355338 7.593267 38 H 3.677089 5.671040 5.124260 5.635895 3.138828 39 H 4.687617 7.285941 3.372894 7.435122 4.276388 40 H 5.058648 8.515408 2.162745 9.990322 6.336676 41 H 5.779243 9.439999 2.145544 9.850809 5.539165 42 H 1.081145 6.945186 5.176066 8.214211 3.150664 43 H 7.614914 1.080595 9.826306 2.948789 8.471268 44 H 3.136799 8.480339 6.223305 8.509482 1.081494 45 H 8.945800 2.727641 11.342267 2.165853 9.366109 46 H 7.472810 4.044677 8.889751 2.147374 7.148049 47 H 10.704993 5.068021 13.198550 3.408812 10.744992 48 H 9.528050 5.902219 11.180887 3.410001 8.893743 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520930 8.394569 33 H 5.708449 5.023764 6.822074 6.258347 7.064857 34 H 7.066120 6.560740 8.293985 7.866603 8.653641 35 H 6.255865 4.668982 7.193452 5.858931 7.028329 36 H 7.707184 6.350288 8.764371 7.592834 8.719453 37 H 6.542128 5.514579 7.633478 6.769548 7.737448 38 H 6.934643 5.331842 7.797821 6.407229 7.572435 39 H 8.812578 7.055134 9.703363 8.132258 9.405400 40 H 11.149426 10.262823 12.389802 11.595002 12.599706 41 H 11.223671 9.517515 12.161546 10.599230 11.882328 42 H 9.151782 8.583972 10.278348 9.774457 10.567589 43 H 2.916967 4.325222 4.253997 5.325393 5.300531 44 H 9.582605 8.226114 10.304284 9.050252 10.063751 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384806 3.251649 0.000000 34 H 10.016963 2.606218 1.778850 0.000000 35 H 8.269230 3.059450 4.266821 4.749618 0.000000 36 H 9.998135 2.496746 4.716832 4.526856 1.776020 37 H 9.044982 2.473780 4.854941 4.877592 1.774120 38 H 8.742510 4.034329 2.601248 3.460971 3.493048 39 H 10.555994 4.319700 4.530221 4.581098 3.546428 40 H 13.958616 4.494194 6.149632 4.650788 6.437659 41 H 13.028854 5.806658 6.602041 6.115930 5.556293 42 H 11.842586 4.914951 3.580114 2.546624 6.846560 43 H 6.634818 5.143026 4.667069 5.398034 5.927127 44 H 11.047515 6.969085 4.766396 5.189974 7.122487 45 H 4.580812 6.844864 5.865857 7.050665 6.737483 46 H 4.596481 5.573977 4.588208 6.089789 3.781741 47 H 2.676233 8.956401 7.684952 9.113115 8.222551 48 H 2.676185 8.049024 6.780382 8.413817 6.059053 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990472 4.822311 0.000000 39 H 3.172063 4.712609 2.411789 0.000000 40 H 4.930480 6.132241 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300607 42 H 6.420136 7.187042 4.508410 5.357726 4.702284 43 H 6.815460 5.592499 6.667493 8.347235 9.355082 44 H 7.266482 8.339001 3.662842 4.660630 7.154874 45 H 8.032697 6.783851 7.431886 9.306701 11.177763 46 H 5.499935 4.866891 4.470409 6.054663 9.518178 47 H 9.758755 8.563469 8.810101 10.753462 13.285547 48 H 7.825631 7.159774 6.524764 8.119456 11.945106 41 42 43 44 45 41 H 0.000000 42 H 6.242880 0.000000 43 H 10.485526 7.610378 0.000000 44 H 5.806684 4.167878 9.291131 0.000000 45 H 11.654242 9.146110 2.249349 10.006673 0.000000 46 H 8.509543 8.080247 4.798976 7.538794 4.298494 47 H 13.206997 11.060131 4.700284 11.197264 2.451451 48 H 10.551835 10.217328 6.348167 9.072683 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741425 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2523018990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1636 1437. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3386 3171. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000472 -0.000003162 -0.000002038 2 9 0.000000294 -0.000002313 -0.000000778 3 9 -0.000000157 0.000001440 -0.000000235 4 8 -0.000000252 0.000001509 0.000000625 5 7 0.000000075 -0.000001025 0.000002803 6 7 0.000000000 -0.000000241 -0.000001328 7 7 -0.000000220 0.000000395 0.000003792 8 7 -0.000000014 -0.000001061 0.000005155 9 7 -0.000000292 0.000002411 0.000000001 10 6 0.000000038 0.000000105 0.000000045 11 6 0.000000178 -0.000000406 -0.000001674 12 6 0.000000106 -0.000001350 0.000001284 13 6 -0.000000019 0.000000420 0.000000067 14 6 -0.000000036 0.000001124 -0.000002832 15 6 0.000000193 -0.000001020 -0.000001752 16 6 0.000000183 -0.000000760 -0.000000376 17 6 -0.000000306 0.000002005 0.000000254 18 6 0.000000277 -0.000001214 -0.000001430 19 6 -0.000000031 -0.000000470 -0.000000590 20 6 -0.000000244 0.000002363 0.000000263 21 6 0.000000048 -0.000001833 0.000003869 22 6 0.000000367 -0.000002795 -0.000001879 23 6 -0.000000120 0.000001091 -0.000000108 24 6 0.000000054 -0.000000464 -0.000001160 25 6 -0.000000221 0.000000193 0.000005175 26 6 0.000000217 -0.000001360 -0.000001284 27 6 -0.000000120 0.000001203 -0.000000683 28 6 0.000000116 -0.000000607 -0.000001115 29 6 -0.000000136 0.000001985 -0.000000399 30 6 -0.000000065 0.000001037 -0.000000514 31 6 -0.000000252 0.000001777 -0.000000239 32 1 0.000000216 -0.000001361 -0.000002120 33 1 0.000000138 -0.000001502 0.000001431 34 1 0.000000250 -0.000002520 0.000000894 35 1 -0.000000160 0.000002070 -0.000002438 36 1 -0.000000103 0.000001571 -0.000002924 37 1 0.000000071 0.000000710 -0.000004103 38 1 -0.000000239 0.000001520 0.000001826 39 1 -0.000000368 0.000002951 0.000000644 40 1 0.000000215 -0.000001434 -0.000000828 41 1 -0.000000434 0.000003574 0.000000544 42 1 0.000000209 -0.000003057 0.000003482 43 1 0.000000523 -0.000003810 -0.000002015 44 1 -0.000000365 0.000001183 0.000006091 45 1 0.000000343 -0.000002686 -0.000001579 46 1 -0.000000226 0.000001925 -0.000000659 47 1 0.000000184 -0.000001361 -0.000001072 48 1 -0.000000388 0.000003252 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006091 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000024 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 101 DE= -4.00D-11 DEPred=-3.98D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 9.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 Eigenvalues --- 0.00051 0.00199 0.00299 0.00349 0.00505 Eigenvalues --- 0.00523 0.00988 0.01249 0.01374 0.01482 Eigenvalues --- 0.01755 0.01818 0.01832 0.01956 0.02061 Eigenvalues --- 0.02107 0.02129 0.02151 0.02163 0.02170 Eigenvalues --- 0.02180 0.02192 0.02197 0.02226 0.02234 Eigenvalues --- 0.02244 0.02261 0.02268 0.02292 0.02317 Eigenvalues --- 0.02452 0.02504 0.02919 0.03780 0.04174 Eigenvalues --- 0.04763 0.04908 0.05192 0.05546 0.05593 Eigenvalues --- 0.05665 0.05848 0.06020 0.06263 0.06699 Eigenvalues --- 0.06850 0.07945 0.08909 0.09267 0.12333 Eigenvalues --- 0.13525 0.14674 0.14911 0.15869 0.15915 Eigenvalues --- 0.15968 0.16000 0.16007 0.16007 0.16011 Eigenvalues --- 0.16058 0.16109 0.16265 0.16393 0.17163 Eigenvalues --- 0.17762 0.18361 0.19759 0.20601 0.21709 Eigenvalues --- 0.22363 0.22499 0.22826 0.23458 0.23890 Eigenvalues --- 0.23973 0.24247 0.24589 0.24782 0.24972 Eigenvalues --- 0.25081 0.25809 0.25986 0.26262 0.27145 Eigenvalues --- 0.27630 0.28779 0.29326 0.30338 0.31709 Eigenvalues --- 0.32192 0.32770 0.33754 0.34341 0.34434 Eigenvalues --- 0.34508 0.34547 0.34581 0.34827 0.35167 Eigenvalues --- 0.35382 0.35395 0.35457 0.35482 0.35526 Eigenvalues --- 0.35603 0.35631 0.35888 0.36012 0.36365 Eigenvalues --- 0.38211 0.40804 0.41234 0.41741 0.42183 Eigenvalues --- 0.42810 0.43283 0.44587 0.45291 0.45552 Eigenvalues --- 0.46320 0.47030 0.47078 0.47536 0.47617 Eigenvalues --- 0.47699 0.48442 0.49818 0.51490 0.51920 Eigenvalues --- 0.53331 0.54653 0.55452 0.56577 0.61065 Eigenvalues --- 0.62448 0.65618 1.25281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-7.35710170D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76934 0.23066 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 -0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 -0.00000 0.00000 0.00000 1.86956 A3 2.09797 -0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 -0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 0.00000 -0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 -0.00000 0.00000 0.00000 1.92018 A19 1.89867 0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94532 0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 -0.00000 0.00000 0.00000 0.00000 1.90526 A27 2.14809 0.00000 -0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 -0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 -0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 0.00000 -0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 0.00000 2.07398 A74 2.09829 0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 -0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80482 -0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72555 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00000 -0.00000 -3.11946 D13 2.12778 0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 0.00000 0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 -0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03300 -0.00000 -0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 0.00000 0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00000 -0.00000 -0.82351 D35 1.22424 0.00000 0.00000 -0.00000 -0.00000 1.22423 D36 1.17167 -0.00000 0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00000 -0.00000 -2.94039 D38 -0.89264 0.00000 0.00000 -0.00000 -0.00000 -0.89265 D39 1.15748 -0.00000 -0.00000 -0.00000 -0.00000 1.15747 D40 -0.92716 -0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 0.00000 0.00000 -0.00001 -0.00001 1.92718 D64 -1.24574 0.00000 0.00000 -0.00001 -0.00001 -1.24575 D65 -2.17266 0.00000 0.00000 -0.00001 -0.00001 -2.17267 D66 0.93760 -0.00000 0.00000 -0.00001 -0.00001 0.93759 D67 -0.11051 0.00000 0.00000 -0.00001 -0.00001 -0.11052 D68 2.99974 -0.00000 0.00000 -0.00001 -0.00001 2.99973 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12052 0.00000 0.00001 0.00001 0.00001 -3.12051 D90 0.02139 0.00000 0.00001 0.00000 0.00001 0.02140 D91 0.01995 0.00000 0.00001 0.00001 0.00002 0.01997 D92 -3.12132 0.00000 0.00001 0.00000 0.00001 -3.12131 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14101 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 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 0.000011 0.000004 NO Predicted change in Energy=-1.911736D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713778 2.562431 2 9 0 -3.569250 -1.143962 1.731350 3 9 0 -7.010170 -1.112396 -1.439004 4 8 0 -0.873666 0.291270 -1.258014 5 7 0 -2.131469 2.040656 0.731693 6 7 0 1.550472 -1.017446 0.229474 7 7 0 -1.824195 2.743506 -0.380961 8 7 0 -3.485742 3.761323 0.752639 9 7 0 8.661935 0.927546 -1.671014 10 6 0 -1.561456 -0.209438 -0.138599 11 6 0 -0.886585 -1.561871 0.255939 12 6 0 -1.438703 0.801552 1.026237 13 6 0 -3.038260 -0.457415 -0.476342 14 6 0 -0.805191 -2.513043 -0.941178 15 6 0 0.478583 -1.382893 0.865909 16 6 0 -3.968997 -0.908063 0.461429 17 6 0 -3.519363 -0.241668 -1.770111 18 6 0 2.652345 -0.968154 1.054880 19 6 0 -5.304112 -1.135611 0.170106 20 6 0 -4.850928 -0.455913 -2.113847 21 6 0 -3.122967 2.659230 1.391451 22 6 0 2.404350 -1.315406 2.360722 23 6 0 -5.722297 -0.899864 -1.131295 24 6 0 3.949166 -0.565485 0.491104 25 6 0 -2.666644 3.762964 -0.324942 26 6 0 5.113460 -0.519699 1.274023 27 6 0 4.034985 -0.215409 -0.865039 28 6 0 6.325595 -0.136993 0.724150 29 6 0 5.242168 0.168913 -1.426831 30 6 0 6.397474 0.210532 -0.633514 31 6 0 7.645518 0.605704 -1.205354 32 1 0 -1.526742 -2.011917 1.020662 33 1 0 -0.380799 1.026755 1.183422 34 1 0 -1.859966 0.400832 1.948007 35 1 0 -0.152249 -2.099660 -1.711244 36 1 0 -1.796757 -2.677395 -1.370566 37 1 0 -0.403614 -3.479054 -0.624235 38 1 0 -1.072803 1.246461 -1.314446 39 1 0 -2.815687 0.097139 -2.521983 40 1 0 -5.988984 -1.484019 0.933918 41 1 0 -5.210747 -0.284931 -3.122158 42 1 0 -3.536299 2.282152 2.316569 43 1 0 3.087458 -1.360509 3.196793 44 1 0 -2.681035 4.529536 -1.087693 45 1 0 5.079878 -0.785961 2.325170 46 1 0 3.137073 -0.249134 -1.471456 47 1 0 7.218676 -0.105768 1.339019 48 1 0 5.296494 0.437603 -2.476492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753221 4.678896 0.000000 4 O 4.610601 4.273448 6.297596 0.000000 5 N 5.075403 3.634325 6.201240 2.932806 0.000000 6 N 2.562361 5.336965 8.722237 3.130783 4.812577 7 N 5.930083 4.755995 6.548418 2.772397 1.351449 8 N 7.155942 5.002666 6.401408 4.786118 2.189792 9 N 9.352613 12.863481 15.806014 9.565726 11.113487 10 C 3.861221 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672110 2.970091 6.386067 2.407791 1.449849 13 C 5.017565 2.372172 4.139056 2.420126 2.919243 14 C 3.916354 4.081276 6.380549 2.822985 5.029282 15 C 1.749924 4.146207 7.840103 3.023648 4.307096 16 C 5.229515 1.352089 3.591953 3.738443 3.484896 17 C 6.259355 3.616193 3.612967 2.746995 3.659819 18 C 2.537978 6.260732 9.980204 4.400952 5.660589 19 C 6.536793 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661053 21 C 5.958774 3.844342 6.111218 4.205502 1.342007 22 C 1.711966 6.009110 10.154424 5.140238 5.872865 23 C 7.497865 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641952 11.141430 5.201264 6.619968 25 C 7.072221 5.396384 6.623933 4.017219 2.090271 26 C 4.702262 8.717127 12.437613 6.550921 7.703151 27 C 4.977247 8.088747 11.096372 4.950354 6.757554 28 C 6.077374 9.996820 13.545231 7.479422 8.732935 29 C 6.294724 9.451923 12.319160 6.119387 7.907792 30 C 6.767011 10.332610 13.496810 7.298356 8.829270 31 C 8.191564 11.724189 14.757902 8.525148 10.069793 32 H 2.767125 2.330292 6.076765 3.305078 4.107620 33 H 3.270261 3.895954 7.443228 2.597011 2.072897 34 H 3.416079 2.314083 6.347149 3.356093 2.059650 35 H 4.385227 4.943754 6.933966 2.538190 5.198795 36 H 4.784492 3.887805 5.443673 3.110907 5.176054 37 H 3.821735 4.585050 7.064807 3.852009 5.940642 38 H 5.207859 4.606869 6.389996 0.977358 2.436843 39 H 6.469663 4.494334 4.497723 2.325242 3.851210 40 H 6.938364 2.570340 2.609920 5.841463 5.229211 41 H 8.360996 5.195092 2.599159 4.755766 5.453666 42 H 5.866375 3.475892 6.139630 4.881687 2.131596 43 H 2.446067 6.819544 11.113697 6.185805 6.699392 44 H 8.005352 6.397227 7.120128 4.610693 3.131567 45 H 4.432917 8.676878 12.666682 7.031666 7.907747 46 H 4.909959 7.485550 10.183949 4.052607 6.152604 47 H 6.775319 10.844866 14.532404 8.508127 9.612554 48 H 7.118627 9.940257 12.447203 6.291024 8.248447 6 7 8 9 10 6 N 0.000000 7 N 5.089771 0.000000 8 N 6.962311 2.254271 0.000000 9 N 7.613656 10.720115 12.707102 0.000000 10 C 3.236117 2.974500 4.501569 10.399941 0.000000 11 C 2.497268 4.452081 5.944638 10.054083 1.562109 12 C 3.588697 2.428991 3.609082 10.455330 1.547260 13 C 4.676353 3.424755 4.416830 11.842295 1.535094 14 C 3.025951 5.383634 7.030080 10.099346 2.553951 15 C 1.299056 4.887192 6.495511 8.873633 2.558866 16 C 5.525424 4.317842 4.703350 12.940527 2.577666 17 C 5.504853 3.703323 4.731737 12.237685 2.548778 18 C 1.377625 5.989780 7.754703 6.865810 4.444791 19 C 6.855859 5.240329 5.256022 14.237163 3.867889 20 C 6.839912 4.732895 5.278784 13.590715 3.844864 21 C 6.058809 2.198944 1.324499 12.298835 3.606747 22 C 2.315191 6.470872 7.940548 7.774517 4.816367 23 C 7.399911 5.388168 5.502550 14.509889 4.332982 24 C 2.454883 6.711305 8.606249 5.395748 5.557900 25 C 6.398731 1.323689 1.353553 11.755348 4.127486 26 C 3.746161 7.843375 9.620045 4.833160 6.829808 27 C 2.830905 6.581755 8.659827 4.833696 5.643395 28 C 4.880749 8.714220 10.557463 3.511202 7.934429 29 C 4.216564 7.593146 9.686688 3.511404 6.934840 30 C 5.074062 8.606717 10.592804 2.591969 7.985354 31 C 6.468612 9.742961 11.734420 1.163411 9.304343 32 H 3.329294 4.966596 6.102443 10.940508 2.143366 33 H 2.969609 2.734579 4.159821 9.483074 2.160987 34 H 4.073813 3.303558 3.919816 11.139352 2.194416 35 H 2.799434 5.293516 7.178719 9.319627 2.834081 36 H 4.064419 5.510558 6.986971 11.066622 2.768379 37 H 3.256806 6.387291 7.988639 10.134005 3.502403 38 H 3.793485 1.917584 4.052116 9.746485 1.934177 39 H 5.279788 3.545461 4.959674 11.539044 2.710647 40 H 7.586654 6.078351 5.814869 15.074838 4.730523 41 H 7.581826 5.306065 5.861899 14.000973 4.714302 42 H 6.412375 3.228129 2.153226 12.904755 4.016948 43 H 3.359316 7.332639 8.684124 7.746325 5.836284 44 H 7.099971 2.103223 2.150471 11.915434 4.961059 45 H 4.111233 8.212582 9.824484 5.633536 7.107029 46 H 2.449647 5.895698 8.055560 5.652301 4.884082 47 H 5.847289 9.635881 11.396614 3.494429 8.904203 48 H 4.844801 7.772558 9.929858 3.495001 7.274331 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070550 0.000000 15 C 1.505915 2.910926 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814831 4.491107 17 C 3.574820 3.638272 1.397084 3.634970 4.922862 18 C 3.676253 4.457505 5.915107 4.280827 2.221027 19 C 4.438874 4.407601 2.451923 4.834517 5.829652 20 C 4.749215 4.804647 2.442783 4.687742 6.175915 21 C 4.910039 2.533988 3.634461 6.129082 5.439312 22 C 3.914219 4.586002 6.197346 4.757944 2.438770 23 C 5.074129 5.089101 2.797995 5.178458 6.532462 24 C 4.942932 5.584289 7.054910 5.333696 3.585189 25 C 5.644457 3.479007 4.239413 6.575182 6.147391 26 C 6.174396 6.688643 8.337758 6.626534 4.732203 27 C 5.224117 5.879829 7.088050 5.358378 4.123977 28 C 7.366481 7.826650 9.445933 7.698509 5.979959 29 C 6.587029 7.145055 8.358302 6.633197 5.509673 30 C 7.549176 8.031796 9.460652 7.706549 6.310352 31 C 8.923595 9.356358 10.761264 9.011707 7.720726 32 H 1.094141 2.814851 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150205 2.577936 34 H 2.768170 1.089816 2.828858 4.236815 3.133915 35 H 2.167550 4.191157 3.542741 1.090972 2.748348 36 H 2.172171 4.239804 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222966 2.410524 2.732880 3.787455 3.751566 39 H 3.767041 3.870679 2.131130 3.654325 4.951820 40 H 5.147833 5.092879 3.427757 5.607725 6.468715 41 H 5.633870 5.711212 3.427796 5.397229 7.034108 42 H 5.103302 2.873507 3.943808 6.408257 5.626389 43 H 4.947948 5.465524 7.199440 5.796883 3.498536 44 H 6.490812 4.462057 5.036967 7.289593 6.982590 45 H 6.362581 6.833690 8.594218 6.948804 4.863917 46 H 4.571323 5.317907 6.258464 4.576890 3.717022 47 H 8.305935 8.710411 10.422281 8.681976 6.876317 48 H 7.049436 7.600293 8.617992 6.949393 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648155 6.826298 0.000000 19 C 1.385344 2.783685 8.007251 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782366 4.309039 6.828281 4.544215 4.997708 22 C 6.662792 7.301170 1.373794 8.015704 8.567355 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925626 7.810050 1.470282 9.276380 9.178204 25 C 4.912535 4.341972 7.251140 5.585458 5.076436 26 C 9.127002 9.158040 2.511219 10.493988 10.524769 27 C 8.142666 7.608418 2.482822 9.441240 8.976459 28 C 10.326772 10.156550 3.780605 11.685644 11.535624 29 C 9.464194 8.777862 3.762844 10.745976 10.135729 30 C 10.483982 9.991997 4.273870 11.806143 11.364950 31 C 11.830749 11.211226 5.702409 13.138378 12.574322 32 H 2.737854 3.859110 4.307596 3.969871 4.826645 33 H 4.140044 4.492532 3.632650 5.471896 5.749117 34 H 2.893291 4.121991 4.799245 4.169379 5.116496 35 H 4.550602 3.846174 4.098475 5.568712 4.994154 36 H 3.347442 3.009946 5.347785 4.129443 3.849079 37 H 4.527761 4.636981 4.296852 5.489770 5.580047 38 H 4.022891 2.899624 4.939124 5.077611 4.220350 39 H 3.352806 1.084095 6.620285 3.867723 2.148173 40 H 2.152978 3.867071 8.657558 1.083442 3.411898 41 H 3.843479 2.165798 8.929874 3.401673 1.084156 42 H 3.715675 4.803218 7.103215 4.406082 5.371577 43 H 7.581588 8.340985 2.220599 8.923556 9.593705 44 H 5.798803 4.892124 7.953625 6.368397 5.533185 45 H 9.239620 9.540154 2.745860 10.611022 10.882772 46 H 7.393677 6.663137 2.671016 8.644892 8.016457 47 H 11.250683 11.179922 4.655730 12.619316 12.558672 48 H 9.812825 8.870160 4.630147 11.038674 10.193138 21 22 23 24 25 21 C 0.000000 22 C 6.876660 0.000000 23 C 5.078181 8.854900 0.000000 24 C 7.824607 2.538564 9.812298 0.000000 25 C 2.091044 7.662742 5.632867 7.947977 0.000000 26 C 8.829389 3.025449 11.106022 1.403794 9.023741 27 C 8.036888 3.778160 9.784882 1.403225 7.812233 28 C 9.876208 4.409443 12.213778 2.425971 9.857516 29 C 9.171689 4.960037 11.020396 2.426864 8.756750 30 C 10.036702 5.219097 12.180707 2.803780 9.740288 31 C 11.265906 6.624003 13.452536 4.232337 10.820541 32 H 4.950255 4.211220 4.844612 5.688424 6.038151 33 H 3.198083 3.824762 6.131997 4.665096 3.871316 34 H 2.646750 4.615214 5.107986 6.066494 4.137748 35 H 6.410843 4.871567 5.727241 4.901595 6.527969 36 H 6.153628 5.781594 4.315870 6.398563 6.582421 37 H 7.009736 4.634221 5.932767 5.355330 7.593267 38 H 3.677087 5.671033 5.124262 5.635896 3.138827 39 H 4.687611 7.285938 3.372894 7.435120 4.276386 40 H 5.058647 8.515412 2.162745 9.990325 6.336679 41 H 5.779237 9.439998 2.145544 9.850806 5.539164 42 H 1.081145 6.945192 5.176058 8.214228 3.150664 43 H 7.614915 1.080595 9.826308 2.948789 8.471262 44 H 3.136799 8.480334 6.223308 8.509489 1.081494 45 H 8.945827 2.727641 11.342271 2.165852 9.366131 46 H 7.472812 4.044677 8.889747 2.147374 7.148045 47 H 10.705024 5.068021 13.198554 3.408812 10.745018 48 H 9.528060 5.902218 11.180883 3.410001 8.893749 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520930 8.394568 33 H 5.708468 5.023774 6.822094 6.258360 7.064874 34 H 7.066138 6.560749 8.294004 7.866615 8.653657 35 H 6.255860 4.668982 7.193447 5.858930 7.028326 36 H 7.707179 6.350287 8.764365 7.592833 8.719449 37 H 6.542115 5.514574 7.633464 6.769541 7.737437 38 H 6.934648 5.331841 7.797828 6.407230 7.572440 39 H 8.812578 7.055130 9.703363 8.132253 9.405398 40 H 11.149432 10.262824 12.389808 11.595003 12.599709 41 H 11.223670 9.517509 12.161545 10.599224 11.882324 42 H 9.151809 8.583984 10.278377 9.774473 10.567613 43 H 2.916967 4.325221 4.253997 5.325393 5.300531 44 H 9.582621 8.226117 10.304303 9.050260 10.063767 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384825 3.251646 0.000000 34 H 10.016980 2.606216 1.778850 0.000000 35 H 8.269226 3.059450 4.266825 4.749618 0.000000 36 H 9.998130 2.496746 4.716834 4.526854 1.776020 37 H 9.044970 2.473781 4.854942 4.877592 1.774120 38 H 8.742516 4.034329 2.601247 3.460970 3.493049 39 H 10.555992 4.319703 4.530220 4.581097 3.546425 40 H 13.958620 4.494196 6.149632 4.650788 6.437652 41 H 13.028850 5.806662 6.602041 6.115928 5.556286 42 H 11.842612 4.914949 3.580116 2.546624 6.846557 43 H 6.634818 5.143027 4.667065 5.398036 5.927130 44 H 11.047534 6.969086 4.766396 5.189974 7.122487 45 H 4.580813 6.844862 5.865877 7.050685 6.737477 46 H 4.596481 5.573978 4.588212 6.089793 3.781744 47 H 2.676233 8.956400 7.684974 9.113136 8.222545 48 H 2.676185 8.049024 6.780393 8.413826 6.059052 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990477 4.822312 0.000000 39 H 3.172069 4.712611 2.411790 0.000000 40 H 4.930472 6.132239 6.056360 4.951074 0.000000 41 H 4.521867 6.288924 4.768183 2.498500 4.300607 42 H 6.420130 7.187039 4.508408 5.357719 4.702279 43 H 6.815462 5.592502 6.667484 8.347231 9.355087 44 H 7.266486 8.339002 3.662842 4.660629 7.154878 45 H 8.032690 6.783836 7.431892 9.306702 11.177771 46 H 5.499938 4.866892 4.470404 6.054656 9.518176 47 H 9.758748 8.563453 8.810109 10.753462 13.285554 48 H 7.825631 7.159769 6.524764 8.119450 11.945105 41 42 43 44 45 41 H 0.000000 42 H 6.242871 0.000000 43 H 10.485524 7.610383 0.000000 44 H 5.806685 4.167878 9.291123 0.000000 45 H 11.654243 9.146141 2.249349 10.006693 0.000000 46 H 8.509535 8.080250 4.798976 7.538789 4.298494 47 H 13.206996 11.060165 4.700283 11.197288 2.451451 48 H 10.551827 10.217340 6.348166 9.072687 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741426 0.0622863 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2520925676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1626 719. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2916 1152. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000425 -0.000003126 -0.000002118 2 9 0.000000310 -0.000002300 -0.000000802 3 9 -0.000000152 0.000001430 -0.000000220 4 8 -0.000000148 0.000001465 0.000000586 5 7 0.000000072 -0.000001014 0.000002885 6 7 0.000000143 -0.000000228 -0.000001380 7 7 -0.000000227 0.000000304 0.000003807 8 7 -0.000000110 -0.000001035 0.000005244 9 7 -0.000000291 0.000002409 -0.000000005 10 6 -0.000000044 0.000000084 0.000000112 11 6 0.000000064 -0.000000370 -0.000001676 12 6 0.000000080 -0.000001297 0.000001366 13 6 -0.000000080 0.000000417 -0.000000052 14 6 -0.000000019 0.000001077 -0.000002875 15 6 0.000000189 -0.000001103 -0.000001602 16 6 0.000000087 -0.000000788 -0.000000398 17 6 -0.000000233 0.000001980 0.000000361 18 6 0.000000132 -0.000001176 -0.000001464 19 6 0.000000147 -0.000000467 -0.000000445 20 6 -0.000000292 0.000002357 0.000000265 21 6 0.000000133 -0.000001939 0.000003856 22 6 0.000000439 -0.000002852 -0.000001861 23 6 -0.000000166 0.000001132 -0.000000222 24 6 0.000000110 -0.000000454 -0.000001135 25 6 -0.000000177 0.000000240 0.000005124 26 6 0.000000198 -0.000001367 -0.000001245 27 6 -0.000000139 0.000001213 -0.000000769 28 6 0.000000097 -0.000000665 -0.000000831 29 6 -0.000000312 0.000001942 -0.000000491 30 6 -0.000000139 0.000001032 -0.000000566 31 6 -0.000000082 0.000001840 -0.000000299 32 1 0.000000233 -0.000001331 -0.000002142 33 1 0.000000108 -0.000001500 0.000001431 34 1 0.000000277 -0.000002492 0.000000866 35 1 -0.000000153 0.000002075 -0.000002444 36 1 -0.000000074 0.000001588 -0.000002905 37 1 0.000000056 0.000000732 -0.000004095 38 1 -0.000000248 0.000001557 0.000001774 39 1 -0.000000374 0.000002938 0.000000651 40 1 0.000000182 -0.000001439 -0.000000839 41 1 -0.000000451 0.000003580 0.000000512 42 1 0.000000233 -0.000003018 0.000003443 43 1 0.000000522 -0.000003827 -0.000002008 44 1 -0.000000363 0.000001200 0.000006056 45 1 0.000000386 -0.000002635 -0.000001607 46 1 -0.000000189 0.000001915 -0.000000639 47 1 0.000000215 -0.000001337 -0.000001058 48 1 -0.000000373 0.000003256 -0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006056 RMS 0.000001642 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 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 102 DE= -7.73D-12 DEPred=-1.91D-12 R= 4.04D+00 Trust test= 4.04D+00 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00041 0.00199 0.00332 0.00366 0.00511 Eigenvalues --- 0.00524 0.00986 0.01256 0.01372 0.01485 Eigenvalues --- 0.01760 0.01819 0.01847 0.01955 0.02061 Eigenvalues --- 0.02107 0.02129 0.02151 0.02162 0.02169 Eigenvalues --- 0.02180 0.02192 0.02197 0.02226 0.02235 Eigenvalues --- 0.02244 0.02260 0.02268 0.02292 0.02321 Eigenvalues --- 0.02453 0.02505 0.02925 0.03781 0.04158 Eigenvalues --- 0.04770 0.04909 0.05189 0.05548 0.05592 Eigenvalues --- 0.05666 0.05843 0.06032 0.06267 0.06700 Eigenvalues --- 0.06853 0.07958 0.08913 0.09277 0.12375 Eigenvalues --- 0.13510 0.14699 0.14873 0.15866 0.15919 Eigenvalues --- 0.15972 0.15999 0.16007 0.16008 0.16011 Eigenvalues --- 0.16060 0.16117 0.16274 0.16387 0.17164 Eigenvalues --- 0.17829 0.18404 0.19766 0.20582 0.21700 Eigenvalues --- 0.22390 0.22507 0.22771 0.23457 0.23895 Eigenvalues --- 0.23964 0.24252 0.24596 0.24784 0.24974 Eigenvalues --- 0.25093 0.25806 0.25986 0.26228 0.27140 Eigenvalues --- 0.27634 0.28804 0.29314 0.30328 0.31691 Eigenvalues --- 0.32182 0.32765 0.33644 0.34279 0.34434 Eigenvalues --- 0.34488 0.34534 0.34624 0.34825 0.35157 Eigenvalues --- 0.35383 0.35395 0.35455 0.35482 0.35525 Eigenvalues --- 0.35603 0.35635 0.35890 0.36017 0.36306 Eigenvalues --- 0.38182 0.40804 0.41226 0.41748 0.42183 Eigenvalues --- 0.42834 0.43287 0.44595 0.45286 0.45546 Eigenvalues --- 0.46344 0.47007 0.47056 0.47534 0.47625 Eigenvalues --- 0.47698 0.48464 0.49788 0.51498 0.51839 Eigenvalues --- 0.53353 0.54695 0.55460 0.56675 0.61020 Eigenvalues --- 0.62496 0.65326 1.25288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-8.41663433D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55040 0.44960 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 -0.00000 0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86956 0.00000 -0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 -0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 0.00000 -0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 0.00000 -0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 -0.00000 0.00000 0.00000 1.90527 A27 2.14809 -0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 -0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 0.00000 -0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 -0.00000 0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 0.00000 -0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 -0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 -0.00000 2.09624 A84 3.14156 0.00000 0.00000 -0.00000 0.00000 3.14156 A85 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 -0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72555 -0.00000 -0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11946 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 -0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00000 0.00000 -0.92453 D31 1.24660 0.00000 0.00000 0.00000 0.00000 1.24660 D32 -2.98885 0.00000 0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 0.00000 0.00000 -2.99463 D34 -0.82351 0.00000 0.00000 0.00000 0.00000 -0.82350 D35 1.22423 0.00000 0.00000 0.00000 0.00000 1.22424 D36 1.17167 0.00000 0.00000 0.00000 0.00000 1.17167 D37 -2.94039 0.00000 0.00000 0.00000 0.00000 -2.94038 D38 -0.89265 0.00000 0.00000 0.00000 0.00000 -0.89264 D39 1.15747 0.00000 0.00000 -0.00000 0.00000 1.15748 D40 -0.92716 0.00000 0.00000 -0.00000 0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92718 -0.00000 0.00000 0.00001 0.00001 1.92719 D64 -1.24575 0.00000 0.00000 0.00001 0.00001 -1.24574 D65 -2.17267 -0.00000 0.00000 0.00001 0.00001 -2.17266 D66 0.93759 0.00000 0.00000 0.00001 0.00001 0.93760 D67 -0.11052 0.00000 0.00000 0.00001 0.00001 -0.11051 D68 2.99973 0.00000 0.00000 0.00001 0.00001 2.99974 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 -0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12051 -0.00000 -0.00001 -0.00000 -0.00001 -3.12052 D90 0.02140 -0.00000 -0.00001 -0.00000 -0.00001 0.02139 D91 0.01997 -0.00000 -0.00001 -0.00000 -0.00001 0.01996 D92 -3.12131 -0.00000 -0.00001 -0.00000 -0.00001 -3.12131 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D102 0.00199 0.00000 -0.00000 0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D107 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 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 0.000013 0.000004 NO Predicted change in Energy=-2.459313D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713802 2.562424 2 9 0 -3.569246 -1.143953 1.731354 3 9 0 -7.010177 -1.112386 -1.438987 4 8 0 -0.873667 0.291260 -1.258023 5 7 0 -2.131457 2.040655 0.731685 6 7 0 1.550469 -1.017449 0.229472 7 7 0 -1.824187 2.743500 -0.380974 8 7 0 -3.485721 3.761329 0.752634 9 7 0 8.661927 0.927578 -1.671001 10 6 0 -1.561455 -0.209443 -0.138604 11 6 0 -0.886588 -1.561877 0.255934 12 6 0 -1.438694 0.801549 1.026229 13 6 0 -3.038261 -0.457416 -0.476342 14 6 0 -0.805196 -2.513050 -0.941182 15 6 0 0.478581 -1.382903 0.865905 16 6 0 -3.968997 -0.908057 0.461434 17 6 0 -3.519368 -0.241672 -1.770110 18 6 0 2.652342 -0.968163 1.054879 19 6 0 -5.304113 -1.135601 0.170117 20 6 0 -4.850935 -0.455914 -2.113841 21 6 0 -3.122947 2.659236 1.391448 22 6 0 2.404348 -1.315427 2.360718 23 6 0 -5.722302 -0.899858 -1.131285 24 6 0 3.949162 -0.565487 0.491106 25 6 0 -2.666631 3.762962 -0.324952 26 6 0 5.113455 -0.519696 1.274027 27 6 0 4.034981 -0.215407 -0.865036 28 6 0 6.325589 -0.136982 0.724157 29 6 0 5.242164 0.168923 -1.426825 30 6 0 6.397468 0.210547 -0.633506 31 6 0 7.645511 0.605728 -1.205343 32 1 0 -1.526746 -2.011921 1.020657 33 1 0 -0.380788 1.026748 1.183410 34 1 0 -1.859955 0.400832 1.948002 35 1 0 -0.152251 -2.099671 -1.711247 36 1 0 -1.796762 -2.677399 -1.370571 37 1 0 -0.403624 -3.479063 -0.624237 38 1 0 -1.072802 1.246451 -1.314458 39 1 0 -2.815693 0.097129 -2.521986 40 1 0 -5.988984 -1.484004 0.933932 41 1 0 -5.210756 -0.284935 -3.122151 42 1 0 -3.536275 2.282163 2.316570 43 1 0 3.087457 -1.360538 3.196788 44 1 0 -2.681024 4.529531 -1.087706 45 1 0 5.079872 -0.785959 2.325174 46 1 0 3.137070 -0.249135 -1.471455 47 1 0 7.218668 -0.105753 1.339028 48 1 0 5.296490 0.437616 -2.476486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753218 4.678896 0.000000 4 O 4.610609 4.273448 6.297596 0.000000 5 N 5.075413 3.634323 6.201241 2.932807 0.000000 6 N 2.562361 5.336959 8.722237 3.130782 4.812567 7 N 5.930095 4.755991 6.548415 2.772397 1.351449 8 N 7.155951 5.002665 6.401413 4.786120 2.189792 9 N 9.352613 12.863470 15.806015 9.565720 11.113459 10 C 3.861226 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672119 2.970090 6.386068 2.407791 1.449849 13 C 5.017566 2.372172 4.139056 2.420126 2.919243 14 C 3.916349 4.081280 6.380553 2.822983 5.029282 15 C 1.749924 4.146204 7.840102 3.023651 4.307095 16 C 5.229513 1.352089 3.591953 3.738444 3.484895 17 C 6.259356 3.616193 3.612967 2.746996 3.659822 18 C 2.537978 6.260726 9.980203 4.400955 5.660581 19 C 6.536789 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661055 21 C 5.958782 3.844342 6.111224 4.205504 1.342007 22 C 1.711966 6.009104 10.154421 5.140245 5.872867 23 C 7.497862 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641944 11.141430 5.201264 6.619953 25 C 7.072232 5.396381 6.623932 4.017220 2.090271 26 C 4.702262 8.717118 12.437611 6.550920 7.703134 27 C 4.977247 8.088740 11.096374 4.950351 6.757536 28 C 6.077374 9.996809 13.545230 7.479419 8.732914 29 C 6.294724 9.451914 12.319162 6.119383 7.907770 30 C 6.767011 10.332600 13.496810 7.298351 8.829247 31 C 8.191564 11.724178 14.757902 8.525143 10.069766 32 H 2.767124 2.330293 6.076761 3.305078 4.107621 33 H 3.270274 3.895953 7.443229 2.597011 2.072897 34 H 3.416084 2.314082 6.347149 3.356093 2.059650 35 H 4.385223 4.943759 6.933974 2.538189 5.198795 36 H 4.784489 3.887814 5.443679 3.110901 5.176054 37 H 3.821727 4.585054 7.064809 3.852007 5.940642 38 H 5.207869 4.606868 6.389995 0.977358 2.436844 39 H 6.469666 4.494334 4.497723 2.325243 3.851213 40 H 6.938359 2.570340 2.609920 5.841463 5.229210 41 H 8.360996 5.195092 2.599159 4.755767 5.453669 42 H 5.866380 3.475894 6.139639 4.881689 2.131596 43 H 2.446067 6.819538 11.113694 6.185813 6.699396 44 H 8.005364 6.397223 7.120126 4.610693 3.131567 45 H 4.432918 8.676868 12.666679 7.031666 7.907732 46 H 4.909959 7.485544 10.183952 4.052604 6.152589 47 H 6.775319 10.844855 14.532402 8.508124 9.612532 48 H 7.118627 9.940249 12.447207 6.291018 8.248423 6 7 8 9 10 6 N 0.000000 7 N 5.089763 0.000000 8 N 6.962301 2.254271 0.000000 9 N 7.613656 10.720090 12.707065 0.000000 10 C 3.236113 2.974499 4.501570 10.399932 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588687 2.428991 3.609082 10.455308 1.547260 13 C 4.676351 3.424753 4.416833 11.842289 1.535094 14 C 3.025956 5.383632 7.030082 10.099354 2.553951 15 C 1.299056 4.887192 6.495510 8.873633 2.558866 16 C 5.525421 4.317839 4.703352 12.940520 2.577666 17 C 5.504853 3.703322 4.731743 12.237684 2.548779 18 C 1.377625 5.989777 7.754693 6.865810 4.444789 19 C 6.855857 5.240325 5.256025 14.237158 3.867889 20 C 6.839913 4.732893 5.278790 13.590717 3.844865 21 C 6.058797 2.198944 1.324499 12.298800 3.606749 22 C 2.315191 6.470879 7.940548 7.774517 4.816369 23 C 7.399911 5.388165 5.502554 14.509888 4.332982 24 C 2.454883 6.711295 8.606231 5.395748 5.557896 25 C 6.398722 1.323689 1.353553 11.755316 4.127486 26 C 3.746161 7.843363 9.620023 4.833160 6.829803 27 C 2.830905 6.581740 8.659807 4.833696 5.643389 28 C 4.880749 8.714203 10.557436 3.511202 7.934423 29 C 4.216564 7.593126 9.686661 3.511404 6.934833 30 C 5.074062 8.606697 10.592774 2.591969 7.985347 31 C 6.468612 9.742937 11.734386 1.163411 9.304336 32 H 3.329295 4.966595 6.102445 10.940509 2.143366 33 H 2.969595 2.734581 4.159821 9.483047 2.160987 34 H 4.073801 3.303558 3.919816 11.139328 2.194416 35 H 2.799437 5.293514 7.178722 9.319634 2.834082 36 H 4.064422 5.510553 6.986973 11.066629 2.768378 37 H 3.256815 6.387289 7.988640 10.134022 3.502403 38 H 3.793483 1.917584 4.052118 9.746474 1.934177 39 H 5.279789 3.545461 4.959681 11.539045 2.710647 40 H 7.586652 6.078347 5.814870 15.074833 4.730523 41 H 7.581829 5.306064 5.861907 14.000977 4.714302 42 H 6.412362 3.228129 2.153226 12.904718 4.016951 43 H 3.359316 7.332649 8.684128 7.746325 5.836287 44 H 7.099963 2.103223 2.150471 11.915403 4.961059 45 H 4.111233 8.212573 9.824464 5.633536 7.107025 46 H 2.449646 5.895684 8.055543 5.652301 4.884077 47 H 5.847289 9.635864 11.396584 3.494429 8.904197 48 H 4.844801 7.772536 9.929830 3.495001 7.274324 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814836 4.491105 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457497 5.915105 4.280830 2.221027 19 C 4.438874 4.407601 2.451923 4.834522 5.829651 20 C 4.749214 4.804648 2.442783 4.687744 6.175916 21 C 4.910040 2.533988 3.634465 6.129084 5.439309 22 C 3.914219 4.586003 6.197346 4.757942 2.438770 23 C 5.074128 5.089101 2.797995 5.178462 6.532461 24 C 4.942932 5.584276 7.054908 5.333701 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174396 6.688628 8.337754 6.626540 4.732203 27 C 5.224117 5.879813 7.088047 5.358383 4.123977 28 C 7.366482 7.826632 9.445929 7.698515 5.979959 29 C 6.587029 7.145037 8.358299 6.633203 5.509673 30 C 7.549176 8.031776 9.460648 7.706556 6.310351 31 C 8.923595 9.356337 10.761260 9.011715 7.720726 32 H 1.094141 2.814853 2.634800 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150202 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133911 35 H 2.167550 4.191156 3.542745 1.090972 2.748348 36 H 2.172171 4.239805 2.696162 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732879 3.787452 3.751570 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147833 5.092878 3.427757 5.607731 6.468713 41 H 5.633869 5.711214 3.427796 5.397230 7.034109 42 H 5.103304 2.873507 3.943814 6.408261 5.626385 43 H 4.947948 5.465527 7.199440 5.796880 3.498535 44 H 6.490811 4.462057 5.036966 7.289592 6.982591 45 H 6.362582 6.833677 8.594215 6.948809 4.863917 46 H 4.571323 5.317893 6.258463 4.576894 3.717021 47 H 8.305936 8.710394 10.422276 8.681983 6.876317 48 H 7.049436 7.600274 8.617989 6.949400 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648152 6.826299 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782368 4.309046 6.828270 4.544219 4.997715 22 C 6.662789 7.301172 1.373794 8.015700 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925621 7.810051 1.470282 9.276376 9.178206 25 C 4.912533 4.341974 7.251134 5.585456 5.076438 26 C 9.126996 9.158040 2.511219 10.493983 10.524770 27 C 8.142663 7.608419 2.482822 9.441238 8.976462 28 C 10.326765 10.156550 3.780606 11.685639 11.535624 29 C 9.464190 8.777863 3.762844 10.745974 10.135731 30 C 10.483976 9.991997 4.273870 11.806139 11.364951 31 C 11.830743 11.211225 5.702409 13.138374 12.574323 32 H 2.737852 3.859107 4.307596 3.969868 4.826641 33 H 4.140044 4.492533 3.632640 5.471896 5.749118 34 H 2.893291 4.121992 4.799234 4.169379 5.116497 35 H 4.550608 3.846180 4.098476 5.568720 4.994161 36 H 3.347449 3.009944 5.347787 4.129451 3.849080 37 H 4.527763 4.636980 4.296857 5.489773 5.580047 38 H 4.022890 2.899623 4.939127 5.077610 4.220349 39 H 3.352806 1.084095 6.620288 3.867723 2.148174 40 H 2.152979 3.867071 8.657554 1.083442 3.411898 41 H 3.843479 2.165798 8.929877 3.401673 1.084156 42 H 3.715681 4.803227 7.103201 4.406090 5.371587 43 H 7.581585 8.340988 2.220599 8.923552 9.593706 44 H 5.798800 4.892124 7.953622 6.368394 5.533184 45 H 9.239614 9.540154 2.745860 10.611016 10.882771 46 H 7.393675 6.663139 2.671015 8.644892 8.016461 47 H 11.250676 11.179921 4.655730 12.619310 12.558671 48 H 9.812821 8.870161 4.630147 11.038673 10.193141 21 22 23 24 25 21 C 0.000000 22 C 6.876658 0.000000 23 C 5.078187 8.854899 0.000000 24 C 7.824588 2.538564 9.812297 0.000000 25 C 2.091044 7.662747 5.632867 7.947964 0.000000 26 C 8.829366 3.025449 11.106020 1.403795 9.023725 27 C 8.036867 3.778160 9.784883 1.403225 7.812216 28 C 9.876180 4.409444 12.213776 2.425971 9.857495 29 C 9.171663 4.960038 11.020397 2.426864 8.756727 30 C 10.036673 5.219097 12.180706 2.803780 9.740264 31 C 11.265873 6.624003 13.452535 4.232337 10.820512 32 H 4.950258 4.211220 4.844608 5.688424 6.038151 33 H 3.198082 3.824765 6.131997 4.665079 3.871317 34 H 2.646750 4.615210 5.107986 6.066478 4.137748 35 H 6.410846 4.871564 5.727248 4.901598 6.527969 36 H 6.153632 5.781593 4.315875 6.398567 6.582419 37 H 7.009738 4.634219 5.932768 5.355340 7.593267 38 H 3.677089 5.671042 5.124260 5.635894 3.138828 39 H 4.687618 7.285942 3.372894 7.435122 4.276389 40 H 5.058649 8.515407 2.162745 9.990321 6.336677 41 H 5.779245 9.439999 2.145544 9.850809 5.539166 42 H 1.081145 6.945186 5.176068 8.214207 3.150664 43 H 7.614916 1.080595 9.826306 2.948789 8.471271 44 H 3.136799 8.480341 6.223306 8.509478 1.081494 45 H 8.945806 2.727641 11.342268 2.165853 9.366118 46 H 7.472794 4.044677 8.889749 2.147374 7.148030 47 H 10.704994 5.068021 13.198551 3.408812 10.744995 48 H 9.528033 5.902218 11.180885 3.410001 8.893723 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520930 8.394569 33 H 5.708451 5.023754 6.822073 6.258337 7.064851 34 H 7.066121 6.560732 8.293984 7.866596 8.653636 35 H 6.255864 4.668987 7.193452 5.858935 7.028332 36 H 7.707184 6.350291 8.764371 7.592838 8.719455 37 H 6.542126 5.514585 7.633477 6.769554 7.737451 38 H 6.934645 5.331835 7.797822 6.407221 7.572432 39 H 8.812580 7.055133 9.703364 8.132256 9.405400 40 H 11.149426 10.262821 12.389801 11.595000 12.599704 41 H 11.223673 9.517514 12.161547 10.599229 11.882328 42 H 9.151783 8.583961 10.278346 9.774445 10.567581 43 H 2.916967 4.325222 4.253997 5.325393 5.300531 44 H 9.582607 8.226101 10.304284 9.050238 10.063743 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384800 3.251649 0.000000 34 H 10.016958 2.606218 1.778850 0.000000 35 H 8.269233 3.059450 4.266821 4.749617 0.000000 36 H 9.998137 2.496746 4.716832 4.526856 1.776020 37 H 9.044986 2.473780 4.854940 4.877592 1.774120 38 H 8.742506 4.034329 2.601248 3.460971 3.493048 39 H 10.555994 4.319699 4.530222 4.581098 3.546428 40 H 13.958615 4.494194 6.149632 4.650788 6.437660 41 H 13.028854 5.806657 6.602042 6.115929 5.556293 42 H 11.842577 4.914952 3.580114 2.546624 6.846561 43 H 6.634819 5.143026 4.667071 5.398034 5.927127 44 H 11.047505 6.969085 4.766396 5.189974 7.122486 45 H 4.580812 6.844864 5.865863 7.050669 6.737480 46 H 4.596481 5.573978 4.588193 6.089779 3.781748 47 H 2.676233 8.956401 7.684954 9.113116 8.222550 48 H 2.676185 8.049024 6.780369 8.413807 6.059059 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990471 4.822311 0.000000 39 H 3.172063 4.712608 2.411790 0.000000 40 H 4.930482 6.132243 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300606 42 H 6.420138 7.187043 4.508410 5.357727 4.702285 43 H 6.815460 5.592498 6.667495 8.347236 9.355081 44 H 7.266482 8.339001 3.662842 4.660631 7.154874 45 H 8.032694 6.783846 7.431891 9.306704 11.177763 46 H 5.499940 4.866901 4.470397 6.054660 9.518175 47 H 9.758754 8.563467 8.810103 10.753464 13.285547 48 H 7.825637 7.159783 6.524753 8.119452 11.945103 41 42 43 44 45 41 H 0.000000 42 H 6.242881 0.000000 43 H 10.485526 7.610379 0.000000 44 H 5.806685 4.167878 9.291134 0.000000 45 H 11.654244 9.146116 2.249349 10.006682 0.000000 46 H 8.509541 8.080231 4.798976 7.538775 4.298494 47 H 13.206999 11.060132 4.700284 11.197267 2.451451 48 H 10.551833 10.217312 6.348167 9.072662 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741424 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2523663811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2788. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3384 440. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3337. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2063 106. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000462 -0.000003148 -0.000002081 2 9 0.000000294 -0.000002323 -0.000000753 3 9 -0.000000171 0.000001430 -0.000000241 4 8 -0.000000226 0.000001494 0.000000631 5 7 -0.000000042 -0.000000970 0.000002922 6 7 0.000000037 -0.000000265 -0.000001356 7 7 -0.000000156 0.000000360 0.000003801 8 7 -0.000000091 -0.000001128 0.000005291 9 7 -0.000000285 0.000002407 -0.000000007 10 6 -0.000000022 0.000000088 0.000000063 11 6 0.000000125 -0.000000393 -0.000001677 12 6 0.000000127 -0.000001348 0.000001284 13 6 -0.000000056 0.000000421 0.000000021 14 6 -0.000000033 0.000001111 -0.000002842 15 6 0.000000186 -0.000001043 -0.000001698 16 6 0.000000139 -0.000000740 -0.000000482 17 6 -0.000000233 0.000001999 0.000000353 18 6 0.000000234 -0.000001213 -0.000001461 19 6 0.000000047 -0.000000475 -0.000000533 20 6 -0.000000274 0.000002364 0.000000253 21 6 0.000000110 -0.000001912 0.000003835 22 6 0.000000378 -0.000002792 -0.000001838 23 6 -0.000000117 0.000001094 -0.000000109 24 6 0.000000091 -0.000000449 -0.000001170 25 6 -0.000000183 0.000000254 0.000005066 26 6 0.000000202 -0.000001357 -0.000001274 27 6 -0.000000112 0.000001212 -0.000000705 28 6 0.000000112 -0.000000617 -0.000001040 29 6 -0.000000173 0.000001961 -0.000000414 30 6 -0.000000086 0.000001033 -0.000000563 31 6 -0.000000249 0.000001780 -0.000000229 32 1 0.000000242 -0.000001354 -0.000002130 33 1 0.000000130 -0.000001499 0.000001436 34 1 0.000000263 -0.000002505 0.000000880 35 1 -0.000000160 0.000002068 -0.000002441 36 1 -0.000000080 0.000001577 -0.000002913 37 1 0.000000067 0.000000720 -0.000004104 38 1 -0.000000244 0.000001527 0.000001812 39 1 -0.000000377 0.000002959 0.000000646 40 1 0.000000209 -0.000001441 -0.000000838 41 1 -0.000000444 0.000003582 0.000000527 42 1 0.000000234 -0.000003022 0.000003405 43 1 0.000000537 -0.000003804 -0.000001998 44 1 -0.000000364 0.000001211 0.000006072 45 1 0.000000351 -0.000002666 -0.000001578 46 1 -0.000000209 0.000001926 -0.000000652 47 1 0.000000194 -0.000001355 -0.000001066 48 1 -0.000000383 0.000003244 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000019 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 103 DE= 2.05D-11 DEPred=-2.46D-12 R=-8.32D+00 Trust test=-8.32D+00 RLast= 3.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 Eigenvalues --- 0.00044 0.00197 0.00331 0.00363 0.00510 Eigenvalues --- 0.00528 0.00985 0.01261 0.01370 0.01482 Eigenvalues --- 0.01753 0.01817 0.01844 0.01956 0.02061 Eigenvalues --- 0.02106 0.02129 0.02151 0.02162 0.02169 Eigenvalues --- 0.02180 0.02191 0.02197 0.02226 0.02235 Eigenvalues --- 0.02244 0.02260 0.02268 0.02293 0.02320 Eigenvalues --- 0.02452 0.02504 0.02911 0.03780 0.04129 Eigenvalues --- 0.04771 0.04910 0.05184 0.05551 0.05596 Eigenvalues --- 0.05665 0.05840 0.06027 0.06270 0.06703 Eigenvalues --- 0.06864 0.07975 0.08913 0.09274 0.12368 Eigenvalues --- 0.13474 0.14702 0.14829 0.15869 0.15917 Eigenvalues --- 0.15971 0.15998 0.16007 0.16008 0.16011 Eigenvalues --- 0.16061 0.16111 0.16279 0.16385 0.17167 Eigenvalues --- 0.17818 0.18322 0.19715 0.20624 0.21705 Eigenvalues --- 0.22387 0.22497 0.22818 0.23461 0.23883 Eigenvalues --- 0.23970 0.24250 0.24597 0.24781 0.24975 Eigenvalues --- 0.25088 0.25798 0.25994 0.26234 0.27120 Eigenvalues --- 0.27635 0.28821 0.29321 0.30252 0.31674 Eigenvalues --- 0.32197 0.32677 0.33567 0.34349 0.34435 Eigenvalues --- 0.34481 0.34536 0.34634 0.34828 0.35183 Eigenvalues --- 0.35387 0.35396 0.35453 0.35482 0.35523 Eigenvalues --- 0.35604 0.35630 0.35891 0.36016 0.36318 Eigenvalues --- 0.38139 0.40813 0.41288 0.41747 0.42175 Eigenvalues --- 0.42836 0.43315 0.44599 0.45264 0.45528 Eigenvalues --- 0.46334 0.46983 0.47060 0.47535 0.47628 Eigenvalues --- 0.47699 0.48504 0.49706 0.51556 0.51775 Eigenvalues --- 0.53388 0.54774 0.55521 0.56665 0.60959 Eigenvalues --- 0.62417 0.65234 1.25292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-8.84802872D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.41829250D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 -0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92019 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 -0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72555 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00001 -0.00001 -0.98122 D11 1.10597 -0.00000 0.00000 -0.00001 -0.00001 1.10596 D12 -3.11945 -0.00000 0.00000 -0.00001 -0.00001 -3.11946 D13 2.12778 -0.00000 0.00000 -0.00001 -0.00001 2.12777 D14 -2.06823 -0.00000 0.00000 -0.00001 -0.00001 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00001 -0.00001 -0.01047 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13712 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24659 D32 -2.98885 -0.00000 0.00000 -0.00001 -0.00001 -2.98886 D33 -2.99463 -0.00000 0.00000 -0.00001 -0.00001 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82351 D35 1.22424 -0.00000 0.00000 -0.00001 -0.00001 1.22423 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00001 1.17166 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89264 -0.00000 0.00000 -0.00001 -0.00001 -0.89265 D39 1.15748 -0.00000 0.00000 -0.00000 -0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01310 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06209 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 -0.00003 -0.00003 1.92716 D64 -1.24574 -0.00000 0.00000 -0.00003 -0.00003 -1.24577 D65 -2.17266 -0.00000 0.00000 -0.00003 -0.00003 -2.17269 D66 0.93760 -0.00000 0.00000 -0.00003 -0.00003 0.93757 D67 -0.11051 -0.00000 0.00000 -0.00003 -0.00003 -0.11054 D68 2.99974 -0.00000 0.00000 -0.00003 -0.00003 2.99972 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00001 0.00001 -3.14053 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12052 0.00000 0.00000 -0.00002 -0.00002 -3.12054 D90 0.02139 0.00000 0.00000 -0.00002 -0.00002 0.02137 D91 0.01996 0.00000 0.00000 -0.00003 -0.00003 0.01993 D92 -3.12131 -0.00000 0.00000 -0.00003 -0.00003 -3.12134 D93 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-6.362929D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751644 -1.713744 2.562434 2 9 0 -3.569255 -1.143984 1.731338 3 9 0 -7.010161 -1.112408 -1.439030 4 8 0 -0.873666 0.291294 -1.257999 5 7 0 -2.131491 2.040655 0.731716 6 7 0 1.550477 -1.017439 0.229470 7 7 0 -1.824213 2.743518 -0.380929 8 7 0 -3.485776 3.761312 0.752668 9 7 0 8.661956 0.927484 -1.671034 10 6 0 -1.561459 -0.209428 -0.138592 11 6 0 -0.886581 -1.561860 0.255938 12 6 0 -1.438718 0.801553 1.026254 13 6 0 -3.038260 -0.457411 -0.476344 14 6 0 -0.805182 -2.513024 -0.941184 15 6 0 0.478587 -1.382878 0.865908 16 6 0 -3.968998 -0.908075 0.461418 17 6 0 -3.519358 -0.241653 -1.770113 18 6 0 2.652349 -0.968139 1.054877 19 6 0 -5.304109 -1.135629 0.170087 20 6 0 -4.850920 -0.455903 -2.113857 21 6 0 -3.122997 2.659216 1.391473 22 6 0 2.404352 -1.315376 2.360723 23 6 0 -5.722291 -0.899871 -1.131314 24 6 0 3.949172 -0.565483 0.491098 25 6 0 -2.666670 3.762969 -0.324907 26 6 0 5.113458 -0.519655 1.274028 27 6 0 4.035003 -0.215464 -0.865058 28 6 0 6.325597 -0.136965 0.724152 29 6 0 5.242191 0.168842 -1.426854 30 6 0 6.397488 0.210502 -0.633526 31 6 0 7.645536 0.605657 -1.205371 32 1 0 -1.526735 -2.011913 1.020658 33 1 0 -0.380816 1.026762 1.183446 34 1 0 -1.859983 0.400823 1.948018 35 1 0 -0.152245 -2.099633 -1.711249 36 1 0 -1.796749 -2.677380 -1.370572 37 1 0 -0.403599 -3.479035 -0.624248 38 1 0 -1.072807 1.246484 -1.314423 39 1 0 -2.815681 0.097167 -2.521978 40 1 0 -5.988982 -1.484050 0.933892 41 1 0 -5.210736 -0.284913 -3.122167 42 1 0 -3.536334 2.282126 2.316583 43 1 0 3.087459 -1.360473 3.196795 44 1 0 -2.681061 4.529548 -1.087651 45 1 0 5.079865 -0.785869 2.325187 46 1 0 3.137098 -0.249220 -1.471484 47 1 0 7.218670 -0.105707 1.339029 48 1 0 5.296526 0.437487 -2.476526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753224 4.678896 0.000000 4 O 4.610588 4.273448 6.297596 0.000000 5 N 5.075383 3.634328 6.201239 2.932806 0.000000 6 N 2.562361 5.336973 8.722238 3.130785 4.812596 7 N 5.930061 4.755998 6.548419 2.772398 1.351449 8 N 7.155923 5.002669 6.401404 4.786118 2.189792 9 N 9.352613 12.863500 15.806019 9.565742 11.113543 10 C 3.861212 2.898496 5.674052 1.406006 2.478960 11 C 2.833157 3.090011 6.369706 2.392979 3.841130 12 C 3.672092 2.970093 6.386067 2.407791 1.449849 13 C 5.017561 2.372172 4.139056 2.420126 2.919242 14 C 3.916363 4.081267 6.380543 2.822988 5.029282 15 C 1.749924 4.146211 7.840104 3.023643 4.307098 16 C 5.229515 1.352089 3.591953 3.738443 3.484896 17 C 6.259352 3.616193 3.612967 2.746995 3.659816 18 C 2.537978 6.260741 9.980205 4.400949 5.660601 19 C 6.536795 2.333944 2.345295 4.868713 4.524347 20 C 7.405308 4.111162 2.355570 4.136345 4.661050 21 C 5.958756 3.844345 6.111214 4.205501 1.342007 22 C 1.711966 6.009116 10.154426 5.140227 5.872859 23 C 7.497866 3.590255 1.341071 4.994405 5.001142 24 C 3.979085 7.641963 11.141432 5.201267 6.619994 25 C 7.072199 5.396387 6.623933 4.017219 2.090271 26 C 4.702261 8.717134 12.437611 6.550912 7.703153 27 C 4.977248 8.088768 11.096378 4.950378 6.757619 28 C 6.077373 9.996829 13.545230 7.479419 8.732950 29 C 6.294724 9.451945 12.319167 6.119413 7.907862 30 C 6.767010 10.332627 13.496813 7.298367 8.829316 31 C 8.191564 11.724207 14.757906 8.525162 10.069845 32 H 2.767127 2.330290 6.076770 3.305078 4.107619 33 H 3.270237 3.895956 7.443228 2.597011 2.072897 34 H 3.416065 2.314085 6.347148 3.356093 2.059650 35 H 4.385236 4.943747 6.933955 2.538192 5.198796 36 H 4.784500 3.887792 5.443665 3.110914 5.176053 37 H 3.821751 4.585044 7.064803 3.852010 5.940642 38 H 5.207840 4.606871 6.389998 0.977358 2.436843 39 H 6.469657 4.494334 4.497723 2.325242 3.851206 40 H 6.938368 2.570340 2.609920 5.841463 5.229213 41 H 8.360994 5.195092 2.599159 4.755766 5.453662 42 H 5.866360 3.475892 6.139622 4.881685 2.131596 43 H 2.446067 6.819550 11.113700 6.185793 6.699382 44 H 8.005329 6.397231 7.120130 4.610693 3.131567 45 H 4.432915 8.676876 12.666676 7.031645 7.907721 46 H 4.909961 7.485576 10.183959 4.052649 6.152694 47 H 6.775317 10.844872 14.532401 8.508118 9.612555 48 H 7.118628 9.940284 12.447213 6.291061 8.248539 6 7 8 9 10 6 N 0.000000 7 N 5.089786 0.000000 8 N 6.962331 2.254271 0.000000 9 N 7.613657 10.720172 12.707175 0.000000 10 C 3.236124 2.974501 4.501568 10.399960 0.000000 11 C 2.497268 4.452082 5.944638 10.054084 1.562110 12 C 3.588716 2.428991 3.609082 10.455373 1.547260 13 C 4.676357 3.424757 4.416827 11.842308 1.535094 14 C 3.025944 5.383636 7.030079 10.099331 2.553951 15 C 1.299056 4.887191 6.495513 8.873634 2.558865 16 C 5.525429 4.317845 4.703350 12.940542 2.577666 17 C 5.504853 3.703322 4.731731 12.237693 2.548778 18 C 1.377625 5.989787 7.754716 6.865811 4.444794 19 C 6.855862 5.240332 5.256022 14.237175 3.867889 20 C 6.839912 4.732895 5.278777 13.590720 3.844864 21 C 6.058829 2.198944 1.324499 12.298901 3.606746 22 C 2.315191 6.470861 7.940542 7.774516 4.816363 23 C 7.399912 5.388169 5.502546 14.509896 4.332982 24 C 2.454884 6.711326 8.606279 5.395748 5.557908 25 C 6.398747 1.323689 1.353553 11.755416 4.127486 26 C 3.746161 7.843370 9.620048 4.833161 6.829806 27 C 2.830906 6.581821 8.659902 4.833696 5.643419 28 C 4.880749 8.714229 10.557482 3.511202 7.934433 29 C 4.216565 7.593219 9.686773 3.511404 6.934865 30 C 5.074063 8.606761 10.592860 2.591969 7.985370 31 C 6.468613 9.743013 11.734487 1.163411 9.304361 32 H 3.329293 4.966595 6.102442 10.940507 2.143367 33 H 2.969633 2.734578 4.159821 9.483124 2.160987 34 H 4.073833 3.303558 3.919815 11.139395 2.194416 35 H 2.799428 5.293519 7.178718 9.319613 2.834080 36 H 4.064413 5.510561 6.986968 11.066609 2.768380 37 H 3.256793 6.387293 7.988638 10.133975 3.502404 38 H 3.793491 1.917585 4.052116 9.746514 1.934177 39 H 5.279787 3.545458 4.959667 11.539050 2.710647 40 H 7.586658 6.078354 5.814869 15.074851 4.730523 41 H 7.581825 5.306064 5.861891 14.000974 4.714302 42 H 6.412396 3.228129 2.153226 12.904822 4.016946 43 H 3.359316 7.332624 8.684115 7.746324 5.836278 44 H 7.099986 2.103223 2.150471 11.915504 4.961060 45 H 4.111233 8.212548 9.824453 5.633537 7.107016 46 H 2.449648 5.895795 8.055662 5.652301 4.884120 47 H 5.847289 9.635875 11.396615 3.494430 8.904200 48 H 4.844802 7.772659 9.929972 3.495001 7.274366 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527007 2.530084 0.000000 14 C 1.531156 3.906226 3.070547 0.000000 15 C 1.505915 2.910929 3.876382 2.488147 0.000000 16 C 3.157681 3.105509 1.395984 3.814824 4.491109 17 C 3.574821 3.638270 1.397084 3.634969 4.922862 18 C 3.676253 4.457517 5.915109 4.280824 2.221027 19 C 4.438874 4.407601 2.451923 4.834510 5.829655 20 C 4.749216 4.804646 2.442783 4.687739 6.175915 21 C 4.910038 2.533987 3.634457 6.129080 5.439315 22 C 3.914219 4.585998 6.197344 4.757947 2.438770 23 C 5.074129 5.089100 2.797995 5.178452 6.532463 24 C 4.942932 5.584312 7.054915 5.333689 3.585189 25 C 5.644457 3.479006 4.239412 6.575182 6.147392 26 C 6.174396 6.688646 8.337756 6.626536 4.732203 27 C 5.224118 5.879881 7.088067 5.358356 4.123978 28 C 7.366482 7.826663 9.445935 7.698507 5.979959 29 C 6.587029 7.145110 8.358320 6.633174 5.509674 30 C 7.549176 8.031832 9.460663 7.706536 6.310352 31 C 8.923596 9.356398 10.761277 9.011692 7.720727 32 H 1.094141 2.814849 2.634806 2.149553 2.107356 33 H 2.795896 1.092971 3.466941 4.150208 2.577939 34 H 2.768171 1.089816 2.828857 4.236815 3.133921 35 H 2.167550 4.191159 3.542734 1.090972 2.748349 36 H 2.172171 4.239804 2.696156 1.092973 3.443070 37 H 2.164153 4.703090 4.011673 1.093112 2.718950 38 H 3.222966 2.410523 2.732881 3.787457 3.751561 39 H 3.767043 3.870677 2.131130 3.654328 4.951818 40 H 5.147832 5.092879 3.427757 5.607716 6.468718 41 H 5.633871 5.711211 3.427796 5.397227 7.034107 42 H 5.103301 2.873507 3.943803 6.408253 5.626394 43 H 4.947948 5.465518 7.199438 5.796888 3.498536 44 H 6.490812 4.462057 5.036968 7.289595 6.982589 45 H 6.362581 6.833671 8.594208 6.948815 4.863916 46 H 4.571324 5.317980 6.258490 4.576855 3.717024 47 H 8.305935 8.710414 10.422278 8.681979 6.876317 48 H 7.049437 7.600363 8.618018 6.949362 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648160 6.826297 0.000000 19 C 1.385344 2.783685 8.007255 0.000000 20 C 2.759400 1.391805 8.161024 2.425656 0.000000 21 C 3.782364 4.309033 6.828296 4.544213 4.997702 22 C 6.662795 7.301166 1.373794 8.015707 8.567353 23 C 2.368734 2.386258 8.655558 1.387120 1.386285 24 C 7.925633 7.810051 1.470282 9.276386 9.178204 25 C 4.912537 4.341969 7.251148 5.585460 5.076434 26 C 9.127004 9.158034 2.511219 10.493989 10.524764 27 C 8.142683 7.608429 2.482822 9.441253 8.976466 28 C 10.326776 10.156548 3.780605 11.685648 11.535621 29 C 9.464212 8.777874 3.762844 10.745990 10.135737 30 C 10.483994 9.992002 4.273870 11.806152 11.364953 31 C 11.830763 11.211233 5.702409 13.138389 12.574326 32 H 2.737856 3.859116 4.307596 3.969874 4.826651 33 H 4.140044 4.492531 3.632664 5.471896 5.749116 34 H 2.893291 4.121990 4.799260 4.169380 5.116494 35 H 4.550593 3.846168 4.098473 5.568702 4.994146 36 H 3.347431 3.009948 5.347783 4.129432 3.849077 37 H 4.527756 4.636982 4.296845 5.489765 5.580047 38 H 4.022892 2.899624 4.939123 5.077613 4.220350 39 H 3.352806 1.084095 6.620282 3.867723 2.148173 40 H 2.152978 3.867071 8.657564 1.083442 3.411898 41 H 3.843479 2.165798 8.929872 3.401672 1.084156 42 H 3.715672 4.803211 7.103234 4.406078 5.371568 43 H 7.581591 8.340981 2.220599 8.923560 9.593703 44 H 5.798805 4.892122 7.953632 6.368400 5.533183 45 H 9.239615 9.540142 2.745859 10.611018 10.882761 46 H 7.393700 6.663157 2.671017 8.644910 8.016471 47 H 11.250685 11.179915 4.655730 12.619317 12.558665 48 H 9.812848 8.870179 4.630148 11.038692 10.193152 21 22 23 24 25 21 C 0.000000 22 C 6.876657 0.000000 23 C 5.078177 8.854902 0.000000 24 C 7.824637 2.538564 9.812300 0.000000 25 C 2.091044 7.662732 5.632867 7.948002 0.000000 26 C 8.829394 3.025448 11.106020 1.403794 9.023738 27 C 8.036958 3.778161 9.784891 1.403225 7.812306 28 C 9.876228 4.409442 12.213778 2.425971 9.857529 29 C 9.171766 4.960037 11.020406 2.426864 8.756833 30 C 10.036755 5.219096 12.180712 2.803780 9.740340 31 C 11.265967 6.624002 13.452542 4.232337 10.820602 32 H 4.950253 4.211221 4.844616 5.688423 6.038151 33 H 3.198084 3.824755 6.131997 4.665125 3.871316 34 H 2.646750 4.615216 5.107985 6.066519 4.137748 35 H 6.410842 4.871571 5.727230 4.901589 6.527969 36 H 6.153624 5.781597 4.315862 6.398557 6.582422 37 H 7.009734 4.634227 5.932763 5.355315 7.593268 38 H 3.677086 5.671020 5.124263 5.635904 3.138827 39 H 4.687605 7.285931 3.372894 7.435118 4.276381 40 H 5.058646 8.515418 2.162745 9.990333 6.336682 41 H 5.779230 9.439995 2.145544 9.850803 5.539159 42 H 1.081145 6.945194 5.176051 8.214261 3.150664 43 H 7.614910 1.080595 9.826310 2.948789 8.471248 44 H 3.136799 8.480321 6.223309 8.509512 1.081494 45 H 8.945803 2.727639 11.342265 2.165852 9.366095 46 H 7.472906 4.044678 8.889760 2.147375 7.148148 47 H 10.705028 5.068019 13.198551 3.408812 10.745012 48 H 9.528162 5.902218 11.180897 3.410001 8.893862 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141343 8.078519 7.520929 8.394567 33 H 5.708472 5.023839 6.822110 6.258426 7.064918 34 H 7.066146 6.560798 8.294021 7.866667 8.653694 35 H 6.255864 4.668959 7.193446 5.858907 7.028314 36 H 7.707181 6.350268 8.764363 7.592813 8.719438 37 H 6.542117 5.514533 7.633458 6.769499 7.737412 38 H 6.934638 5.331881 7.797827 6.407273 7.572462 39 H 8.812569 7.055140 9.703357 8.132265 9.405401 40 H 11.149436 10.262837 12.389814 11.595017 12.599720 41 H 11.223663 9.517513 12.161539 10.599229 11.882324 42 H 9.151819 8.584052 10.278401 9.774548 10.567667 43 H 2.916965 4.325222 4.253995 5.325392 5.300530 44 H 9.582615 8.226190 10.304313 9.050345 10.063818 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872975 2.146667 3.397595 47 H 2.146508 3.873729 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794766 0.000000 33 H 8.384873 3.251643 0.000000 34 H 10.017021 2.606213 1.778850 0.000000 35 H 8.269213 3.059450 4.266831 4.749619 0.000000 36 H 9.998118 2.496745 4.716836 4.526850 1.776020 37 H 9.044942 2.473782 4.854944 4.877592 1.774119 38 H 8.742543 4.034329 2.601246 3.460970 3.493051 39 H 10.555997 4.319708 4.530219 4.581095 3.546421 40 H 13.958632 4.494198 6.149633 4.650788 6.437641 41 H 13.028851 5.806668 6.602039 6.115926 5.556278 42 H 11.842674 4.914945 3.580117 2.546624 6.846554 43 H 6.634817 5.143028 4.667054 5.398036 5.927136 44 H 11.047597 6.969086 4.766395 5.189974 7.122488 45 H 4.580813 6.844863 5.865854 7.050673 6.737490 46 H 4.596481 5.573976 4.588301 6.089858 3.781705 47 H 2.676233 8.956400 7.684978 9.113144 8.222550 48 H 2.676185 8.049022 6.780476 8.413891 6.059021 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990483 4.822314 0.000000 39 H 3.172077 4.712615 2.411790 0.000000 40 H 4.930458 6.132232 6.056362 4.951074 0.000000 41 H 4.521868 6.288925 4.768183 2.498499 4.300607 42 H 6.420123 7.187036 4.508407 5.357711 4.702276 43 H 6.815466 5.592509 6.667468 8.347224 9.355094 44 H 7.266490 8.339003 3.662843 4.660625 7.154883 45 H 8.032700 6.783855 7.431864 9.306687 11.177770 46 H 5.499909 4.866832 4.470470 6.054676 9.518193 47 H 9.758751 8.563456 8.810098 10.753452 13.285558 48 H 7.825604 7.159714 6.524827 8.119470 11.945123 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485521 7.610383 0.000000 44 H 5.806682 4.167879 9.291106 0.000000 45 H 11.654231 9.146123 2.249346 10.006653 0.000000 46 H 8.509545 8.080339 4.798977 7.538895 4.298494 47 H 13.206987 11.060175 4.700281 11.197279 2.451451 48 H 10.551837 10.217437 6.348166 9.072808 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478871 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741431 0.0622860 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2514359417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1151. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3440 3145. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1151. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000387 -0.000003103 -0.000002174 2 9 0.000000316 -0.000002288 -0.000000814 3 9 -0.000000142 0.000001428 -0.000000210 4 8 -0.000000128 0.000001450 0.000000553 5 7 0.000000096 -0.000001021 0.000002954 6 7 0.000000202 -0.000000187 -0.000001394 7 7 -0.000000182 0.000000319 0.000003675 8 7 -0.000000052 -0.000001089 0.000005232 9 7 -0.000000251 0.000002433 -0.000000017 10 6 -0.000000014 0.000000033 0.000000099 11 6 0.000000039 -0.000000345 -0.000001675 12 6 0.000000086 -0.000001327 0.000001370 13 6 -0.000000056 0.000000447 -0.000000101 14 6 -0.000000016 0.000001043 -0.000002883 15 6 0.000000184 -0.000001152 -0.000001487 16 6 0.000000007 -0.000000829 -0.000000308 17 6 -0.000000232 0.000001979 0.000000342 18 6 0.000000062 -0.000001187 -0.000001487 19 6 0.000000189 -0.000000457 -0.000000419 20 6 -0.000000347 0.000002337 0.000000282 21 6 0.000000040 -0.000001864 0.000003854 22 6 0.000000454 -0.000002875 -0.000001834 23 6 -0.000000139 0.000001158 -0.000000288 24 6 0.000000137 -0.000000445 -0.000001126 25 6 -0.000000244 0.000000275 0.000005201 26 6 0.000000249 -0.000001376 -0.000001230 27 6 -0.000000111 0.000001244 -0.000000855 28 6 0.000000112 -0.000000672 -0.000000859 29 6 -0.000000279 0.000001956 -0.000000452 30 6 -0.000000087 0.000001057 -0.000000603 31 6 -0.000000250 0.000001781 -0.000000226 32 1 0.000000230 -0.000001322 -0.000002147 33 1 0.000000115 -0.000001493 0.000001427 34 1 0.000000265 -0.000002498 0.000000889 35 1 -0.000000148 0.000002083 -0.000002446 36 1 -0.000000074 0.000001588 -0.000002904 37 1 0.000000049 0.000000743 -0.000004091 38 1 -0.000000263 0.000001576 0.000001778 39 1 -0.000000370 0.000002931 0.000000646 40 1 0.000000176 -0.000001437 -0.000000842 41 1 -0.000000444 0.000003580 0.000000515 42 1 0.000000247 -0.000003012 0.000003441 43 1 0.000000512 -0.000003836 -0.000002015 44 1 -0.000000352 0.000001173 0.000006060 45 1 0.000000405 -0.000002641 -0.000001617 46 1 -0.000000197 0.000001927 -0.000000620 47 1 0.000000207 -0.000001352 -0.000001059 48 1 -0.000000387 0.000003269 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006060 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000032 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 104 DE= -1.64D-11 DEPred=-6.36D-12 R= 2.57D+00 Trust test= 2.57D+00 RLast= 9.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00048 0.00202 0.00329 0.00366 0.00508 Eigenvalues --- 0.00530 0.00993 0.01261 0.01369 0.01483 Eigenvalues --- 0.01750 0.01813 0.01843 0.01956 0.02061 Eigenvalues --- 0.02106 0.02129 0.02151 0.02162 0.02168 Eigenvalues --- 0.02180 0.02191 0.02197 0.02226 0.02235 Eigenvalues --- 0.02245 0.02261 0.02268 0.02293 0.02320 Eigenvalues --- 0.02451 0.02504 0.02927 0.03776 0.04077 Eigenvalues --- 0.04769 0.04908 0.05173 0.05549 0.05594 Eigenvalues --- 0.05665 0.05839 0.06030 0.06269 0.06707 Eigenvalues --- 0.06877 0.07981 0.08910 0.09274 0.12376 Eigenvalues --- 0.13465 0.14686 0.14808 0.15868 0.15919 Eigenvalues --- 0.15970 0.15998 0.16007 0.16008 0.16011 Eigenvalues --- 0.16061 0.16113 0.16278 0.16391 0.17170 Eigenvalues --- 0.17822 0.18291 0.19681 0.20613 0.21711 Eigenvalues --- 0.22390 0.22497 0.22830 0.23455 0.23877 Eigenvalues --- 0.23975 0.24252 0.24598 0.24780 0.24974 Eigenvalues --- 0.25088 0.25795 0.26000 0.26243 0.27118 Eigenvalues --- 0.27651 0.28842 0.29345 0.30296 0.31682 Eigenvalues --- 0.32217 0.32706 0.33669 0.34401 0.34437 Eigenvalues --- 0.34481 0.34543 0.34637 0.34832 0.35209 Eigenvalues --- 0.35388 0.35395 0.35452 0.35482 0.35522 Eigenvalues --- 0.35605 0.35632 0.35893 0.36014 0.36368 Eigenvalues --- 0.38146 0.40768 0.41326 0.41695 0.42160 Eigenvalues --- 0.42839 0.43317 0.44641 0.45277 0.45534 Eigenvalues --- 0.46329 0.46982 0.47056 0.47536 0.47631 Eigenvalues --- 0.47699 0.48517 0.49692 0.51522 0.51770 Eigenvalues --- 0.53400 0.54838 0.55556 0.56637 0.60986 Eigenvalues --- 0.62356 0.65268 1.25312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.19478397D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23752 0.76248 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 -0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 -0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 -0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 -0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 -0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 -0.00000 0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05945 0.00000 -0.00000 0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 -0.00000 0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 -0.00000 0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 0.00000 2.65279 R41 2.65171 0.00000 0.00000 -0.00000 0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 -0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 -0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 -0.00000 0.00000 1.56321 A2 1.86957 0.00000 -0.00000 0.00000 -0.00000 1.86957 A3 2.09797 -0.00000 0.00000 -0.00000 0.00000 2.09797 A4 1.91030 0.00000 -0.00000 0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 -0.00000 0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 -0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 0.00000 1.97257 A17 1.85446 0.00000 -0.00000 0.00000 -0.00000 1.85446 A18 1.92019 0.00000 -0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 -0.00000 0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 -0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 -0.00000 0.00000 1.89190 A23 1.87693 -0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 0.00000 1.90526 A27 2.14809 -0.00000 -0.00000 0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 -0.00000 0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 -0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 -0.00000 0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 0.00000 0.00000 -0.00000 0.00000 1.99993 A46 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 -0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 0.00000 0.00000 -0.00000 0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 0.00000 -0.00000 1.92312 A58 2.10529 -0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 -0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 -0.00000 0.00000 2.12927 A63 2.12541 0.00000 0.00000 -0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 -0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 -0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 -0.00000 0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 -0.00000 0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 0.00000 -0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 -0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 -0.00000 0.00000 -0.00000 -2.80481 D6 -0.72555 -0.00000 -0.00000 0.00000 -0.00000 -0.72555 D7 1.39688 0.00000 -0.00000 0.00000 -0.00000 1.39688 D8 3.11396 0.00000 0.00000 -0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 0.00000 -0.00127 D10 -0.98122 0.00000 0.00000 -0.00000 0.00000 -0.98121 D11 1.10596 0.00000 0.00000 -0.00000 0.00000 1.10597 D12 -3.11946 0.00000 0.00000 -0.00000 0.00000 -3.11946 D13 2.12777 0.00000 0.00001 -0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 -0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00001 -0.00000 0.00000 -0.01047 D16 -0.00372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 -0.00000 0.00000 -3.13848 D18 -3.11543 0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03300 0.00000 -0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 0.00000 0.00000 -0.00000 0.00000 0.00547 D23 -3.13712 0.00000 0.00000 -0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 -0.00000 0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00001 -0.00000 0.00000 -0.92454 D31 1.24659 0.00000 0.00001 -0.00000 0.00000 1.24659 D32 -2.98886 0.00000 0.00001 -0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00001 -0.00000 0.00000 -2.99464 D34 -0.82351 0.00000 0.00001 -0.00000 0.00000 -0.82351 D35 1.22423 0.00000 0.00001 -0.00000 0.00000 1.22423 D36 1.17166 0.00000 0.00001 -0.00000 0.00000 1.17166 D37 -2.94039 0.00000 0.00001 -0.00000 0.00000 -2.94039 D38 -0.89265 0.00000 0.00001 -0.00000 0.00000 -0.89265 D39 1.15748 0.00000 0.00000 -0.00000 -0.00000 1.15748 D40 -0.92716 0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 -0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 -0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 -0.00000 0.00000 1.12353 D51 -2.01310 0.00000 0.00000 -0.00000 0.00000 -2.01310 D52 -0.98933 0.00000 0.00000 -0.00000 0.00000 -0.98933 D53 2.15723 0.00000 0.00000 -0.00000 0.00000 2.15723 D54 1.12785 0.00000 0.00000 -0.00000 0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 0.00000 -0.97541 D56 -3.06325 0.00000 0.00000 -0.00000 0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 -0.00000 0.00000 -3.11782 D61 1.06209 0.00000 0.00000 -0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 -0.00000 0.00000 -1.02574 D63 1.92716 0.00000 0.00002 -0.00001 0.00001 1.92718 D64 -1.24577 0.00000 0.00002 -0.00001 0.00001 -1.24575 D65 -2.17269 0.00000 0.00002 -0.00001 0.00001 -2.17267 D66 0.93757 0.00000 0.00002 -0.00001 0.00001 0.93758 D67 -0.11054 0.00000 0.00002 -0.00001 0.00001 -0.11052 D68 2.99972 0.00000 0.00002 -0.00001 0.00001 2.99973 D69 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D71 3.13560 0.00000 -0.00000 0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 0.00000 0.00000 -0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 -0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 -0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 -0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14053 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 0.00000 0.00000 -0.00185 D89 -3.12054 0.00000 0.00002 0.00001 0.00003 -3.12051 D90 0.02137 0.00000 0.00002 0.00001 0.00003 0.02140 D91 0.01993 0.00000 0.00002 0.00001 0.00003 0.01996 D92 -3.12134 0.00000 0.00002 0.00001 0.00003 -3.12131 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 -0.00000 0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 0.00000 0.00000 -3.14121 D111 3.13988 0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14104 0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 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=-1.143020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751644 -1.713768 2.562433 2 9 0 -3.569251 -1.143967 1.731347 3 9 0 -7.010167 -1.112401 -1.439011 4 8 0 -0.873666 0.291276 -1.258009 5 7 0 -2.131475 2.040657 0.731698 6 7 0 1.550473 -1.017444 0.229474 7 7 0 -1.824200 2.743509 -0.380954 8 7 0 -3.485752 3.761321 0.752644 9 7 0 8.661940 0.927530 -1.671020 10 6 0 -1.561457 -0.209435 -0.138597 11 6 0 -0.886584 -1.561867 0.255940 12 6 0 -1.438707 0.801553 1.026241 13 6 0 -3.038260 -0.457414 -0.476343 14 6 0 -0.805189 -2.513038 -0.941178 15 6 0 0.478584 -1.382888 0.865910 16 6 0 -3.968997 -0.908066 0.461426 17 6 0 -3.519362 -0.241665 -1.770112 18 6 0 2.652346 -0.968150 1.054880 19 6 0 -5.304111 -1.135616 0.170101 20 6 0 -4.850925 -0.455912 -2.113850 21 6 0 -3.122975 2.659227 1.391456 22 6 0 2.404351 -1.315398 2.360723 23 6 0 -5.722295 -0.899867 -1.131301 24 6 0 3.949168 -0.565485 0.491103 25 6 0 -2.666651 3.762965 -0.324935 26 6 0 5.113461 -0.519693 1.274023 27 6 0 4.034988 -0.215418 -0.865042 28 6 0 6.325597 -0.136992 0.724149 29 6 0 5.242173 0.168900 -1.426835 30 6 0 6.397477 0.210524 -0.633517 31 6 0 7.645522 0.605692 -1.205359 32 1 0 -1.526741 -2.011915 1.020662 33 1 0 -0.380804 1.026758 1.183429 34 1 0 -1.859971 0.400831 1.948010 35 1 0 -0.152248 -2.099654 -1.711243 36 1 0 -1.796755 -2.677392 -1.370566 37 1 0 -0.403610 -3.479049 -0.624236 38 1 0 -1.072804 1.246467 -1.314441 39 1 0 -2.815685 0.097145 -2.521982 40 1 0 -5.988983 -1.484028 0.933911 41 1 0 -5.210743 -0.284929 -3.122161 42 1 0 -3.536309 2.282146 2.316571 43 1 0 3.087458 -1.360499 3.196795 44 1 0 -2.681042 4.529539 -1.087684 45 1 0 5.079877 -0.785948 2.325172 46 1 0 3.137077 -0.249146 -1.471461 47 1 0 7.218677 -0.105763 1.339018 48 1 0 5.296500 0.437583 -2.476499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753222 4.678896 0.000000 4 O 4.610598 4.273448 6.297596 0.000000 5 N 5.075399 3.634326 6.201241 2.932806 0.000000 6 N 2.562361 5.336967 8.722237 3.130783 4.812582 7 N 5.930077 4.755995 6.548418 2.772398 1.351449 8 N 7.155938 5.002667 6.401408 4.786118 2.189792 9 N 9.352613 12.863485 15.806014 9.565729 11.113502 10 C 3.861219 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392979 3.841130 12 C 3.672106 2.970091 6.386067 2.407791 1.449849 13 C 5.017565 2.372172 4.139056 2.420126 2.919243 14 C 3.916356 4.081273 6.380547 2.822986 5.029282 15 C 1.749924 4.146208 7.840103 3.023647 4.307097 16 C 5.229516 1.352089 3.591953 3.738444 3.484896 17 C 6.259355 3.616193 3.612967 2.746995 3.659819 18 C 2.537978 6.260735 9.980204 4.400951 5.660593 19 C 6.536794 2.333944 2.345295 4.868713 4.524347 20 C 7.405309 4.111162 2.355570 4.136345 4.661053 21 C 5.958770 3.844343 6.111218 4.205502 1.342007 22 C 1.711966 6.009112 10.154424 5.140235 5.872865 23 C 7.497865 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641955 11.141430 5.201265 6.619975 25 C 7.072216 5.396385 6.623933 4.017219 2.090271 26 C 4.702262 8.717130 12.437613 6.550919 7.703156 27 C 4.977247 8.088751 11.096372 4.950358 6.757568 28 C 6.077373 9.996823 13.545231 7.479422 8.732942 29 C 6.294724 9.451927 12.319160 6.119392 7.907807 30 C 6.767011 10.332614 13.496810 7.298358 8.829282 31 C 8.191564 11.724193 14.757902 8.525151 10.069806 32 H 2.767126 2.330291 6.076766 3.305078 4.107620 33 H 3.270256 3.895954 7.443228 2.597011 2.072897 34 H 3.416076 2.314083 6.347149 3.356093 2.059650 35 H 4.385229 4.943752 6.933962 2.538191 5.198795 36 H 4.784494 3.887801 5.443670 3.110909 5.176054 37 H 3.821739 4.585048 7.064805 3.852009 5.940642 38 H 5.207854 4.606870 6.389997 0.977358 2.436843 39 H 6.469661 4.494334 4.497723 2.325243 3.851209 40 H 6.938365 2.570340 2.609920 5.841463 5.229212 41 H 8.360995 5.195092 2.599159 4.755767 5.453665 42 H 5.866372 3.475892 6.139629 4.881686 2.131596 43 H 2.446067 6.819546 11.113698 6.185802 6.699390 44 H 8.005346 6.397228 7.120129 4.610693 3.131567 45 H 4.432917 8.676879 12.666681 7.031662 7.907747 46 H 4.909960 7.485554 10.183949 4.052613 6.152621 47 H 6.775319 10.844869 14.532404 8.508126 9.612559 48 H 7.118627 9.940262 12.447203 6.291030 8.248465 6 7 8 9 10 6 N 0.000000 7 N 5.089775 0.000000 8 N 6.962317 2.254271 0.000000 9 N 7.613656 10.720130 12.707121 0.000000 10 C 3.236118 2.974500 4.501569 10.399945 0.000000 11 C 2.497268 4.452081 5.944638 10.054083 1.562109 12 C 3.588703 2.428991 3.609082 10.455341 1.547260 13 C 4.676354 3.424755 4.416829 11.842297 1.535094 14 C 3.025949 5.383635 7.030080 10.099342 2.553951 15 C 1.299056 4.887191 6.495512 8.873633 2.558866 16 C 5.525425 4.317842 4.703351 12.940530 2.577666 17 C 5.504852 3.703323 4.731736 12.237686 2.548779 18 C 1.377625 5.989783 7.754707 6.865810 4.444792 19 C 6.855859 5.240330 5.256023 14.237165 3.867889 20 C 6.839912 4.732895 5.278783 13.590715 3.844864 21 C 6.058814 2.198944 1.324499 12.298852 3.606747 22 C 2.315191 6.470870 7.940547 7.774517 4.816366 23 C 7.399911 5.388168 5.502549 14.509890 4.332982 24 C 2.454883 6.711311 8.606258 5.395748 5.557902 25 C 6.398735 1.323689 1.353553 11.755365 4.127486 26 C 3.746161 7.843378 9.620051 4.833160 6.829808 27 C 2.830905 6.581769 8.659843 4.833696 5.643399 28 C 4.880749 8.714226 10.557472 3.511202 7.934431 29 C 4.216564 7.593161 9.686706 3.511404 6.934845 30 C 5.074062 8.606729 10.592819 2.591969 7.985358 31 C 6.468612 9.742974 11.734438 1.163411 9.304347 32 H 3.329294 4.966595 6.102442 10.940508 2.143366 33 H 2.969616 2.734579 4.159821 9.483087 2.160987 34 H 4.073819 3.303558 3.919815 11.139363 2.194416 35 H 2.799432 5.293517 7.178719 9.319623 2.834081 36 H 4.064418 5.510558 6.986970 11.066618 2.768379 37 H 3.256803 6.387291 7.988639 10.133998 3.502403 38 H 3.793487 1.917584 4.052116 9.746492 1.934177 39 H 5.279787 3.545460 4.959672 11.539045 2.710647 40 H 7.586655 6.078352 5.814869 15.074841 4.730523 41 H 7.581826 5.306065 5.861898 14.000972 4.714302 42 H 6.412381 3.228129 2.153226 12.904773 4.016948 43 H 3.359316 7.332636 8.684123 7.746325 5.836283 44 H 7.099975 2.103223 2.150471 11.915452 4.961059 45 H 4.111233 8.212580 9.824484 5.633537 7.107028 46 H 2.449647 5.895715 8.055578 5.652301 4.884089 47 H 5.847289 9.635885 11.396620 3.494429 8.904204 48 H 4.844802 7.772578 9.929881 3.495001 7.274337 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530084 0.000000 14 C 1.531156 3.906225 3.070549 0.000000 15 C 1.505915 2.910927 3.876382 2.488147 0.000000 16 C 3.157681 3.105509 1.395984 3.814829 4.491107 17 C 3.574820 3.638272 1.397084 3.634969 4.922862 18 C 3.676253 4.457509 5.915107 4.280826 2.221027 19 C 4.438873 4.407601 2.451923 4.834514 5.829653 20 C 4.749215 4.804647 2.442783 4.687741 6.175915 21 C 4.910039 2.533988 3.634460 6.129081 5.439313 22 C 3.914219 4.586002 6.197346 4.757944 2.438770 23 C 5.074128 5.089101 2.797995 5.178455 6.532462 24 C 4.942932 5.584296 7.054911 5.333694 3.585189 25 C 5.644457 3.479006 4.239412 6.575182 6.147392 26 C 6.174396 6.688647 8.337758 6.626533 4.732203 27 C 5.224117 5.879840 7.088053 5.358373 4.123977 28 C 7.366481 7.826656 9.445934 7.698507 5.979959 29 C 6.587029 7.145067 8.358305 6.633191 5.509673 30 C 7.549176 8.031805 9.460654 7.706545 6.310352 31 C 8.923595 9.356368 10.761267 9.011703 7.720726 32 H 1.094141 2.814850 2.634803 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150206 2.577937 34 H 2.768171 1.089816 2.828858 4.236815 3.133917 35 H 2.167550 4.191158 3.542739 1.090972 2.748348 36 H 2.172171 4.239804 2.696159 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718950 38 H 3.222966 2.410524 2.732881 3.787455 3.751565 39 H 3.767042 3.870678 2.131130 3.654326 4.951820 40 H 5.147832 5.092879 3.427757 5.607722 6.468715 41 H 5.633870 5.711212 3.427796 5.397228 7.034107 42 H 5.103302 2.873507 3.943807 6.408256 5.626390 43 H 4.947948 5.465523 7.199439 5.796884 3.498536 44 H 6.490811 4.462057 5.036967 7.289594 6.982590 45 H 6.362581 6.833690 8.594217 6.948804 4.863916 46 H 4.571323 5.317921 6.258468 4.576883 3.717022 47 H 8.305935 8.710416 10.422281 8.681975 6.876317 48 H 7.049436 7.600307 8.617996 6.949386 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648157 6.826298 0.000000 19 C 1.385344 2.783685 8.007252 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782366 4.309038 6.828286 4.544216 4.997707 22 C 6.662793 7.301169 1.373794 8.015705 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925628 7.810050 1.470282 9.276381 9.178204 25 C 4.912535 4.341972 7.251143 5.585459 5.076436 26 C 9.127004 9.158039 2.511219 10.493989 10.524768 27 C 8.142669 7.608419 2.482822 9.441242 8.976459 28 C 10.326773 10.156550 3.780605 11.685646 11.535623 29 C 9.464198 8.777863 3.762844 10.745979 10.135729 30 C 10.483985 9.991997 4.273869 11.806145 11.364950 31 C 11.830752 11.211226 5.702409 13.138380 12.574322 32 H 2.737854 3.859112 4.307596 3.969871 4.826647 33 H 4.140044 4.492532 3.632654 5.471896 5.749117 34 H 2.893291 4.121991 4.799250 4.169379 5.116495 35 H 4.550599 3.846172 4.098474 5.568709 4.994152 36 H 3.347438 3.009946 5.347784 4.129439 3.849078 37 H 4.527759 4.636981 4.296850 5.489768 5.580047 38 H 4.022891 2.899624 4.939124 5.077612 4.220350 39 H 3.352806 1.084095 6.620284 3.867723 2.148173 40 H 2.152978 3.867071 8.657560 1.083442 3.411898 41 H 3.843479 2.165798 8.929873 3.401673 1.084156 42 H 3.715675 4.803217 7.103221 4.406082 5.371575 43 H 7.581590 8.340985 2.220599 8.923557 9.593705 44 H 5.798803 4.892124 7.953628 6.368398 5.533185 45 H 9.239621 9.540152 2.745860 10.611023 10.882770 46 H 7.393681 6.663139 2.671016 8.644894 8.016458 47 H 11.250685 11.179921 4.655730 12.619317 12.558671 48 H 9.812829 8.870162 4.630147 11.038677 10.193139 21 22 23 24 25 21 C 0.000000 22 C 6.876660 0.000000 23 C 5.078181 8.854901 0.000000 24 C 7.824615 2.538564 9.812298 0.000000 25 C 2.091044 7.662740 5.632867 7.947984 0.000000 26 C 8.829394 3.025449 11.106022 1.403794 9.023745 27 C 8.036903 3.778160 9.784883 1.403225 7.812248 28 C 9.876217 4.409443 12.213778 2.425971 9.857524 29 C 9.171706 4.960037 11.020397 2.426864 8.756768 30 C 10.036716 5.219097 12.180707 2.803780 9.740302 31 C 11.265922 6.624003 13.452536 4.232337 10.820557 32 H 4.950254 4.211221 4.844612 5.688424 6.038151 33 H 3.198083 3.824761 6.131997 4.665105 3.871316 34 H 2.646750 4.615216 5.107985 6.066501 4.137748 35 H 6.410843 4.871567 5.727237 4.901593 6.527969 36 H 6.153627 5.781594 4.315867 6.398561 6.582421 37 H 7.009735 4.634222 5.932765 5.355326 7.593267 38 H 3.677087 5.671030 5.124262 5.635898 3.138827 39 H 4.687610 7.285936 3.372894 7.435119 4.276384 40 H 5.058647 8.515414 2.162745 9.990327 6.336680 41 H 5.779236 9.439997 2.145544 9.850805 5.539163 42 H 1.081145 6.945193 5.176057 8.214238 3.150664 43 H 7.614915 1.080595 9.826309 2.948789 8.471260 44 H 3.136799 8.480331 6.223309 8.509496 1.081494 45 H 8.945828 2.727641 11.342271 2.165852 9.366129 46 H 7.472829 4.044677 8.889748 2.147374 7.148064 47 H 10.705031 5.068021 13.198554 3.408812 10.745022 48 H 9.528081 5.902218 11.180884 3.410001 8.893771 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141344 8.078519 7.520930 8.394568 33 H 5.708473 5.023788 6.822101 6.258375 7.064886 34 H 7.066143 6.560760 8.294011 7.866627 8.653667 35 H 6.255859 4.668977 7.193445 5.858924 7.028322 36 H 7.707178 6.350283 8.764363 7.592828 8.719446 37 H 6.542113 5.514565 7.633461 6.769532 7.737430 38 H 6.934647 5.331848 7.797829 6.407239 7.572445 39 H 8.812576 7.055131 9.703361 8.132254 9.405398 40 H 11.149434 10.262826 12.389810 11.595005 12.599712 41 H 11.223669 9.517508 12.161543 10.599223 11.882323 42 H 9.151816 8.583999 10.278387 9.774489 10.567627 43 H 2.916966 4.325221 4.253997 5.325393 5.300531 44 H 9.582624 8.226132 10.304310 9.050278 10.063780 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794766 0.000000 33 H 8.384838 3.251645 0.000000 34 H 10.016991 2.606215 1.778850 0.000000 35 H 8.269222 3.059450 4.266827 4.749619 0.000000 36 H 9.998127 2.496745 4.716835 4.526853 1.776020 37 H 9.044963 2.473781 4.854942 4.877592 1.774120 38 H 8.742523 4.034329 2.601247 3.460970 3.493050 39 H 10.555992 4.319704 4.530220 4.581096 3.546424 40 H 13.958623 4.494196 6.149633 4.650788 6.437648 41 H 13.028849 5.806663 6.602041 6.115928 5.556284 42 H 11.842628 4.914947 3.580116 2.546624 6.846556 43 H 6.634818 5.143027 4.667063 5.398037 5.927131 44 H 11.047550 6.969085 4.766396 5.189974 7.122487 45 H 4.580813 6.844863 5.865877 7.050687 6.737478 46 H 4.596481 5.573977 4.588229 6.089806 3.781736 47 H 2.676233 8.956400 7.684980 9.113142 8.222544 48 H 2.676185 8.049024 6.780410 8.413840 6.059046 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990479 4.822313 0.000000 39 H 3.172071 4.712612 2.411790 0.000000 40 H 4.930467 6.132236 6.056361 4.951074 0.000000 41 H 4.521867 6.288924 4.768183 2.498499 4.300607 42 H 6.420128 7.187038 4.508408 5.357717 4.702279 43 H 6.815462 5.592503 6.667480 8.347229 9.355089 44 H 7.266487 8.339002 3.662842 4.660628 7.154880 45 H 8.032690 6.783837 7.431889 9.306700 11.177772 46 H 5.499932 4.866881 4.470415 6.054658 9.518178 47 H 9.758747 8.563451 8.810109 10.753461 13.285556 48 H 7.825626 7.159758 6.524776 8.119452 11.945108 41 42 43 44 45 41 H 0.000000 42 H 6.242869 0.000000 43 H 10.485523 7.610385 0.000000 44 H 5.806684 4.167878 9.291120 0.000000 45 H 11.654241 9.146144 2.249348 10.006691 0.000000 46 H 8.509535 8.080267 4.798976 7.538808 4.298494 47 H 13.206995 11.060174 4.700283 11.197292 2.451451 48 H 10.551827 10.217360 6.348166 9.072711 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741427 0.0622862 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2519221383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1450 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2722 1899. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000417 -0.000003119 -0.000002132 2 9 0.000000314 -0.000002316 -0.000000730 3 9 -0.000000163 0.000001429 -0.000000230 4 8 -0.000000170 0.000001460 0.000000585 5 7 -0.000000118 -0.000001018 0.000003151 6 7 0.000000111 -0.000000241 -0.000001361 7 7 -0.000000061 0.000000314 0.000003636 8 7 -0.000000039 -0.000001247 0.000005346 9 7 -0.000000344 0.000002386 0.000000020 10 6 -0.000000051 0.000000032 0.000000124 11 6 0.000000051 -0.000000354 -0.000001678 12 6 0.000000137 -0.000001382 0.000001311 13 6 -0.000000082 0.000000431 -0.000000053 14 6 -0.000000021 0.000001081 -0.000002873 15 6 0.000000197 -0.000001095 -0.000001605 16 6 0.000000045 -0.000000755 -0.000000533 17 6 -0.000000174 0.000001987 0.000000425 18 6 0.000000149 -0.000001184 -0.000001498 19 6 0.000000151 -0.000000469 -0.000000453 20 6 -0.000000323 0.000002354 0.000000247 21 6 0.000000093 -0.000001837 0.000003774 22 6 0.000000429 -0.000002843 -0.000001822 23 6 -0.000000142 0.000001112 -0.000000154 24 6 0.000000126 -0.000000442 -0.000001163 25 6 -0.000000291 0.000000388 0.000005124 26 6 0.000000160 -0.000001367 -0.000001256 27 6 -0.000000138 0.000001209 -0.000000750 28 6 0.000000086 -0.000000674 -0.000000770 29 6 -0.000000379 0.000001923 -0.000000507 30 6 -0.000000198 0.000001015 -0.000000551 31 6 0.000000090 0.000001894 -0.000000381 32 1 0.000000259 -0.000001340 -0.000002144 33 1 0.000000120 -0.000001483 0.000001433 34 1 0.000000278 -0.000002477 0.000000857 35 1 -0.000000160 0.000002069 -0.000002437 36 1 -0.000000065 0.000001583 -0.000002905 37 1 0.000000056 0.000000733 -0.000004101 38 1 -0.000000251 0.000001567 0.000001787 39 1 -0.000000375 0.000002950 0.000000640 40 1 0.000000194 -0.000001440 -0.000000848 41 1 -0.000000455 0.000003587 0.000000501 42 1 0.000000270 -0.000002996 0.000003363 43 1 0.000000523 -0.000003821 -0.000002003 44 1 -0.000000348 0.000001193 0.000006051 45 1 0.000000395 -0.000002623 -0.000001593 46 1 -0.000000178 0.000001905 -0.000000636 47 1 0.000000231 -0.000001325 -0.000001055 48 1 -0.000000357 0.000003247 -0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006051 RMS 0.000001642 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 0.000000040 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 105 DE= 1.73D-11 DEPred=-1.14D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 ITU= 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00034 0.00196 0.00332 0.00367 0.00514 Eigenvalues --- 0.00534 0.00996 0.01274 0.01375 0.01485 Eigenvalues --- 0.01754 0.01816 0.01855 0.01956 0.02061 Eigenvalues --- 0.02106 0.02129 0.02151 0.02163 0.02169 Eigenvalues --- 0.02180 0.02191 0.02197 0.02226 0.02236 Eigenvalues --- 0.02245 0.02261 0.02268 0.02293 0.02323 Eigenvalues --- 0.02451 0.02505 0.02934 0.03786 0.04189 Eigenvalues --- 0.04780 0.04920 0.05192 0.05557 0.05598 Eigenvalues --- 0.05666 0.05835 0.06056 0.06286 0.06715 Eigenvalues --- 0.06867 0.07992 0.08910 0.09279 0.12396 Eigenvalues --- 0.13452 0.14695 0.14808 0.15866 0.15924 Eigenvalues --- 0.15972 0.15998 0.16007 0.16008 0.16011 Eigenvalues --- 0.16063 0.16127 0.16283 0.16385 0.17164 Eigenvalues --- 0.17846 0.18287 0.19632 0.20599 0.21716 Eigenvalues --- 0.22405 0.22500 0.22904 0.23467 0.23879 Eigenvalues --- 0.23983 0.24255 0.24598 0.24790 0.24974 Eigenvalues --- 0.25094 0.25796 0.26013 0.26249 0.27125 Eigenvalues --- 0.27661 0.28839 0.29384 0.30581 0.31677 Eigenvalues --- 0.32246 0.32803 0.33682 0.34426 0.34455 Eigenvalues --- 0.34502 0.34565 0.34648 0.34832 0.35211 Eigenvalues --- 0.35387 0.35396 0.35454 0.35483 0.35524 Eigenvalues --- 0.35605 0.35642 0.35897 0.36026 0.36359 Eigenvalues --- 0.38200 0.40800 0.41377 0.41713 0.42153 Eigenvalues --- 0.42856 0.43335 0.44680 0.45342 0.45512 Eigenvalues --- 0.46336 0.47047 0.47081 0.47538 0.47628 Eigenvalues --- 0.47702 0.48531 0.49856 0.51497 0.51796 Eigenvalues --- 0.53417 0.54822 0.55617 0.56609 0.61055 Eigenvalues --- 0.62321 0.65259 1.25326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.42278497D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33239 0.66761 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 -0.00000 0.00000 0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 -0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 -0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 -0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 -0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 -0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 -0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 -0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 -0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 -0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 -0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 -0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 -0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 -0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 0.00000 1.79182 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 -0.00000 0.00000 0.00000 1.92571 A15 1.94263 0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 -0.00000 0.00000 0.00000 1.90526 A27 2.14809 0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 -0.00000 0.00000 0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 -0.00000 0.00000 0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 -0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 -0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 -0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 -0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 -0.00000 0.00000 0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 -0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 -0.00000 0.00000 0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 -0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 0.00000 0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 0.00000 0.00000 -0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72555 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 -0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 -0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00001 0.00000 -0.98121 D11 1.10597 0.00000 -0.00000 0.00000 0.00000 1.10597 D12 -3.11946 -0.00000 -0.00000 0.00000 0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 0.00001 0.00000 2.12778 D14 -2.06823 0.00000 -0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 -0.00000 -0.00000 0.00001 0.00000 -0.01046 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 0.00000 -0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 -0.00000 0.00000 -0.00000 0.03300 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 -0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 -0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 -0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 -0.00000 -0.00000 0.00001 0.00001 -0.92454 D31 1.24659 0.00000 -0.00000 0.00001 0.00001 1.24660 D32 -2.98885 -0.00000 -0.00000 0.00001 0.00001 -2.98885 D33 -2.99464 -0.00000 -0.00000 0.00001 0.00001 -2.99464 D34 -0.82351 0.00000 -0.00000 0.00001 0.00001 -0.82350 D35 1.22423 -0.00000 -0.00000 0.00001 0.00001 1.22424 D36 1.17166 -0.00000 -0.00000 0.00001 0.00000 1.17167 D37 -2.94039 0.00000 -0.00000 0.00001 0.00001 -2.94038 D38 -0.89265 -0.00000 -0.00000 0.00001 0.00000 -0.89264 D39 1.15748 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 0.00000 0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 0.00000 0.04713 D50 1.12353 -0.00000 -0.00000 0.00000 0.00000 1.12353 D51 -2.01310 -0.00000 -0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 -0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 -0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 -0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 -0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 -0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 -0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 0.00000 1.06210 D62 -1.02574 -0.00000 -0.00000 0.00000 0.00000 -1.02573 D63 1.92718 -0.00000 -0.00001 0.00002 0.00001 1.92718 D64 -1.24575 -0.00000 -0.00001 0.00002 0.00001 -1.24575 D65 -2.17267 -0.00000 -0.00001 0.00002 0.00001 -2.17266 D66 0.93758 -0.00000 -0.00001 0.00002 0.00001 0.93759 D67 -0.11052 -0.00000 -0.00001 0.00002 0.00001 -0.11052 D68 2.99973 -0.00000 -0.00001 0.00002 0.00001 2.99974 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 -0.00000 0.00000 0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 -0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 -0.00000 0.00000 0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12051 -0.00000 -0.00002 -0.00001 -0.00003 -3.12054 D90 0.02140 -0.00000 -0.00002 -0.00001 -0.00003 0.02137 D91 0.01996 -0.00000 -0.00002 -0.00001 -0.00003 0.01993 D92 -3.12131 -0.00000 -0.00002 -0.00001 -0.00003 -3.12134 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14086 0.00000 0.00000 -0.00000 0.00000 3.14086 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 -0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13989 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 -0.00000 0.00000 0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 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 0.000018 0.000004 NO Predicted change in Energy=-7.814686D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713795 2.562422 2 9 0 -3.569246 -1.143961 1.731350 3 9 0 -7.010175 -1.112388 -1.438993 4 8 0 -0.873668 0.291269 -1.258019 5 7 0 -2.131463 2.040654 0.731694 6 7 0 1.550471 -1.017447 0.229469 7 7 0 -1.824194 2.743504 -0.380961 8 7 0 -3.485732 3.761324 0.752650 9 7 0 8.661935 0.927556 -1.671004 10 6 0 -1.561456 -0.209439 -0.138603 11 6 0 -0.886587 -1.561874 0.255931 12 6 0 -1.438697 0.801549 1.026234 13 6 0 -3.038262 -0.457414 -0.476343 14 6 0 -0.805193 -2.513042 -0.941188 15 6 0 0.478582 -1.382900 0.865902 16 6 0 -3.968997 -0.908061 0.461431 17 6 0 -3.519368 -0.241666 -1.770111 18 6 0 2.652343 -0.968159 1.054876 19 6 0 -5.304112 -1.135606 0.170112 20 6 0 -4.850934 -0.455908 -2.113843 21 6 0 -3.122955 2.659230 1.391460 22 6 0 2.404348 -1.315421 2.360716 23 6 0 -5.722301 -0.899858 -1.131289 24 6 0 3.949164 -0.565486 0.491104 25 6 0 -2.666641 3.762964 -0.324936 26 6 0 5.113451 -0.519667 1.274032 27 6 0 4.034991 -0.215439 -0.865046 28 6 0 6.325586 -0.136959 0.724162 29 6 0 5.242175 0.168885 -1.426836 30 6 0 6.397473 0.210536 -0.633509 31 6 0 7.645518 0.605712 -1.205346 32 1 0 -1.526744 -2.011921 1.020652 33 1 0 -0.380792 1.026750 1.183416 34 1 0 -1.859958 0.400828 1.948005 35 1 0 -0.152249 -2.099660 -1.711252 36 1 0 -1.796759 -2.677391 -1.370579 37 1 0 -0.403620 -3.479056 -0.624247 38 1 0 -1.072805 1.246460 -1.314451 39 1 0 -2.815693 0.097140 -2.521985 40 1 0 -5.988983 -1.484013 0.933925 41 1 0 -5.210755 -0.284926 -3.122153 42 1 0 -3.536283 2.282152 2.316579 43 1 0 3.087457 -1.360532 3.196787 44 1 0 -2.681035 4.529536 -1.087687 45 1 0 5.079861 -0.785903 2.325186 46 1 0 3.137085 -0.249188 -1.471471 47 1 0 7.218661 -0.105708 1.339039 48 1 0 5.296508 0.437553 -2.476503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753217 4.678896 0.000000 4 O 4.610605 4.273448 6.297597 0.000000 5 N 5.075406 3.634323 6.201241 2.932807 0.000000 6 N 2.562361 5.336961 8.722238 3.130784 4.812573 7 N 5.930088 4.755991 6.548414 2.772397 1.351449 8 N 7.155944 5.002664 6.401411 4.786121 2.189792 9 N 9.352613 12.863475 15.806019 9.565728 11.113478 10 C 3.861223 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392979 3.841130 12 C 3.672112 2.970090 6.386068 2.407791 1.449849 13 C 5.017564 2.372172 4.139056 2.420126 2.919243 14 C 3.916352 4.081279 6.380552 2.822983 5.029283 15 C 1.749924 4.146204 7.840102 3.023650 4.307095 16 C 5.229512 1.352089 3.591953 3.738444 3.484895 17 C 6.259355 3.616193 3.612967 2.746996 3.659821 18 C 2.537978 6.260727 9.980203 4.400954 5.660584 19 C 6.536788 2.333944 2.345295 4.868713 4.524346 20 C 7.405308 4.111162 2.355570 4.136346 4.661055 21 C 5.958775 3.844341 6.111222 4.205505 1.342007 22 C 1.711966 6.009104 10.154421 5.140242 5.872865 23 C 7.497861 3.590255 1.341071 4.994406 5.001143 24 C 3.979085 7.641946 11.141431 5.201266 6.619961 25 C 7.072225 5.396380 6.623931 4.017220 2.090271 26 C 4.702262 8.717116 12.437609 6.550915 7.703126 27 C 4.977247 8.088749 11.096379 4.950365 6.757566 28 C 6.077373 9.996809 13.545229 7.479417 8.732912 29 C 6.294724 9.451923 12.319168 6.119397 7.907801 30 C 6.767011 10.332604 13.496813 7.298357 8.829262 31 C 8.191564 11.724183 14.757906 8.525150 10.069784 32 H 2.767124 2.330292 6.076761 3.305078 4.107621 33 H 3.270267 3.895953 7.443228 2.597010 2.072897 34 H 3.416078 2.314082 6.347150 3.356093 2.059650 35 H 4.385225 4.943758 6.933973 2.538190 5.198796 36 H 4.784491 3.887812 5.443677 3.110902 5.176053 37 H 3.821732 4.585052 7.064807 3.852008 5.940642 38 H 5.207865 4.606868 6.389995 0.977358 2.436845 39 H 6.469664 4.494333 4.497723 2.325243 3.851213 40 H 6.938358 2.570340 2.609920 5.841464 5.229210 41 H 8.360994 5.195092 2.599159 4.755767 5.453668 42 H 5.866373 3.475893 6.139638 4.881689 2.131596 43 H 2.446067 6.819538 11.113694 6.185810 6.699393 44 H 8.005357 6.397222 7.120124 4.610693 3.131567 45 H 4.432917 8.676860 12.666674 7.031655 7.907708 46 H 4.909960 7.485557 10.183961 4.052628 6.152635 47 H 6.775319 10.844852 14.532399 8.508119 9.612521 48 H 7.118628 9.940262 12.447216 6.291039 8.248467 6 7 8 9 10 6 N 0.000000 7 N 5.089769 0.000000 8 N 6.962307 2.254271 0.000000 9 N 7.613657 10.720112 12.707091 0.000000 10 C 3.236115 2.974499 4.501570 10.399940 0.000000 11 C 2.497268 4.452080 5.944638 10.054084 1.562109 12 C 3.588692 2.428991 3.609082 10.455322 1.547260 13 C 4.676353 3.424753 4.416831 11.842296 1.535094 14 C 3.025953 5.383633 7.030082 10.099350 2.553951 15 C 1.299056 4.887193 6.495510 8.873633 2.558866 16 C 5.525422 4.317838 4.703350 12.940526 2.577666 17 C 5.504854 3.703321 4.731742 12.237690 2.548779 18 C 1.377625 5.989780 7.754697 6.865811 4.444790 19 C 6.855858 5.240325 5.256023 14.237163 3.867888 20 C 6.839914 4.732893 5.278788 13.590722 3.844865 21 C 6.058802 2.198944 1.324499 12.298822 3.606748 22 C 2.315191 6.470876 7.940546 7.774517 4.816368 23 C 7.399912 5.388164 5.502552 14.509893 4.332982 24 C 2.454883 6.711303 8.606241 5.395748 5.557899 25 C 6.398728 1.323689 1.353553 11.755342 4.127486 26 C 3.746161 7.843354 9.620014 4.833160 6.829799 27 C 2.830905 6.581773 8.659842 4.833696 5.643401 28 C 4.880749 8.714201 10.557433 3.511202 7.934422 29 C 4.216564 7.593161 9.686699 3.511404 6.934845 30 C 5.074062 8.606714 10.592794 2.591969 7.985353 31 C 6.468612 9.742957 11.734410 1.163411 9.304342 32 H 3.329294 4.966595 6.102443 10.940509 2.143366 33 H 2.969602 2.734580 4.159821 9.483063 2.160987 34 H 4.073806 3.303558 3.919815 11.139341 2.194416 35 H 2.799435 5.293516 7.178722 9.319629 2.834082 36 H 4.064420 5.510553 6.986972 11.066625 2.768378 37 H 3.256811 6.387290 7.988640 10.134013 3.502403 38 H 3.793487 1.917585 4.052119 9.746487 1.934177 39 H 5.279790 3.545461 4.959680 11.539051 2.710647 40 H 7.586653 6.078346 5.814868 15.074837 4.730523 41 H 7.581829 5.306064 5.861905 14.000982 4.714303 42 H 6.412367 3.228129 2.153226 12.904739 4.016950 43 H 3.359316 7.332646 8.684125 7.746325 5.836286 44 H 7.099969 2.103223 2.150471 11.915431 4.961059 45 H 4.111234 8.212547 9.824436 5.633536 7.107015 46 H 2.449646 5.895737 8.055596 5.652301 4.884098 47 H 5.847289 9.635852 11.396570 3.494430 8.904192 48 H 4.844801 7.772587 9.929885 3.495001 7.274341 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814834 4.491105 17 C 3.574819 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457499 5.915106 4.280829 2.221027 19 C 4.438874 4.407600 2.451923 4.834521 5.829651 20 C 4.749214 4.804648 2.442783 4.687744 6.175916 21 C 4.910039 2.533988 3.634464 6.129084 5.439310 22 C 3.914219 4.586001 6.197345 4.757943 2.438770 23 C 5.074128 5.089101 2.797995 5.178461 6.532461 24 C 4.942932 5.584282 7.054910 5.333699 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174396 6.688622 8.337752 6.626544 4.732203 27 C 5.224118 5.879836 7.088057 5.358373 4.123978 28 C 7.366482 7.826631 9.445928 7.698518 5.979960 29 C 6.587029 7.145060 8.358309 6.633193 5.509674 30 C 7.549176 8.031788 9.460653 7.706552 6.310352 31 C 8.923596 9.356349 10.761265 9.011710 7.720726 32 H 1.094140 2.814852 2.634800 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150203 2.577935 34 H 2.768170 1.089816 2.828859 4.236816 3.133911 35 H 2.167550 4.191156 3.542745 1.090972 2.748347 36 H 2.172171 4.239804 2.696161 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732879 3.787453 3.751569 39 H 3.767040 3.870680 2.131130 3.654324 4.951822 40 H 5.147833 5.092878 3.427757 5.607729 6.468713 41 H 5.633869 5.711214 3.427796 5.397230 7.034109 42 H 5.103303 2.873507 3.943813 6.408260 5.626385 43 H 4.947948 5.465525 7.199439 5.796882 3.498535 44 H 6.490811 4.462057 5.036965 7.289592 6.982591 45 H 6.362582 6.833658 8.594207 6.948818 4.863917 46 H 4.571323 5.317929 6.258478 4.576876 3.717022 47 H 8.305936 8.710385 10.422272 8.681988 6.876317 48 H 7.049436 7.600306 8.618003 6.949385 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648153 6.826299 0.000000 19 C 1.385343 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161027 2.425656 0.000000 21 C 3.782367 4.309045 6.828273 4.544218 4.997714 22 C 6.662789 7.301171 1.373794 8.015700 8.567355 23 C 2.368734 2.386257 8.655556 1.387120 1.386284 24 C 7.925624 7.810053 1.470282 9.276378 9.178207 25 C 4.912532 4.341973 7.251138 5.585455 5.076436 26 C 9.126994 9.158037 2.511219 10.493981 10.524767 27 C 8.142671 7.608428 2.482822 9.441245 8.976468 28 C 10.326764 10.156549 3.780606 11.685639 11.535623 29 C 9.464198 8.777871 3.762844 10.745981 10.135739 30 C 10.483980 9.992001 4.273870 11.806142 11.364955 31 C 11.830748 11.211230 5.702409 13.138378 12.574328 32 H 2.737852 3.859107 4.307596 3.969868 4.826642 33 H 4.140044 4.492533 3.632643 5.471896 5.749118 34 H 2.893291 4.121993 4.799236 4.169380 5.116497 35 H 4.550607 3.846179 4.098475 5.568718 4.994161 36 H 3.347447 3.009944 5.347786 4.129449 3.849079 37 H 4.527762 4.636980 4.296856 5.489771 5.580046 38 H 4.022890 2.899623 4.939128 5.077610 4.220349 39 H 3.352806 1.084095 6.620288 3.867722 2.148174 40 H 2.152979 3.867071 8.657555 1.083442 3.411898 41 H 3.843479 2.165798 8.929877 3.401673 1.084156 42 H 3.715680 4.803226 7.103204 4.406088 5.371585 43 H 7.581585 8.340987 2.220599 8.923552 9.593705 44 H 5.798799 4.892123 7.953625 6.368392 5.533183 45 H 9.239607 9.540146 2.745860 10.611010 10.882765 46 H 7.393688 6.663153 2.671016 8.644903 8.016472 47 H 11.250673 11.179917 4.655730 12.619307 12.558668 48 H 9.812833 8.870174 4.630148 11.038683 10.193153 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078185 8.854898 0.000000 24 C 7.824596 2.538564 9.812298 0.000000 25 C 2.091044 7.662744 5.632865 7.947973 0.000000 26 C 8.829358 3.025449 11.106018 1.403795 9.023716 27 C 8.036898 3.778161 9.784890 1.403225 7.812252 28 C 9.876178 4.409443 12.213775 2.425971 9.857493 29 C 9.171696 4.960038 11.020404 2.426864 8.756766 30 C 10.036690 5.219097 12.180709 2.803780 9.740283 31 C 11.265893 6.624003 13.452539 4.232337 10.820535 32 H 4.950256 4.211220 4.844608 5.688424 6.038151 33 H 3.198082 3.824763 6.131997 4.665087 3.871317 34 H 2.646750 4.615209 5.107987 6.066484 4.137748 35 H 6.410846 4.871565 5.727247 4.901596 6.527970 36 H 6.153631 5.781594 4.315873 6.398565 6.582418 37 H 7.009737 4.634222 5.932767 5.355336 7.593267 38 H 3.677089 5.671039 5.124260 5.635899 3.138828 39 H 4.687618 7.285940 3.372894 7.435124 4.276389 40 H 5.058648 8.515408 2.162745 9.990323 6.336675 41 H 5.779244 9.439999 2.145544 9.850810 5.539165 42 H 1.081145 6.945184 5.176066 8.214215 3.150664 43 H 7.614913 1.080595 9.826306 2.948789 8.471268 44 H 3.136799 8.480338 6.223304 8.509487 1.081494 45 H 8.945780 2.727640 11.342262 2.165853 9.366089 46 H 7.472842 4.044677 8.889759 2.147374 7.148086 47 H 10.704982 5.068020 13.198548 3.408812 10.744981 48 H 9.528081 5.902219 11.180895 3.410001 8.893781 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141344 8.078520 7.520930 8.394569 33 H 5.708443 5.023781 6.822071 6.258363 7.064864 34 H 7.066115 6.560752 8.293982 7.866616 8.653646 35 H 6.255868 4.668975 7.193454 5.858925 7.028328 36 H 7.707187 6.350282 8.764373 7.592829 8.719452 37 H 6.542134 5.514567 7.633481 6.769537 7.737444 38 H 6.934639 5.331857 7.797820 6.407244 7.572442 39 H 8.812577 7.055141 9.703363 8.132265 9.405404 40 H 11.149424 10.262828 12.389801 11.595007 12.599708 41 H 11.223670 9.517520 12.161546 10.599236 11.882331 42 H 9.151775 8.583991 10.278344 9.774476 10.567598 43 H 2.916966 4.325222 4.253996 5.325393 5.300531 44 H 9.582598 8.226139 10.304281 9.050280 10.063764 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384815 3.251648 0.000000 34 H 10.016969 2.606218 1.778850 0.000000 35 H 8.269228 3.059450 4.266822 4.749618 0.000000 36 H 9.998133 2.496747 4.716832 4.526855 1.776020 37 H 9.044978 2.473780 4.854941 4.877592 1.774120 38 H 8.742518 4.034329 2.601248 3.460971 3.493049 39 H 10.555999 4.319699 4.530221 4.581098 3.546428 40 H 13.958619 4.494194 6.149632 4.650788 6.437658 41 H 13.028858 5.806658 6.602041 6.115930 5.556293 42 H 11.842596 4.914950 3.580114 2.546624 6.846560 43 H 6.634818 5.143026 4.667068 5.398032 5.927128 44 H 11.047531 6.969085 4.766396 5.189973 7.122487 45 H 4.580812 6.844864 5.865841 7.050652 6.737490 46 H 4.596481 5.573977 4.588235 6.089809 3.781727 47 H 2.676233 8.956401 7.684944 9.113108 8.222556 48 H 2.676185 8.049024 6.780405 8.413835 6.059043 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990471 4.822312 0.000000 39 H 3.172063 4.712609 2.411790 0.000000 40 H 4.930479 6.132241 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300606 42 H 6.420136 7.187041 4.508410 5.357726 4.702284 43 H 6.815461 5.592500 6.667492 8.347234 9.355081 44 H 7.266482 8.339001 3.662842 4.660630 7.154873 45 H 8.032703 6.783863 7.431875 9.306697 11.177758 46 H 5.499924 4.866871 4.470436 6.054675 9.518185 47 H 9.758759 8.563477 8.810095 10.753460 13.285544 48 H 7.825623 7.159758 6.524787 8.119467 11.945113 41 42 43 44 45 41 H 0.000000 42 H 6.242880 0.000000 43 H 10.485525 7.610377 0.000000 44 H 5.806684 4.167878 9.291131 0.000000 45 H 11.654238 9.146091 2.249347 10.006653 0.000000 46 H 8.509552 8.080275 4.798977 7.538834 4.298494 47 H 13.206995 11.060121 4.700283 11.197252 2.451451 48 H 10.551844 10.217356 6.348167 9.072724 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741427 0.0622863 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2521300693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2342 2256. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2913 1151. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000516 -0.000003174 -0.000002023 2 9 0.000000295 -0.000002327 -0.000000727 3 9 -0.000000162 0.000001441 -0.000000241 4 8 -0.000000259 0.000001519 0.000000630 5 7 0.000000054 -0.000001007 0.000002774 6 7 0.000000010 -0.000000253 -0.000001345 7 7 -0.000000285 0.000000430 0.000003890 8 7 -0.000000116 -0.000001001 0.000005208 9 7 -0.000000304 0.000002401 0.000000007 10 6 0.000000019 0.000000123 0.000000081 11 6 0.000000162 -0.000000400 -0.000001694 12 6 0.000000115 -0.000001367 0.000001290 13 6 0.000000005 0.000000418 0.000000078 14 6 -0.000000032 0.000001143 -0.000002824 15 6 0.000000164 -0.000001007 -0.000001766 16 6 0.000000178 -0.000000733 -0.000000459 17 6 -0.000000303 0.000002007 0.000000264 18 6 0.000000319 -0.000001238 -0.000001412 19 6 -0.000000068 -0.000000478 -0.000000609 20 6 -0.000000242 0.000002366 0.000000261 21 6 0.000000131 -0.000001931 0.000003864 22 6 0.000000344 -0.000002760 -0.000001894 23 6 -0.000000102 0.000001078 -0.000000071 24 6 0.000000056 -0.000000464 -0.000001159 25 6 -0.000000097 0.000000153 0.000005036 26 6 0.000000157 -0.000001362 -0.000001314 27 6 -0.000000122 0.000001190 -0.000000614 28 6 0.000000117 -0.000000611 -0.000001067 29 6 -0.000000176 0.000001983 -0.000000449 30 6 -0.000000122 0.000001019 -0.000000479 31 6 -0.000000159 0.000001803 -0.000000284 32 1 0.000000226 -0.000001372 -0.000002117 33 1 0.000000131 -0.000001507 0.000001434 34 1 0.000000263 -0.000002510 0.000000879 35 1 -0.000000162 0.000002061 -0.000002441 36 1 -0.000000099 0.000001568 -0.000002923 37 1 0.000000076 0.000000704 -0.000004105 38 1 -0.000000235 0.000001499 0.000001830 39 1 -0.000000376 0.000002958 0.000000640 40 1 0.000000224 -0.000001435 -0.000000827 41 1 -0.000000431 0.000003576 0.000000542 42 1 0.000000204 -0.000003056 0.000003482 43 1 0.000000515 -0.000003805 -0.000002011 44 1 -0.000000381 0.000001213 0.000006087 45 1 0.000000353 -0.000002678 -0.000001577 46 1 -0.000000216 0.000001928 -0.000000669 47 1 0.000000191 -0.000001356 -0.000001077 48 1 -0.000000373 0.000003251 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006087 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000026 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 106 DE= 1.27D-11 DEPred=-7.81D-12 R=-1.63D+00 Trust test=-1.63D+00 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00047 0.00197 0.00327 0.00356 0.00502 Eigenvalues --- 0.00534 0.00996 0.01279 0.01374 0.01487 Eigenvalues --- 0.01751 0.01814 0.01850 0.01957 0.02061 Eigenvalues --- 0.02106 0.02129 0.02150 0.02163 0.02169 Eigenvalues --- 0.02180 0.02191 0.02197 0.02226 0.02236 Eigenvalues --- 0.02246 0.02261 0.02268 0.02293 0.02323 Eigenvalues --- 0.02450 0.02505 0.02939 0.03776 0.04136 Eigenvalues --- 0.04784 0.04915 0.05167 0.05551 0.05597 Eigenvalues --- 0.05666 0.05834 0.06054 0.06282 0.06717 Eigenvalues --- 0.06862 0.07987 0.08908 0.09281 0.12387 Eigenvalues --- 0.13446 0.14648 0.14803 0.15852 0.15922 Eigenvalues --- 0.15972 0.15998 0.16007 0.16007 0.16011 Eigenvalues --- 0.16062 0.16132 0.16278 0.16379 0.17171 Eigenvalues --- 0.17848 0.18283 0.19566 0.20607 0.21719 Eigenvalues --- 0.22404 0.22500 0.22848 0.23464 0.23879 Eigenvalues --- 0.23983 0.24253 0.24598 0.24791 0.24975 Eigenvalues --- 0.25098 0.25801 0.26019 0.26234 0.27141 Eigenvalues --- 0.27660 0.28841 0.29392 0.30653 0.31684 Eigenvalues --- 0.32263 0.32911 0.33555 0.34426 0.34455 Eigenvalues --- 0.34505 0.34579 0.34652 0.34828 0.35215 Eigenvalues --- 0.35384 0.35396 0.35455 0.35483 0.35524 Eigenvalues --- 0.35604 0.35651 0.35895 0.36025 0.36327 Eigenvalues --- 0.38296 0.40758 0.41347 0.41691 0.42152 Eigenvalues --- 0.42863 0.43339 0.44705 0.45381 0.45452 Eigenvalues --- 0.46339 0.47035 0.47100 0.47536 0.47621 Eigenvalues --- 0.47710 0.48534 0.49821 0.51436 0.51865 Eigenvalues --- 0.53470 0.54773 0.55652 0.56592 0.61015 Eigenvalues --- 0.62284 0.65188 1.25289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-7.82165346D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79822 0.20178 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 -0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 -0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 -0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92019 A19 1.89867 -0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 -0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 -0.00000 -0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 -0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 -0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 0.00000 -0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80482 -0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72555 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 -0.00000 -0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 -0.00000 -0.00000 -0.00000 -3.11946 D13 2.12778 -0.00000 -0.00000 -0.00000 -0.00000 2.12777 D14 -2.06823 -0.00000 -0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 0.00000 -0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92454 -0.00000 -0.00000 -0.00000 -0.00001 -0.92454 D31 1.24660 -0.00000 -0.00000 -0.00000 -0.00001 1.24659 D32 -2.98885 -0.00000 -0.00000 -0.00000 -0.00001 -2.98885 D33 -2.99464 -0.00000 -0.00000 -0.00000 -0.00001 -2.99464 D34 -0.82350 -0.00000 -0.00000 -0.00000 -0.00001 -0.82351 D35 1.22424 -0.00000 -0.00000 -0.00000 -0.00001 1.22423 D36 1.17167 -0.00000 -0.00000 -0.00000 -0.00001 1.17166 D37 -2.94038 -0.00000 -0.00000 -0.00000 -0.00001 -2.94039 D38 -0.89264 -0.00000 -0.00000 -0.00000 -0.00001 -0.89265 D39 1.15748 -0.00000 -0.00000 -0.00000 -0.00000 1.15748 D40 -0.92715 -0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 -0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 -0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 0.00000 -0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 -0.00000 -0.00000 -0.00000 -2.01310 D52 -0.98932 -0.00000 -0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 -0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 -0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 -0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 -0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.92718 0.00000 -0.00000 -0.00001 -0.00001 1.92717 D64 -1.24575 -0.00000 -0.00000 -0.00001 -0.00001 -1.24576 D65 -2.17266 0.00000 -0.00000 -0.00001 -0.00001 -2.17268 D66 0.93759 -0.00000 -0.00000 -0.00001 -0.00001 0.93758 D67 -0.11052 -0.00000 -0.00000 -0.00001 -0.00001 -0.11053 D68 2.99974 -0.00000 -0.00000 -0.00001 -0.00001 2.99973 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12054 0.00000 0.00001 0.00000 0.00001 -3.12053 D90 0.02137 0.00000 0.00001 0.00000 0.00001 0.02138 D91 0.01993 0.00000 0.00001 0.00000 0.00001 0.01994 D92 -3.12134 0.00000 0.00001 0.00000 0.00001 -3.12133 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 0.00000 -0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D108 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13989 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 0.00000 -0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.196249D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713764 2.562431 2 9 0 -3.569252 -1.143973 1.731344 3 9 0 -7.010166 -1.112400 -1.439015 4 8 0 -0.873666 0.291282 -1.258007 5 7 0 -2.131479 2.040655 0.731705 6 7 0 1.550474 -1.017443 0.229471 7 7 0 -1.824204 2.743512 -0.380945 8 7 0 -3.485757 3.761317 0.752656 9 7 0 8.661946 0.927517 -1.671022 10 6 0 -1.561458 -0.209433 -0.138596 11 6 0 -0.886583 -1.561866 0.255936 12 6 0 -1.438709 0.801552 1.026245 13 6 0 -3.038260 -0.457413 -0.476343 14 6 0 -0.805187 -2.513033 -0.941184 15 6 0 0.478585 -1.382887 0.865907 16 6 0 -3.968997 -0.908069 0.461424 17 6 0 -3.519362 -0.241660 -1.770112 18 6 0 2.652347 -0.968147 1.054878 19 6 0 -5.304110 -1.135619 0.170098 20 6 0 -4.850925 -0.455907 -2.113851 21 6 0 -3.122980 2.659223 1.391464 22 6 0 2.404350 -1.315394 2.360722 23 6 0 -5.722295 -0.899866 -1.131303 24 6 0 3.949169 -0.565484 0.491101 25 6 0 -2.666657 3.762966 -0.324923 26 6 0 5.113457 -0.519670 1.274027 27 6 0 4.034996 -0.215443 -0.865050 28 6 0 6.325594 -0.136972 0.724153 29 6 0 5.242181 0.168871 -1.426843 30 6 0 6.397481 0.210518 -0.633519 31 6 0 7.645527 0.605682 -1.205361 32 1 0 -1.526739 -2.011916 1.020658 33 1 0 -0.380806 1.026757 1.183433 34 1 0 -1.859973 0.400826 1.948012 35 1 0 -0.152247 -2.099646 -1.711248 36 1 0 -1.796753 -2.677387 -1.370572 37 1 0 -0.403607 -3.479045 -0.624245 38 1 0 -1.072805 1.246472 -1.314436 39 1 0 -2.815685 0.097154 -2.521981 40 1 0 -5.988983 -1.484034 0.933907 41 1 0 -5.210743 -0.284921 -3.122161 42 1 0 -3.536313 2.282138 2.316579 43 1 0 3.087458 -1.360495 3.196793 44 1 0 -2.681049 4.529542 -1.087670 45 1 0 5.079868 -0.785902 2.325182 46 1 0 3.137088 -0.249189 -1.471474 47 1 0 7.218670 -0.105724 1.339028 48 1 0 5.296513 0.437533 -2.476512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753222 4.678896 0.000000 4 O 4.610595 4.273448 6.297596 0.000000 5 N 5.075393 3.634326 6.201240 2.932806 0.000000 6 N 2.562361 5.336968 8.722238 3.130784 4.812586 7 N 5.930072 4.755996 6.548417 2.772398 1.351449 8 N 7.155933 5.002667 6.401406 4.786118 2.189792 9 N 9.352613 12.863490 15.806018 9.565735 11.113514 10 C 3.861217 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369706 2.392979 3.841130 12 C 3.672101 2.970092 6.386067 2.407791 1.449849 13 C 5.017563 2.372172 4.139056 2.420126 2.919242 14 C 3.916358 4.081272 6.380547 2.822986 5.029282 15 C 1.749924 4.146208 7.840103 3.023646 4.307097 16 C 5.229514 1.352089 3.591953 3.738443 3.484896 17 C 6.259353 3.616193 3.612967 2.746995 3.659818 18 C 2.537978 6.260736 9.980204 4.400951 5.660594 19 C 6.536793 2.333944 2.345295 4.868713 4.524346 20 C 7.405308 4.111162 2.355570 4.136345 4.661052 21 C 5.958765 3.844343 6.111217 4.205502 1.342007 22 C 1.711966 6.009112 10.154424 5.140233 5.872862 23 C 7.497865 3.590255 1.341071 4.994405 5.001142 24 C 3.979085 7.641956 11.141431 5.201266 6.619979 25 C 7.072211 5.396385 6.623932 4.017219 2.090271 26 C 4.702261 8.717128 12.437611 6.550915 7.703147 27 C 4.977247 8.088758 11.096376 4.950369 6.757589 28 C 6.077373 9.996822 13.545230 7.479419 8.732938 29 C 6.294724 9.451934 12.319165 6.119402 7.907829 30 C 6.767011 10.332617 13.496812 7.298362 8.829291 31 C 8.191564 11.724197 14.757905 8.525156 10.069817 32 H 2.767126 2.330291 6.076767 3.305078 4.107620 33 H 3.270250 3.895955 7.443228 2.597011 2.072897 34 H 3.416071 2.314084 6.347149 3.356093 2.059650 35 H 4.385231 4.943751 6.933962 2.538190 5.198795 36 H 4.784496 3.887800 5.443670 3.110909 5.176053 37 H 3.821743 4.585047 7.064806 3.852009 5.940642 38 H 5.207850 4.606870 6.389996 0.977358 2.436843 39 H 6.469660 4.494334 4.497723 2.325243 3.851209 40 H 6.938365 2.570340 2.609920 5.841463 5.229212 41 H 8.360995 5.195092 2.599159 4.755766 5.453664 42 H 5.866366 3.475892 6.139628 4.881686 2.131596 43 H 2.446067 6.819546 11.113698 6.185800 6.699387 44 H 8.005341 6.397228 7.120127 4.610693 3.131567 45 H 4.432916 8.676873 12.666677 7.031653 7.907725 46 H 4.909960 7.485565 10.183956 4.052633 6.152656 47 H 6.775318 10.844866 14.532402 8.508120 9.612547 48 H 7.118628 9.940272 12.447211 6.291046 8.248498 6 7 8 9 10 6 N 0.000000 7 N 5.089778 0.000000 8 N 6.962320 2.254271 0.000000 9 N 7.613657 10.720144 12.707138 0.000000 10 C 3.236120 2.974500 4.501569 10.399950 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588706 2.428991 3.609082 10.455350 1.547260 13 C 4.676355 3.424755 4.416829 11.842302 1.535094 14 C 3.025948 5.383635 7.030080 10.099339 2.553951 15 C 1.299056 4.887192 6.495512 8.873634 2.558865 16 C 5.525426 4.317842 4.703350 12.940534 2.577666 17 C 5.504853 3.703322 4.731735 12.237690 2.548778 18 C 1.377625 5.989784 7.754708 6.865811 4.444792 19 C 6.855860 5.240329 5.256022 14.237169 3.867889 20 C 6.839912 4.732894 5.278781 13.590719 3.844864 21 C 6.058817 2.198944 1.324499 12.298866 3.606747 22 C 2.315191 6.470867 7.940544 7.774517 4.816365 23 C 7.399912 5.388167 5.502548 14.509893 4.332982 24 C 2.454883 6.711315 8.606262 5.395748 5.557904 25 C 6.398739 1.323689 1.353553 11.755382 4.127486 26 C 3.746161 7.843368 9.620040 4.833161 6.829805 27 C 2.830905 6.581793 8.659869 4.833696 5.643408 28 C 4.880749 8.714221 10.557466 3.511203 7.934429 29 C 4.216565 7.593186 9.686733 3.511404 6.934854 30 C 5.074062 8.606739 10.592830 2.591969 7.985362 31 C 6.468613 9.742987 11.734452 1.163411 9.304352 32 H 3.329294 4.966595 6.102442 10.940508 2.143367 33 H 2.969620 2.734579 4.159821 9.483097 2.160987 34 H 4.073821 3.303558 3.919815 11.139371 2.194416 35 H 2.799431 5.293517 7.178719 9.319621 2.834081 36 H 4.064417 5.510558 6.986970 11.066616 2.768379 37 H 3.256800 6.387292 7.988638 10.133992 3.502403 38 H 3.793489 1.917585 4.052117 9.746501 1.934177 39 H 5.279788 3.545459 4.959671 11.539049 2.710647 40 H 7.586656 6.078351 5.814868 15.074845 4.730523 41 H 7.581826 5.306064 5.861896 14.000975 4.714302 42 H 6.412384 3.228129 2.153226 12.904786 4.016948 43 H 3.359316 7.332633 8.684119 7.746325 5.836281 44 H 7.099978 2.103223 2.150471 11.915470 4.961060 45 H 4.111233 8.212557 9.824458 5.633537 7.107019 46 H 2.449647 5.895756 8.055619 5.652301 4.884105 47 H 5.847289 9.635872 11.396605 3.494430 8.904199 48 H 4.844802 7.772616 9.929922 3.495001 7.274351 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527007 2.530084 0.000000 14 C 1.531156 3.906226 3.070549 0.000000 15 C 1.505915 2.910927 3.876382 2.488147 0.000000 16 C 3.157681 3.105509 1.395984 3.814828 4.491107 17 C 3.574820 3.638271 1.397084 3.634970 4.922862 18 C 3.676253 4.457510 5.915108 4.280826 2.221027 19 C 4.438874 4.407601 2.451923 4.834514 5.829653 20 C 4.749215 4.804646 2.442783 4.687741 6.175915 21 C 4.910039 2.533988 3.634460 6.129081 5.439313 22 C 3.914219 4.586000 6.197345 4.757946 2.438770 23 C 5.074129 5.089101 2.797995 5.178456 6.532462 24 C 4.942932 5.584299 7.054913 5.333693 3.585189 25 C 5.644457 3.479006 4.239412 6.575182 6.147392 26 C 6.174396 6.688640 8.337755 6.626537 4.732203 27 C 5.224117 5.879857 7.088060 5.358366 4.123978 28 C 7.366482 7.826652 9.445933 7.698510 5.979959 29 C 6.587029 7.145084 8.358313 6.633184 5.509674 30 C 7.549176 8.031812 9.460658 7.706543 6.310352 31 C 8.923596 9.356376 10.761271 9.011700 7.720727 32 H 1.094141 2.814850 2.634804 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150206 2.577937 34 H 2.768171 1.089816 2.828858 4.236815 3.133917 35 H 2.167550 4.191158 3.542738 1.090972 2.748349 36 H 2.172171 4.239804 2.696158 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718950 38 H 3.222966 2.410524 2.732880 3.787455 3.751564 39 H 3.767042 3.870678 2.131130 3.654326 4.951820 40 H 5.147833 5.092879 3.427757 5.607722 6.468716 41 H 5.633870 5.711212 3.427796 5.397228 7.034108 42 H 5.103301 2.873507 3.943807 6.408255 5.626390 43 H 4.947948 5.465520 7.199438 5.796885 3.498536 44 H 6.490812 4.462057 5.036967 7.289594 6.982590 45 H 6.362581 6.833673 8.594211 6.948813 4.863916 46 H 4.571324 5.317949 6.258480 4.576869 3.717023 47 H 8.305935 8.710407 10.422278 8.681980 6.876317 48 H 7.049436 7.600331 8.618007 6.949375 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648157 6.826298 0.000000 19 C 1.385344 2.783685 8.007253 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782365 4.309037 6.828287 4.544215 4.997706 22 C 6.662793 7.301168 1.373794 8.015704 8.567353 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925629 7.810051 1.470282 9.276382 9.178205 25 C 4.912535 4.341971 7.251144 5.585458 5.076434 26 C 9.127001 9.158036 2.511219 10.493987 10.524766 27 C 8.142676 7.608426 2.482822 9.441248 8.976465 28 C 10.326772 10.156549 3.780605 11.685645 11.535622 29 C 9.464204 8.777870 3.762844 10.745984 10.135735 30 C 10.483988 9.992000 4.273870 11.806147 11.364952 31 C 11.830756 11.211230 5.702409 13.138384 12.574325 32 H 2.737854 3.859112 4.307596 3.969872 4.826647 33 H 4.140044 4.492532 3.632656 5.471896 5.749117 34 H 2.893291 4.121991 4.799251 4.169380 5.116495 35 H 4.550598 3.846172 4.098474 5.568708 4.994151 36 H 3.347438 3.009947 5.347784 4.129439 3.849078 37 H 4.527759 4.636981 4.296849 5.489768 5.580047 38 H 4.022891 2.899624 4.939124 5.077612 4.220350 39 H 3.352806 1.084095 6.620284 3.867723 2.148173 40 H 2.152978 3.867071 8.657560 1.083442 3.411898 41 H 3.843479 2.165798 8.929873 3.401673 1.084156 42 H 3.715674 4.803216 7.103222 4.406081 5.371574 43 H 7.581589 8.340983 2.220599 8.923557 9.593704 44 H 5.798803 4.892123 7.953629 6.368397 5.533183 45 H 9.239615 9.540146 2.745860 10.611018 10.882765 46 H 7.393691 6.663150 2.671016 8.644903 8.016467 47 H 11.250682 11.179917 4.655730 12.619315 12.558668 48 H 9.812838 8.870172 4.630147 11.038685 10.193148 21 22 23 24 25 21 C 0.000000 22 C 6.876657 0.000000 23 C 5.078180 8.854900 0.000000 24 C 7.824619 2.538564 9.812299 0.000000 25 C 2.091044 7.662737 5.632866 7.947989 0.000000 26 C 8.829385 3.025449 11.106020 1.403794 9.023734 27 C 8.036925 3.778161 9.784888 1.403225 7.812274 28 C 9.876211 4.409443 12.213777 2.425971 9.857518 29 C 9.171730 4.960038 11.020403 2.426864 8.756795 30 C 10.036726 5.219097 12.180710 2.803780 9.740314 31 C 11.265934 6.624003 13.452540 4.232338 10.820571 32 H 4.950254 4.211221 4.844613 5.688424 6.038151 33 H 3.198083 3.824758 6.131997 4.665108 3.871316 34 H 2.646750 4.615213 5.107986 6.066504 4.137748 35 H 6.410843 4.871569 5.727237 4.901592 6.527969 36 H 6.153626 5.781596 4.315867 6.398561 6.582421 37 H 7.009735 4.634224 5.932765 5.355323 7.593267 38 H 3.677087 5.671027 5.124262 5.635901 3.138827 39 H 4.687609 7.285935 3.372894 7.435120 4.276383 40 H 5.058646 8.515414 2.162745 9.990328 6.336680 41 H 5.779234 9.439996 2.145544 9.850805 5.539161 42 H 1.081145 6.945191 5.176056 8.214242 3.150664 43 H 7.614911 1.080595 9.826308 2.948789 8.471256 44 H 3.136799 8.480328 6.223307 8.509500 1.081494 45 H 8.945805 2.727640 11.342266 2.165852 9.366104 46 H 7.472866 4.044678 8.889756 2.147374 7.148107 47 H 10.705017 5.068020 13.198551 3.408812 10.745007 48 H 9.528116 5.902219 11.180892 3.410001 8.893813 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718333 2.452913 2.452740 1.428558 32 H 6.810521 6.141344 8.078519 7.520929 8.394568 33 H 5.708465 5.023808 6.822097 6.258394 7.064894 34 H 7.066137 6.560774 8.294008 7.866641 8.653673 35 H 6.255864 4.668969 7.193448 5.858917 7.028320 36 H 7.707182 6.350277 8.764366 7.592822 8.719444 37 H 6.542120 5.514551 7.633465 6.769518 7.737425 38 H 6.934641 5.331864 7.797825 6.407255 7.572452 39 H 8.812573 7.055138 9.703360 8.132262 9.405401 40 H 11.149432 10.262831 12.389809 11.595011 12.599714 41 H 11.223666 9.517513 12.161542 10.599229 11.882325 42 H 9.151807 8.584020 10.278382 9.774511 10.567637 43 H 2.916966 4.325222 4.253996 5.325393 5.300530 44 H 9.582613 8.226159 10.304304 9.050307 10.063793 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872975 2.146667 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794766 0.000000 33 H 8.384847 3.251645 0.000000 34 H 10.016998 2.606215 1.778850 0.000000 35 H 8.269220 3.059450 4.266827 4.749619 0.000000 36 H 9.998125 2.496745 4.716835 4.526853 1.776020 37 H 9.044957 2.473781 4.854943 4.877592 1.774119 38 H 8.742530 4.034329 2.601247 3.460970 3.493050 39 H 10.555996 4.319705 4.530220 4.581096 3.546423 40 H 13.958626 4.494197 6.149633 4.650788 6.437648 41 H 13.028852 5.806664 6.602040 6.115928 5.556283 42 H 11.842640 4.914947 3.580116 2.546624 6.846556 43 H 6.634818 5.143027 4.667060 5.398034 5.927133 44 H 11.047566 6.969086 4.766396 5.189974 7.122487 45 H 4.580813 6.844863 5.865857 7.050672 6.737486 46 H 4.596481 5.573976 4.588262 6.089829 3.781721 47 H 2.676233 8.956400 7.684969 9.113134 8.222550 48 H 2.676185 8.049023 6.780437 8.413861 6.059034 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990479 4.822313 0.000000 39 H 3.172072 4.712613 2.411790 0.000000 40 H 4.930467 6.132236 6.056361 4.951074 0.000000 41 H 4.521868 6.288924 4.768183 2.498499 4.300607 42 H 6.420128 7.187038 4.508408 5.357716 4.702278 43 H 6.815463 5.592505 6.667477 8.347228 9.355089 44 H 7.266487 8.339002 3.662842 4.660627 7.154879 45 H 8.032698 6.783851 7.431874 9.306693 11.177768 46 H 5.499920 4.866856 4.470444 6.054670 9.518186 47 H 9.758752 8.563460 8.810100 10.753457 13.285554 48 H 7.825616 7.159738 6.524801 8.119464 11.945116 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.485523 7.610381 0.000000 44 H 5.806682 4.167879 9.291116 0.000000 45 H 11.654236 9.146121 2.249347 10.006664 0.000000 46 H 8.509544 8.080300 4.798977 7.538852 4.298494 47 H 13.206992 11.060161 4.700282 11.197276 2.451451 48 H 10.551836 10.217392 6.348167 9.072757 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741429 0.0622861 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2517774965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2245. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2103 110. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2245. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2916 1152. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000478 -0.000003134 -0.000002115 2 9 0.000000345 -0.000002308 -0.000000698 3 9 -0.000000074 0.000001446 -0.000000193 4 8 -0.000000174 0.000001476 0.000000560 5 7 0.000000203 -0.000000921 0.000002634 6 7 0.000000237 -0.000000171 -0.000001443 7 7 -0.000000347 0.000000346 0.000003883 8 7 -0.000000206 -0.000000874 0.000005260 9 7 -0.000000274 0.000002421 -0.000000006 10 6 0.000000034 0.000000106 0.000000157 11 6 0.000000033 -0.000000355 -0.000001731 12 6 0.000000040 -0.000001285 0.000001381 13 6 0.000000021 0.000000435 -0.000000077 14 6 -0.000000012 0.000001065 -0.000002880 15 6 0.000000104 -0.000001130 -0.000001532 16 6 -0.000000019 -0.000000808 -0.000000415 17 6 -0.000000307 0.000001986 0.000000266 18 6 0.000000145 -0.000001201 -0.000001345 19 6 0.000000073 -0.000000458 -0.000000513 20 6 -0.000000320 0.000002331 0.000000326 21 6 0.000000112 -0.000002037 0.000003971 22 6 0.000000434 -0.000002848 -0.000001904 23 6 -0.000000172 0.000001138 -0.000000241 24 6 0.000000115 -0.000000460 -0.000001117 25 6 0.000000021 0.000000013 0.000005055 26 6 0.000000196 -0.000001364 -0.000001285 27 6 -0.000000153 0.000001202 -0.000000744 28 6 0.000000096 -0.000000663 -0.000000853 29 6 -0.000000287 0.000001957 -0.000000499 30 6 -0.000000105 0.000001037 -0.000000517 31 6 -0.000000145 0.000001818 -0.000000287 32 1 0.000000228 -0.000001341 -0.000002122 33 1 0.000000100 -0.000001510 0.000001426 34 1 0.000000274 -0.000002502 0.000000872 35 1 -0.000000151 0.000002080 -0.000002439 36 1 -0.000000084 0.000001587 -0.000002908 37 1 0.000000055 0.000000726 -0.000004087 38 1 -0.000000243 0.000001553 0.000001786 39 1 -0.000000360 0.000002928 0.000000655 40 1 0.000000198 -0.000001430 -0.000000835 41 1 -0.000000438 0.000003576 0.000000520 42 1 0.000000201 -0.000003017 0.000003504 43 1 0.000000493 -0.000003831 -0.000002049 44 1 -0.000000389 0.000001216 0.000006061 45 1 0.000000389 -0.000002646 -0.000001609 46 1 -0.000000195 0.000001921 -0.000000651 47 1 0.000000204 -0.000001340 -0.000001070 48 1 -0.000000375 0.000003269 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006061 RMS 0.000001643 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 0.000000042 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 107 DE= -1.05D-11 DEPred=-2.20D-12 R= 4.76D+00 Trust test= 4.76D+00 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00045 0.00203 0.00326 0.00356 0.00503 Eigenvalues --- 0.00536 0.00999 0.01286 0.01376 0.01489 Eigenvalues --- 0.01758 0.01813 0.01854 0.01955 0.02061 Eigenvalues --- 0.02107 0.02129 0.02151 0.02163 0.02168 Eigenvalues --- 0.02180 0.02192 0.02197 0.02226 0.02236 Eigenvalues --- 0.02246 0.02261 0.02268 0.02294 0.02327 Eigenvalues --- 0.02450 0.02505 0.02948 0.03776 0.04114 Eigenvalues --- 0.04789 0.04908 0.05154 0.05548 0.05596 Eigenvalues --- 0.05666 0.05831 0.06063 0.06290 0.06729 Eigenvalues --- 0.06857 0.07989 0.09032 0.09285 0.12391 Eigenvalues --- 0.13421 0.14601 0.14803 0.15853 0.15922 Eigenvalues --- 0.15972 0.15998 0.16007 0.16007 0.16011 Eigenvalues --- 0.16062 0.16134 0.16284 0.16378 0.17178 Eigenvalues --- 0.17849 0.18300 0.19545 0.20617 0.21721 Eigenvalues --- 0.22403 0.22499 0.22869 0.23462 0.23881 Eigenvalues --- 0.23989 0.24251 0.24597 0.24792 0.24974 Eigenvalues --- 0.25101 0.25805 0.26036 0.26231 0.27163 Eigenvalues --- 0.27657 0.28845 0.29394 0.30617 0.31704 Eigenvalues --- 0.32264 0.33062 0.33500 0.34430 0.34466 Eigenvalues --- 0.34515 0.34626 0.34650 0.34825 0.35217 Eigenvalues --- 0.35383 0.35395 0.35455 0.35484 0.35527 Eigenvalues --- 0.35605 0.35652 0.35890 0.36032 0.36313 Eigenvalues --- 0.38395 0.40767 0.41357 0.41710 0.42148 Eigenvalues --- 0.42865 0.43361 0.44725 0.45425 0.45444 Eigenvalues --- 0.46342 0.47053 0.47177 0.47541 0.47614 Eigenvalues --- 0.47717 0.48538 0.49869 0.51459 0.51983 Eigenvalues --- 0.53531 0.54796 0.55662 0.56563 0.60957 Eigenvalues --- 0.62274 0.65130 1.25312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.60023453D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.46652299D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 -0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 -0.00000 -0.00000 1.85446 A18 1.92019 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 -0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 -0.00000 0.00000 0.00000 0.00000 1.90527 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 -0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 -0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 -0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 -0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72555 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00001 0.00001 -0.98120 D11 1.10597 0.00000 0.00000 0.00001 0.00001 1.10597 D12 -3.11946 0.00000 0.00000 0.00001 0.00001 -3.11945 D13 2.12777 0.00000 0.00000 0.00001 0.00001 2.12779 D14 -2.06823 0.00000 0.00000 0.00001 0.00001 -2.06822 D15 -0.01047 0.00000 0.00000 0.00001 0.00001 -0.01046 D16 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00001 0.00001 -3.13711 D24 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00001 0.00001 -0.92453 D31 1.24659 0.00000 0.00000 0.00002 0.00002 1.24661 D32 -2.98885 0.00000 0.00000 0.00001 0.00001 -2.98884 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82351 0.00000 0.00000 0.00001 0.00001 -0.82349 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22425 D36 1.17166 0.00000 0.00000 0.00001 0.00001 1.17168 D37 -2.94039 0.00000 0.00000 0.00001 0.00001 -2.94037 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89263 D39 1.15748 -0.00000 0.00000 -0.00000 -0.00000 1.15747 D40 -0.92716 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09942 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01310 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00001 0.00001 -0.98932 D53 2.15723 0.00000 0.00000 0.00001 0.00001 2.15724 D54 1.12785 -0.00000 0.00000 0.00001 0.00001 1.12786 D55 -0.97541 -0.00000 0.00000 0.00001 0.00001 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00001 0.00001 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10740 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00001 0.00001 -3.11782 D61 1.06210 0.00000 0.00000 0.00001 0.00001 1.06210 D62 -1.02574 0.00000 0.00000 0.00001 0.00001 -1.02573 D63 1.92717 0.00000 0.00000 0.00004 0.00004 1.92721 D64 -1.24576 0.00000 0.00000 0.00004 0.00004 -1.24572 D65 -2.17268 0.00000 0.00000 0.00004 0.00004 -2.17264 D66 0.93758 0.00000 0.00000 0.00004 0.00004 0.93762 D67 -0.11053 0.00000 0.00000 0.00004 0.00004 -0.11049 D68 2.99973 0.00000 0.00000 0.00004 0.00004 2.99976 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 -0.00000 0.00000 -0.00001 -0.00001 -3.14054 D88 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12053 -0.00000 0.00000 0.00001 0.00001 -3.12052 D90 0.02138 -0.00000 0.00000 0.00001 0.00001 0.02139 D91 0.01994 -0.00000 0.00000 0.00001 0.00001 0.01995 D92 -3.12133 0.00000 0.00000 0.00001 0.00001 -3.12132 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D107 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.352455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751640 -1.713845 2.562413 2 9 0 -3.569239 -1.143936 1.731364 3 9 0 -7.010189 -1.112368 -1.438957 4 8 0 -0.873669 0.291240 -1.258040 5 7 0 -2.131434 2.040654 0.731668 6 7 0 1.550464 -1.017456 0.229471 7 7 0 -1.824171 2.743488 -0.380999 8 7 0 -3.485683 3.761339 0.752621 9 7 0 8.661910 0.927637 -1.670976 10 6 0 -1.561453 -0.209453 -0.138614 11 6 0 -0.886593 -1.561889 0.255928 12 6 0 -1.438678 0.801544 1.026214 13 6 0 -3.038263 -0.457418 -0.476341 14 6 0 -0.805204 -2.513065 -0.941186 15 6 0 0.478577 -1.382922 0.865899 16 6 0 -3.968996 -0.908047 0.461445 17 6 0 -3.519376 -0.241682 -1.770108 18 6 0 2.652338 -0.968179 1.054877 19 6 0 -5.304115 -1.135583 0.170137 20 6 0 -4.850947 -0.455917 -2.113829 21 6 0 -3.122911 2.659248 1.391439 22 6 0 2.404346 -1.315466 2.360711 23 6 0 -5.722311 -0.899847 -1.131264 24 6 0 3.949155 -0.565489 0.491110 25 6 0 -2.666605 3.762958 -0.324975 26 6 0 5.113447 -0.519700 1.274032 27 6 0 4.034973 -0.215392 -0.865028 28 6 0 6.325579 -0.136971 0.724167 29 6 0 5.242152 0.168953 -1.426811 30 6 0 6.397456 0.210576 -0.633491 31 6 0 7.645496 0.605774 -1.205323 32 1 0 -1.526754 -2.011928 1.020651 33 1 0 -0.380769 1.026737 1.183386 34 1 0 -1.859935 0.400835 1.947991 35 1 0 -0.152255 -2.099691 -1.711250 36 1 0 -1.796771 -2.677407 -1.370578 37 1 0 -0.403641 -3.479080 -0.624239 38 1 0 -1.072800 1.246431 -1.314479 39 1 0 -2.815703 0.097109 -2.521991 40 1 0 -5.988985 -1.483975 0.933959 41 1 0 -5.210773 -0.284943 -3.122138 42 1 0 -3.536232 2.282186 2.316568 43 1 0 3.087455 -1.360588 3.196780 44 1 0 -2.681000 4.529522 -1.087734 45 1 0 5.079867 -0.785976 2.325176 46 1 0 3.137062 -0.249119 -1.471447 47 1 0 7.218658 -0.105743 1.339039 48 1 0 5.296477 0.437660 -2.476469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436827 0.000000 3 F 8.753212 4.678896 0.000000 4 O 4.610624 4.273448 6.297597 0.000000 5 N 5.075431 3.634321 6.201243 2.932807 0.000000 6 N 2.562361 5.336950 8.722238 3.130781 4.812547 7 N 5.930117 4.755986 6.548411 2.772395 1.351449 8 N 7.155970 5.002664 6.401420 4.786122 2.189792 9 N 9.352614 12.863450 15.806016 9.565709 11.113405 10 C 3.861236 2.898496 5.674052 1.406007 2.478961 11 C 2.833155 3.090015 6.369705 2.392980 3.841130 12 C 3.672136 2.970088 6.386068 2.407792 1.449849 13 C 5.017569 2.372173 4.139056 2.420126 2.919245 14 C 3.916340 4.081290 6.380561 2.822979 5.029282 15 C 1.749923 4.146198 7.840100 3.023657 4.307092 16 C 5.229511 1.352089 3.591953 3.738444 3.484895 17 C 6.259359 3.616193 3.612967 2.746996 3.659826 18 C 2.537978 6.260714 9.980201 4.400960 5.660567 19 C 6.536784 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136346 4.661059 21 C 5.958797 3.844342 6.111232 4.205507 1.342007 22 C 1.711966 6.009095 10.154417 5.140257 5.872872 23 C 7.497858 3.590256 1.341070 4.994406 5.001145 24 C 3.979085 7.641930 11.141430 5.201264 6.619926 25 C 7.072254 5.396377 6.623932 4.017220 2.090271 26 C 4.702263 8.717102 12.437609 6.550922 7.703108 27 C 4.977246 8.088725 11.096376 4.950343 6.757496 28 C 6.077374 9.996792 13.545229 7.479417 8.732879 29 C 6.294723 9.451898 12.319164 6.119372 7.907722 30 C 6.767011 10.332582 13.496810 7.298344 8.829202 31 C 8.191564 11.724159 14.757903 8.525133 10.069716 32 H 2.767121 2.330294 6.076754 3.305077 4.107624 33 H 3.270299 3.895952 7.443229 2.597011 2.072897 34 H 3.416096 2.314080 6.347150 3.356094 2.059650 35 H 4.385214 4.943768 6.933989 2.538186 5.198794 36 H 4.784482 3.887830 5.443689 3.110891 5.176054 37 H 3.821712 4.585061 7.064812 3.852005 5.940641 38 H 5.207889 4.606867 6.389993 0.977358 2.436845 39 H 6.469671 4.494334 4.497723 2.325243 3.851219 40 H 6.938351 2.570340 2.609919 5.841464 5.229209 41 H 8.360996 5.195092 2.599159 4.755767 5.453673 42 H 5.866391 3.475897 6.139653 4.881693 2.131596 43 H 2.446067 6.819528 11.113689 6.185827 6.699405 44 H 8.005387 6.397218 7.120123 4.610692 3.131566 45 H 4.432919 8.676853 12.666675 7.031672 7.907715 46 H 4.909958 7.485531 10.183956 4.052591 6.152546 47 H 6.775320 10.844837 14.532400 8.508124 9.612499 48 H 7.118627 9.940233 12.447210 6.291003 8.248369 6 7 8 9 10 6 N 0.000000 7 N 5.089748 0.000000 8 N 6.962280 2.254271 0.000000 9 N 7.613656 10.720039 12.706995 0.000000 10 C 3.236106 2.974497 4.501572 10.399917 0.000000 11 C 2.497269 4.452078 5.944640 10.054084 1.562109 12 C 3.588667 2.428991 3.609082 10.455267 1.547260 13 C 4.676348 3.424750 4.416837 11.842280 1.535094 14 C 3.025964 5.383628 7.030085 10.099370 2.553951 15 C 1.299056 4.887193 6.495507 8.873633 2.558867 16 C 5.525416 4.317834 4.703354 12.940508 2.577667 17 C 5.504854 3.703321 4.731752 12.237682 2.548779 18 C 1.377625 5.989770 7.754677 6.865811 4.444786 19 C 6.855854 5.240320 5.256028 14.237150 3.867889 20 C 6.839915 4.732892 5.278800 13.590719 3.844865 21 C 6.058775 2.198944 1.324499 12.298734 3.606751 22 C 2.315191 6.470891 7.940551 7.774517 4.816373 23 C 7.399911 5.388161 5.502561 14.509886 4.332982 24 C 2.454883 6.711274 8.606199 5.395748 5.557888 25 C 6.398705 1.323689 1.353553 11.755255 4.127485 26 C 3.746161 7.843345 9.619991 4.833161 6.829797 27 C 2.830904 6.581703 8.659760 4.833696 5.643376 28 C 4.880748 8.714176 10.557391 3.511203 7.934414 29 C 4.216563 7.593081 9.686603 3.511404 6.934818 30 C 5.074061 8.606657 10.592718 2.591969 7.985334 31 C 6.468611 9.742891 11.734321 1.163411 9.304321 32 H 3.329296 4.966595 6.102447 10.940511 2.143366 33 H 2.969569 2.734583 4.159820 9.482998 2.160986 34 H 4.073780 3.303558 3.919816 11.139285 2.194416 35 H 2.799444 5.293511 7.178725 9.319648 2.834083 36 H 4.064428 5.510546 6.986977 11.066643 2.768376 37 H 3.256830 6.387286 7.988642 10.134053 3.502403 38 H 3.793479 1.917582 4.052119 9.746451 1.934177 39 H 5.279792 3.545462 4.959691 11.539047 2.710647 40 H 7.586648 6.078341 5.814871 15.074822 4.730523 41 H 7.581832 5.306064 5.861919 14.000984 4.714303 42 H 6.412338 3.228129 2.153226 12.904649 4.016955 43 H 3.359316 7.332667 8.684135 7.746326 5.836293 44 H 7.099949 2.103223 2.150471 11.915341 4.961057 45 H 4.111234 8.212565 9.824441 5.633536 7.107022 46 H 2.449645 5.895643 8.055495 5.652302 4.884062 47 H 5.847289 9.635839 11.396540 3.494429 8.904188 48 H 4.844800 7.772481 9.929764 3.495002 7.274306 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527006 2.530086 0.000000 14 C 1.531157 3.906224 3.070556 0.000000 15 C 1.505916 2.910920 3.876381 2.488147 0.000000 16 C 3.157683 3.105508 1.395984 3.814844 4.491102 17 C 3.574817 3.638275 1.397084 3.634972 4.922864 18 C 3.676253 4.457483 5.915103 4.280834 2.221027 19 C 4.438874 4.407600 2.451923 4.834532 5.829648 20 C 4.749213 4.804650 2.442783 4.687748 6.175916 21 C 4.910041 2.533988 3.634471 6.129088 5.439305 22 C 3.914219 4.586005 6.197347 4.757939 2.438770 23 C 5.074128 5.089102 2.797995 5.178469 6.532460 24 C 4.942933 5.584251 7.054903 5.333710 3.585189 25 C 5.644456 3.479006 4.239412 6.575180 6.147391 26 C 6.174397 6.688606 8.337750 6.626548 4.732203 27 C 5.224117 5.879779 7.088041 5.358397 4.123977 28 C 7.366482 7.826604 9.445922 7.698526 5.979960 29 C 6.587028 7.144998 8.358290 6.633218 5.509672 30 C 7.549176 8.031740 9.460640 7.706569 6.310351 31 C 8.923596 9.356297 10.761251 9.011729 7.720726 32 H 1.094141 2.814856 2.634796 2.149553 2.107356 33 H 2.795893 1.092970 3.466942 4.150198 2.577931 34 H 2.768169 1.089816 2.828859 4.236817 3.133903 35 H 2.167550 4.191153 3.542754 1.090972 2.748346 36 H 2.172171 4.239805 2.696166 1.092973 3.443070 37 H 2.164153 4.703089 4.011677 1.093112 2.718953 38 H 3.222967 2.410526 2.732878 3.787449 3.751575 39 H 3.767038 3.870683 2.131130 3.654320 4.951825 40 H 5.147834 5.092878 3.427757 5.607742 6.468709 41 H 5.633867 5.711216 3.427796 5.397232 7.034110 42 H 5.103306 2.873507 3.943824 6.408268 5.626379 43 H 4.947948 5.465533 7.199442 5.796875 3.498535 44 H 6.490810 4.462057 5.036964 7.289589 6.982592 45 H 6.362583 6.833662 8.594212 6.948814 4.863918 46 H 4.571322 5.317856 6.258456 4.576909 3.717020 47 H 8.305936 8.710367 10.422270 8.681992 6.876317 48 H 7.049435 7.600231 8.617980 6.949416 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648146 6.826302 0.000000 19 C 1.385343 2.783685 8.007243 0.000000 20 C 2.759401 1.391805 8.161029 2.425656 0.000000 21 C 3.782372 4.309055 6.828250 4.544224 4.997726 22 C 6.662784 7.301175 1.373794 8.015694 8.567357 23 C 2.368734 2.386257 8.655554 1.387120 1.386284 24 C 7.925613 7.810053 1.470282 9.276371 9.178208 25 C 4.912531 4.341978 7.251124 5.585454 5.076441 26 C 9.126987 9.158041 2.511220 10.493975 10.524772 27 C 8.142654 7.608419 2.482822 9.441233 8.976465 28 C 10.326755 10.156550 3.780606 11.685631 11.535626 29 C 9.464180 8.777862 3.762843 10.745968 10.135734 30 C 10.483965 9.991996 4.273870 11.806131 11.364953 31 C 11.830731 11.211224 5.702409 13.138366 12.574325 32 H 2.737849 3.859100 4.307597 3.969864 4.826634 33 H 4.140043 4.492534 3.632622 5.471895 5.749119 34 H 2.893290 4.121994 4.799215 4.169379 5.116498 35 H 4.550619 3.846189 4.098478 5.568733 4.994173 36 H 3.347462 3.009941 5.347790 4.129466 3.849081 37 H 4.527768 4.636978 4.296867 5.489778 5.580047 38 H 4.022888 2.899623 4.939130 5.077608 4.220348 39 H 3.352806 1.084095 6.620294 3.867722 2.148174 40 H 2.152979 3.867071 8.657547 1.083442 3.411898 41 H 3.843479 2.165798 8.929881 3.401673 1.084156 42 H 3.715690 4.803240 7.103177 4.406100 5.371601 43 H 7.581580 8.340992 2.220599 8.923545 9.593707 44 H 5.798796 4.892126 7.953615 6.368389 5.533185 45 H 9.239606 9.540156 2.745861 10.611008 10.882773 46 H 7.393667 6.663139 2.671015 8.644888 8.016464 47 H 11.250665 11.179922 4.655730 12.619301 12.558673 48 H 9.812811 8.870159 4.630147 11.038667 10.193144 21 22 23 24 25 21 C 0.000000 22 C 6.876657 0.000000 23 C 5.078195 8.854896 0.000000 24 C 7.824554 2.538565 9.812296 0.000000 25 C 2.091044 7.662756 5.632867 7.947939 0.000000 26 C 8.829331 3.025450 11.106017 1.403795 9.023702 27 C 8.036821 3.778160 9.784883 1.403226 7.812174 28 C 9.876136 4.409444 12.213773 2.425971 9.857460 29 C 9.171607 4.960038 11.020396 2.426864 8.756675 30 C 10.036619 5.219097 12.180704 2.803780 9.740215 31 C 11.265812 6.624003 13.452533 4.232337 10.820455 32 H 4.950261 4.211219 4.844602 5.688425 6.038152 33 H 3.198080 3.824771 6.131998 4.665048 3.871318 34 H 2.646750 4.615206 5.107987 6.066450 4.137748 35 H 6.410849 4.871559 5.727262 4.901605 6.527968 36 H 6.153638 5.781590 4.315884 6.398574 6.582415 37 H 7.009741 4.634215 5.932771 5.355357 7.593265 38 H 3.677091 5.671057 5.124259 5.635889 3.138827 39 H 4.687629 7.285949 3.372894 7.435127 4.276395 40 H 5.058653 8.515399 2.162745 9.990313 6.336673 41 H 5.779257 9.440003 2.145544 9.850815 5.539171 42 H 1.081145 6.945179 5.176081 8.214169 3.150664 43 H 7.614919 1.080595 9.826303 2.948790 8.471286 44 H 3.136799 8.480353 6.223304 8.509456 1.081494 45 H 8.945781 2.727642 11.342265 2.165853 9.366104 46 H 7.472748 4.044676 8.889750 2.147374 7.147986 47 H 10.704950 5.068022 13.198548 3.408812 10.744962 48 H 9.527972 5.902219 11.180885 3.410001 8.893661 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789009 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718333 2.452913 2.452740 1.428558 32 H 6.810523 6.141346 8.078521 7.520931 8.394570 33 H 5.708424 5.023710 6.822038 6.258288 7.064807 34 H 7.066093 6.560697 8.293951 7.866557 8.653598 35 H 6.255870 4.668999 7.193460 5.858949 7.028343 36 H 7.707190 6.350302 8.764379 7.592850 8.719466 37 H 6.542143 5.514611 7.633498 6.769583 7.737478 38 H 6.934643 5.331817 7.797814 6.407199 7.572415 39 H 8.812585 7.055135 9.703369 8.132257 9.405402 40 H 11.149416 10.262815 12.389791 11.594992 12.599695 41 H 11.223678 9.517520 12.161553 10.599236 11.882335 42 H 9.151743 8.583914 10.278296 9.774388 10.567524 43 H 2.916968 4.325222 4.253998 5.325394 5.300532 44 H 9.582587 8.226062 10.304252 9.050186 10.063696 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794769 0.000000 33 H 8.384753 3.251653 0.000000 34 H 10.016917 2.606223 1.778850 0.000000 35 H 8.269246 3.059450 4.266813 4.749616 0.000000 36 H 9.998150 2.496748 4.716829 4.526860 1.776020 37 H 9.045015 2.473779 4.854938 4.877593 1.774120 38 H 8.742486 4.034330 2.601250 3.460972 3.493046 39 H 10.555996 4.319692 4.530223 4.581100 3.546433 40 H 13.958605 4.494191 6.149631 4.650787 6.437674 41 H 13.028861 5.806650 6.602043 6.115931 5.556305 42 H 11.842513 4.914958 3.580111 2.546625 6.846566 43 H 6.634820 5.143025 4.667082 5.398033 5.927120 44 H 11.047450 6.969084 4.766398 5.189973 7.122485 45 H 4.580812 6.844865 5.865847 7.050648 6.737483 46 H 4.596482 5.573978 4.588146 6.089744 3.781763 47 H 2.676233 8.956402 7.684922 9.113084 8.222557 48 H 2.676185 8.049026 6.780315 8.413765 6.059075 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990462 4.822309 0.000000 39 H 3.172051 4.712604 2.411791 0.000000 40 H 4.930499 6.132250 6.056357 4.951074 0.000000 41 H 4.521864 6.288921 4.768182 2.498500 4.300606 42 H 6.420150 7.187048 4.508413 5.357739 4.702294 43 H 6.815456 5.592490 6.667513 8.347245 9.355070 44 H 7.266476 8.338998 3.662841 4.660635 7.154869 45 H 8.032699 6.783857 7.431896 9.306711 11.177752 46 H 5.499952 4.866928 4.470375 6.054661 9.518171 47 H 9.758762 8.563487 8.810097 10.753469 13.285535 48 H 7.825651 7.159815 6.524724 8.119453 11.945097 41 42 43 44 45 41 H 0.000000 42 H 6.242897 0.000000 43 H 10.485529 7.610375 0.000000 44 H 5.806688 4.167879 9.291153 0.000000 45 H 11.654249 9.146083 2.249350 10.006673 0.000000 46 H 8.509548 8.080186 4.798976 7.538732 4.298494 47 H 13.207004 11.060082 4.700285 11.197237 2.451451 48 H 10.551841 10.217251 6.348167 9.072599 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741421 0.0622867 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2528780537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000000 0.000001 0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3440 3145. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2292 2057. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000476 -0.000003228 -0.000002020 2 9 0.000000248 -0.000002325 -0.000000810 3 9 -0.000000297 0.000001421 -0.000000300 4 8 -0.000000257 0.000001524 0.000000687 5 7 -0.000000355 -0.000001072 0.000003307 6 7 -0.000000206 -0.000000362 -0.000001256 7 7 0.000000006 0.000000395 0.000003708 8 7 0.000000083 -0.000001434 0.000005368 9 7 -0.000000358 0.000002378 0.000000023 10 6 -0.000000121 0.000000059 0.000000006 11 6 0.000000228 -0.000000436 -0.000001615 12 6 0.000000207 -0.000001471 0.000001189 13 6 -0.000000157 0.000000385 0.000000191 14 6 -0.000000044 0.000001183 -0.000002798 15 6 0.000000272 -0.000000903 -0.000001922 16 6 0.000000347 -0.000000639 -0.000000634 17 6 -0.000000160 0.000002005 0.000000458 18 6 0.000000352 -0.000001233 -0.000001597 19 6 0.000000022 -0.000000491 -0.000000530 20 6 -0.000000177 0.000002416 0.000000141 21 6 0.000000136 -0.000001744 0.000003663 22 6 0.000000304 -0.000002711 -0.000001781 23 6 -0.000000095 0.000001032 0.000000071 24 6 0.000000061 -0.000000444 -0.000001245 25 6 -0.000000423 0.000000563 0.000004998 26 6 0.000000140 -0.000001360 -0.000001262 27 6 -0.000000083 0.000001193 -0.000000586 28 6 0.000000143 -0.000000586 -0.000001110 29 6 -0.000000182 0.000001961 -0.000000424 30 6 -0.000000199 0.000001000 -0.000000538 31 6 -0.000000062 0.000001829 -0.000000308 32 1 0.000000259 -0.000001364 -0.000002143 33 1 0.000000172 -0.000001482 0.000001445 34 1 0.000000265 -0.000002488 0.000000852 35 1 -0.000000174 0.000002042 -0.000002436 36 1 -0.000000076 0.000001563 -0.000002920 37 1 0.000000079 0.000000705 -0.000004118 38 1 -0.000000245 0.000001494 0.000001839 39 1 -0.000000395 0.000002980 0.000000622 40 1 0.000000218 -0.000001443 -0.000000835 41 1 -0.000000454 0.000003582 0.000000516 42 1 0.000000302 -0.000003015 0.000003280 43 1 0.000000599 -0.000003786 -0.000001925 44 1 -0.000000346 0.000001194 0.000006087 45 1 0.000000312 -0.000002680 -0.000001552 46 1 -0.000000205 0.000001922 -0.000000666 47 1 0.000000207 -0.000001347 -0.000001061 48 1 -0.000000366 0.000003220 -0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006087 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000067 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 108 DE= -3.96D-11 DEPred=-1.35D-11 R= 2.93D+00 Trust test= 2.93D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00038 0.00198 0.00323 0.00351 0.00510 Eigenvalues --- 0.00536 0.01001 0.01282 0.01377 0.01489 Eigenvalues --- 0.01753 0.01813 0.01864 0.01956 0.02061 Eigenvalues --- 0.02106 0.02129 0.02151 0.02163 0.02169 Eigenvalues --- 0.02181 0.02192 0.02197 0.02226 0.02236 Eigenvalues --- 0.02247 0.02261 0.02268 0.02294 0.02324 Eigenvalues --- 0.02450 0.02505 0.02950 0.03780 0.04198 Eigenvalues --- 0.04785 0.04914 0.05155 0.05550 0.05598 Eigenvalues --- 0.05666 0.05831 0.06068 0.06303 0.06736 Eigenvalues --- 0.06859 0.08001 0.09051 0.09282 0.12409 Eigenvalues --- 0.13372 0.14616 0.14806 0.15852 0.15923 Eigenvalues --- 0.15973 0.15998 0.16007 0.16008 0.16011 Eigenvalues --- 0.16062 0.16135 0.16290 0.16378 0.17190 Eigenvalues --- 0.17859 0.18334 0.19531 0.20593 0.21718 Eigenvalues --- 0.22405 0.22502 0.22917 0.23472 0.23890 Eigenvalues --- 0.23987 0.24249 0.24597 0.24798 0.24974 Eigenvalues --- 0.25103 0.25813 0.26046 0.26229 0.27172 Eigenvalues --- 0.27673 0.28846 0.29394 0.30572 0.31725 Eigenvalues --- 0.32264 0.33181 0.33512 0.34431 0.34471 Eigenvalues --- 0.34522 0.34638 0.34690 0.34826 0.35220 Eigenvalues --- 0.35383 0.35395 0.35456 0.35484 0.35530 Eigenvalues --- 0.35606 0.35649 0.35893 0.36036 0.36305 Eigenvalues --- 0.38512 0.40792 0.41345 0.41760 0.42147 Eigenvalues --- 0.42869 0.43413 0.44748 0.45440 0.45451 Eigenvalues --- 0.46343 0.47061 0.47269 0.47547 0.47615 Eigenvalues --- 0.47722 0.48545 0.49900 0.51503 0.52101 Eigenvalues --- 0.53603 0.54808 0.55713 0.56558 0.60943 Eigenvalues --- 0.62236 0.65114 1.25352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-6.67389426D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23046 0.76954 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 -0.00000 0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05945 -0.00000 0.00000 -0.00000 0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 0.00000 1.95681 A7 1.79363 -0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 0.00000 1.79182 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 -0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90527 0.00000 -0.00000 0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 -0.00000 0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 0.00000 -0.00000 2.10608 A29 2.02901 0.00000 -0.00000 0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 0.00000 -0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 0.00000 -0.00000 0.00000 -0.00000 2.12109 A53 2.09564 0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 0.00000 0.00000 -0.00000 0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 0.00000 -0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 0.00000 -0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 0.00000 -0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 -0.00000 0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 -0.00000 0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80482 0.00000 0.00000 -0.00000 0.00000 -2.80482 D6 -0.72556 -0.00000 0.00000 -0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 -0.00000 0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98120 -0.00000 -0.00001 0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00001 0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00001 0.00000 -0.00000 -3.11945 D13 2.12779 -0.00000 -0.00001 0.00001 -0.00000 2.12778 D14 -2.06822 -0.00000 -0.00001 0.00001 -0.00000 -2.06822 D15 -0.01046 -0.00000 -0.00001 0.00001 -0.00000 -0.01046 D16 -0.00372 0.00000 -0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 -0.00000 0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 0.00000 -0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 -0.00000 -0.00000 0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00001 0.00001 -0.00001 -0.92453 D31 1.24661 -0.00000 -0.00001 0.00001 -0.00001 1.24660 D32 -2.98884 -0.00000 -0.00001 0.00001 -0.00001 -2.98884 D33 -2.99463 -0.00000 -0.00001 0.00001 -0.00001 -2.99463 D34 -0.82349 -0.00000 -0.00001 0.00001 -0.00001 -0.82350 D35 1.22425 -0.00000 -0.00001 0.00001 -0.00001 1.22424 D36 1.17168 -0.00000 -0.00001 0.00001 -0.00001 1.17167 D37 -2.94037 -0.00000 -0.00001 0.00001 -0.00001 -2.94038 D38 -0.89263 -0.00000 -0.00001 0.00001 -0.00001 -0.89264 D39 1.15747 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09942 -0.00000 -0.00000 0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 0.00000 -0.00000 1.12354 D51 -2.01309 -0.00000 -0.00000 0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 -0.00000 0.00000 -0.00000 -0.98932 D53 2.15724 -0.00000 -0.00000 0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 -0.00001 0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00001 0.00000 -0.00000 -3.06324 D57 -1.07252 0.00000 -0.00000 0.00000 -0.00000 -1.07252 D58 3.10740 0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 -0.00000 0.00000 -0.00000 -1.02573 D63 1.92721 -0.00000 -0.00003 0.00001 -0.00002 1.92719 D64 -1.24572 -0.00000 -0.00003 0.00001 -0.00002 -1.24574 D65 -2.17264 -0.00000 -0.00003 0.00001 -0.00002 -2.17265 D66 0.93762 -0.00000 -0.00003 0.00001 -0.00002 0.93760 D67 -0.11049 -0.00000 -0.00003 0.00001 -0.00002 -0.11051 D68 2.99976 -0.00000 -0.00003 0.00001 -0.00002 2.99975 D69 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00495 0.00000 0.00000 -0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 0.00000 0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13867 0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00001 -0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12052 0.00000 -0.00001 -0.00002 -0.00002 -3.12055 D90 0.02139 -0.00000 -0.00001 -0.00002 -0.00002 0.02137 D91 0.01995 -0.00000 -0.00001 -0.00002 -0.00002 0.01993 D92 -3.12132 -0.00000 -0.00001 -0.00002 -0.00003 -3.12134 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 -0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00063 0.00000 0.00000 -0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13989 D112 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.990299D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751641 -1.713815 2.562416 2 9 0 -3.569244 -1.143954 1.731354 3 9 0 -7.010181 -1.112377 -1.438980 4 8 0 -0.873669 0.291260 -1.258027 5 7 0 -2.131452 2.040653 0.731687 6 7 0 1.550468 -1.017451 0.229468 7 7 0 -1.824186 2.743498 -0.380972 8 7 0 -3.485714 3.761329 0.752645 9 7 0 8.661928 0.927584 -1.670993 10 6 0 -1.561455 -0.209444 -0.138607 11 6 0 -0.886589 -1.561880 0.255927 12 6 0 -1.438690 0.801546 1.026228 13 6 0 -3.038262 -0.457415 -0.476343 14 6 0 -0.805197 -2.513050 -0.941191 15 6 0 0.478580 -1.382909 0.865899 16 6 0 -3.968997 -0.908056 0.461435 17 6 0 -3.519371 -0.241670 -1.770110 18 6 0 2.652341 -0.968167 1.054875 19 6 0 -5.304114 -1.135597 0.170120 20 6 0 -4.850939 -0.455909 -2.113838 21 6 0 -3.122938 2.659235 1.391456 22 6 0 2.404347 -1.315438 2.360713 23 6 0 -5.722305 -0.899852 -1.131280 24 6 0 3.949161 -0.565487 0.491105 25 6 0 -2.666628 3.762961 -0.324946 26 6 0 5.113446 -0.519666 1.274035 27 6 0 4.034988 -0.215435 -0.865043 28 6 0 6.325581 -0.136951 0.724168 29 6 0 5.242171 0.168897 -1.426830 30 6 0 6.397467 0.210550 -0.633502 31 6 0 7.645511 0.605733 -1.205337 32 1 0 -1.526748 -2.011926 1.020649 33 1 0 -0.380784 1.026743 1.183406 34 1 0 -1.859949 0.400828 1.948000 35 1 0 -0.152251 -2.099669 -1.711255 36 1 0 -1.796764 -2.677395 -1.370582 37 1 0 -0.403627 -3.479064 -0.624250 38 1 0 -1.072804 1.246451 -1.314460 39 1 0 -2.815697 0.097132 -2.521986 40 1 0 -5.988984 -1.483999 0.933937 41 1 0 -5.210762 -0.284928 -3.122147 42 1 0 -3.536262 2.282162 2.316579 43 1 0 3.087455 -1.360554 3.196783 44 1 0 -2.681023 4.529532 -1.087699 45 1 0 5.079857 -0.785905 2.325188 46 1 0 3.137082 -0.249186 -1.471469 47 1 0 7.218654 -0.105697 1.339045 48 1 0 5.296503 0.437568 -2.476496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436829 0.000000 3 F 8.753215 4.678896 0.000000 4 O 4.610612 4.273448 6.297596 0.000000 5 N 5.075414 3.634322 6.201241 2.932807 0.000000 6 N 2.562361 5.336958 8.722238 3.130783 4.812563 7 N 5.930098 4.755989 6.548411 2.772396 1.351449 8 N 7.155952 5.002664 6.401414 4.786121 2.189792 9 N 9.352614 12.863467 15.806020 9.565723 11.113453 10 C 3.861227 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369705 2.392979 3.841130 12 C 3.672120 2.970089 6.386068 2.407791 1.449849 13 C 5.017566 2.372173 4.139056 2.420126 2.919244 14 C 3.916348 4.081284 6.380556 2.822981 5.029282 15 C 1.749924 4.146202 7.840102 3.023653 4.307094 16 C 5.229511 1.352089 3.591953 3.738444 3.484894 17 C 6.259356 3.616193 3.612967 2.746996 3.659823 18 C 2.537978 6.260722 9.980203 4.400956 5.660577 19 C 6.536786 2.333944 2.345295 4.868713 4.524345 20 C 7.405308 4.111162 2.355570 4.136345 4.661056 21 C 5.958781 3.844342 6.111226 4.205505 1.342007 22 C 1.711966 6.009100 10.154419 5.140247 5.872865 23 C 7.497860 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641940 11.141431 5.201266 6.619947 25 C 7.072235 5.396378 6.623930 4.017220 2.090271 26 C 4.702262 8.717108 12.437608 6.550915 7.703112 27 C 4.977247 8.088743 11.096380 4.950362 6.757549 28 C 6.077373 9.996801 13.545228 7.479415 8.732893 29 C 6.294724 9.451917 12.319169 6.119392 7.907780 30 C 6.767011 10.332597 13.496813 7.298354 8.829241 31 C 8.191564 11.724175 14.757906 8.525145 10.069760 32 H 2.767123 2.330294 6.076759 3.305077 4.107622 33 H 3.270278 3.895953 7.443228 2.597010 2.072897 34 H 3.416083 2.314081 6.347150 3.356093 2.059650 35 H 4.385221 4.943762 6.933980 2.538188 5.198795 36 H 4.784488 3.887819 5.443682 3.110898 5.176053 37 H 3.821726 4.585056 7.064810 3.852007 5.940642 38 H 5.207873 4.606868 6.389994 0.977358 2.436845 39 H 6.469666 4.494334 4.497723 2.325243 3.851215 40 H 6.938356 2.570340 2.609920 5.841463 5.229209 41 H 8.360995 5.195092 2.599159 4.755767 5.453670 42 H 5.866377 3.475895 6.139645 4.881691 2.131596 43 H 2.446067 6.819534 11.113692 6.185816 6.699396 44 H 8.005367 6.397220 7.120122 4.610693 3.131566 45 H 4.432917 8.676854 12.666672 7.031656 7.907696 46 H 4.909960 7.485553 10.183963 4.052624 6.152619 47 H 6.775319 10.844843 14.532398 8.508117 9.612502 48 H 7.118628 9.940255 12.447218 6.291033 8.248445 6 7 8 9 10 6 N 0.000000 7 N 5.089761 0.000000 8 N 6.962297 2.254271 0.000000 9 N 7.613657 10.720088 12.707058 0.000000 10 C 3.236112 2.974498 4.501571 10.399932 0.000000 11 C 2.497268 4.452080 5.944639 10.054085 1.562109 12 C 3.588683 2.428991 3.609082 10.455303 1.547260 13 C 4.676351 3.424751 4.416834 11.842291 1.535094 14 C 3.025957 5.383631 7.030084 10.099357 2.553951 15 C 1.299056 4.887193 6.495509 8.873633 2.558866 16 C 5.525420 4.317836 4.703352 12.940520 2.577667 17 C 5.504854 3.703320 4.731746 12.237688 2.548779 18 C 1.377625 5.989776 7.754688 6.865811 4.444788 19 C 6.855857 5.240322 5.256025 14.237160 3.867889 20 C 6.839914 4.732891 5.278793 13.590722 3.844865 21 C 6.058792 2.198944 1.324499 12.298791 3.606750 22 C 2.315191 6.470880 7.940545 7.774517 4.816369 23 C 7.399912 5.388162 5.502556 14.509892 4.332982 24 C 2.454883 6.711292 8.606224 5.395748 5.557895 25 C 6.398720 1.323689 1.353553 11.755313 4.127486 26 C 3.746161 7.843343 9.619996 4.833161 6.829795 27 C 2.830905 6.581757 8.659822 4.833696 5.643396 28 C 4.880749 8.714185 10.557409 3.511203 7.934417 29 C 4.216564 7.593141 9.686673 3.511404 6.934838 30 C 5.074062 8.606694 10.592766 2.591969 7.985347 31 C 6.468612 9.742935 11.734379 1.163411 9.304335 32 H 3.329295 4.966595 6.102446 10.940510 2.143366 33 H 2.969589 2.734582 4.159820 9.483040 2.160987 34 H 4.073796 3.303558 3.919815 11.139321 2.194416 35 H 2.799438 5.293514 7.178723 9.319637 2.834083 36 H 4.064423 5.510550 6.986974 11.066632 2.768377 37 H 3.256818 6.387288 7.988641 10.134027 3.502403 38 H 3.793484 1.917584 4.052119 9.746476 1.934177 39 H 5.279791 3.545461 4.959685 11.539051 2.710647 40 H 7.586651 6.078343 5.814869 15.074833 4.730523 41 H 7.581831 5.306062 5.861911 14.000984 4.714303 42 H 6.412356 3.228129 2.153226 12.904706 4.016953 43 H 3.359316 7.332653 8.684126 7.746325 5.836287 44 H 7.099962 2.103223 2.150471 11.915401 4.961058 45 H 4.111234 8.212540 9.824420 5.633536 7.107013 46 H 2.449646 5.895721 8.055578 5.652301 4.884092 47 H 5.847289 9.635836 11.396546 3.494430 8.904187 48 H 4.844801 7.772564 9.929857 3.495001 7.274334 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070553 0.000000 15 C 1.505916 2.910923 3.876381 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814839 4.491104 17 C 3.574818 3.638274 1.397084 3.634971 4.922863 18 C 3.676253 4.457492 5.915105 4.280831 2.221027 19 C 4.438874 4.407600 2.451923 4.834526 5.829650 20 C 4.749214 4.804648 2.442783 4.687745 6.175916 21 C 4.910040 2.533987 3.634467 6.129086 5.439308 22 C 3.914219 4.586001 6.197345 4.757943 2.438770 23 C 5.074128 5.089101 2.797995 5.178464 6.532461 24 C 4.942933 5.584270 7.054907 5.333703 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174397 6.688610 8.337749 6.626549 4.732203 27 C 5.224118 5.879822 7.088054 5.358379 4.123977 28 C 7.366482 7.826616 9.445924 7.698523 5.979960 29 C 6.587029 7.145043 8.358305 6.633200 5.509673 30 C 7.549177 8.031771 9.460649 7.706559 6.310352 31 C 8.923596 9.356331 10.761261 9.011717 7.720726 32 H 1.094141 2.814854 2.634799 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150201 2.577933 34 H 2.768170 1.089816 2.828859 4.236816 3.133908 35 H 2.167550 4.191155 3.542748 1.090972 2.748347 36 H 2.172171 4.239805 2.696163 1.092973 3.443070 37 H 2.164153 4.703090 4.011676 1.093112 2.718952 38 H 3.222967 2.410525 2.732879 3.787451 3.751571 39 H 3.767039 3.870681 2.131130 3.654322 4.951823 40 H 5.147834 5.092878 3.427757 5.607735 6.468712 41 H 5.633868 5.711214 3.427796 5.397231 7.034109 42 H 5.103305 2.873507 3.943818 6.408264 5.626382 43 H 4.947948 5.465526 7.199439 5.796880 3.498535 44 H 6.490811 4.462057 5.036965 7.289591 6.982592 45 H 6.362583 6.833649 8.594204 6.948822 4.863917 46 H 4.571323 5.317915 6.258476 4.576881 3.717022 47 H 8.305936 8.710371 10.422269 8.681994 6.876317 48 H 7.049436 7.600288 8.618000 6.949392 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648150 6.826300 0.000000 19 C 1.385344 2.783685 8.007247 0.000000 20 C 2.759401 1.391805 8.161027 2.425656 0.000000 21 C 3.782369 4.309049 6.828263 4.544220 4.997719 22 C 6.662787 7.301172 1.373794 8.015697 8.567355 23 C 2.368734 2.386257 8.655556 1.387120 1.386284 24 C 7.925620 7.810053 1.470282 9.276376 9.178208 25 C 4.912531 4.341974 7.251132 5.585454 5.076437 26 C 9.126989 9.158037 2.511219 10.493977 10.524767 27 C 8.142668 7.608428 2.482822 9.441243 8.976470 28 C 10.326759 10.156548 3.780605 11.685635 11.535623 29 C 9.464194 8.777871 3.762844 10.745979 10.135740 30 C 10.483976 9.992000 4.273870 11.806139 11.364955 31 C 11.830743 11.211229 5.702409 13.138375 12.574328 32 H 2.737851 3.859105 4.307596 3.969867 4.826639 33 H 4.140044 4.492533 3.632634 5.471895 5.749118 34 H 2.893291 4.121993 4.799227 4.169380 5.116497 35 H 4.550612 3.846183 4.098477 5.568724 4.994165 36 H 3.347454 3.009943 5.347788 4.129456 3.849080 37 H 4.527765 4.636980 4.296861 5.489775 5.580047 38 H 4.022889 2.899622 4.939128 5.077609 4.220348 39 H 3.352806 1.084095 6.620290 3.867723 2.148174 40 H 2.152978 3.867071 8.657552 1.083442 3.411898 41 H 3.843479 2.165798 8.929878 3.401673 1.084156 42 H 3.715684 4.803232 7.103193 4.406094 5.371592 43 H 7.581583 8.340988 2.220599 8.923549 9.593705 44 H 5.798797 4.892124 7.953621 6.368390 5.533183 45 H 9.239602 9.540146 2.745860 10.611006 10.882765 46 H 7.393686 6.663154 2.671016 8.644902 8.016474 47 H 11.250667 11.179916 4.655730 12.619303 12.558668 48 H 9.812830 8.870174 4.630148 11.038682 10.193154 21 22 23 24 25 21 C 0.000000 22 C 6.876653 0.000000 23 C 5.078189 8.854897 0.000000 24 C 7.824579 2.538564 9.812298 0.000000 25 C 2.091044 7.662747 5.632865 7.947960 0.000000 26 C 8.829339 3.025449 11.106016 1.403794 9.023702 27 C 8.036878 3.778161 9.784890 1.403225 7.812234 28 C 9.876155 4.409443 12.213773 2.425971 9.857473 29 C 9.171671 4.960038 11.020404 2.426864 8.756743 30 C 10.036664 5.219097 12.180709 2.803780 9.740260 31 C 11.265864 6.624003 13.452538 4.232337 10.820508 32 H 4.950259 4.211220 4.844606 5.688424 6.038152 33 H 3.198081 3.824764 6.131997 4.665072 3.871317 34 H 2.646750 4.615206 5.107987 6.066471 4.137748 35 H 6.410847 4.871564 5.727253 4.901600 6.527969 36 H 6.153634 5.781593 4.315878 6.398569 6.582417 37 H 7.009739 4.634220 5.932769 5.355344 7.593266 38 H 3.677090 5.671045 5.124259 5.635895 3.138828 39 H 4.687622 7.285943 3.372894 7.435125 4.276391 40 H 5.058650 8.515404 2.162745 9.990319 6.336674 41 H 5.779249 9.440000 2.145544 9.850812 5.539166 42 H 1.081145 6.945179 5.176073 8.214196 3.150664 43 H 7.614912 1.080595 9.826304 2.948789 8.471272 44 H 3.136799 8.480342 6.223303 8.509476 1.081494 45 H 8.945764 2.727641 11.342260 2.165853 9.366078 46 H 7.472824 4.044677 8.889761 2.147374 7.148069 47 H 10.704958 5.068021 13.198546 3.408812 10.744961 48 H 9.528055 5.902219 11.180896 3.410001 8.893754 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718333 2.452913 2.452740 1.428558 32 H 6.810522 6.141345 8.078521 7.520930 8.394569 33 H 5.708429 5.023762 6.822053 6.258342 7.064843 34 H 7.066101 6.560737 8.293966 7.866599 8.653629 35 H 6.255872 4.668981 7.193459 5.858931 7.028334 36 H 7.707191 6.350287 8.764378 7.592835 8.719457 37 H 6.542142 5.514577 7.633492 6.769549 7.737456 38 H 6.934635 5.331850 7.797814 6.407234 7.572433 39 H 8.812578 7.055143 9.703364 8.132266 9.405404 40 H 11.149420 10.262825 12.389796 11.595004 12.599704 41 H 11.223671 9.517523 12.161548 10.599239 11.882333 42 H 9.151754 8.583970 10.278318 9.774451 10.567570 43 H 2.916966 4.325222 4.253997 5.325393 5.300531 44 H 9.582585 8.226122 10.304263 9.050257 10.063741 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384793 3.251650 0.000000 34 H 10.016951 2.606220 1.778850 0.000000 35 H 8.269236 3.059450 4.266818 4.749617 0.000000 36 H 9.998140 2.496747 4.716831 4.526857 1.776020 37 H 9.044991 2.473780 4.854940 4.877592 1.774120 38 H 8.742508 4.034330 2.601249 3.460971 3.493047 39 H 10.555999 4.319697 4.530222 4.581099 3.546429 40 H 13.958615 4.494194 6.149632 4.650788 6.437665 41 H 13.028861 5.806655 6.602042 6.115930 5.556297 42 H 11.842566 4.914954 3.580112 2.546624 6.846563 43 H 6.634819 5.143025 4.667072 5.398031 5.927126 44 H 11.047504 6.969085 4.766397 5.189973 7.122486 45 H 4.580813 6.844865 5.865830 7.050640 6.737493 46 H 4.596482 5.573977 4.588217 6.089796 3.781733 47 H 2.676233 8.956402 7.684927 9.113092 8.222561 48 H 2.676185 8.049024 6.780383 8.413817 6.059050 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990468 4.822311 0.000000 39 H 3.172059 4.712607 2.411790 0.000000 40 H 4.930488 6.132245 6.056358 4.951074 0.000000 41 H 4.521865 6.288923 4.768181 2.498500 4.300606 42 H 6.420142 7.187044 4.508411 5.357732 4.702289 43 H 6.815459 5.592498 6.667499 8.347238 9.355077 44 H 7.266480 8.339000 3.662842 4.660632 7.154870 45 H 8.032706 6.783870 7.431874 9.306698 11.177753 46 H 5.499929 4.866880 4.470427 6.054676 9.518184 47 H 9.758764 8.563487 8.810089 10.753460 13.285538 48 H 7.825629 7.159770 6.524775 8.119467 11.945111 41 42 43 44 45 41 H 0.000000 42 H 6.242888 0.000000 43 H 10.485526 7.610373 0.000000 44 H 5.806684 4.167879 9.291137 0.000000 45 H 11.654239 9.146071 2.249348 10.006644 0.000000 46 H 8.509555 8.080257 4.798977 7.538817 4.298494 47 H 13.206997 11.060094 4.700283 11.197234 2.451451 48 H 10.551847 10.217330 6.348167 9.072698 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741425 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2523829116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1345 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3144 592. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000453 -0.000003162 -0.000002064 2 9 0.000000284 -0.000002312 -0.000000806 3 9 -0.000000186 0.000001432 -0.000000250 4 8 -0.000000232 0.000001505 0.000000646 5 7 0.000000021 -0.000001076 0.000002930 6 7 -0.000000035 -0.000000253 -0.000001314 7 7 -0.000000186 0.000000396 0.000003754 8 7 0.000000009 -0.000001145 0.000005193 9 7 -0.000000287 0.000002419 -0.000000001 10 6 -0.000000008 0.000000092 0.000000003 11 6 0.000000183 -0.000000417 -0.000001637 12 6 0.000000135 -0.000001378 0.000001264 13 6 -0.000000051 0.000000413 0.000000106 14 6 -0.000000038 0.000001123 -0.000002820 15 6 0.000000209 -0.000001023 -0.000001758 16 6 0.000000185 -0.000000746 -0.000000416 17 6 -0.000000276 0.000002002 0.000000291 18 6 0.000000264 -0.000001211 -0.000001494 19 6 0.000000033 -0.000000471 -0.000000539 20 6 -0.000000244 0.000002373 0.000000239 21 6 0.000000039 -0.000001779 0.000003813 22 6 0.000000364 -0.000002793 -0.000001844 23 6 -0.000000118 0.000001089 -0.000000108 24 6 0.000000075 -0.000000456 -0.000001178 25 6 -0.000000277 0.000000305 0.000005149 26 6 0.000000215 -0.000001362 -0.000001269 27 6 -0.000000104 0.000001204 -0.000000671 28 6 0.000000134 -0.000000614 -0.000001086 29 6 -0.000000150 0.000001986 -0.000000422 30 6 -0.000000107 0.000001025 -0.000000535 31 6 -0.000000258 0.000001768 -0.000000232 32 1 0.000000224 -0.000001348 -0.000002136 33 1 0.000000149 -0.000001495 0.000001437 34 1 0.000000246 -0.000002518 0.000000902 35 1 -0.000000158 0.000002066 -0.000002446 36 1 -0.000000090 0.000001572 -0.000002920 37 1 0.000000069 0.000000719 -0.000004104 38 1 -0.000000248 0.000001515 0.000001825 39 1 -0.000000375 0.000002957 0.000000642 40 1 0.000000208 -0.000001437 -0.000000830 41 1 -0.000000436 0.000003576 0.000000538 42 1 0.000000238 -0.000003051 0.000003432 43 1 0.000000553 -0.000003802 -0.000001983 44 1 -0.000000356 0.000001174 0.000006097 45 1 0.000000334 -0.000002684 -0.000001583 46 1 -0.000000214 0.000001934 -0.000000659 47 1 0.000000191 -0.000001360 -0.000001073 48 1 -0.000000382 0.000003247 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006097 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000023 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 109 DE= 3.55D-11 DEPred=-1.99D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00049 0.00199 0.00322 0.00350 0.00498 Eigenvalues --- 0.00537 0.00999 0.01261 0.01375 0.01487 Eigenvalues --- 0.01752 0.01812 0.01854 0.01956 0.02061 Eigenvalues --- 0.02107 0.02129 0.02151 0.02163 0.02168 Eigenvalues --- 0.02181 0.02192 0.02197 0.02226 0.02236 Eigenvalues --- 0.02247 0.02261 0.02268 0.02294 0.02324 Eigenvalues --- 0.02449 0.02505 0.02947 0.03774 0.04156 Eigenvalues --- 0.04779 0.04905 0.05132 0.05546 0.05597 Eigenvalues --- 0.05665 0.05825 0.06063 0.06305 0.06748 Eigenvalues --- 0.06864 0.07987 0.09041 0.09280 0.12385 Eigenvalues --- 0.13410 0.14574 0.14800 0.15851 0.15923 Eigenvalues --- 0.15971 0.15998 0.16007 0.16008 0.16012 Eigenvalues --- 0.16062 0.16134 0.16294 0.16372 0.17206 Eigenvalues --- 0.17843 0.18318 0.19497 0.20590 0.21722 Eigenvalues --- 0.22401 0.22502 0.22880 0.23467 0.23890 Eigenvalues --- 0.23985 0.24242 0.24596 0.24799 0.24974 Eigenvalues --- 0.25104 0.25818 0.26045 0.26232 0.27186 Eigenvalues --- 0.27671 0.28848 0.29392 0.30546 0.31734 Eigenvalues --- 0.32265 0.33225 0.33484 0.34430 0.34472 Eigenvalues --- 0.34520 0.34636 0.34686 0.34823 0.35222 Eigenvalues --- 0.35383 0.35395 0.35456 0.35484 0.35529 Eigenvalues --- 0.35605 0.35651 0.35891 0.36036 0.36299 Eigenvalues --- 0.38596 0.40773 0.41324 0.41750 0.42148 Eigenvalues --- 0.42872 0.43402 0.44766 0.45411 0.45438 Eigenvalues --- 0.46342 0.47059 0.47255 0.47544 0.47614 Eigenvalues --- 0.47727 0.48555 0.49866 0.51490 0.52154 Eigenvalues --- 0.53602 0.54842 0.55728 0.56524 0.60916 Eigenvalues --- 0.62199 0.65064 1.25321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-7.94338505D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60618 0.39382 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 -0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 0.00000 -0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 -0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 -0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 -0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 -0.00000 0.00000 0.00000 1.86957 A3 2.09797 0.00000 -0.00000 0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 -0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 -0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 0.00000 1.85446 A18 1.92018 -0.00000 -0.00000 0.00000 0.00000 1.92019 A19 1.89867 0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 0.00000 -0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 -0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 -0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 0.00000 2.07776 A47 2.20549 -0.00000 0.00000 -0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 0.00000 -0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 0.00000 0.00000 -0.00000 0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 -0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 -0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 -0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80482 -0.00000 -0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 -0.00000 0.00000 0.00000 -0.72555 D7 1.39687 0.00000 -0.00000 0.00000 0.00000 1.39688 D8 3.11396 0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00001 -0.00001 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00001 -0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 -0.00001 -0.00001 -3.11946 D13 2.12778 -0.00000 0.00000 -0.00001 -0.00001 2.12778 D14 -2.06822 -0.00000 0.00000 -0.00001 -0.00001 -2.06823 D15 -0.01046 0.00000 0.00000 -0.00001 -0.00001 -0.01047 D16 -0.00372 0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 -0.00000 0.00000 0.00000 0.03299 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24659 D32 -2.98884 -0.00000 0.00000 -0.00001 -0.00001 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00001 -0.00001 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82351 D35 1.22424 -0.00000 0.00000 -0.00001 -0.00001 1.22423 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00001 1.17166 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89264 0.00000 0.00000 -0.00001 -0.00001 -0.89265 D39 1.15748 -0.00000 -0.00000 -0.00000 -0.00000 1.15748 D40 -0.92716 -0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 -0.00000 -2.01310 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00001 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00001 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00001 -0.00000 -3.06325 D57 -1.07252 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00001 -0.00000 1.06210 D62 -1.02573 -0.00000 0.00000 -0.00001 -0.00000 -1.02574 D63 1.92719 0.00000 0.00001 -0.00002 -0.00002 1.92718 D64 -1.24574 -0.00000 0.00001 -0.00002 -0.00002 -1.24576 D65 -2.17265 0.00000 0.00001 -0.00002 -0.00002 -2.17267 D66 0.93760 -0.00000 0.00001 -0.00002 -0.00002 0.93758 D67 -0.11051 0.00000 0.00001 -0.00002 -0.00002 -0.11053 D68 2.99975 -0.00000 0.00001 -0.00002 -0.00002 2.99973 D69 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12055 0.00000 0.00001 0.00002 0.00003 -3.12052 D90 0.02137 0.00000 0.00001 0.00002 0.00003 0.02139 D91 0.01993 0.00000 0.00001 0.00002 0.00003 0.01996 D92 -3.12134 0.00000 0.00001 0.00002 0.00003 -3.12132 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13989 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.936102D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713769 2.562431 2 9 0 -3.569251 -1.143968 1.731347 3 9 0 -7.010168 -1.112399 -1.439011 4 8 0 -0.873666 0.291277 -1.258010 5 7 0 -2.131475 2.040656 0.731699 6 7 0 1.550473 -1.017444 0.229472 7 7 0 -1.824201 2.743509 -0.380953 8 7 0 -3.485751 3.761320 0.752649 9 7 0 8.661942 0.927529 -1.671019 10 6 0 -1.561457 -0.209435 -0.138597 11 6 0 -0.886584 -1.561868 0.255938 12 6 0 -1.438707 0.801552 1.026241 13 6 0 -3.038260 -0.457414 -0.476343 14 6 0 -0.805188 -2.513037 -0.941180 15 6 0 0.478584 -1.382889 0.865908 16 6 0 -3.968997 -0.908066 0.461426 17 6 0 -3.519362 -0.241664 -1.770112 18 6 0 2.652346 -0.968150 1.054879 19 6 0 -5.304111 -1.135616 0.170101 20 6 0 -4.850926 -0.455911 -2.113850 21 6 0 -3.122974 2.659226 1.391459 22 6 0 2.404350 -1.315397 2.360722 23 6 0 -5.722296 -0.899866 -1.131300 24 6 0 3.949168 -0.565485 0.491103 25 6 0 -2.666652 3.762965 -0.324932 26 6 0 5.113459 -0.519685 1.274024 27 6 0 4.034991 -0.215426 -0.865044 28 6 0 6.325595 -0.136984 0.724151 29 6 0 5.242175 0.168891 -1.426837 30 6 0 6.397478 0.210523 -0.633517 31 6 0 7.645524 0.605691 -1.205358 32 1 0 -1.526740 -2.011916 1.020660 33 1 0 -0.380803 1.026757 1.183428 34 1 0 -1.859970 0.400829 1.948010 35 1 0 -0.152248 -2.099652 -1.711246 36 1 0 -1.796755 -2.677392 -1.370568 37 1 0 -0.403610 -3.479049 -0.624240 38 1 0 -1.072804 1.246467 -1.314440 39 1 0 -2.815686 0.097147 -2.521982 40 1 0 -5.988983 -1.484027 0.933911 41 1 0 -5.210744 -0.284926 -3.122160 42 1 0 -3.536306 2.282145 2.316575 43 1 0 3.087457 -1.360498 3.196794 44 1 0 -2.681044 4.529539 -1.087681 45 1 0 5.079873 -0.785933 2.325175 46 1 0 3.137081 -0.249161 -1.471465 47 1 0 7.218674 -0.105748 1.339023 48 1 0 5.296504 0.437568 -2.476502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753222 4.678896 0.000000 4 O 4.610598 4.273448 6.297596 0.000000 5 N 5.075397 3.634326 6.201240 2.932806 0.000000 6 N 2.562361 5.336967 8.722237 3.130784 4.812583 7 N 5.930077 4.755995 6.548416 2.772397 1.351449 8 N 7.155936 5.002667 6.401408 4.786119 2.189792 9 N 9.352614 12.863486 15.806016 9.565731 11.113503 10 C 3.861218 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369706 2.392979 3.841130 12 C 3.672104 2.970091 6.386067 2.407790 1.449849 13 C 5.017564 2.372172 4.139056 2.420126 2.919242 14 C 3.916357 4.081274 6.380548 2.822986 5.029282 15 C 1.749924 4.146208 7.840103 3.023647 4.307096 16 C 5.229515 1.352089 3.591953 3.738443 3.484896 17 C 6.259354 3.616193 3.612967 2.746995 3.659818 18 C 2.537978 6.260735 9.980204 4.400952 5.660592 19 C 6.536793 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661052 21 C 5.958768 3.844343 6.111218 4.205502 1.342007 22 C 1.711966 6.009111 10.154424 5.140235 5.872863 23 C 7.497865 3.590255 1.341071 4.994405 5.001142 24 C 3.979085 7.641955 11.141431 5.201265 6.619975 25 C 7.072215 5.396384 6.623932 4.017219 2.090271 26 C 4.702261 8.717129 12.437612 6.550918 7.703151 27 C 4.977247 8.088753 11.096374 4.950362 6.757573 28 C 6.077373 9.996822 13.545231 7.479421 8.732938 29 C 6.294724 9.451929 12.319162 6.119395 7.907813 30 C 6.767011 10.332614 13.496811 7.298359 8.829283 31 C 8.191564 11.724194 14.757904 8.525153 10.069807 32 H 2.767125 2.330292 6.076766 3.305078 4.107620 33 H 3.270254 3.895955 7.443228 2.597010 2.072897 34 H 3.416074 2.314084 6.347149 3.356093 2.059650 35 H 4.385230 4.943752 6.933963 2.538190 5.198795 36 H 4.784495 3.887802 5.443671 3.110909 5.176054 37 H 3.821740 4.585049 7.064807 3.852009 5.940642 38 H 5.207853 4.606869 6.389996 0.977358 2.436843 39 H 6.469661 4.494334 4.497723 2.325242 3.851209 40 H 6.938365 2.570339 2.609921 5.841463 5.229211 41 H 8.360995 5.195092 2.599159 4.755766 5.453665 42 H 5.866369 3.475893 6.139631 4.881687 2.131596 43 H 2.446067 6.819545 11.113698 6.185801 6.699388 44 H 8.005345 6.397227 7.120127 4.610694 3.131567 45 H 4.432916 8.676876 12.666680 7.031659 7.907738 46 H 4.909960 7.485558 10.183952 4.052620 6.152632 47 H 6.775318 10.844867 14.532403 8.508124 9.612553 48 H 7.118628 9.940265 12.447207 6.291036 8.248474 6 7 8 9 10 6 N 0.000000 7 N 5.089776 0.000000 8 N 6.962317 2.254271 0.000000 9 N 7.613657 10.720133 12.707123 0.000000 10 C 3.236119 2.974500 4.501569 10.399947 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588702 2.428991 3.609082 10.455342 1.547260 13 C 4.676354 3.424755 4.416830 11.842299 1.535094 14 C 3.025949 5.383635 7.030081 10.099342 2.553951 15 C 1.299056 4.887192 6.495511 8.873634 2.558865 16 C 5.525425 4.317841 4.703351 12.940532 2.577666 17 C 5.504853 3.703322 4.731737 12.237688 2.548778 18 C 1.377625 5.989783 7.754706 6.865811 4.444792 19 C 6.855860 5.240328 5.256023 14.237167 3.867889 20 C 6.839912 4.732893 5.278783 13.590718 3.844864 21 C 6.058814 2.198944 1.324499 12.298853 3.606747 22 C 2.315191 6.470869 7.940545 7.774517 4.816365 23 C 7.399912 5.388167 5.502550 14.509892 4.332982 24 C 2.454883 6.711312 8.606257 5.395749 5.557902 25 C 6.398736 1.323689 1.353553 11.755368 4.127486 26 C 3.746161 7.843374 9.620044 4.833161 6.829807 27 C 2.830905 6.581776 8.659850 4.833696 5.643402 28 C 4.880749 8.714223 10.557467 3.511203 7.934430 29 C 4.216564 7.593169 9.686712 3.511404 6.934847 30 C 5.074062 8.606731 10.592819 2.591969 7.985359 31 C 6.468613 9.742977 11.734439 1.163411 9.304349 32 H 3.329294 4.966596 6.102443 10.940508 2.143367 33 H 2.969616 2.734579 4.159821 9.483088 2.160987 34 H 4.073818 3.303558 3.919815 11.139363 2.194416 35 H 2.799433 5.293517 7.178720 9.319624 2.834081 36 H 4.064418 5.510558 6.986971 11.066619 2.768379 37 H 3.256802 6.387292 7.988639 10.133997 3.502404 38 H 3.793487 1.917584 4.052117 9.746494 1.934177 39 H 5.279788 3.545459 4.959674 11.539047 2.710647 40 H 7.586655 6.078350 5.814869 15.074842 4.730523 41 H 7.581826 5.306064 5.861899 14.000974 4.714302 42 H 6.412380 3.228129 2.153226 12.904772 4.016948 43 H 3.359316 7.332635 8.684120 7.746325 5.836282 44 H 7.099976 2.103223 2.150471 11.915456 4.961060 45 H 4.111233 8.212572 9.824473 5.633537 7.107024 46 H 2.449647 5.895728 8.055591 5.652301 4.884094 47 H 5.847289 9.635879 11.396612 3.494430 8.904202 48 H 4.844802 7.772589 9.929892 3.495001 7.274342 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530084 0.000000 14 C 1.531156 3.906225 3.070549 0.000000 15 C 1.505915 2.910927 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814829 4.491107 17 C 3.574820 3.638271 1.397084 3.634970 4.922862 18 C 3.676253 4.457508 5.915107 4.280827 2.221027 19 C 4.438874 4.407601 2.451923 4.834516 5.829653 20 C 4.749215 4.804647 2.442783 4.687741 6.175915 21 C 4.910039 2.533987 3.634461 6.129082 5.439312 22 C 3.914219 4.586000 6.197345 4.757945 2.438770 23 C 5.074129 5.089101 2.797996 5.178456 6.532462 24 C 4.942932 5.584295 7.054912 5.333694 3.585189 25 C 5.644458 3.479007 4.239412 6.575182 6.147392 26 C 6.174396 6.688643 8.337757 6.626535 4.732203 27 C 5.224117 5.879844 7.088055 5.358372 4.123978 28 C 7.366482 7.826653 9.445933 7.698509 5.979959 29 C 6.587029 7.145071 8.358308 6.633190 5.509673 30 C 7.549176 8.031806 9.460655 7.706545 6.310352 31 C 8.923596 9.356369 10.761268 9.011703 7.720727 32 H 1.094141 2.814851 2.634803 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150205 2.577937 34 H 2.768171 1.089816 2.828857 4.236815 3.133916 35 H 2.167550 4.191157 3.542739 1.090972 2.748349 36 H 2.172171 4.239805 2.696159 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718950 38 H 3.222966 2.410523 2.732880 3.787455 3.751565 39 H 3.767042 3.870678 2.131131 3.654326 4.951820 40 H 5.147833 5.092879 3.427757 5.607723 6.468715 41 H 5.633870 5.711212 3.427796 5.397228 7.034107 42 H 5.103302 2.873507 3.943808 6.408256 5.626389 43 H 4.947948 5.465521 7.199438 5.796884 3.498536 44 H 6.490812 4.462058 5.036967 7.289594 6.982590 45 H 6.362581 6.833683 8.594215 6.948807 4.863916 46 H 4.571324 5.317929 6.258472 4.576880 3.717023 47 H 8.305935 8.710411 10.422280 8.681977 6.876317 48 H 7.049436 7.600313 8.618000 6.949384 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648157 6.826298 0.000000 19 C 1.385344 2.783685 8.007252 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782366 4.309039 6.828284 4.544216 4.997708 22 C 6.662792 7.301169 1.373794 8.015704 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925628 7.810050 1.470282 9.276382 9.178204 25 C 4.912535 4.341971 7.251143 5.585458 5.076435 26 C 9.127002 9.158038 2.511219 10.493988 10.524768 27 C 8.142671 7.608422 2.482822 9.441244 8.976462 28 C 10.326773 10.156549 3.780605 11.685645 11.535623 29 C 9.464200 8.777866 3.762844 10.745981 10.135732 30 C 10.483986 9.991999 4.273870 11.806146 11.364951 31 C 11.830754 11.211228 5.702409 13.138382 12.574324 32 H 2.737854 3.859112 4.307596 3.969872 4.826647 33 H 4.140044 4.492532 3.632653 5.471896 5.749117 34 H 2.893291 4.121991 4.799248 4.169380 5.116495 35 H 4.550599 3.846172 4.098475 5.568709 4.994152 36 H 3.347439 3.009947 5.347785 4.129441 3.849079 37 H 4.527760 4.636981 4.296850 5.489770 5.580047 38 H 4.022891 2.899624 4.939124 5.077611 4.220350 39 H 3.352806 1.084095 6.620284 3.867723 2.148173 40 H 2.152978 3.867071 8.657560 1.083442 3.411898 41 H 3.843479 2.165798 8.929874 3.401672 1.084156 42 H 3.715676 4.803219 7.103219 4.406083 5.371577 43 H 7.581589 8.340984 2.220599 8.923557 9.593704 44 H 5.798803 4.892123 7.953628 6.368397 5.533184 45 H 9.239618 9.540150 2.745859 10.611021 10.882768 46 H 7.393685 6.663144 2.671016 8.644898 8.016462 47 H 11.250683 11.179920 4.655730 12.619316 12.558670 48 H 9.812832 8.870166 4.630147 11.038680 10.193143 21 22 23 24 25 21 C 0.000000 22 C 6.876657 0.000000 23 C 5.078181 8.854900 0.000000 24 C 7.824614 2.538564 9.812299 0.000000 25 C 2.091044 7.662739 5.632866 7.947985 0.000000 26 C 8.829388 3.025449 11.106021 1.403794 9.023740 27 C 8.036908 3.778160 9.784885 1.403225 7.812255 28 C 9.876211 4.409443 12.213778 2.425971 9.857520 29 C 9.171711 4.960037 11.020399 2.426864 8.756775 30 C 10.036716 5.219097 12.180709 2.803780 9.740304 31 C 11.265922 6.624003 13.452538 4.232338 10.820559 32 H 4.950255 4.211220 4.844613 5.688424 6.038151 33 H 3.198083 3.824759 6.131997 4.665104 3.871317 34 H 2.646750 4.615213 5.107985 6.066500 4.137748 35 H 6.410843 4.871568 5.727238 4.901594 6.527969 36 H 6.153628 5.781595 4.315868 6.398562 6.582421 37 H 7.009736 4.634223 5.932766 5.355326 7.593268 38 H 3.677087 5.671029 5.124261 5.635899 3.138827 39 H 4.687611 7.285936 3.372894 7.435119 4.276385 40 H 5.058647 8.515414 2.162745 9.990327 6.336679 41 H 5.779237 9.439996 2.145544 9.850805 5.539162 42 H 1.081145 6.945190 5.176059 8.214236 3.150664 43 H 7.614911 1.080595 9.826308 2.948789 8.471258 44 H 3.136799 8.480330 6.223307 8.509497 1.081494 45 H 8.945817 2.727640 11.342269 2.165852 9.366120 46 H 7.472840 4.044677 8.889752 2.147374 7.148077 47 H 10.705022 5.068021 13.198553 3.408812 10.745015 48 H 9.528090 5.902218 11.180888 3.410001 8.893783 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718333 2.452913 2.452740 1.428558 32 H 6.810521 6.141344 8.078519 7.520930 8.394568 33 H 5.708468 5.023793 6.822097 6.258379 7.064886 34 H 7.066139 6.560763 8.294007 7.866629 8.653667 35 H 6.255862 4.668976 7.193448 5.858923 7.028323 36 H 7.707180 6.350282 8.764365 7.592828 8.719447 37 H 6.542116 5.514562 7.633463 6.769528 7.737430 38 H 6.934645 5.331853 7.797827 6.407244 7.572447 39 H 8.812575 7.055133 9.703361 8.132257 9.405399 40 H 11.149433 10.262828 12.389809 11.595007 12.599712 41 H 11.223668 9.517511 12.161543 10.599226 11.882324 42 H 9.151809 8.584003 10.278381 9.774493 10.567626 43 H 2.916966 4.325221 4.253997 5.325393 5.300531 44 H 9.582620 8.226140 10.304306 9.050286 10.063783 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872975 2.146667 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384839 3.251645 0.000000 34 H 10.016991 2.606216 1.778850 0.000000 35 H 8.269224 3.059450 4.266827 4.749618 0.000000 36 H 9.998128 2.496745 4.716835 4.526853 1.776020 37 H 9.044963 2.473781 4.854942 4.877592 1.774119 38 H 8.742525 4.034329 2.601247 3.460970 3.493050 39 H 10.555994 4.319704 4.530220 4.581096 3.546423 40 H 13.958624 4.494197 6.149632 4.650788 6.437649 41 H 13.028851 5.806663 6.602040 6.115928 5.556284 42 H 11.842628 4.914948 3.580115 2.546624 6.846557 43 H 6.634818 5.143027 4.667061 5.398035 5.927132 44 H 11.047553 6.969086 4.766396 5.189974 7.122487 45 H 4.580813 6.844862 5.865869 7.050680 6.737482 46 H 4.596482 5.573977 4.588238 6.089812 3.781733 47 H 2.676233 8.956400 7.684974 9.113137 8.222547 48 H 2.676185 8.049024 6.780417 8.413845 6.059044 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990479 4.822313 0.000000 39 H 3.172072 4.712612 2.411790 0.000000 40 H 4.930468 6.132238 6.056360 4.951074 0.000000 41 H 4.521868 6.288924 4.768182 2.498499 4.300607 42 H 6.420130 7.187039 4.508408 5.357718 4.702280 43 H 6.815463 5.592504 6.667479 8.347229 9.355088 44 H 7.266488 8.339003 3.662843 4.660628 7.154878 45 H 8.032693 6.783842 7.431884 9.306698 11.177770 46 H 5.499929 4.866873 4.470425 6.054663 9.518181 47 H 9.758749 8.563455 8.810106 10.753460 13.285555 48 H 7.825624 7.159753 6.524784 8.119457 11.945111 41 42 43 44 45 41 H 0.000000 42 H 6.242871 0.000000 43 H 10.485523 7.610380 0.000000 44 H 5.806683 4.167879 9.291118 0.000000 45 H 11.654239 9.146132 2.249348 10.006681 0.000000 46 H 8.509539 8.080276 4.798976 7.538822 4.298493 47 H 13.206994 11.060164 4.700283 11.197285 2.451451 48 H 10.551831 10.217368 6.348166 9.072725 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741427 0.0622862 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2518991393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000000 0.000000 -0.000002 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2258 2143. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1449 725. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000364 -0.000003103 -0.000002190 2 9 0.000000307 -0.000002289 -0.000000822 3 9 -0.000000142 0.000001427 -0.000000209 4 8 -0.000000118 0.000001426 0.000000535 5 7 -0.000000016 -0.000001086 0.000003118 6 7 0.000000138 -0.000000232 -0.000001382 7 7 -0.000000034 0.000000298 0.000003532 8 7 0.000000025 -0.000001209 0.000005255 9 7 -0.000000180 0.000002449 -0.000000058 10 6 -0.000000027 0.000000033 0.000000116 11 6 0.000000040 -0.000000348 -0.000001635 12 6 0.000000110 -0.000001337 0.000001371 13 6 -0.000000099 0.000000437 -0.000000115 14 6 -0.000000015 0.000001044 -0.000002897 15 6 0.000000225 -0.000001127 -0.000001537 16 6 0.000000017 -0.000000823 -0.000000327 17 6 -0.000000213 0.000001972 0.000000366 18 6 0.000000017 -0.000001146 -0.000001504 19 6 0.000000225 -0.000000460 -0.000000390 20 6 -0.000000334 0.000002347 0.000000269 21 6 0.000000013 -0.000001739 0.000003802 22 6 0.000000490 -0.000002909 -0.000001790 23 6 -0.000000168 0.000001158 -0.000000282 24 6 0.000000135 -0.000000443 -0.000001136 25 6 -0.000000377 0.000000344 0.000005300 26 6 0.000000334 -0.000001358 -0.000001194 27 6 -0.000000077 0.000001265 -0.000000951 28 6 0.000000137 -0.000000599 -0.000001046 29 6 -0.000000087 0.000001944 -0.000000328 30 6 0.000000035 0.000001105 -0.000000705 31 6 -0.000000647 0.000001658 -0.000000028 32 1 0.000000239 -0.000001315 -0.000002155 33 1 0.000000108 -0.000001480 0.000001425 34 1 0.000000270 -0.000002475 0.000000868 35 1 -0.000000151 0.000002082 -0.000002444 36 1 -0.000000067 0.000001592 -0.000002901 37 1 0.000000044 0.000000747 -0.000004093 38 1 -0.000000259 0.000001602 0.000001762 39 1 -0.000000364 0.000002932 0.000000649 40 1 0.000000168 -0.000001438 -0.000000846 41 1 -0.000000457 0.000003581 0.000000504 42 1 0.000000260 -0.000003010 0.000003414 43 1 0.000000543 -0.000003837 -0.000001996 44 1 -0.000000332 0.000001153 0.000006048 45 1 0.000000380 -0.000002635 -0.000001587 46 1 -0.000000208 0.000001906 -0.000000620 47 1 0.000000161 -0.000001348 -0.000001047 48 1 -0.000000416 0.000003242 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006048 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000047 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 110 DE= 2.73D-12 DEPred=-2.94D-12 R=-9.29D-01 Trust test=-9.29D-01 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00039 0.00202 0.00320 0.00350 0.00508 Eigenvalues --- 0.00538 0.00999 0.01251 0.01375 0.01487 Eigenvalues --- 0.01758 0.01813 0.01858 0.01955 0.02061 Eigenvalues --- 0.02108 0.02130 0.02151 0.02163 0.02168 Eigenvalues --- 0.02181 0.02192 0.02197 0.02227 0.02236 Eigenvalues --- 0.02247 0.02261 0.02268 0.02295 0.02329 Eigenvalues --- 0.02448 0.02505 0.02950 0.03777 0.04196 Eigenvalues --- 0.04782 0.04907 0.05133 0.05546 0.05599 Eigenvalues --- 0.05665 0.05825 0.06064 0.06325 0.06758 Eigenvalues --- 0.06858 0.07981 0.09032 0.09280 0.12404 Eigenvalues --- 0.13380 0.14571 0.14804 0.15851 0.15927 Eigenvalues --- 0.15971 0.15999 0.16007 0.16008 0.16012 Eigenvalues --- 0.16062 0.16132 0.16292 0.16371 0.17217 Eigenvalues --- 0.17841 0.18330 0.19466 0.20605 0.21717 Eigenvalues --- 0.22404 0.22501 0.22915 0.23469 0.23888 Eigenvalues --- 0.23980 0.24239 0.24596 0.24803 0.24974 Eigenvalues --- 0.25105 0.25820 0.26050 0.26234 0.27190 Eigenvalues --- 0.27671 0.28856 0.29391 0.30525 0.31730 Eigenvalues --- 0.32251 0.33206 0.33434 0.34429 0.34472 Eigenvalues --- 0.34521 0.34634 0.34708 0.34823 0.35229 Eigenvalues --- 0.35384 0.35394 0.35454 0.35484 0.35529 Eigenvalues --- 0.35606 0.35645 0.35892 0.36037 0.36289 Eigenvalues --- 0.38565 0.40743 0.41320 0.41771 0.42153 Eigenvalues --- 0.42873 0.43387 0.44755 0.45363 0.45437 Eigenvalues --- 0.46342 0.47063 0.47259 0.47544 0.47616 Eigenvalues --- 0.47726 0.48573 0.49844 0.51505 0.52126 Eigenvalues --- 0.53507 0.54842 0.55715 0.56494 0.60914 Eigenvalues --- 0.62173 0.65035 1.25318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.78623036D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50169 0.49831 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 -0.00000 0.00000 0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 -0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 -0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 -0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 -0.00000 0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 -0.00000 -0.00000 -0.00000 1.85446 A18 1.92019 0.00000 -0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 0.00000 -0.00000 0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 0.00000 0.00000 0.00000 0.00000 1.90527 A27 2.14809 -0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 -0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 -0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 -0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 0.00000 -0.00000 0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 -0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72555 -0.00000 -0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 -0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00001 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11946 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00001 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00001 -2.06822 D15 -0.01047 0.00000 0.00000 0.00000 0.00001 -0.01046 D16 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03299 0.00000 -0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00000 0.00001 -0.92453 D31 1.24659 0.00000 0.00000 0.00000 0.00001 1.24660 D32 -2.98885 0.00000 0.00000 0.00000 0.00001 -2.98884 D33 -2.99464 0.00000 0.00000 0.00000 0.00001 -2.99463 D34 -0.82351 0.00000 0.00000 0.00000 0.00001 -0.82350 D35 1.22423 0.00000 0.00000 0.00000 0.00001 1.22424 D36 1.17166 0.00000 0.00000 0.00000 0.00001 1.17167 D37 -2.94039 0.00000 0.00000 0.00000 0.00001 -2.94038 D38 -0.89265 0.00000 0.00000 0.00000 0.00001 -0.89264 D39 1.15748 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01310 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92718 0.00000 0.00001 0.00001 0.00002 1.92719 D64 -1.24576 0.00000 0.00001 0.00001 0.00002 -1.24574 D65 -2.17267 -0.00000 0.00001 0.00001 0.00002 -2.17265 D66 0.93758 0.00000 0.00001 0.00001 0.00002 0.93760 D67 -0.11053 0.00000 0.00001 0.00001 0.00002 -0.11051 D68 2.99973 0.00000 0.00001 0.00001 0.00002 2.99975 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12052 -0.00000 -0.00001 -0.00000 -0.00001 -3.12053 D90 0.02139 -0.00000 -0.00001 0.00000 -0.00001 0.02138 D91 0.01996 -0.00000 -0.00001 -0.00000 -0.00001 0.01994 D92 -3.12132 -0.00000 -0.00001 0.00000 -0.00001 -3.12133 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 0.00199 0.00000 -0.00000 0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D114 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 -0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 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 0.000024 0.000004 NO Predicted change in Energy=-8.896525D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751641 -1.713813 2.562419 2 9 0 -3.569244 -1.143952 1.731355 3 9 0 -7.010180 -1.112379 -1.438980 4 8 0 -0.873668 0.291257 -1.258027 5 7 0 -2.131452 2.040654 0.731684 6 7 0 1.550468 -1.017451 0.229470 7 7 0 -1.824185 2.743497 -0.380976 8 7 0 -3.485713 3.761330 0.752639 9 7 0 8.661925 0.927588 -1.670993 10 6 0 -1.561455 -0.209445 -0.138607 11 6 0 -0.886589 -1.561880 0.255930 12 6 0 -1.438690 0.801547 1.026227 13 6 0 -3.038262 -0.457416 -0.476342 14 6 0 -0.805198 -2.513052 -0.941187 15 6 0 0.478580 -1.382908 0.865901 16 6 0 -3.968997 -0.908056 0.461436 17 6 0 -3.519371 -0.241672 -1.770110 18 6 0 2.652341 -0.968167 1.054877 19 6 0 -5.304114 -1.135597 0.170121 20 6 0 -4.850938 -0.455912 -2.113838 21 6 0 -3.122938 2.659237 1.391452 22 6 0 2.404348 -1.315437 2.360714 23 6 0 -5.722305 -0.899853 -1.131280 24 6 0 3.949161 -0.565487 0.491106 25 6 0 -2.666626 3.762962 -0.324951 26 6 0 5.113449 -0.519681 1.274031 27 6 0 4.034984 -0.215420 -0.865039 28 6 0 6.325584 -0.136965 0.724164 29 6 0 5.242166 0.168913 -1.426826 30 6 0 6.397466 0.210552 -0.633502 31 6 0 7.645509 0.605736 -1.205337 32 1 0 -1.526748 -2.011924 1.020653 33 1 0 -0.380784 1.026744 1.183405 34 1 0 -1.859950 0.400830 1.948000 35 1 0 -0.152252 -2.099673 -1.711251 36 1 0 -1.796764 -2.677398 -1.370577 37 1 0 -0.403628 -3.479066 -0.624244 38 1 0 -1.072803 1.246448 -1.314461 39 1 0 -2.815696 0.097128 -2.521987 40 1 0 -5.988984 -1.483999 0.933937 41 1 0 -5.210761 -0.284932 -3.122148 42 1 0 -3.536263 2.282166 2.316575 43 1 0 3.087456 -1.360552 3.196784 44 1 0 -2.681021 4.529531 -1.087705 45 1 0 5.079864 -0.785933 2.325181 46 1 0 3.137076 -0.249160 -1.471462 47 1 0 7.218660 -0.105723 1.339038 48 1 0 5.296496 0.437596 -2.476489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753216 4.678896 0.000000 4 O 4.610612 4.273448 6.297596 0.000000 5 N 5.075415 3.634323 6.201241 2.932807 0.000000 6 N 2.562361 5.336957 8.722238 3.130783 4.812563 7 N 5.930099 4.755989 6.548412 2.772396 1.351449 8 N 7.155954 5.002665 6.401415 4.786121 2.189792 9 N 9.352613 12.863466 15.806018 9.565720 11.113450 10 C 3.861228 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369705 2.392980 3.841130 12 C 3.672121 2.970089 6.386068 2.407791 1.449849 13 C 5.017566 2.372172 4.139056 2.420126 2.919244 14 C 3.916348 4.081283 6.380556 2.822982 5.029282 15 C 1.749924 4.146202 7.840102 3.023653 4.307094 16 C 5.229512 1.352089 3.591953 3.738444 3.484895 17 C 6.259357 3.616193 3.612967 2.746995 3.659823 18 C 2.537978 6.260723 9.980203 4.400956 5.660577 19 C 6.536787 2.333944 2.345295 4.868713 4.524346 20 C 7.405308 4.111162 2.355570 4.136345 4.661056 21 C 5.958783 3.844343 6.111227 4.205505 1.342007 22 C 1.711966 6.009101 10.154420 5.140247 5.872867 23 C 7.497861 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641940 11.141431 5.201265 6.619947 25 C 7.072236 5.396379 6.623932 4.017220 2.090271 26 C 4.702262 8.717111 12.437609 6.550917 7.703120 27 C 4.977247 8.088740 11.096378 4.950356 6.757539 28 C 6.077373 9.996803 13.545229 7.479417 8.732899 29 C 6.294724 9.451914 12.319166 6.119387 7.907770 30 C 6.767011 10.332596 13.496812 7.298352 8.829239 31 C 8.191564 11.724175 14.757905 8.525143 10.069758 32 H 2.767123 2.330293 6.076760 3.305078 4.107622 33 H 3.270279 3.895953 7.443228 2.597010 2.072897 34 H 3.416085 2.314081 6.347150 3.356093 2.059650 35 H 4.385221 4.943761 6.933979 2.538188 5.198795 36 H 4.784488 3.887818 5.443682 3.110898 5.176054 37 H 3.821725 4.585055 7.064810 3.852007 5.940642 38 H 5.207873 4.606868 6.389994 0.977358 2.436844 39 H 6.469666 4.494333 4.497723 2.325243 3.851215 40 H 6.938357 2.570340 2.609920 5.841463 5.229209 41 H 8.360995 5.195092 2.599159 4.755767 5.453670 42 H 5.866380 3.475895 6.139644 4.881690 2.131596 43 H 2.446067 6.819535 11.113693 6.185816 6.699397 44 H 8.005368 6.397222 7.120124 4.610693 3.131567 45 H 4.432917 8.676858 12.666674 7.031661 7.907711 46 H 4.909960 7.485548 10.183959 4.052613 6.152600 47 H 6.775319 10.844847 14.532399 8.508120 9.612513 48 H 7.118627 9.940251 12.447213 6.291024 8.248429 6 7 8 9 10 6 N 0.000000 7 N 5.089760 0.000000 8 N 6.962296 2.254271 0.000000 9 N 7.613656 10.720083 12.707053 0.000000 10 C 3.236112 2.974498 4.501571 10.399931 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588682 2.428991 3.609082 10.455301 1.547260 13 C 4.676351 3.424752 4.416834 11.842289 1.535094 14 C 3.025957 5.383631 7.030084 10.099358 2.553951 15 C 1.299056 4.887193 6.495509 8.873633 2.558866 16 C 5.525420 4.317837 4.703353 12.940519 2.577667 17 C 5.504854 3.703321 4.731746 12.237686 2.548779 18 C 1.377625 5.989776 7.754688 6.865810 4.444788 19 C 6.855856 5.240323 5.256026 14.237158 3.867889 20 C 6.839914 4.732892 5.278794 13.590720 3.844865 21 C 6.058792 2.198944 1.324499 12.298787 3.606750 22 C 2.315191 6.470881 7.940547 7.774517 4.816370 23 C 7.399912 5.388163 5.502557 14.509890 4.332982 24 C 2.454883 6.711291 8.606224 5.395748 5.557895 25 C 6.398719 1.323689 1.353553 11.755308 4.127486 26 C 3.746161 7.843351 9.620005 4.833160 6.829798 27 C 2.830905 6.581745 8.659809 4.833696 5.643392 28 C 4.880749 8.714191 10.557417 3.511202 7.934419 29 C 4.216564 7.593129 9.686661 3.511404 6.934834 30 C 5.074062 8.606691 10.592764 2.591969 7.985346 31 C 6.468612 9.742931 11.734375 1.163411 9.304334 32 H 3.329295 4.966595 6.102446 10.940510 2.143366 33 H 2.969589 2.734581 4.159820 9.483038 2.160987 34 H 4.073796 3.303558 3.919815 11.139320 2.194416 35 H 2.799438 5.293514 7.178723 9.319638 2.834082 36 H 4.064423 5.510551 6.986975 11.066633 2.768377 37 H 3.256818 6.387289 7.988641 10.134029 3.502403 38 H 3.793483 1.917583 4.052119 9.746472 1.934177 39 H 5.279790 3.545461 4.959685 11.539049 2.710647 40 H 7.586651 6.078344 5.814870 15.074832 4.730523 41 H 7.581830 5.306063 5.861911 14.000982 4.714302 42 H 6.412356 3.228129 2.153226 12.904704 4.016953 43 H 3.359316 7.332653 8.684127 7.746325 5.836288 44 H 7.099961 2.103223 2.150471 11.915395 4.961059 45 H 4.111233 8.212555 9.824438 5.633536 7.107018 46 H 2.449646 5.895699 8.055556 5.652301 4.884084 47 H 5.847289 9.635847 11.396559 3.494429 8.904191 48 H 4.844801 7.772545 9.929837 3.495001 7.274328 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070553 0.000000 15 C 1.505916 2.910923 3.876381 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814838 4.491104 17 C 3.574818 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457493 5.915105 4.280831 2.221027 19 C 4.438874 4.407600 2.451923 4.834525 5.829650 20 C 4.749214 4.804648 2.442783 4.687745 6.175916 21 C 4.910040 2.533988 3.634467 6.129086 5.439308 22 C 3.914219 4.586002 6.197346 4.757942 2.438770 23 C 5.074128 5.089101 2.797995 5.178464 6.532461 24 C 4.942932 5.584270 7.054907 5.333703 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174396 6.688616 8.337751 6.626545 4.732203 27 C 5.224118 5.879814 7.088050 5.358383 4.123978 28 C 7.366482 7.826621 9.445926 7.698521 5.979960 29 C 6.587029 7.145036 8.358302 6.633203 5.509673 30 C 7.549176 8.031770 9.460648 7.706559 6.310352 31 C 8.923596 9.356329 10.761259 9.011718 7.720726 32 H 1.094141 2.814854 2.634799 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150201 2.577933 34 H 2.768170 1.089816 2.828858 4.236816 3.133909 35 H 2.167550 4.191155 3.542748 1.090972 2.748347 36 H 2.172171 4.239804 2.696163 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718952 38 H 3.222967 2.410525 2.732879 3.787451 3.751571 39 H 3.767039 3.870681 2.131130 3.654322 4.951823 40 H 5.147834 5.092878 3.427757 5.607734 6.468712 41 H 5.633868 5.711214 3.427796 5.397231 7.034109 42 H 5.103305 2.873507 3.943818 6.408263 5.626383 43 H 4.947948 5.465527 7.199440 5.796880 3.498535 44 H 6.490811 4.462057 5.036965 7.289592 6.982592 45 H 6.362582 6.833661 8.594209 6.948816 4.863917 46 H 4.571323 5.317901 6.258469 4.576890 3.717022 47 H 8.305936 8.710379 10.422271 8.681990 6.876317 48 H 7.049436 7.600277 8.617994 6.949398 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648150 6.826300 0.000000 19 C 1.385344 2.783685 8.007247 0.000000 20 C 2.759401 1.391805 8.161027 2.425656 0.000000 21 C 3.782370 4.309049 6.828264 4.544221 4.997719 22 C 6.662787 7.301172 1.373794 8.015698 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925620 7.810052 1.470282 9.276375 9.178207 25 C 4.912532 4.341975 7.251132 5.585455 5.076438 26 C 9.126992 9.158038 2.511219 10.493979 10.524768 27 C 8.142665 7.608424 2.482822 9.441241 8.976466 28 C 10.326761 10.156549 3.780605 11.685636 11.535624 29 C 9.464191 8.777867 3.762844 10.745976 10.135736 30 C 10.483975 9.991999 4.273870 11.806138 11.364954 31 C 11.830742 11.211227 5.702409 13.138374 12.574326 32 H 2.737851 3.859105 4.307596 3.969867 4.826640 33 H 4.140044 4.492533 3.632635 5.471895 5.749118 34 H 2.893291 4.121993 4.799228 4.169379 5.116497 35 H 4.550611 3.846182 4.098477 5.568723 4.994165 36 H 3.347453 3.009943 5.347788 4.129455 3.849080 37 H 4.527764 4.636980 4.296860 5.489774 5.580047 38 H 4.022889 2.899623 4.939128 5.077609 4.220348 39 H 3.352806 1.084095 6.620290 3.867722 2.148174 40 H 2.152978 3.867071 8.657552 1.083442 3.411898 41 H 3.843479 2.165798 8.929878 3.401673 1.084156 42 H 3.715684 4.803232 7.103194 4.406094 5.371592 43 H 7.581584 8.340988 2.220599 8.923550 9.593706 44 H 5.798798 4.892125 7.953620 6.368392 5.533184 45 H 9.239607 9.540150 2.745860 10.611010 10.882768 46 H 7.393680 6.663147 2.671016 8.644897 8.016468 47 H 11.250670 11.179919 4.655730 12.619305 12.558670 48 H 9.812825 8.870168 4.630147 11.038677 10.193149 21 22 23 24 25 21 C 0.000000 22 C 6.876655 0.000000 23 C 5.078190 8.854898 0.000000 24 C 7.824580 2.538564 9.812297 0.000000 25 C 2.091044 7.662748 5.632866 7.947959 0.000000 26 C 8.829348 3.025449 11.106017 1.403795 9.023710 27 C 8.036868 3.778161 9.784887 1.403225 7.812221 28 C 9.876162 4.409443 12.213774 2.425971 9.857480 29 C 9.171661 4.960038 11.020401 2.426864 8.756730 30 C 10.036662 5.219097 12.180707 2.803779 9.740256 31 C 11.265861 6.624002 13.452537 4.232337 10.820503 32 H 4.950259 4.211220 4.844607 5.688425 6.038152 33 H 3.198081 3.824765 6.131997 4.665072 3.871317 34 H 2.646750 4.615208 5.107986 6.066472 4.137748 35 H 6.410847 4.871563 5.727253 4.901600 6.527969 36 H 6.153634 5.781593 4.315877 6.398569 6.582418 37 H 7.009739 4.634219 5.932769 5.355344 7.593267 38 H 3.677090 5.671045 5.124259 5.635894 3.138828 39 H 4.687622 7.285943 3.372894 7.435124 4.276391 40 H 5.058650 8.515405 2.162745 9.990319 6.336675 41 H 5.779249 9.440000 2.145544 9.850811 5.539167 42 H 1.081145 6.945181 5.176073 8.214197 3.150664 43 H 7.614914 1.080595 9.826305 2.948789 8.471273 44 H 3.136799 8.480343 6.223305 8.509474 1.081494 45 H 8.945781 2.727641 11.342263 2.165853 9.366095 46 H 7.472805 4.044677 8.889756 2.147374 7.148046 47 H 10.704970 5.068021 13.198548 3.408812 10.744974 48 H 9.528038 5.902219 11.180891 3.410001 8.893733 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520931 8.394569 33 H 5.708436 5.023754 6.822059 6.258334 7.064842 34 H 7.066107 6.560731 8.293971 7.866593 8.653628 35 H 6.255869 4.668986 7.193457 5.858935 7.028335 36 H 7.707188 6.350291 8.764375 7.592838 8.719458 37 H 6.542136 5.514584 7.633487 6.769555 7.737457 38 H 6.934640 5.331841 7.797817 6.407226 7.572431 39 H 8.812579 7.055138 9.703365 8.132261 9.405403 40 H 11.149422 10.262823 12.389797 11.595001 12.599703 41 H 11.223672 9.517519 12.161548 10.599235 11.882332 42 H 9.151763 8.583960 10.278326 9.774442 10.567569 43 H 2.916966 4.325222 4.253997 5.325393 5.300531 44 H 9.582593 8.226108 10.304269 9.050242 10.063737 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384791 3.251650 0.000000 34 H 10.016950 2.606220 1.778850 0.000000 35 H 8.269236 3.059450 4.266819 4.749617 0.000000 36 H 9.998140 2.496747 4.716831 4.526857 1.776020 37 H 9.044992 2.473780 4.854940 4.877592 1.774120 38 H 8.742505 4.034330 2.601249 3.460971 3.493048 39 H 10.555997 4.319697 4.530222 4.581098 3.546429 40 H 13.958614 4.494194 6.149632 4.650787 6.437664 41 H 13.028858 5.806656 6.602042 6.115930 5.556296 42 H 11.842564 4.914954 3.580112 2.546624 6.846562 43 H 6.634818 5.143026 4.667073 5.398033 5.927126 44 H 11.047498 6.969085 4.766397 5.189973 7.122487 45 H 4.580812 6.844864 5.865844 7.050651 6.737487 46 H 4.596481 5.573978 4.588201 6.089784 3.781742 47 H 2.676233 8.956401 7.684936 9.113100 8.222557 48 H 2.676185 8.049025 6.780370 8.413808 6.059057 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990469 4.822311 0.000000 39 H 3.172060 4.712607 2.411790 0.000000 40 H 4.930486 6.132245 6.056358 4.951074 0.000000 41 H 4.521866 6.288923 4.768181 2.498500 4.300606 42 H 6.420142 7.187044 4.508411 5.357731 4.702289 43 H 6.815459 5.592497 6.667499 8.347238 9.355078 44 H 7.266481 8.339001 3.662842 4.660632 7.154872 45 H 8.032701 6.783859 7.431882 9.306702 11.177756 46 H 5.499936 4.866894 4.470411 6.054669 9.518180 47 H 9.758760 8.563480 8.810095 10.753462 13.285541 48 H 7.825635 7.159781 6.524762 8.119461 11.945107 41 42 43 44 45 41 H 0.000000 42 H 6.242887 0.000000 43 H 10.485527 7.610375 0.000000 44 H 5.806685 4.167878 9.291138 0.000000 45 H 11.654242 9.146088 2.249348 10.006661 0.000000 46 H 8.509549 8.080240 4.798977 7.538793 4.298494 47 H 13.206998 11.060106 4.700283 11.197246 2.451451 48 H 10.551842 10.217315 6.348167 9.072674 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741424 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2524207386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000000 0.000000 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2148. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3528 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2148. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2257 2094. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000505 -0.000003150 -0.000002052 2 9 0.000000303 -0.000002327 -0.000000719 3 9 -0.000000167 0.000001433 -0.000000245 4 8 -0.000000231 0.000001503 0.000000629 5 7 -0.000000051 -0.000000972 0.000002926 6 7 0.000000049 -0.000000262 -0.000001385 7 7 -0.000000171 0.000000381 0.000003815 8 7 -0.000000121 -0.000001113 0.000005304 9 7 -0.000000295 0.000002395 -0.000000002 10 6 -0.000000036 0.000000097 0.000000076 11 6 0.000000126 -0.000000392 -0.000001698 12 6 0.000000131 -0.000001375 0.000001300 13 6 -0.000000031 0.000000413 0.000000064 14 6 -0.000000035 0.000001127 -0.000002830 15 6 0.000000151 -0.000001037 -0.000001705 16 6 0.000000144 -0.000000725 -0.000000545 17 6 -0.000000241 0.000002002 0.000000343 18 6 0.000000291 -0.000001230 -0.000001413 19 6 0.000000007 -0.000000478 -0.000000566 20 6 -0.000000264 0.000002369 0.000000247 21 6 0.000000129 -0.000001923 0.000003827 22 6 0.000000347 -0.000002776 -0.000001859 23 6 -0.000000113 0.000001079 -0.000000057 24 6 0.000000067 -0.000000451 -0.000001171 25 6 -0.000000147 0.000000238 0.000005030 26 6 0.000000178 -0.000001366 -0.000001264 27 6 -0.000000137 0.000001199 -0.000000668 28 6 0.000000114 -0.000000632 -0.000000981 29 6 -0.000000237 0.000001964 -0.000000470 30 6 -0.000000108 0.000001023 -0.000000524 31 6 -0.000000123 0.000001824 -0.000000290 32 1 0.000000238 -0.000001355 -0.000002131 33 1 0.000000122 -0.000001499 0.000001434 34 1 0.000000271 -0.000002497 0.000000874 35 1 -0.000000160 0.000002062 -0.000002444 36 1 -0.000000081 0.000001572 -0.000002914 37 1 0.000000072 0.000000713 -0.000004105 38 1 -0.000000238 0.000001522 0.000001808 39 1 -0.000000385 0.000002959 0.000000638 40 1 0.000000217 -0.000001439 -0.000000838 41 1 -0.000000442 0.000003582 0.000000524 42 1 0.000000233 -0.000003032 0.000003414 43 1 0.000000515 -0.000003804 -0.000002015 44 1 -0.000000368 0.000001222 0.000006063 45 1 0.000000358 -0.000002662 -0.000001589 46 1 -0.000000208 0.000001927 -0.000000656 47 1 0.000000200 -0.000001355 -0.000001065 48 1 -0.000000378 0.000003248 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006063 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000023 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 111 DE= -1.32D-11 DEPred=-8.90D-12 R= 1.48D+00 Trust test= 1.48D+00 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00043 0.00197 0.00318 0.00349 0.00504 Eigenvalues --- 0.00539 0.00999 0.01243 0.01373 0.01486 Eigenvalues --- 0.01751 0.01812 0.01859 0.01955 0.02061 Eigenvalues --- 0.02108 0.02130 0.02151 0.02164 0.02168 Eigenvalues --- 0.02181 0.02192 0.02197 0.02227 0.02236 Eigenvalues --- 0.02247 0.02261 0.02268 0.02295 0.02325 Eigenvalues --- 0.02448 0.02505 0.02953 0.03777 0.04203 Eigenvalues --- 0.04778 0.04911 0.05133 0.05546 0.05600 Eigenvalues --- 0.05665 0.05830 0.06065 0.06331 0.06756 Eigenvalues --- 0.06855 0.07975 0.09023 0.09278 0.12410 Eigenvalues --- 0.13376 0.14615 0.14810 0.15852 0.15928 Eigenvalues --- 0.15971 0.15998 0.16007 0.16008 0.16012 Eigenvalues --- 0.16063 0.16130 0.16289 0.16375 0.17222 Eigenvalues --- 0.17841 0.18351 0.19509 0.20618 0.21715 Eigenvalues --- 0.22403 0.22501 0.22964 0.23481 0.23889 Eigenvalues --- 0.23978 0.24236 0.24596 0.24806 0.24974 Eigenvalues --- 0.25106 0.25820 0.26054 0.26249 0.27192 Eigenvalues --- 0.27676 0.28876 0.29389 0.30512 0.31727 Eigenvalues --- 0.32234 0.33169 0.33396 0.34428 0.34471 Eigenvalues --- 0.34520 0.34632 0.34716 0.34823 0.35230 Eigenvalues --- 0.35385 0.35394 0.35452 0.35485 0.35528 Eigenvalues --- 0.35607 0.35644 0.35896 0.36037 0.36287 Eigenvalues --- 0.38492 0.40743 0.41329 0.41780 0.42149 Eigenvalues --- 0.42873 0.43369 0.44733 0.45308 0.45429 Eigenvalues --- 0.46342 0.47059 0.47256 0.47543 0.47613 Eigenvalues --- 0.47725 0.48567 0.49821 0.51493 0.52076 Eigenvalues --- 0.53403 0.54803 0.55663 0.56472 0.60912 Eigenvalues --- 0.62146 0.65000 1.25330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.24799141D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.33896415D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92019 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80482 -0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72555 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00001 -0.00001 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00001 -0.00001 1.10596 D12 -3.11945 -0.00000 0.00000 -0.00001 -0.00001 -3.11946 D13 2.12778 -0.00000 0.00000 -0.00001 -0.00001 2.12777 D14 -2.06822 -0.00000 0.00000 -0.00001 -0.00001 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00001 -0.00001 -0.01047 D16 -0.00372 0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13712 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24659 D32 -2.98884 -0.00000 0.00000 -0.00001 -0.00001 -2.98886 D33 -2.99463 -0.00000 0.00000 -0.00001 -0.00001 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82351 D35 1.22424 -0.00000 0.00000 -0.00001 -0.00001 1.22423 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00001 1.17166 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89264 -0.00000 0.00000 -0.00001 -0.00001 -0.89265 D39 1.15748 -0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01310 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00001 -0.00001 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00001 -0.00001 -3.06325 D57 -1.07252 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00001 -0.00001 1.06209 D62 -1.02573 -0.00000 0.00000 -0.00001 -0.00001 -1.02574 D63 1.92719 -0.00000 0.00000 -0.00003 -0.00003 1.92716 D64 -1.24574 -0.00000 0.00000 -0.00003 -0.00003 -1.24577 D65 -2.17265 -0.00000 0.00000 -0.00003 -0.00003 -2.17268 D66 0.93760 -0.00000 0.00000 -0.00003 -0.00003 0.93757 D67 -0.11051 -0.00000 0.00000 -0.00003 -0.00003 -0.11054 D68 2.99975 -0.00000 0.00000 -0.00003 -0.00003 2.99972 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00001 0.00001 -3.14053 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12053 0.00000 0.00000 -0.00001 -0.00001 -3.12055 D90 0.02138 0.00000 0.00000 -0.00002 -0.00002 0.02136 D91 0.01994 0.00000 0.00000 -0.00002 -0.00002 0.01992 D92 -3.12133 -0.00000 0.00000 -0.00002 -0.00002 -3.12135 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13989 D112 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 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 0.000045 0.000004 NO Predicted change in Energy=-7.788199D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751644 -1.713749 2.562431 2 9 0 -3.569254 -1.143982 1.731339 3 9 0 -7.010162 -1.112405 -1.439027 4 8 0 -0.873667 0.291294 -1.258001 5 7 0 -2.131489 2.040655 0.731716 6 7 0 1.550477 -1.017440 0.229469 7 7 0 -1.824214 2.743517 -0.380930 8 7 0 -3.485775 3.761311 0.752671 9 7 0 8.661957 0.927486 -1.671031 10 6 0 -1.561459 -0.209428 -0.138593 11 6 0 -0.886581 -1.561861 0.255935 12 6 0 -1.438716 0.801553 1.026252 13 6 0 -3.038260 -0.457410 -0.476344 14 6 0 -0.805183 -2.513024 -0.941188 15 6 0 0.478587 -1.382880 0.865905 16 6 0 -3.968997 -0.908073 0.461419 17 6 0 -3.519360 -0.241653 -1.770113 18 6 0 2.652349 -0.968140 1.054876 19 6 0 -5.304109 -1.135626 0.170089 20 6 0 -4.850922 -0.455903 -2.113856 21 6 0 -3.122994 2.659215 1.391475 22 6 0 2.404351 -1.315380 2.360722 23 6 0 -5.722292 -0.899869 -1.131312 24 6 0 3.949172 -0.565483 0.491098 25 6 0 -2.666671 3.762968 -0.324905 26 6 0 5.113455 -0.519647 1.274030 27 6 0 4.035005 -0.215471 -0.865060 28 6 0 6.325595 -0.136957 0.724155 29 6 0 5.242193 0.168835 -1.426855 30 6 0 6.397488 0.210503 -0.633524 31 6 0 7.645536 0.605658 -1.205368 32 1 0 -1.526736 -2.011915 1.020655 33 1 0 -0.380814 1.026761 1.183443 34 1 0 -1.859980 0.400822 1.948017 35 1 0 -0.152245 -2.099632 -1.711252 36 1 0 -1.796749 -2.677380 -1.370576 37 1 0 -0.403600 -3.479035 -0.624252 38 1 0 -1.072808 1.246484 -1.314425 39 1 0 -2.815683 0.097166 -2.521979 40 1 0 -5.988982 -1.484047 0.933895 41 1 0 -5.210738 -0.284913 -3.122166 42 1 0 -3.536329 2.282125 2.316587 43 1 0 3.087458 -1.360479 3.196794 44 1 0 -2.681064 4.529548 -1.087649 45 1 0 5.079861 -0.785855 2.325191 46 1 0 3.137102 -0.249233 -1.471488 47 1 0 7.218666 -0.105692 1.339035 48 1 0 5.296530 0.437474 -2.476528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753223 4.678896 0.000000 4 O 4.610589 4.273448 6.297596 0.000000 5 N 5.075384 3.634326 6.201239 2.932806 0.000000 6 N 2.562361 5.336972 8.722238 3.130786 4.812595 7 N 5.930062 4.755996 6.548417 2.772398 1.351449 8 N 7.155923 5.002666 6.401403 4.786118 2.189792 9 N 9.352613 12.863499 15.806021 9.565743 11.113542 10 C 3.861212 2.898496 5.674052 1.406006 2.478960 11 C 2.833157 3.090011 6.369706 2.392979 3.841130 12 C 3.672092 2.970092 6.386067 2.407790 1.449849 13 C 5.017561 2.372172 4.139056 2.420126 2.919242 14 C 3.916363 4.081269 6.380544 2.822988 5.029282 15 C 1.749924 4.146210 7.840104 3.023644 4.307098 16 C 5.229514 1.352089 3.591953 3.738443 3.484895 17 C 6.259351 3.616193 3.612967 2.746995 3.659817 18 C 2.537978 6.260740 9.980205 4.400950 5.660600 19 C 6.536794 2.333944 2.345295 4.868713 4.524346 20 C 7.405308 4.111162 2.355570 4.136345 4.661050 21 C 5.958756 3.844342 6.111214 4.205502 1.342007 22 C 1.711965 6.009114 10.154425 5.140229 5.872859 23 C 7.497865 3.590255 1.341071 4.994405 5.001141 24 C 3.979085 7.641962 11.141432 5.201268 6.619992 25 C 7.072201 5.396384 6.623930 4.017220 2.090271 26 C 4.702261 8.717130 12.437610 6.550911 7.703147 27 C 4.977248 8.088768 11.096380 4.950381 6.757622 28 C 6.077373 9.996826 13.545230 7.479419 8.732944 29 C 6.294724 9.451945 12.319169 6.119416 7.907865 30 C 6.767011 10.332625 13.496814 7.298369 8.829314 31 C 8.191564 11.724206 14.757908 8.525164 10.069843 32 H 2.767127 2.330291 6.076769 3.305078 4.107619 33 H 3.270239 3.895955 7.443228 2.597010 2.072897 34 H 3.416064 2.314085 6.347149 3.356093 2.059650 35 H 4.385236 4.943748 6.933956 2.538192 5.198796 36 H 4.784499 3.887795 5.443667 3.110913 5.176053 37 H 3.821750 4.585046 7.064804 3.852010 5.940642 38 H 5.207842 4.606870 6.389997 0.977358 2.436843 39 H 6.469657 4.494334 4.497723 2.325243 3.851208 40 H 6.938366 2.570339 2.609921 5.841463 5.229211 41 H 8.360994 5.195092 2.599159 4.755766 5.453663 42 H 5.866358 3.475890 6.139625 4.881686 2.131596 43 H 2.446067 6.819548 11.113699 6.185794 6.699382 44 H 8.005331 6.397227 7.120126 4.610694 3.131567 45 H 4.432915 8.676872 12.666674 7.031643 7.907711 46 H 4.909961 7.485578 10.183963 4.052655 6.152703 47 H 6.775317 10.844868 14.532400 8.508116 9.612546 48 H 7.118628 9.940285 12.447217 6.291066 8.248545 6 7 8 9 10 6 N 0.000000 7 N 5.089786 0.000000 8 N 6.962330 2.254271 0.000000 9 N 7.613658 10.720173 12.707174 0.000000 10 C 3.236124 2.974500 4.501568 10.399960 0.000000 11 C 2.497268 4.452082 5.944637 10.054085 1.562109 12 C 3.588714 2.428991 3.609082 10.455371 1.547260 13 C 4.676357 3.424755 4.416827 11.842309 1.535094 14 C 3.025944 5.383636 7.030079 10.099332 2.553951 15 C 1.299056 4.887192 6.495513 8.873634 2.558865 16 C 5.525428 4.317842 4.703348 12.940542 2.577666 17 C 5.504854 3.703321 4.731733 12.237695 2.548778 18 C 1.377625 5.989788 7.754715 6.865811 4.444793 19 C 6.855862 5.240329 5.256020 14.237175 3.867889 20 C 6.839912 4.732893 5.278778 13.590723 3.844864 21 C 6.058827 2.198944 1.324499 12.298898 3.606746 22 C 2.315191 6.470862 7.940541 7.774516 4.816363 23 C 7.399913 5.388167 5.502545 14.509898 4.332982 24 C 2.454884 6.711327 8.606277 5.395748 5.557908 25 C 6.398747 1.323689 1.353553 11.755417 4.127486 26 C 3.746161 7.843366 9.620040 4.833161 6.829804 27 C 2.830906 6.581827 8.659907 4.833696 5.643421 28 C 4.880749 8.714226 10.557475 3.511203 7.934431 29 C 4.216565 7.593225 9.686776 3.511404 6.934867 30 C 5.074063 8.606762 10.592859 2.591969 7.985370 31 C 6.468613 9.743014 11.734485 1.163411 9.304361 32 H 3.329293 4.966595 6.102441 10.940507 2.143367 33 H 2.969631 2.734578 4.159821 9.483120 2.160987 34 H 4.073830 3.303558 3.919815 11.139391 2.194416 35 H 2.799428 5.293519 7.178719 9.319615 2.834081 36 H 4.064414 5.510560 6.986968 11.066610 2.768380 37 H 3.256794 6.387293 7.988638 10.133977 3.502404 38 H 3.793492 1.917585 4.052117 9.746516 1.934177 39 H 5.279788 3.545458 4.959669 11.539053 2.710647 40 H 7.586658 6.078351 5.814866 15.074851 4.730523 41 H 7.581825 5.306063 5.861893 14.000977 4.714302 42 H 6.412393 3.228129 2.153226 12.904817 4.016946 43 H 3.359316 7.332626 8.684115 7.746324 5.836279 44 H 7.099986 2.103223 2.150471 11.915507 4.961060 45 H 4.111233 8.212540 9.824442 5.633537 7.107013 46 H 2.449648 5.895807 8.055672 5.652301 4.884124 47 H 5.847289 9.635869 11.396604 3.494430 8.904198 48 H 4.844802 7.772668 9.929980 3.495001 7.274368 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527007 2.530084 0.000000 14 C 1.531156 3.906226 3.070547 0.000000 15 C 1.505915 2.910928 3.876382 2.488147 0.000000 16 C 3.157681 3.105509 1.395983 3.814826 4.491108 17 C 3.574820 3.638271 1.397085 3.634969 4.922862 18 C 3.676253 4.457515 5.915109 4.280825 2.221027 19 C 4.438874 4.407601 2.451923 4.834511 5.829654 20 C 4.749216 4.804646 2.442783 4.687740 6.175915 21 C 4.910038 2.533987 3.634458 6.129080 5.439314 22 C 3.914219 4.585997 6.197344 4.757947 2.438770 23 C 5.074129 5.089100 2.797996 5.178453 6.532463 24 C 4.942932 5.584309 7.054915 5.333690 3.585189 25 C 5.644457 3.479006 4.239411 6.575182 6.147392 26 C 6.174396 6.688640 8.337754 6.626539 4.732203 27 C 5.224118 5.879883 7.088069 5.358355 4.123978 28 C 7.366482 7.826658 9.445933 7.698509 5.979960 29 C 6.587030 7.145110 8.358322 6.633173 5.509674 30 C 7.549177 8.031829 9.460663 7.706537 6.310352 31 C 8.923596 9.356396 10.761277 9.011694 7.720727 32 H 1.094141 2.814849 2.634805 2.149553 2.107356 33 H 2.795896 1.092971 3.466941 4.150207 2.577939 34 H 2.768171 1.089816 2.828858 4.236815 3.133919 35 H 2.167550 4.191159 3.542735 1.090972 2.748349 36 H 2.172170 4.239804 2.696157 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718950 38 H 3.222966 2.410524 2.732881 3.787457 3.751563 39 H 3.767043 3.870678 2.131131 3.654327 4.951819 40 H 5.147832 5.092879 3.427757 5.607718 6.468717 41 H 5.633870 5.711211 3.427796 5.397227 7.034107 42 H 5.103300 2.873506 3.943804 6.408253 5.626392 43 H 4.947948 5.465517 7.199437 5.796887 3.498536 44 H 6.490812 4.462057 5.036967 7.289595 6.982590 45 H 6.362581 6.833663 8.594205 6.948819 4.863916 46 H 4.571324 5.317985 6.258494 4.576852 3.717024 47 H 8.305936 8.710407 10.422276 8.681982 6.876317 48 H 7.049437 7.600366 8.618021 6.949360 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648160 6.826297 0.000000 19 C 1.385344 2.783685 8.007255 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782363 4.309035 6.828294 4.544213 4.997704 22 C 6.662794 7.301166 1.373794 8.015706 8.567352 23 C 2.368734 2.386258 8.655558 1.387120 1.386285 24 C 7.925633 7.810052 1.470282 9.276385 9.178205 25 C 4.912534 4.341969 7.251149 5.585457 5.076433 26 C 9.127002 9.158034 2.511219 10.493987 10.524764 27 C 8.142684 7.608432 2.482822 9.441254 8.976469 28 C 10.326775 10.156548 3.780605 11.685647 11.535621 29 C 9.464213 8.777877 3.762844 10.745992 10.135740 30 C 10.483994 9.992004 4.273870 11.806152 11.364955 31 C 11.830763 11.211234 5.702409 13.138390 12.574328 32 H 2.737855 3.859114 4.307596 3.969873 4.826649 33 H 4.140044 4.492531 3.632662 5.471896 5.749116 34 H 2.893292 4.121991 4.799257 4.169380 5.116495 35 H 4.550595 3.846169 4.098474 5.568704 4.994147 36 H 3.347434 3.009947 5.347783 4.129434 3.849078 37 H 4.527757 4.636982 4.296846 5.489766 5.580047 38 H 4.022891 2.899624 4.939124 5.077612 4.220350 39 H 3.352806 1.084095 6.620283 3.867723 2.148173 40 H 2.152978 3.867071 8.657563 1.083442 3.411898 41 H 3.843479 2.165798 8.929872 3.401672 1.084156 42 H 3.715672 4.803214 7.103230 4.406078 5.371571 43 H 7.581590 8.340981 2.220599 8.923559 9.593702 44 H 5.798802 4.892122 7.953633 6.368396 5.533182 45 H 9.239612 9.540140 2.745859 10.611015 10.882760 46 H 7.393703 6.663161 2.671017 8.644913 8.016475 47 H 11.250682 11.179914 4.655730 12.619315 12.558665 48 H 9.812850 8.870183 4.630148 11.038695 10.193156 21 22 23 24 25 21 C 0.000000 22 C 6.876655 0.000000 23 C 5.078177 8.854901 0.000000 24 C 7.824634 2.538564 9.812301 0.000000 25 C 2.091044 7.662733 5.632865 7.948002 0.000000 26 C 8.829386 3.025448 11.106019 1.403794 9.023733 27 C 8.036960 3.778161 9.784894 1.403225 7.812312 28 C 9.876220 4.409442 12.213777 2.425971 9.857524 29 C 9.171768 4.960038 11.020408 2.426864 8.756838 30 C 10.036752 5.219096 12.180713 2.803780 9.740340 31 C 11.265964 6.624002 13.452544 4.232338 10.820603 32 H 4.950253 4.211221 4.844615 5.688423 6.038150 33 H 3.198083 3.824755 6.131997 4.665122 3.871316 34 H 2.646750 4.615213 5.107986 6.066515 4.137748 35 H 6.410842 4.871571 5.727232 4.901590 6.527969 36 H 6.153625 5.781597 4.315864 6.398558 6.582422 37 H 7.009734 4.634227 5.932764 5.355316 7.593267 38 H 3.677087 5.671022 5.124262 5.635905 3.138828 39 H 4.687607 7.285932 3.372894 7.435120 4.276382 40 H 5.058644 8.515416 2.162745 9.990332 6.336679 41 H 5.779232 9.439995 2.145544 9.850805 5.539159 42 H 1.081145 6.945190 5.176053 8.214256 3.150664 43 H 7.614908 1.080595 9.826309 2.948789 8.471250 44 H 3.136799 8.480323 6.223306 8.509513 1.081494 45 H 8.945790 2.727639 11.342262 2.165852 9.366086 46 H 7.472914 4.044678 8.889764 2.147375 7.148160 47 H 10.705018 5.068019 13.198550 3.408812 10.745005 48 H 9.528167 5.902219 11.180900 3.410001 8.893872 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718333 2.452913 2.452739 1.428558 32 H 6.810521 6.141343 8.078519 7.520929 8.394568 33 H 5.708465 5.023839 6.822103 6.258426 7.064914 34 H 7.066139 6.560798 8.294014 7.866666 8.653690 35 H 6.255867 4.668958 7.193449 5.858907 7.028316 36 H 7.707183 6.350268 8.764366 7.592813 8.719440 37 H 6.542121 5.514531 7.633462 6.769498 7.737413 38 H 6.934636 5.331885 7.797825 6.407278 7.572463 39 H 8.812569 7.055144 9.703358 8.132269 9.405404 40 H 11.149434 10.262838 12.389812 11.595018 12.599719 41 H 11.223663 9.517517 12.161540 10.599233 11.882326 42 H 9.151809 8.584053 10.278391 9.774548 10.567662 43 H 2.916965 4.325222 4.253995 5.325393 5.300530 44 H 9.582611 8.226198 10.304310 9.050352 10.063820 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872975 2.146667 3.397595 47 H 2.146508 3.873729 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794766 0.000000 33 H 8.384870 3.251644 0.000000 34 H 10.017017 2.606214 1.778850 0.000000 35 H 8.269215 3.059450 4.266830 4.749619 0.000000 36 H 9.998119 2.496745 4.716836 4.526851 1.776020 37 H 9.044944 2.473782 4.854944 4.877592 1.774119 38 H 8.742544 4.034329 2.601246 3.460970 3.493051 39 H 10.556000 4.319707 4.530219 4.581096 3.546421 40 H 13.958632 4.494198 6.149633 4.650788 6.437643 41 H 13.028854 5.806666 6.602039 6.115928 5.556279 42 H 11.842669 4.914944 3.580116 2.546623 6.846555 43 H 6.634817 5.143027 4.667055 5.398033 5.927136 44 H 11.047599 6.969085 4.766395 5.189974 7.122488 45 H 4.580813 6.844864 5.865845 7.050663 6.737494 46 H 4.596481 5.573976 4.588306 6.089861 3.781702 47 H 2.676233 8.956400 7.684969 9.113135 8.222553 48 H 2.676185 8.049022 6.780478 8.413892 6.059019 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990483 4.822314 0.000000 39 H 3.172075 4.712614 2.411790 0.000000 40 H 4.930461 6.132234 6.056361 4.951074 0.000000 41 H 4.521868 6.288924 4.768183 2.498499 4.300607 42 H 6.420124 7.187036 4.508407 5.357714 4.702275 43 H 6.815465 5.592509 6.667471 8.347225 9.355091 44 H 7.266489 8.339003 3.662843 4.660626 7.154878 45 H 8.032703 6.783862 7.431860 9.306686 11.177766 46 H 5.499906 4.866826 4.470479 6.054682 9.518195 47 H 9.758754 8.563462 8.810095 10.753453 13.285555 48 H 7.825603 7.159710 6.524833 8.119475 11.945125 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485521 7.610379 0.000000 44 H 5.806680 4.167879 9.291109 0.000000 45 H 11.654230 9.146108 2.249345 10.006645 0.000000 46 H 8.509550 8.080345 4.798977 7.538908 4.298494 47 H 13.206988 11.060163 4.700281 11.197272 2.451451 48 H 10.551842 10.217440 6.348167 9.072820 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478871 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741431 0.0622860 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2514689206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 603. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1636 1437. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 603. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 3374 2809. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000227 -0.000003139 -0.000002174 2 9 0.000000276 -0.000002268 -0.000000940 3 9 -0.000000148 0.000001426 -0.000000199 4 8 -0.000000095 0.000001403 0.000000530 5 7 0.000000194 -0.000001268 0.000003052 6 7 0.000000132 -0.000000240 -0.000001200 7 7 -0.000000106 0.000000414 0.000003471 8 7 0.000000211 -0.000001168 0.000005001 9 7 -0.000000301 0.000002430 0.000000000 10 6 0.000000074 0.000000025 0.000000068 11 6 0.000000097 -0.000000361 -0.000001587 12 6 0.000000121 -0.000001340 0.000001337 13 6 -0.000000077 0.000000484 -0.000000174 14 6 -0.000000003 0.000001025 -0.000002909 15 6 0.000000397 -0.000001083 -0.000001603 16 6 0.000000039 -0.000000895 0.000000030 17 6 -0.000000318 0.000001983 0.000000221 18 6 -0.000000096 -0.000001143 -0.000001749 19 6 0.000000206 -0.000000456 -0.000000381 20 6 -0.000000336 0.000002332 0.000000305 21 6 -0.000000158 -0.000001560 0.000003812 22 6 0.000000561 -0.000002874 -0.000001815 23 6 -0.000000139 0.000001198 -0.000000438 24 6 0.000000149 -0.000000460 -0.000001085 25 6 -0.000000548 0.000000355 0.000005505 26 6 0.000000243 -0.000001380 -0.000001239 27 6 -0.000000098 0.000001262 -0.000000896 28 6 0.000000084 -0.000000683 -0.000000841 29 6 -0.000000283 0.000001945 -0.000000404 30 6 -0.000000143 0.000001058 -0.000000652 31 6 -0.000000170 0.000001793 -0.000000246 32 1 0.000000208 -0.000001322 -0.000002140 33 1 0.000000137 -0.000001481 0.000001426 34 1 0.000000228 -0.000002515 0.000000907 35 1 -0.000000152 0.000002091 -0.000002436 36 1 -0.000000092 0.000001592 -0.000002908 37 1 0.000000038 0.000000756 -0.000004089 38 1 -0.000000297 0.000001597 0.000001809 39 1 -0.000000342 0.000002930 0.000000665 40 1 0.000000160 -0.000001442 -0.000000825 41 1 -0.000000440 0.000003574 0.000000539 42 1 0.000000242 -0.000003055 0.000003495 43 1 0.000000573 -0.000003840 -0.000001946 44 1 -0.000000316 0.000001096 0.000006090 45 1 0.000000401 -0.000002657 -0.000001603 46 1 -0.000000184 0.000001935 -0.000000601 47 1 0.000000229 -0.000001357 -0.000001052 48 1 -0.000000387 0.000003283 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006090 RMS 0.000001646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000063 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 112 DE= 1.55D-11 DEPred=-7.79D-12 R=-1.99D+00 Trust test=-1.99D+00 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00053 0.00205 0.00318 0.00353 0.00494 Eigenvalues --- 0.00539 0.00999 0.01235 0.01370 0.01487 Eigenvalues --- 0.01751 0.01810 0.01852 0.01955 0.02061 Eigenvalues --- 0.02108 0.02130 0.02151 0.02164 0.02168 Eigenvalues --- 0.02181 0.02192 0.02197 0.02227 0.02236 Eigenvalues --- 0.02247 0.02261 0.02268 0.02295 0.02326 Eigenvalues --- 0.02449 0.02505 0.02953 0.03771 0.04134 Eigenvalues --- 0.04773 0.04907 0.05123 0.05540 0.05599 Eigenvalues --- 0.05666 0.05835 0.06067 0.06330 0.06754 Eigenvalues --- 0.06857 0.07966 0.09015 0.09277 0.12396 Eigenvalues --- 0.13391 0.14640 0.14841 0.15852 0.15929 Eigenvalues --- 0.15967 0.15999 0.16007 0.16008 0.16012 Eigenvalues --- 0.16062 0.16129 0.16290 0.16384 0.17219 Eigenvalues --- 0.17831 0.18391 0.19550 0.20623 0.21710 Eigenvalues --- 0.22398 0.22498 0.22959 0.23459 0.23885 Eigenvalues --- 0.23979 0.24235 0.24596 0.24801 0.24974 Eigenvalues --- 0.25107 0.25821 0.26054 0.26261 0.27204 Eigenvalues --- 0.27668 0.28884 0.29386 0.30496 0.31717 Eigenvalues --- 0.32214 0.33110 0.33352 0.34427 0.34469 Eigenvalues --- 0.34518 0.34633 0.34700 0.34822 0.35229 Eigenvalues --- 0.35388 0.35393 0.35449 0.35484 0.35528 Eigenvalues --- 0.35607 0.35644 0.35894 0.36035 0.36275 Eigenvalues --- 0.38397 0.40728 0.41337 0.41766 0.42156 Eigenvalues --- 0.42873 0.43329 0.44731 0.45255 0.45427 Eigenvalues --- 0.46342 0.47049 0.47229 0.47540 0.47610 Eigenvalues --- 0.47723 0.48571 0.49800 0.51476 0.51957 Eigenvalues --- 0.53289 0.54726 0.55610 0.56451 0.60901 Eigenvalues --- 0.62111 0.64957 1.25340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-6.51930289D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10749 0.89251 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 -0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 -0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 -0.00000 0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 -0.00000 0.00000 2.84577 R21 2.06763 0.00000 -0.00000 0.00000 -0.00000 2.06763 R22 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 -0.00000 0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 0.00000 -0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 -0.00000 0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 -0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64954 0.00000 -0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 0.00000 -0.00000 1.86957 A3 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 -0.00000 0.00000 2.27454 A6 1.95681 0.00000 -0.00000 0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 -0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90851 0.00000 -0.00000 0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 0.00000 -0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 0.00000 1.97257 A17 1.85446 0.00000 -0.00000 0.00000 -0.00000 1.85446 A18 1.92019 0.00000 -0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 0.00000 -0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 -0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 0.00000 -0.00000 1.89620 A25 1.94532 0.00000 -0.00000 0.00000 -0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 0.00000 1.90526 A27 2.14809 -0.00000 -0.00000 0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 -0.00000 0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 -0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 -0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 -0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 -0.00000 0.00000 1.99993 A46 2.07776 0.00000 -0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 -0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 -0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 -0.00000 0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 -0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 -0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 -0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 -0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 -0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 -0.00000 0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 -0.00000 0.00000 2.09843 A77 2.09337 0.00000 -0.00000 0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 -0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 0.00000 -0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 -0.00000 2.09624 A84 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 -0.00000 0.00000 -0.00000 -2.80481 D6 -0.72555 0.00000 -0.00000 0.00000 -0.00000 -0.72555 D7 1.39688 -0.00000 -0.00000 0.00000 -0.00000 1.39688 D8 3.11396 0.00000 0.00000 -0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00001 -0.00000 0.00000 -0.98121 D11 1.10596 0.00000 0.00001 -0.00000 0.00000 1.10597 D12 -3.11946 0.00000 0.00001 -0.00000 0.00000 -3.11946 D13 2.12777 0.00000 0.00001 -0.00001 0.00000 2.12778 D14 -2.06823 0.00000 0.00001 -0.00001 0.00000 -2.06823 D15 -0.01047 0.00000 0.00001 -0.00001 0.00000 -0.01047 D16 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 -0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 -0.00000 0.00000 -0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13712 0.00000 0.00000 -0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 0.00000 0.00000 -0.00000 0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00001 -0.00001 0.00000 -0.92454 D31 1.24659 0.00000 0.00001 -0.00001 0.00000 1.24659 D32 -2.98886 0.00000 0.00001 -0.00001 0.00000 -2.98885 D33 -2.99464 0.00000 0.00001 -0.00001 0.00000 -2.99464 D34 -0.82351 0.00000 0.00001 -0.00001 0.00000 -0.82351 D35 1.22423 0.00000 0.00001 -0.00001 0.00000 1.22423 D36 1.17166 0.00000 0.00001 -0.00001 0.00000 1.17166 D37 -2.94039 0.00000 0.00001 -0.00001 0.00000 -2.94039 D38 -0.89265 0.00000 0.00001 -0.00001 0.00000 -0.89265 D39 1.15748 -0.00000 -0.00000 0.00000 -0.00000 1.15748 D40 -0.92715 0.00000 -0.00000 0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 -0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 -0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 -0.00000 0.00000 1.12353 D51 -2.01310 0.00000 0.00000 -0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 -0.00000 0.00000 -0.98933 D53 2.15723 0.00000 0.00000 -0.00000 0.00000 2.15723 D54 1.12785 0.00000 0.00000 -0.00000 0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 0.00000 -0.97541 D56 -3.06325 0.00000 0.00000 -0.00000 0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 -0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 -0.00000 0.00000 -3.11782 D61 1.06209 0.00000 0.00000 -0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 -0.00000 0.00000 -1.02574 D63 1.92716 0.00000 0.00003 -0.00001 0.00001 1.92718 D64 -1.24577 0.00000 0.00003 -0.00002 0.00001 -1.24576 D65 -2.17268 0.00000 0.00003 -0.00001 0.00001 -2.17267 D66 0.93757 0.00000 0.00003 -0.00002 0.00001 0.93758 D67 -0.11054 0.00000 0.00003 -0.00001 0.00001 -0.11053 D68 2.99972 0.00000 0.00003 -0.00002 0.00001 2.99973 D69 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 -0.00000 0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 0.00000 0.00000 -0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 -0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 -0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 -0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14053 -0.00000 -0.00001 0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 0.00000 0.00000 -0.00185 D89 -3.12055 0.00000 0.00001 0.00002 0.00003 -3.12052 D90 0.02136 0.00000 0.00002 0.00002 0.00003 0.02139 D91 0.01992 0.00000 0.00002 0.00002 0.00003 0.01996 D92 -3.12135 0.00000 0.00002 0.00002 0.00003 -3.12132 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D102 0.00198 0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 -0.00000 0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 0.00000 0.00000 -3.14121 D111 3.13989 0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14104 0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 -0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.114393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713768 2.562432 2 9 0 -3.569251 -1.143967 1.731347 3 9 0 -7.010167 -1.112400 -1.439012 4 8 0 -0.873666 0.291278 -1.258009 5 7 0 -2.131476 2.040656 0.731699 6 7 0 1.550473 -1.017444 0.229473 7 7 0 -1.824202 2.743509 -0.380953 8 7 0 -3.485753 3.761320 0.752648 9 7 0 8.661942 0.927528 -1.671020 10 6 0 -1.561457 -0.209435 -0.138597 11 6 0 -0.886584 -1.561867 0.255938 12 6 0 -1.438707 0.801553 1.026242 13 6 0 -3.038260 -0.457413 -0.476343 14 6 0 -0.805188 -2.513037 -0.941180 15 6 0 0.478584 -1.382888 0.865908 16 6 0 -3.968997 -0.908066 0.461426 17 6 0 -3.519362 -0.241664 -1.770112 18 6 0 2.652346 -0.968149 1.054879 19 6 0 -5.304111 -1.135616 0.170101 20 6 0 -4.850926 -0.455911 -2.113851 21 6 0 -3.122975 2.659226 1.391459 22 6 0 2.404350 -1.315397 2.360723 23 6 0 -5.722295 -0.899867 -1.131301 24 6 0 3.949168 -0.565485 0.491103 25 6 0 -2.666653 3.762965 -0.324932 26 6 0 5.113460 -0.519687 1.274024 27 6 0 4.034990 -0.215425 -0.865044 28 6 0 6.325596 -0.136986 0.724150 29 6 0 5.242175 0.168893 -1.426837 30 6 0 6.397478 0.210523 -0.633517 31 6 0 7.645524 0.605690 -1.205359 32 1 0 -1.526740 -2.011915 1.020660 33 1 0 -0.380803 1.026758 1.183428 34 1 0 -1.859970 0.400830 1.948010 35 1 0 -0.152248 -2.099652 -1.711245 36 1 0 -1.796755 -2.677391 -1.370567 37 1 0 -0.403610 -3.479048 -0.624239 38 1 0 -1.072805 1.246468 -1.314440 39 1 0 -2.815685 0.097147 -2.521983 40 1 0 -5.988983 -1.484028 0.933911 41 1 0 -5.210743 -0.284927 -3.122161 42 1 0 -3.536308 2.282145 2.316575 43 1 0 3.087458 -1.360499 3.196794 44 1 0 -2.681046 4.529539 -1.087681 45 1 0 5.079875 -0.785936 2.325175 46 1 0 3.137080 -0.249158 -1.471464 47 1 0 7.218675 -0.105752 1.339022 48 1 0 5.296503 0.437570 -2.476502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753222 4.678896 0.000000 4 O 4.610598 4.273448 6.297596 0.000000 5 N 5.075397 3.634325 6.201240 2.932806 0.000000 6 N 2.562361 5.336967 8.722237 3.130784 4.812583 7 N 5.930077 4.755994 6.548417 2.772398 1.351449 8 N 7.155937 5.002666 6.401407 4.786119 2.189792 9 N 9.352613 12.863486 15.806015 9.565731 11.113504 10 C 3.861219 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392979 3.841130 12 C 3.672105 2.970091 6.386067 2.407791 1.449849 13 C 5.017564 2.372172 4.139056 2.420126 2.919242 14 C 3.916357 4.081273 6.380547 2.822986 5.029282 15 C 1.749924 4.146208 7.840103 3.023647 4.307097 16 C 5.229515 1.352089 3.591953 3.738443 3.484895 17 C 6.259354 3.616193 3.612967 2.746995 3.659819 18 C 2.537978 6.260735 9.980204 4.400951 5.660593 19 C 6.536793 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661052 21 C 5.958769 3.844342 6.111218 4.205503 1.342007 22 C 1.711966 6.009111 10.154424 5.140235 5.872864 23 C 7.497865 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641955 11.141431 5.201265 6.619976 25 C 7.072215 5.396383 6.623932 4.017219 2.090271 26 C 4.702262 8.717129 12.437612 6.550918 7.703153 27 C 4.977247 8.088753 11.096373 4.950361 6.757573 28 C 6.077373 9.996823 13.545231 7.479421 8.732940 29 C 6.294724 9.451929 12.319161 6.119394 7.907812 30 C 6.767011 10.332614 13.496810 7.298359 8.829284 31 C 8.191564 11.724194 14.757903 8.525152 10.069808 32 H 2.767126 2.330292 6.076766 3.305078 4.107620 33 H 3.270255 3.895955 7.443228 2.597010 2.072897 34 H 3.416074 2.314084 6.347149 3.356093 2.059650 35 H 4.385230 4.943752 6.933962 2.538191 5.198795 36 H 4.784494 3.887802 5.443671 3.110909 5.176054 37 H 3.821739 4.585049 7.064806 3.852009 5.940642 38 H 5.207854 4.606869 6.389996 0.977358 2.436843 39 H 6.469661 4.494334 4.497723 2.325243 3.851210 40 H 6.938365 2.570340 2.609920 5.841463 5.229211 41 H 8.360995 5.195092 2.599159 4.755766 5.453665 42 H 5.866369 3.475891 6.139630 4.881687 2.131596 43 H 2.446067 6.819545 11.113698 6.185801 6.699389 44 H 8.005346 6.397226 7.120126 4.610693 3.131567 45 H 4.432916 8.676877 12.666680 7.031660 7.907741 46 H 4.909960 7.485557 10.183951 4.052618 6.152630 47 H 6.775319 10.844868 14.532403 8.508124 9.612555 48 H 7.118628 9.940264 12.447206 6.291034 8.248473 6 7 8 9 10 6 N 0.000000 7 N 5.089776 0.000000 8 N 6.962317 2.254271 0.000000 9 N 7.613657 10.720134 12.707125 0.000000 10 C 3.236119 2.974500 4.501569 10.399946 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588703 2.428991 3.609082 10.455343 1.547260 13 C 4.676354 3.424755 4.416829 11.842299 1.535094 14 C 3.025949 5.383635 7.030080 10.099342 2.553951 15 C 1.299056 4.887192 6.495512 8.873633 2.558866 16 C 5.525425 4.317841 4.703350 12.940531 2.577666 17 C 5.504853 3.703322 4.731736 12.237687 2.548778 18 C 1.377625 5.989784 7.754707 6.865811 4.444792 19 C 6.855860 5.240328 5.256022 14.237166 3.867889 20 C 6.839912 4.732894 5.278783 13.590717 3.844864 21 C 6.058814 2.198944 1.324499 12.298854 3.606747 22 C 2.315191 6.470870 7.940546 7.774517 4.816366 23 C 7.399912 5.388167 5.502549 14.509891 4.332982 24 C 2.454883 6.711313 8.606258 5.395748 5.557902 25 C 6.398737 1.323689 1.353553 11.755370 4.127486 26 C 3.746161 7.843376 9.620047 4.833161 6.829807 27 C 2.830905 6.581775 8.659849 4.833696 5.643401 28 C 4.880749 8.714225 10.557470 3.511202 7.934431 29 C 4.216564 7.593168 9.686713 3.511404 6.934847 30 C 5.074062 8.606732 10.592821 2.591969 7.985359 31 C 6.468612 9.742978 11.734441 1.163411 9.304349 32 H 3.329294 4.966595 6.102442 10.940508 2.143366 33 H 2.969616 2.734579 4.159821 9.483088 2.160987 34 H 4.073819 3.303558 3.919815 11.139364 2.194416 35 H 2.799432 5.293517 7.178720 9.319623 2.834081 36 H 4.064418 5.510558 6.986970 11.066618 2.768379 37 H 3.256802 6.387291 7.988639 10.133996 3.502404 38 H 3.793488 1.917585 4.052117 9.746495 1.934177 39 H 5.279788 3.545460 4.959674 11.539046 2.710647 40 H 7.586655 6.078350 5.814868 15.074842 4.730523 41 H 7.581826 5.306064 5.861899 14.000973 4.714302 42 H 6.412380 3.228129 2.153226 12.904774 4.016948 43 H 3.359316 7.332636 8.684122 7.746325 5.836282 44 H 7.099976 2.103223 2.150471 11.915458 4.961059 45 H 4.111233 8.212575 9.824477 5.633537 7.107025 46 H 2.449647 5.895726 8.055589 5.652301 4.884093 47 H 5.847289 9.635882 11.396615 3.494430 8.904202 48 H 4.844802 7.772588 9.929891 3.495001 7.274341 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530084 0.000000 14 C 1.531156 3.906225 3.070549 0.000000 15 C 1.505915 2.910927 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814829 4.491107 17 C 3.574820 3.638272 1.397085 3.634969 4.922862 18 C 3.676253 4.457509 5.915107 4.280826 2.221027 19 C 4.438874 4.407601 2.451923 4.834515 5.829653 20 C 4.749215 4.804647 2.442783 4.687741 6.175915 21 C 4.910039 2.533987 3.634460 6.129081 5.439312 22 C 3.914219 4.586001 6.197345 4.757945 2.438770 23 C 5.074128 5.089101 2.797996 5.178456 6.532462 24 C 4.942932 5.584296 7.054912 5.333694 3.585189 25 C 5.644457 3.479006 4.239412 6.575182 6.147392 26 C 6.174396 6.688644 8.337757 6.626535 4.732203 27 C 5.224117 5.879844 7.088054 5.358371 4.123977 28 C 7.366482 7.826654 9.445933 7.698508 5.979959 29 C 6.587029 7.145071 8.358307 6.633190 5.509673 30 C 7.549176 8.031806 9.460655 7.706545 6.310352 31 C 8.923595 9.356369 10.761268 9.011702 7.720726 32 H 1.094141 2.814850 2.634803 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150206 2.577937 34 H 2.768171 1.089816 2.828858 4.236815 3.133916 35 H 2.167550 4.191158 3.542739 1.090972 2.748349 36 H 2.172171 4.239805 2.696159 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718950 38 H 3.222966 2.410524 2.732880 3.787455 3.751565 39 H 3.767042 3.870679 2.131131 3.654325 4.951820 40 H 5.147833 5.092879 3.427757 5.607722 6.468715 41 H 5.633869 5.711212 3.427796 5.397228 7.034107 42 H 5.103301 2.873507 3.943808 6.408256 5.626389 43 H 4.947948 5.465522 7.199439 5.796884 3.498536 44 H 6.490812 4.462057 5.036966 7.289594 6.982590 45 H 6.362581 6.833685 8.594215 6.948807 4.863916 46 H 4.571323 5.317927 6.258471 4.576880 3.717022 47 H 8.305935 8.710413 10.422280 8.681976 6.876317 48 H 7.049436 7.600313 8.617999 6.949384 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648157 6.826298 0.000000 19 C 1.385344 2.783685 8.007252 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782365 4.309039 6.828285 4.544215 4.997708 22 C 6.662793 7.301169 1.373794 8.015704 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925628 7.810050 1.470282 9.276381 9.178204 25 C 4.912534 4.341971 7.251143 5.585457 5.076435 26 C 9.127003 9.158038 2.511219 10.493988 10.524768 27 C 8.142671 7.608421 2.482822 9.441243 8.976461 28 C 10.326773 10.156550 3.780605 11.685646 11.535623 29 C 9.464199 8.777865 3.762844 10.745980 10.135731 30 C 10.483985 9.991998 4.273870 11.806145 11.364951 31 C 11.830753 11.211228 5.702409 13.138381 12.574323 32 H 2.737854 3.859111 4.307596 3.969871 4.826646 33 H 4.140044 4.492532 3.632654 5.471896 5.749117 34 H 2.893291 4.121991 4.799249 4.169380 5.116496 35 H 4.550599 3.846172 4.098475 5.568709 4.994151 36 H 3.347439 3.009946 5.347785 4.129440 3.849078 37 H 4.527759 4.636981 4.296850 5.489769 5.580047 38 H 4.022891 2.899624 4.939125 5.077611 4.220350 39 H 3.352806 1.084095 6.620284 3.867723 2.148173 40 H 2.152978 3.867071 8.657560 1.083442 3.411898 41 H 3.843479 2.165798 8.929873 3.401672 1.084156 42 H 3.715675 4.803218 7.103219 4.406083 5.371577 43 H 7.581589 8.340984 2.220599 8.923557 9.593704 44 H 5.798802 4.892123 7.953629 6.368396 5.533183 45 H 9.239619 9.540151 2.745860 10.611021 10.882769 46 H 7.393684 6.663142 2.671016 8.644897 8.016461 47 H 11.250684 11.179920 4.655730 12.619317 12.558670 48 H 9.812831 8.870165 4.630147 11.038679 10.193142 21 22 23 24 25 21 C 0.000000 22 C 6.876658 0.000000 23 C 5.078181 8.854900 0.000000 24 C 7.824615 2.538564 9.812298 0.000000 25 C 2.091044 7.662740 5.632866 7.947986 0.000000 26 C 8.829390 3.025449 11.106021 1.403794 9.023742 27 C 8.036908 3.778160 9.784885 1.403225 7.812255 28 C 9.876214 4.409443 12.213778 2.425971 9.857522 29 C 9.171711 4.960038 11.020399 2.426864 8.756775 30 C 10.036717 5.219097 12.180708 2.803780 9.740305 31 C 11.265924 6.624003 13.452537 4.232337 10.820561 32 H 4.950254 4.211221 4.844612 5.688424 6.038151 33 H 3.198083 3.824760 6.131997 4.665105 3.871317 34 H 2.646750 4.615214 5.107986 6.066501 4.137748 35 H 6.410843 4.871568 5.727237 4.901593 6.527969 36 H 6.153627 5.781595 4.315867 6.398561 6.582421 37 H 7.009736 4.634222 5.932765 5.355325 7.593267 38 H 3.677088 5.671030 5.124261 5.635899 3.138828 39 H 4.687611 7.285936 3.372894 7.435119 4.276385 40 H 5.058646 8.515414 2.162745 9.990327 6.336678 41 H 5.779237 9.439996 2.145544 9.850805 5.539162 42 H 1.081145 6.945191 5.176059 8.214237 3.150664 43 H 7.614913 1.080595 9.826308 2.948789 8.471259 44 H 3.136799 8.480331 6.223307 8.509498 1.081494 45 H 8.945821 2.727641 11.342269 2.165852 9.366123 46 H 7.472838 4.044677 8.889750 2.147374 7.148076 47 H 10.705026 5.068021 13.198553 3.408812 10.745019 48 H 9.528089 5.902218 11.180886 3.410001 8.893782 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141344 8.078519 7.520929 8.394568 33 H 5.708470 5.023792 6.822099 6.258379 7.064887 34 H 7.066140 6.560762 8.294009 7.866629 8.653667 35 H 6.255861 4.668976 7.193447 5.858923 7.028322 36 H 7.707179 6.350282 8.764364 7.592827 8.719446 37 H 6.542115 5.514562 7.633462 6.769528 7.737429 38 H 6.934646 5.331853 7.797828 6.407243 7.572447 39 H 8.812575 7.055133 9.703361 8.132256 9.405399 40 H 11.149433 10.262827 12.389809 11.595007 12.599712 41 H 11.223668 9.517510 12.161543 10.599225 11.882324 42 H 9.151811 8.584002 10.278383 9.774493 10.567628 43 H 2.916966 4.325221 4.253997 5.325393 5.300531 44 H 9.582622 8.226140 10.304309 9.050286 10.063784 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794766 0.000000 33 H 8.384839 3.251645 0.000000 34 H 10.016992 2.606215 1.778850 0.000000 35 H 8.269223 3.059450 4.266827 4.749618 0.000000 36 H 9.998127 2.496745 4.716835 4.526853 1.776020 37 H 9.044962 2.473781 4.854942 4.877592 1.774119 38 H 8.742525 4.034329 2.601247 3.460970 3.493050 39 H 10.555994 4.319704 4.530220 4.581097 3.546423 40 H 13.958623 4.494196 6.149632 4.650788 6.437649 41 H 13.028850 5.806663 6.602040 6.115928 5.556283 42 H 11.842629 4.914947 3.580115 2.546624 6.846557 43 H 6.634818 5.143027 4.667062 5.398035 5.927132 44 H 11.047555 6.969085 4.766396 5.189974 7.122487 45 H 4.580813 6.844863 5.865871 7.050682 6.737481 46 H 4.596481 5.573977 4.588237 6.089811 3.781733 47 H 2.676233 8.956400 7.684976 9.113138 8.222546 48 H 2.676185 8.049023 6.780416 8.413844 6.059043 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990479 4.822313 0.000000 39 H 3.172071 4.712612 2.411790 0.000000 40 H 4.930468 6.132237 6.056360 4.951074 0.000000 41 H 4.521867 6.288923 4.768182 2.498499 4.300607 42 H 6.420129 7.187038 4.508408 5.357719 4.702279 43 H 6.815463 5.592503 6.667480 8.347229 9.355088 44 H 7.266487 8.339002 3.662842 4.660628 7.154877 45 H 8.032692 6.783840 7.431885 9.306698 11.177771 46 H 5.499929 4.866874 4.470423 6.054662 9.518180 47 H 9.758748 8.563453 8.810107 10.753460 13.285555 48 H 7.825624 7.159753 6.524782 8.119455 11.945110 41 42 43 44 45 41 H 0.000000 42 H 6.242871 0.000000 43 H 10.485523 7.610381 0.000000 44 H 5.806683 4.167879 9.291120 0.000000 45 H 11.654239 9.146135 2.249348 10.006685 0.000000 46 H 8.509538 8.080274 4.798976 7.538821 4.298493 47 H 13.206994 11.060168 4.700283 11.197289 2.451451 48 H 10.551830 10.217367 6.348166 9.072724 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741427 0.0622862 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2519064249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1345 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 100. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2420 661. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000391 -0.000003090 -0.000002180 2 9 0.000000314 -0.000002310 -0.000000748 3 9 -0.000000139 0.000001428 -0.000000217 4 8 -0.000000147 0.000001430 0.000000560 5 7 -0.000000051 -0.000001039 0.000003121 6 7 0.000000185 -0.000000217 -0.000001388 7 7 -0.000000063 0.000000337 0.000003586 8 7 -0.000000010 -0.000001222 0.000005296 9 7 -0.000000296 0.000002406 -0.000000004 10 6 -0.000000010 0.000000031 0.000000124 11 6 0.000000025 -0.000000347 -0.000001683 12 6 0.000000127 -0.000001340 0.000001307 13 6 -0.000000077 0.000000445 -0.000000114 14 6 -0.000000018 0.000001045 -0.000002896 15 6 0.000000188 -0.000001139 -0.000001512 16 6 -0.000000031 -0.000000800 -0.000000424 17 6 -0.000000204 0.000001987 0.000000381 18 6 0.000000073 -0.000001177 -0.000001468 19 6 0.000000195 -0.000000460 -0.000000436 20 6 -0.000000367 0.000002333 0.000000284 21 6 0.000000031 -0.000001809 0.000003801 22 6 0.000000467 -0.000002871 -0.000001828 23 6 -0.000000128 0.000001142 -0.000000234 24 6 0.000000152 -0.000000445 -0.000001135 25 6 -0.000000305 0.000000337 0.000005202 26 6 0.000000214 -0.000001360 -0.000001261 27 6 -0.000000125 0.000001235 -0.000000828 28 6 0.000000068 -0.000000668 -0.000000831 29 6 -0.000000289 0.000001925 -0.000000443 30 6 -0.000000109 0.000001044 -0.000000611 31 6 -0.000000146 0.000001819 -0.000000269 32 1 0.000000258 -0.000001338 -0.000002136 33 1 0.000000125 -0.000001483 0.000001433 34 1 0.000000264 -0.000002493 0.000000874 35 1 -0.000000154 0.000002083 -0.000002438 36 1 -0.000000068 0.000001591 -0.000002902 37 1 0.000000049 0.000000742 -0.000004094 38 1 -0.000000262 0.000001592 0.000001792 39 1 -0.000000357 0.000002948 0.000000652 40 1 0.000000189 -0.000001442 -0.000000847 41 1 -0.000000451 0.000003587 0.000000508 42 1 0.000000256 -0.000002999 0.000003389 43 1 0.000000525 -0.000003820 -0.000002013 44 1 -0.000000342 0.000001180 0.000006055 45 1 0.000000394 -0.000002631 -0.000001592 46 1 -0.000000183 0.000001914 -0.000000629 47 1 0.000000216 -0.000001337 -0.000001056 48 1 -0.000000376 0.000003255 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006055 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000028 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 113 DE= -3.64D-12 DEPred=-2.11D-11 R= 1.72D-01 Trust test= 1.72D-01 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00038 0.00197 0.00317 0.00357 0.00507 Eigenvalues --- 0.00540 0.00999 0.01242 0.01370 0.01488 Eigenvalues --- 0.01750 0.01812 0.01862 0.01955 0.02061 Eigenvalues --- 0.02108 0.02130 0.02152 0.02164 0.02168 Eigenvalues --- 0.02181 0.02192 0.02197 0.02227 0.02236 Eigenvalues --- 0.02248 0.02261 0.02268 0.02295 0.02325 Eigenvalues --- 0.02451 0.02505 0.02957 0.03774 0.04226 Eigenvalues --- 0.04776 0.04918 0.05139 0.05543 0.05600 Eigenvalues --- 0.05667 0.05845 0.06067 0.06334 0.06756 Eigenvalues --- 0.06858 0.07968 0.09008 0.09278 0.12417 Eigenvalues --- 0.13424 0.14703 0.14910 0.15850 0.15933 Eigenvalues --- 0.15967 0.15999 0.16007 0.16009 0.16012 Eigenvalues --- 0.16063 0.16129 0.16288 0.16395 0.17204 Eigenvalues --- 0.17843 0.18482 0.19626 0.20639 0.21707 Eigenvalues --- 0.22403 0.22498 0.23006 0.23468 0.23886 Eigenvalues --- 0.23984 0.24240 0.24596 0.24809 0.24974 Eigenvalues --- 0.25110 0.25822 0.26060 0.26268 0.27221 Eigenvalues --- 0.27677 0.28890 0.29384 0.30509 0.31705 Eigenvalues --- 0.32178 0.32991 0.33342 0.34426 0.34469 Eigenvalues --- 0.34517 0.34634 0.34709 0.34823 0.35235 Eigenvalues --- 0.35392 0.35393 0.35447 0.35485 0.35527 Eigenvalues --- 0.35607 0.35646 0.35898 0.36036 0.36274 Eigenvalues --- 0.38209 0.40744 0.41363 0.41804 0.42175 Eigenvalues --- 0.42872 0.43291 0.44746 0.45200 0.45434 Eigenvalues --- 0.46341 0.47027 0.47230 0.47540 0.47607 Eigenvalues --- 0.47716 0.48582 0.49786 0.51374 0.51825 Eigenvalues --- 0.53173 0.54679 0.55609 0.56442 0.60917 Eigenvalues --- 0.62115 0.64963 1.25362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-9.69327540D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64640 0.35360 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 -0.00000 0.00000 0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 -0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 -0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 -0.00000 0.00000 0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 -0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 -0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 -0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 -0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 -0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 -0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 -0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 -0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 -0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 -0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 -0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 -0.00000 0.00000 0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 0.00000 -0.00000 0.00000 0.00000 1.90527 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 -0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 -0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 -0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 -0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 -0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 -0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 -0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 -0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 -0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 -0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 -0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 -0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 -0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 -0.00000 0.00000 0.00000 2.12927 A63 2.12541 0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 -0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 -0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 -0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 -0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 -0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 0.00000 3.12093 D3 -0.00374 0.00000 -0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72555 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 -0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 -0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 -0.00000 0.00000 0.00000 1.10597 D12 -3.11946 -0.00000 -0.00000 0.00000 0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 -0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 -0.00000 -0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 0.00000 -0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 -0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 -0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 -0.00000 0.00001 0.00001 -0.92453 D31 1.24659 0.00000 -0.00000 0.00001 0.00001 1.24660 D32 -2.98885 -0.00000 -0.00000 0.00001 0.00001 -2.98885 D33 -2.99464 0.00000 -0.00000 0.00001 0.00001 -2.99463 D34 -0.82351 0.00000 -0.00000 0.00001 0.00001 -0.82350 D35 1.22423 -0.00000 -0.00000 0.00001 0.00001 1.22424 D36 1.17166 0.00000 -0.00000 0.00001 0.00001 1.17167 D37 -2.94039 0.00000 -0.00000 0.00001 0.00001 -2.94038 D38 -0.89265 -0.00000 -0.00000 0.00001 0.00001 -0.89264 D39 1.15748 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 0.00000 -3.05311 D47 1.13004 0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 0.00000 0.04713 D50 1.12353 -0.00000 -0.00000 0.00000 0.00000 1.12354 D51 -2.01309 -0.00000 -0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 -0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 -0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 -0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 -0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 -0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 -0.00000 0.00000 0.00000 -1.07252 D58 3.10739 0.00000 -0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 -0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 -0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 -0.00000 0.00000 0.00000 -1.02573 D63 1.92718 -0.00000 -0.00000 0.00002 0.00001 1.92719 D64 -1.24576 -0.00000 -0.00000 0.00002 0.00001 -1.24574 D65 -2.17267 -0.00000 -0.00000 0.00002 0.00001 -2.17266 D66 0.93758 0.00000 -0.00000 0.00002 0.00001 0.93760 D67 -0.11053 -0.00000 -0.00000 0.00002 0.00001 -0.11051 D68 2.99973 0.00000 -0.00000 0.00002 0.00001 2.99974 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 -0.00000 0.00000 0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 -0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 -0.00000 0.00000 0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 -0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12052 -0.00000 -0.00001 -0.00001 -0.00002 -3.12054 D90 0.02139 -0.00000 -0.00001 -0.00001 -0.00002 0.02137 D91 0.01996 -0.00000 -0.00001 -0.00001 -0.00002 0.01994 D92 -3.12132 -0.00000 -0.00001 -0.00001 -0.00002 -3.12134 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D102 0.00199 -0.00000 -0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 -0.00000 0.00000 0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.083611D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713801 2.562421 2 9 0 -3.569246 -1.143958 1.731352 3 9 0 -7.010177 -1.112384 -1.438989 4 8 0 -0.873668 0.291265 -1.258021 5 7 0 -2.131460 2.040654 0.731691 6 7 0 1.550470 -1.017449 0.229469 7 7 0 -1.824191 2.743502 -0.380966 8 7 0 -3.485726 3.761326 0.752646 9 7 0 8.661932 0.927566 -1.671001 10 6 0 -1.561456 -0.209442 -0.138604 11 6 0 -0.886587 -1.561876 0.255931 12 6 0 -1.438695 0.801548 1.026232 13 6 0 -3.038262 -0.457414 -0.476343 14 6 0 -0.805194 -2.513046 -0.941188 15 6 0 0.478582 -1.382903 0.865902 16 6 0 -3.968997 -0.908059 0.461433 17 6 0 -3.519369 -0.241668 -1.770110 18 6 0 2.652343 -0.968161 1.054876 19 6 0 -5.304113 -1.135603 0.170115 20 6 0 -4.850935 -0.455909 -2.113842 21 6 0 -3.122950 2.659232 1.391457 22 6 0 2.404348 -1.315426 2.360715 23 6 0 -5.722302 -0.899856 -1.131286 24 6 0 3.949163 -0.565486 0.491104 25 6 0 -2.666636 3.762963 -0.324941 26 6 0 5.113450 -0.519671 1.274032 27 6 0 4.034989 -0.215433 -0.865044 28 6 0 6.325585 -0.136961 0.724163 29 6 0 5.242172 0.168894 -1.426833 30 6 0 6.397471 0.210541 -0.633507 31 6 0 7.645515 0.605720 -1.205343 32 1 0 -1.526745 -2.011922 1.020653 33 1 0 -0.380790 1.026748 1.183412 34 1 0 -1.859956 0.400828 1.948003 35 1 0 -0.152250 -2.099664 -1.711251 36 1 0 -1.796761 -2.677393 -1.370578 37 1 0 -0.403623 -3.479060 -0.624246 38 1 0 -1.072804 1.246456 -1.314454 39 1 0 -2.815693 0.097137 -2.521985 40 1 0 -5.988983 -1.484008 0.933929 41 1 0 -5.210757 -0.284927 -3.122151 42 1 0 -3.536277 2.282156 2.316578 43 1 0 3.087457 -1.360538 3.196786 44 1 0 -2.681030 4.529534 -1.087693 45 1 0 5.079862 -0.785912 2.325184 46 1 0 3.137082 -0.249178 -1.471468 47 1 0 7.218660 -0.105712 1.339039 48 1 0 5.296504 0.437567 -2.476498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753217 4.678896 0.000000 4 O 4.610607 4.273448 6.297597 0.000000 5 N 5.075409 3.634323 6.201240 2.932807 0.000000 6 N 2.562361 5.336960 8.722238 3.130783 4.812569 7 N 5.930092 4.755990 6.548413 2.772397 1.351449 8 N 7.155947 5.002664 6.401411 4.786121 2.189792 9 N 9.352613 12.863473 15.806019 9.565725 11.113469 10 C 3.861224 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672115 2.970090 6.386067 2.407791 1.449849 13 C 5.017565 2.372173 4.139056 2.420126 2.919243 14 C 3.916351 4.081280 6.380554 2.822983 5.029283 15 C 1.749924 4.146204 7.840102 3.023651 4.307095 16 C 5.229512 1.352089 3.591953 3.738444 3.484894 17 C 6.259355 3.616193 3.612967 2.746996 3.659821 18 C 2.537978 6.260726 9.980203 4.400954 5.660581 19 C 6.536788 2.333944 2.345295 4.868713 4.524345 20 C 7.405308 4.111162 2.355570 4.136345 4.661055 21 C 5.958778 3.844342 6.111223 4.205505 1.342007 22 C 1.711966 6.009104 10.154421 5.140243 5.872865 23 C 7.497862 3.590256 1.341071 4.994406 5.001143 24 C 3.979085 7.641945 11.141431 5.201265 6.619956 25 C 7.072229 5.396380 6.623931 4.017220 2.090271 26 C 4.702261 8.717114 12.437609 6.550915 7.703124 27 C 4.977247 8.088746 11.096379 4.950362 6.757557 28 C 6.077373 9.996807 13.545229 7.479417 8.732907 29 C 6.294724 9.451921 12.319167 6.119393 7.907791 30 C 6.767010 10.332602 13.496812 7.298355 8.829254 31 C 8.191564 11.724181 14.757906 8.525147 10.069775 32 H 2.767124 2.330293 6.076761 3.305078 4.107621 33 H 3.270271 3.895954 7.443228 2.597010 2.072897 34 H 3.416080 2.314082 6.347150 3.356093 2.059650 35 H 4.385223 4.943759 6.933975 2.538189 5.198795 36 H 4.784490 3.887814 5.443679 3.110900 5.176053 37 H 3.821730 4.585053 7.064808 3.852008 5.940642 38 H 5.207867 4.606868 6.389994 0.977358 2.436845 39 H 6.469664 4.494334 4.497723 2.325243 3.851213 40 H 6.938359 2.570340 2.609920 5.841464 5.229210 41 H 8.360995 5.195092 2.599159 4.755767 5.453668 42 H 5.866375 3.475893 6.139639 4.881690 2.131596 43 H 2.446067 6.819538 11.113694 6.185812 6.699394 44 H 8.005360 6.397222 7.120124 4.610693 3.131567 45 H 4.432916 8.676860 12.666673 7.031656 7.907708 46 H 4.909960 7.485555 10.183960 4.052623 6.152624 47 H 6.775318 10.844850 14.532399 8.508119 9.612518 48 H 7.118628 9.940259 12.447215 6.291034 8.248455 6 7 8 9 10 6 N 0.000000 7 N 5.089766 0.000000 8 N 6.962303 2.254271 0.000000 9 N 7.613657 10.720102 12.707079 0.000000 10 C 3.236114 2.974499 4.501570 10.399937 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588689 2.428991 3.609082 10.455315 1.547260 13 C 4.676352 3.424752 4.416832 11.842294 1.535094 14 C 3.025955 5.383632 7.030082 10.099353 2.553951 15 C 1.299056 4.887193 6.495510 8.873633 2.558866 16 C 5.525422 4.317838 4.703351 12.940524 2.577667 17 C 5.504854 3.703321 4.731743 12.237688 2.548779 18 C 1.377625 5.989778 7.754694 6.865811 4.444789 19 C 6.855858 5.240324 5.256023 14.237162 3.867889 20 C 6.839914 4.732892 5.278789 13.590721 3.844865 21 C 6.058799 2.198945 1.324499 12.298811 3.606749 22 C 2.315191 6.470878 7.940546 7.774516 4.816368 23 C 7.399912 5.388164 5.502553 14.509892 4.332982 24 C 2.454883 6.711298 8.606235 5.395748 5.557897 25 C 6.398725 1.323689 1.353553 11.755331 4.127486 26 C 3.746161 7.843353 9.620011 4.833161 6.829799 27 C 2.830905 6.581764 8.659831 4.833696 5.643398 28 C 4.880749 8.714197 10.557428 3.511203 7.934421 29 C 4.216564 7.593151 9.686687 3.511404 6.934841 30 C 5.074062 8.606706 10.592784 2.591969 7.985351 31 C 6.468612 9.742949 11.734398 1.163411 9.304340 32 H 3.329294 4.966595 6.102444 10.940509 2.143366 33 H 2.969598 2.734581 4.159820 9.483055 2.160987 34 H 4.073803 3.303558 3.919815 11.139334 2.194416 35 H 2.799436 5.293515 7.178723 9.319632 2.834082 36 H 4.064421 5.510552 6.986972 11.066628 2.768377 37 H 3.256814 6.387290 7.988640 10.134019 3.502403 38 H 3.793485 1.917584 4.052118 9.746482 1.934177 39 H 5.279790 3.545460 4.959681 11.539050 2.710647 40 H 7.586653 6.078346 5.814868 15.074836 4.730523 41 H 7.581829 5.306063 5.861906 14.000981 4.714303 42 H 6.412364 3.228129 2.153225 12.904728 4.016951 43 H 3.359316 7.332648 8.684125 7.746324 5.836286 44 H 7.099967 2.103223 2.150471 11.915419 4.961059 45 H 4.111233 8.212549 9.824436 5.633537 7.107016 46 H 2.449647 5.895724 8.055583 5.652301 4.884093 47 H 5.847289 9.635849 11.396566 3.494430 8.904191 48 H 4.844802 7.772573 9.929869 3.495001 7.274337 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814836 4.491105 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457497 5.915106 4.280830 2.221027 19 C 4.438874 4.407600 2.451923 4.834522 5.829651 20 C 4.749215 4.804648 2.442783 4.687744 6.175916 21 C 4.910040 2.533988 3.634464 6.129084 5.439309 22 C 3.914219 4.586001 6.197345 4.757943 2.438770 23 C 5.074129 5.089101 2.797995 5.178462 6.532461 24 C 4.942932 5.584278 7.054909 5.333701 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174396 6.688619 8.337751 6.626544 4.732203 27 C 5.224118 5.879829 7.088055 5.358377 4.123978 28 C 7.366482 7.826627 9.445927 7.698519 5.979959 29 C 6.587029 7.145052 8.358306 6.633197 5.509674 30 C 7.549176 8.031782 9.460651 7.706555 6.310352 31 C 8.923596 9.356343 10.761263 9.011713 7.720726 32 H 1.094140 2.814853 2.634800 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150203 2.577935 34 H 2.768170 1.089816 2.828858 4.236816 3.133911 35 H 2.167550 4.191156 3.542746 1.090972 2.748347 36 H 2.172171 4.239804 2.696161 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718952 38 H 3.222967 2.410525 2.732879 3.787452 3.751570 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147834 5.092878 3.427757 5.607731 6.468713 41 H 5.633869 5.711214 3.427796 5.397230 7.034109 42 H 5.103304 2.873507 3.943814 6.408261 5.626385 43 H 4.947948 5.465525 7.199440 5.796881 3.498535 44 H 6.490811 4.462057 5.036965 7.289592 6.982591 45 H 6.362582 6.833658 8.594207 6.948817 4.863916 46 H 4.571324 5.317920 6.258475 4.576881 3.717022 47 H 8.305936 8.710383 10.422272 8.681989 6.876317 48 H 7.049437 7.600297 8.618000 6.949390 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648152 6.826299 0.000000 19 C 1.385343 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161027 2.425656 0.000000 21 C 3.782368 4.309046 6.828270 4.544218 4.997715 22 C 6.662789 7.301171 1.373794 8.015700 8.567355 23 C 2.368734 2.386257 8.655556 1.387120 1.386284 24 C 7.925622 7.810052 1.470282 9.276377 9.178207 25 C 4.912532 4.341973 7.251135 5.585455 5.076437 26 C 9.126993 9.158037 2.511219 10.493980 10.524767 27 C 8.142669 7.608426 2.482822 9.441244 8.976468 28 C 10.326763 10.156549 3.780605 11.685638 11.535623 29 C 9.464196 8.777870 3.762844 10.745980 10.135738 30 C 10.483979 9.992000 4.273870 11.806141 11.364954 31 C 11.830746 11.211229 5.702409 13.138377 12.574327 32 H 2.737852 3.859107 4.307596 3.969868 4.826642 33 H 4.140044 4.492533 3.632640 5.471896 5.749118 34 H 2.893291 4.121992 4.799234 4.169380 5.116497 35 H 4.550609 3.846181 4.098475 5.568720 4.994162 36 H 3.347449 3.009944 5.347787 4.129451 3.849079 37 H 4.527762 4.636980 4.296858 5.489772 5.580047 38 H 4.022889 2.899623 4.939127 5.077609 4.220348 39 H 3.352806 1.084095 6.620288 3.867723 2.148174 40 H 2.152978 3.867071 8.657554 1.083442 3.411898 41 H 3.843479 2.165798 8.929877 3.401673 1.084156 42 H 3.715681 4.803227 7.103201 4.406089 5.371587 43 H 7.581585 8.340987 2.220599 8.923551 9.593705 44 H 5.798799 4.892123 7.953623 6.368392 5.533183 45 H 9.239607 9.540147 2.745860 10.611010 10.882765 46 H 7.393686 6.663151 2.671016 8.644901 8.016471 47 H 11.250672 11.179917 4.655730 12.619306 12.558668 48 H 9.812831 8.870172 4.630148 11.038682 10.193152 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078186 8.854898 0.000000 24 C 7.824591 2.538564 9.812298 0.000000 25 C 2.091044 7.662745 5.632865 7.947968 0.000000 26 C 8.829354 3.025448 11.106017 1.403795 9.023714 27 C 8.036888 3.778161 9.784889 1.403225 7.812241 28 C 9.876173 4.409443 12.213775 2.425971 9.857488 29 C 9.171685 4.960038 11.020403 2.426864 8.756754 30 C 10.036681 5.219097 12.180709 2.803780 9.740274 31 C 11.265883 6.624002 13.452538 4.232337 10.820525 32 H 4.950257 4.211220 4.844608 5.688424 6.038151 33 H 3.198082 3.824763 6.131997 4.665082 3.871317 34 H 2.646750 4.615208 5.107986 6.066480 4.137748 35 H 6.410846 4.871564 5.727249 4.901597 6.527970 36 H 6.153631 5.781594 4.315874 6.398566 6.582418 37 H 7.009737 4.634222 5.932767 5.355340 7.593267 38 H 3.677089 5.671040 5.124259 5.635897 3.138828 39 H 4.687618 7.285941 3.372894 7.435123 4.276389 40 H 5.058648 8.515407 2.162745 9.990322 6.336675 41 H 5.779245 9.439999 2.145544 9.850810 5.539165 42 H 1.081145 6.945184 5.176067 8.214209 3.150664 43 H 7.614914 1.080595 9.826306 2.948789 8.471269 44 H 3.136798 8.480339 6.223304 8.509482 1.081494 45 H 8.945780 2.727640 11.342262 2.165853 9.366090 46 H 7.472830 4.044677 8.889758 2.147374 7.148073 47 H 10.704978 5.068020 13.198548 3.408812 10.744978 48 H 9.528068 5.902219 11.180894 3.410001 8.893765 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520930 8.394569 33 H 5.708441 5.023772 6.822067 6.258354 7.064857 34 H 7.066112 6.560746 8.293979 7.866609 8.653640 35 H 6.255868 4.668979 7.193455 5.858928 7.028330 36 H 7.707188 6.350285 8.764374 7.592832 8.719454 37 H 6.542135 5.514574 7.633484 6.769544 7.737449 38 H 6.934638 5.331851 7.797818 6.407238 7.572438 39 H 8.812577 7.055140 9.703363 8.132263 9.405403 40 H 11.149424 10.262827 12.389800 11.595005 12.599706 41 H 11.223670 9.517519 12.161547 10.599235 11.882331 42 H 9.151771 8.583981 10.278338 9.774465 10.567589 43 H 2.916965 4.325222 4.253996 5.325393 5.300530 44 H 9.582595 8.226128 10.304276 9.050267 10.063755 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384807 3.251649 0.000000 34 H 10.016963 2.606218 1.778850 0.000000 35 H 8.269231 3.059450 4.266821 4.749617 0.000000 36 H 9.998135 2.496747 4.716832 4.526856 1.776020 37 H 9.044983 2.473780 4.854941 4.877592 1.774120 38 H 8.742514 4.034329 2.601248 3.460971 3.493049 39 H 10.555998 4.319699 4.530221 4.581098 3.546429 40 H 13.958618 4.494194 6.149632 4.650788 6.437660 41 H 13.028858 5.806658 6.602042 6.115930 5.556294 42 H 11.842586 4.914952 3.580114 2.546624 6.846561 43 H 6.634818 5.143026 4.667069 5.398033 5.927127 44 H 11.047520 6.969085 4.766396 5.189973 7.122487 45 H 4.580813 6.844864 5.865841 7.050651 6.737488 46 H 4.596481 5.573977 4.588224 6.089802 3.781732 47 H 2.676233 8.956401 7.684941 9.113105 8.222556 48 H 2.676185 8.049024 6.780394 8.413827 6.059048 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990470 4.822311 0.000000 39 H 3.172062 4.712608 2.411789 0.000000 40 H 4.930482 6.132242 6.056358 4.951074 0.000000 41 H 4.521866 6.288923 4.768181 2.498500 4.300606 42 H 6.420137 7.187042 4.508410 5.357727 4.702285 43 H 6.815461 5.592500 6.667494 8.347235 9.355081 44 H 7.266482 8.339001 3.662842 4.660631 7.154873 45 H 8.032702 6.783862 7.431876 9.306697 11.177758 46 H 5.499929 4.866879 4.470427 6.054672 9.518184 47 H 9.758759 8.563478 8.810094 10.753460 13.285543 48 H 7.825627 7.159766 6.524779 8.119465 11.945112 41 42 43 44 45 41 H 0.000000 42 H 6.242882 0.000000 43 H 10.485526 7.610377 0.000000 44 H 5.806684 4.167878 9.291132 0.000000 45 H 11.654239 9.146090 2.249347 10.006654 0.000000 46 H 8.509551 8.080264 4.798977 7.538820 4.298494 47 H 13.206996 11.060116 4.700282 11.197250 2.451451 48 H 10.551843 10.217343 6.348167 9.072708 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741426 0.0622864 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2522260546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3528 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2283. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000532 -0.000003156 -0.000002015 2 9 0.000000290 -0.000002314 -0.000000778 3 9 -0.000000207 0.000001432 -0.000000255 4 8 -0.000000263 0.000001539 0.000000650 5 7 0.000000010 -0.000000951 0.000002811 6 7 -0.000000028 -0.000000238 -0.000001355 7 7 -0.000000275 0.000000350 0.000003946 8 7 -0.000000164 -0.000000991 0.000005237 9 7 -0.000000282 0.000002405 0.000000000 10 6 -0.000000039 0.000000104 0.000000064 11 6 0.000000156 -0.000000397 -0.000001686 12 6 0.000000102 -0.000001351 0.000001308 13 6 -0.000000050 0.000000391 0.000000107 14 6 -0.000000041 0.000001151 -0.000002809 15 6 0.000000136 -0.000001027 -0.000001781 16 6 0.000000265 -0.000000713 -0.000000515 17 6 -0.000000234 0.000002000 0.000000357 18 6 0.000000359 -0.000001245 -0.000001402 19 6 -0.000000040 -0.000000482 -0.000000574 20 6 -0.000000212 0.000002385 0.000000216 21 6 0.000000213 -0.000002006 0.000003834 22 6 0.000000315 -0.000002773 -0.000001872 23 6 -0.000000119 0.000001067 -0.000000035 24 6 0.000000036 -0.000000457 -0.000001181 25 6 -0.000000093 0.000000200 0.000005004 26 6 0.000000190 -0.000001364 -0.000001285 27 6 -0.000000099 0.000001196 -0.000000634 28 6 0.000000158 -0.000000597 -0.000001114 29 6 -0.000000148 0.000001987 -0.000000443 30 6 -0.000000119 0.000001018 -0.000000477 31 6 -0.000000229 0.000001786 -0.000000254 32 1 0.000000229 -0.000001360 -0.000002134 33 1 0.000000117 -0.000001508 0.000001434 34 1 0.000000278 -0.000002500 0.000000872 35 1 -0.000000161 0.000002055 -0.000002448 36 1 -0.000000089 0.000001566 -0.000002922 37 1 0.000000080 0.000000702 -0.000004109 38 1 -0.000000219 0.000001494 0.000001800 39 1 -0.000000398 0.000002953 0.000000633 40 1 0.000000213 -0.000001437 -0.000000830 41 1 -0.000000440 0.000003578 0.000000531 42 1 0.000000215 -0.000003048 0.000003457 43 1 0.000000496 -0.000003809 -0.000002017 44 1 -0.000000379 0.000001224 0.000006075 45 1 0.000000366 -0.000002668 -0.000001580 46 1 -0.000000228 0.000001920 -0.000000667 47 1 0.000000179 -0.000001356 -0.000001077 48 1 -0.000000377 0.000003243 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001643 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 0.000000029 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 114 DE= -4.37D-11 DEPred=-2.08D-12 R= 2.10D+01 Trust test= 2.10D+01 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00045 0.00197 0.00316 0.00359 0.00496 Eigenvalues --- 0.00540 0.01000 0.01235 0.01369 0.01489 Eigenvalues --- 0.01747 0.01811 0.01859 0.01955 0.02061 Eigenvalues --- 0.02108 0.02130 0.02152 0.02164 0.02168 Eigenvalues --- 0.02182 0.02192 0.02197 0.02227 0.02236 Eigenvalues --- 0.02248 0.02261 0.02268 0.02295 0.02324 Eigenvalues --- 0.02452 0.02505 0.02960 0.03770 0.04215 Eigenvalues --- 0.04772 0.04922 0.05150 0.05543 0.05599 Eigenvalues --- 0.05667 0.05858 0.06065 0.06333 0.06753 Eigenvalues --- 0.06855 0.07968 0.09003 0.09278 0.12402 Eigenvalues --- 0.13443 0.14731 0.14987 0.15844 0.15933 Eigenvalues --- 0.15967 0.15999 0.16007 0.16009 0.16012 Eigenvalues --- 0.16062 0.16129 0.16283 0.16407 0.17194 Eigenvalues --- 0.17842 0.18554 0.19716 0.20631 0.21710 Eigenvalues --- 0.22402 0.22500 0.23002 0.23470 0.23889 Eigenvalues --- 0.23986 0.24240 0.24597 0.24811 0.24975 Eigenvalues --- 0.25111 0.25822 0.26062 0.26267 0.27235 Eigenvalues --- 0.27678 0.28897 0.29383 0.30550 0.31707 Eigenvalues --- 0.32154 0.32956 0.33325 0.34425 0.34467 Eigenvalues --- 0.34515 0.34635 0.34699 0.34825 0.35240 Eigenvalues --- 0.35393 0.35397 0.35447 0.35485 0.35527 Eigenvalues --- 0.35607 0.35652 0.35900 0.36033 0.36280 Eigenvalues --- 0.38086 0.40746 0.41391 0.41800 0.42198 Eigenvalues --- 0.42872 0.43243 0.44782 0.45178 0.45426 Eigenvalues --- 0.46341 0.47010 0.47206 0.47538 0.47602 Eigenvalues --- 0.47713 0.48569 0.49771 0.51213 0.51804 Eigenvalues --- 0.53138 0.54645 0.55630 0.56436 0.60922 Eigenvalues --- 0.62108 0.65019 1.25376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.05252429D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83505 0.16495 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 -0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 -0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90527 -0.00000 -0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 -0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 0.00000 -0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 -0.00000 0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80482 -0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72555 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 -0.00000 -0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 -0.00000 -0.00000 -3.11946 D13 2.12778 -0.00000 -0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 -0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 -0.00000 -0.00000 -0.00001 -0.00001 1.24659 D32 -2.98885 -0.00000 -0.00000 -0.00001 -0.00001 -2.98885 D33 -2.99463 -0.00000 -0.00000 -0.00001 -0.00001 -2.99464 D34 -0.82350 -0.00000 -0.00000 -0.00001 -0.00001 -0.82351 D35 1.22424 -0.00000 -0.00000 -0.00001 -0.00001 1.22423 D36 1.17167 -0.00000 -0.00000 -0.00001 -0.00001 1.17166 D37 -2.94038 -0.00000 -0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89264 -0.00000 -0.00000 -0.00001 -0.00001 -0.89265 D39 1.15748 -0.00000 -0.00000 -0.00000 -0.00000 1.15748 D40 -0.92716 -0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 -0.00000 -0.00000 -2.01310 D52 -0.98932 -0.00000 -0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 -0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 -0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07252 -0.00000 -0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 -0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 -0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 -0.00000 -0.00001 -0.00002 1.92717 D64 -1.24574 -0.00000 -0.00000 -0.00001 -0.00002 -1.24576 D65 -2.17266 -0.00000 -0.00000 -0.00001 -0.00002 -2.17268 D66 0.93760 -0.00000 -0.00000 -0.00001 -0.00002 0.93758 D67 -0.11051 -0.00000 -0.00000 -0.00001 -0.00002 -0.11053 D68 2.99974 -0.00000 -0.00000 -0.00001 -0.00002 2.99973 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12054 0.00000 0.00000 0.00000 0.00001 -3.12053 D90 0.02137 0.00000 0.00000 0.00000 0.00000 0.02138 D91 0.01994 0.00000 0.00000 0.00000 0.00000 0.01994 D92 -3.12134 0.00000 0.00000 0.00000 0.00000 -3.12133 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D108 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 0.00000 -0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.192162D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713763 2.562430 2 9 0 -3.569251 -1.143973 1.731344 3 9 0 -7.010166 -1.112401 -1.439015 4 8 0 -0.873667 0.291283 -1.258007 5 7 0 -2.131480 2.040656 0.731705 6 7 0 1.550474 -1.017442 0.229471 7 7 0 -1.824206 2.743512 -0.380944 8 7 0 -3.485759 3.761317 0.752657 9 7 0 8.661947 0.927514 -1.671022 10 6 0 -1.561458 -0.209432 -0.138596 11 6 0 -0.886583 -1.561865 0.255936 12 6 0 -1.438709 0.801552 1.026245 13 6 0 -3.038260 -0.457412 -0.476344 14 6 0 -0.805187 -2.513032 -0.941184 15 6 0 0.478585 -1.382886 0.865906 16 6 0 -3.968997 -0.908069 0.461424 17 6 0 -3.519362 -0.241660 -1.770112 18 6 0 2.652347 -0.968147 1.054878 19 6 0 -5.304110 -1.135619 0.170098 20 6 0 -4.850925 -0.455908 -2.113852 21 6 0 -3.122980 2.659222 1.391465 22 6 0 2.404350 -1.315393 2.360721 23 6 0 -5.722295 -0.899867 -1.131304 24 6 0 3.949169 -0.565484 0.491101 25 6 0 -2.666658 3.762967 -0.324922 26 6 0 5.113457 -0.519669 1.274028 27 6 0 4.034996 -0.215445 -0.865050 28 6 0 6.325594 -0.136972 0.724154 29 6 0 5.242182 0.168869 -1.426844 30 6 0 6.397481 0.210516 -0.633519 31 6 0 7.645528 0.605680 -1.205361 32 1 0 -1.526739 -2.011916 1.020657 33 1 0 -0.380806 1.026758 1.183433 34 1 0 -1.859973 0.400826 1.948012 35 1 0 -0.152247 -2.099645 -1.711249 36 1 0 -1.796753 -2.677386 -1.370572 37 1 0 -0.403607 -3.479044 -0.624245 38 1 0 -1.072806 1.246474 -1.314436 39 1 0 -2.815685 0.097154 -2.521981 40 1 0 -5.988982 -1.484034 0.933906 41 1 0 -5.210743 -0.284921 -3.122162 42 1 0 -3.536314 2.282138 2.316580 43 1 0 3.087458 -1.360495 3.196793 44 1 0 -2.681051 4.529542 -1.087669 45 1 0 5.079868 -0.785900 2.325183 46 1 0 3.137090 -0.249191 -1.471474 47 1 0 7.218670 -0.105723 1.339029 48 1 0 5.296515 0.437530 -2.476512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753222 4.678896 0.000000 4 O 4.610595 4.273448 6.297596 0.000000 5 N 5.075393 3.634326 6.201240 2.932806 0.000000 6 N 2.562361 5.336968 8.722238 3.130785 4.812586 7 N 5.930072 4.755995 6.548417 2.772398 1.351449 8 N 7.155932 5.002666 6.401406 4.786119 2.189792 9 N 9.352613 12.863490 15.806018 9.565736 11.113516 10 C 3.861216 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090011 6.369705 2.392979 3.841130 12 C 3.672101 2.970091 6.386067 2.407791 1.449849 13 C 5.017563 2.372172 4.139056 2.420126 2.919242 14 C 3.916358 4.081272 6.380547 2.822986 5.029282 15 C 1.749924 4.146208 7.840103 3.023646 4.307097 16 C 5.229514 1.352089 3.591953 3.738443 3.484896 17 C 6.259353 3.616193 3.612967 2.746995 3.659818 18 C 2.537978 6.260735 9.980204 4.400951 5.660595 19 C 6.536792 2.333944 2.345295 4.868713 4.524346 20 C 7.405308 4.111162 2.355570 4.136345 4.661052 21 C 5.958764 3.844343 6.111217 4.205502 1.342007 22 C 1.711966 6.009111 10.154424 5.140234 5.872862 23 C 7.497864 3.590255 1.341071 4.994405 5.001142 24 C 3.979085 7.641956 11.141432 5.201267 6.619981 25 C 7.072211 5.396384 6.623932 4.017219 2.090271 26 C 4.702261 8.717128 12.437611 6.550915 7.703148 27 C 4.977247 8.088758 11.096377 4.950370 6.757592 28 C 6.077373 9.996822 13.545231 7.479420 8.732939 29 C 6.294724 9.451934 12.319166 6.119403 7.907832 30 C 6.767011 10.332617 13.496812 7.298363 8.829293 31 C 8.191564 11.724197 14.757906 8.525157 10.069819 32 H 2.767126 2.330291 6.076766 3.305078 4.107619 33 H 3.270250 3.895955 7.443228 2.597011 2.072897 34 H 3.416071 2.314084 6.347149 3.356093 2.059650 35 H 4.385232 4.943751 6.933961 2.538191 5.198795 36 H 4.784496 3.887800 5.443670 3.110910 5.176054 37 H 3.821743 4.585047 7.064805 3.852009 5.940642 38 H 5.207851 4.606870 6.389997 0.977358 2.436844 39 H 6.469660 4.494334 4.497723 2.325243 3.851209 40 H 6.938364 2.570340 2.609920 5.841463 5.229211 41 H 8.360994 5.195092 2.599159 4.755767 5.453665 42 H 5.866366 3.475891 6.139628 4.881686 2.131596 43 H 2.446067 6.819545 11.113698 6.185800 6.699387 44 H 8.005341 6.397227 7.120127 4.610693 3.131567 45 H 4.432916 8.676873 12.666677 7.031653 7.907725 46 H 4.909960 7.485565 10.183957 4.052634 6.152659 47 H 6.775318 10.844866 14.532402 8.508121 9.612548 48 H 7.118628 9.940272 12.447212 6.291048 8.248501 6 7 8 9 10 6 N 0.000000 7 N 5.089779 0.000000 8 N 6.962321 2.254271 0.000000 9 N 7.613657 10.720147 12.707141 0.000000 10 C 3.236120 2.974500 4.501569 10.399951 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588706 2.428991 3.609082 10.455352 1.547260 13 C 4.676355 3.424755 4.416829 11.842303 1.535094 14 C 3.025948 5.383635 7.030080 10.099339 2.553951 15 C 1.299056 4.887192 6.495512 8.873634 2.558865 16 C 5.525426 4.317842 4.703350 12.940535 2.577666 17 C 5.504853 3.703322 4.731735 12.237691 2.548778 18 C 1.377625 5.989785 7.754709 6.865811 4.444792 19 C 6.855860 5.240329 5.256022 14.237170 3.867889 20 C 6.839912 4.732894 5.278782 13.590720 3.844864 21 C 6.058818 2.198944 1.324499 12.298868 3.606747 22 C 2.315191 6.470868 7.940544 7.774517 4.816365 23 C 7.399912 5.388167 5.502548 14.509894 4.332982 24 C 2.454883 6.711317 8.606264 5.395748 5.557904 25 C 6.398740 1.323689 1.353553 11.755385 4.127486 26 C 3.746161 7.843370 9.620041 4.833161 6.829805 27 C 2.830906 6.581796 8.659872 4.833696 5.643409 28 C 4.880749 8.714222 10.557468 3.511202 7.934430 29 C 4.216565 7.593190 9.686737 3.511404 6.934855 30 C 5.074062 8.606741 10.592833 2.591969 7.985363 31 C 6.468613 9.742990 11.734455 1.163411 9.304353 32 H 3.329294 4.966595 6.102442 10.940508 2.143366 33 H 2.969620 2.734579 4.159821 9.483098 2.160987 34 H 4.073822 3.303558 3.919815 11.139372 2.194416 35 H 2.799431 5.293517 7.178719 9.319621 2.834081 36 H 4.064417 5.510559 6.986970 11.066616 2.768379 37 H 3.256800 6.387292 7.988639 10.133990 3.502403 38 H 3.793489 1.917585 4.052117 9.746502 1.934177 39 H 5.279788 3.545459 4.959672 11.539050 2.710647 40 H 7.586656 6.078351 5.814868 15.074845 4.730523 41 H 7.581826 5.306064 5.861897 14.000976 4.714302 42 H 6.412384 3.228129 2.153226 12.904788 4.016948 43 H 3.359316 7.332634 8.684120 7.746325 5.836281 44 H 7.099979 2.103223 2.150471 11.915474 4.961059 45 H 4.111233 8.212558 9.824458 5.633537 7.107019 46 H 2.449647 5.895759 8.055623 5.652301 4.884106 47 H 5.847289 9.635873 11.396606 3.494430 8.904200 48 H 4.844802 7.772620 9.929926 3.495001 7.274352 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530084 0.000000 14 C 1.531156 3.906225 3.070548 0.000000 15 C 1.505915 2.910927 3.876382 2.488147 0.000000 16 C 3.157681 3.105508 1.395984 3.814828 4.491107 17 C 3.574820 3.638272 1.397084 3.634969 4.922862 18 C 3.676253 4.457510 5.915108 4.280826 2.221027 19 C 4.438874 4.407601 2.451923 4.834514 5.829653 20 C 4.749215 4.804647 2.442783 4.687741 6.175915 21 C 4.910039 2.533987 3.634460 6.129081 5.439313 22 C 3.914219 4.586000 6.197345 4.757945 2.438770 23 C 5.074129 5.089101 2.797996 5.178455 6.532462 24 C 4.942932 5.584300 7.054913 5.333693 3.585189 25 C 5.644457 3.479006 4.239412 6.575182 6.147392 26 C 6.174396 6.688640 8.337756 6.626538 4.732203 27 C 5.224118 5.879859 7.088061 5.358365 4.123978 28 C 7.366482 7.826653 9.445933 7.698510 5.979960 29 C 6.587029 7.145085 8.358314 6.633184 5.509674 30 C 7.549176 8.031813 9.460658 7.706543 6.310352 31 C 8.923596 9.356378 10.761272 9.011700 7.720727 32 H 1.094141 2.814850 2.634803 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150206 2.577937 34 H 2.768171 1.089816 2.828858 4.236815 3.133917 35 H 2.167550 4.191158 3.542738 1.090972 2.748349 36 H 2.172171 4.239804 2.696158 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718950 38 H 3.222966 2.410524 2.732880 3.787456 3.751565 39 H 3.767042 3.870678 2.131131 3.654326 4.951820 40 H 5.147832 5.092879 3.427757 5.607721 6.468715 41 H 5.633870 5.711212 3.427796 5.397228 7.034107 42 H 5.103301 2.873507 3.943807 6.408255 5.626390 43 H 4.947948 5.465521 7.199438 5.796885 3.498535 44 H 6.490812 4.462057 5.036967 7.289594 6.982590 45 H 6.362581 6.833673 8.594211 6.948813 4.863917 46 H 4.571324 5.317951 6.258481 4.576868 3.717023 47 H 8.305936 8.710408 10.422278 8.681980 6.876317 48 H 7.049436 7.600333 8.618008 6.949375 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648157 6.826298 0.000000 19 C 1.385344 2.783685 8.007253 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782365 4.309038 6.828287 4.544215 4.997707 22 C 6.662792 7.301168 1.373794 8.015704 8.567353 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925629 7.810051 1.470282 9.276383 9.178205 25 C 4.912535 4.341971 7.251145 5.585458 5.076435 26 C 9.127001 9.158037 2.511219 10.493987 10.524766 27 C 8.142676 7.608427 2.482822 9.441248 8.976466 28 C 10.326773 10.156549 3.780605 11.685645 11.535623 29 C 9.464205 8.777871 3.762844 10.745985 10.135736 30 C 10.483988 9.992001 4.273870 11.806148 11.364953 31 C 11.830757 11.211231 5.702409 13.138384 12.574326 32 H 2.737854 3.859112 4.307596 3.969871 4.826647 33 H 4.140044 4.492532 3.632656 5.471896 5.749117 34 H 2.893291 4.121991 4.799251 4.169380 5.116496 35 H 4.550598 3.846172 4.098474 5.568708 4.994151 36 H 3.347438 3.009946 5.347784 4.129439 3.849078 37 H 4.527759 4.636981 4.296849 5.489768 5.580047 38 H 4.022891 2.899624 4.939125 5.077612 4.220350 39 H 3.352806 1.084095 6.620285 3.867723 2.148173 40 H 2.152978 3.867071 8.657560 1.083442 3.411898 41 H 3.843479 2.165798 8.929874 3.401673 1.084156 42 H 3.715674 4.803217 7.103222 4.406081 5.371575 43 H 7.581589 8.340983 2.220599 8.923557 9.593704 44 H 5.798802 4.892123 7.953630 6.368397 5.533183 45 H 9.239615 9.540146 2.745860 10.611018 10.882765 46 H 7.393692 6.663151 2.671016 8.644904 8.016468 47 H 11.250682 11.179918 4.655730 12.619315 12.558668 48 H 9.812839 8.870174 4.630147 11.038686 10.193149 21 22 23 24 25 21 C 0.000000 22 C 6.876657 0.000000 23 C 5.078180 8.854900 0.000000 24 C 7.824621 2.538564 9.812299 0.000000 25 C 2.091044 7.662738 5.632866 7.947991 0.000000 26 C 8.829385 3.025449 11.106020 1.403795 9.023736 27 C 8.036928 3.778161 9.784889 1.403225 7.812277 28 C 9.876212 4.409443 12.213778 2.425971 9.857519 29 C 9.171732 4.960038 11.020403 2.426864 8.756799 30 C 10.036728 5.219097 12.180711 2.803780 9.740316 31 C 11.265936 6.624003 13.452540 4.232337 10.820574 32 H 4.950254 4.211221 4.844613 5.688424 6.038151 33 H 3.198083 3.824759 6.131997 4.665110 3.871316 34 H 2.646750 4.615213 5.107986 6.066504 4.137748 35 H 6.410843 4.871569 5.727236 4.901592 6.527969 36 H 6.153627 5.781595 4.315866 6.398561 6.582421 37 H 7.009735 4.634224 5.932765 5.355323 7.593267 38 H 3.677088 5.671028 5.124262 5.635902 3.138828 39 H 4.687610 7.285935 3.372894 7.435120 4.276384 40 H 5.058646 8.515414 2.162745 9.990328 6.336679 41 H 5.779235 9.439996 2.145544 9.850806 5.539162 42 H 1.081145 6.945190 5.176057 8.214242 3.150664 43 H 7.614912 1.080595 9.826308 2.948789 8.471256 44 H 3.136799 8.480329 6.223307 8.509502 1.081494 45 H 8.945804 2.727640 11.342266 2.165852 9.366104 46 H 7.472869 4.044678 8.889757 2.147374 7.148110 47 H 10.705018 5.068020 13.198552 3.408812 10.745009 48 H 9.528120 5.902219 11.180893 3.410001 8.893818 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141344 8.078519 7.520929 8.394568 33 H 5.708465 5.023810 6.822098 6.258396 7.064896 34 H 7.066137 6.560775 8.294008 7.866642 8.653674 35 H 6.255864 4.668969 7.193449 5.858917 7.028320 36 H 7.707182 6.350276 8.764366 7.592822 8.719444 37 H 6.542120 5.514550 7.633464 6.769517 7.737424 38 H 6.934641 5.331866 7.797826 6.407257 7.572453 39 H 8.812574 7.055139 9.703361 8.132263 9.405402 40 H 11.149432 10.262832 12.389809 11.595011 12.599715 41 H 11.223667 9.517514 12.161542 10.599230 11.882326 42 H 9.151807 8.584022 10.278382 9.774514 10.567638 43 H 2.916966 4.325222 4.253996 5.325393 5.300531 44 H 9.582615 8.226163 10.304306 9.050311 10.063796 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872975 2.146667 3.397595 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794766 0.000000 33 H 8.384849 3.251645 0.000000 34 H 10.016999 2.606215 1.778850 0.000000 35 H 8.269220 3.059450 4.266828 4.749619 0.000000 36 H 9.998124 2.496745 4.716835 4.526852 1.776020 37 H 9.044956 2.473781 4.854943 4.877592 1.774119 38 H 8.742532 4.034329 2.601247 3.460971 3.493050 39 H 10.555997 4.319704 4.530220 4.581097 3.546423 40 H 13.958626 4.494196 6.149632 4.650788 6.437647 41 H 13.028853 5.806664 6.602040 6.115928 5.556283 42 H 11.842642 4.914946 3.580115 2.546624 6.846556 43 H 6.634818 5.143027 4.667060 5.398034 5.927133 44 H 11.047569 6.969085 4.766396 5.189974 7.122487 45 H 4.580813 6.844863 5.865857 7.050671 6.737487 46 H 4.596481 5.573976 4.588264 6.089831 3.781720 47 H 2.676233 8.956400 7.684970 9.113134 8.222550 48 H 2.676185 8.049023 6.780440 8.413862 6.059034 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990480 4.822313 0.000000 39 H 3.172072 4.712612 2.411790 0.000000 40 H 4.930466 6.132236 6.056361 4.951074 0.000000 41 H 4.521867 6.288924 4.768183 2.498499 4.300607 42 H 6.420128 7.187038 4.508408 5.357717 4.702278 43 H 6.815463 5.592505 6.667478 8.347228 9.355088 44 H 7.266487 8.339002 3.662843 4.660627 7.154878 45 H 8.032698 6.783851 7.431874 9.306694 11.177767 46 H 5.499919 4.866855 4.470447 6.054672 9.518187 47 H 9.758752 8.563459 8.810101 10.753457 13.285554 48 H 7.825615 7.159736 6.524803 8.119465 11.945116 41 42 43 44 45 41 H 0.000000 42 H 6.242869 0.000000 43 H 10.485522 7.610381 0.000000 44 H 5.806682 4.167879 9.291117 0.000000 45 H 11.654236 9.146120 2.249347 10.006665 0.000000 46 H 8.509545 8.080303 4.798977 7.538857 4.298494 47 H 13.206992 11.060161 4.700282 11.197278 2.451451 48 H 10.551837 10.217395 6.348167 9.072762 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741429 0.0622861 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2517395472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 3474 3237. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1449 725. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000377 -0.000003137 -0.000002166 2 9 0.000000309 -0.000002303 -0.000000779 3 9 -0.000000114 0.000001436 -0.000000205 4 8 -0.000000129 0.000001418 0.000000550 5 7 0.000000018 -0.000001116 0.000003071 6 7 0.000000162 -0.000000239 -0.000001358 7 7 -0.000000076 0.000000414 0.000003495 8 7 0.000000095 -0.000001242 0.000005220 9 7 -0.000000242 0.000002441 -0.000000028 10 6 0.000000034 0.000000051 0.000000093 11 6 0.000000079 -0.000000365 -0.000001665 12 6 0.000000133 -0.000001376 0.000001308 13 6 -0.000000030 0.000000467 -0.000000086 14 6 -0.000000014 0.000001048 -0.000002896 15 6 0.000000242 -0.000001089 -0.000001544 16 6 -0.000000059 -0.000000834 -0.000000273 17 6 -0.000000300 0.000001988 0.000000253 18 6 0.000000042 -0.000001171 -0.000001511 19 6 0.000000159 -0.000000449 -0.000000481 20 6 -0.000000369 0.000002323 0.000000318 21 6 -0.000000093 -0.000001673 0.000003849 22 6 0.000000474 -0.000002857 -0.000001835 23 6 -0.000000101 0.000001158 -0.000000265 24 6 0.000000154 -0.000000452 -0.000001116 25 6 -0.000000371 0.000000309 0.000005292 26 6 0.000000239 -0.000001366 -0.000001252 27 6 -0.000000107 0.000001249 -0.000000852 28 6 0.000000076 -0.000000645 -0.000000943 29 6 -0.000000193 0.000001948 -0.000000386 30 6 -0.000000015 0.000001084 -0.000000666 31 6 -0.000000393 0.000001725 -0.000000153 32 1 0.000000233 -0.000001339 -0.000002128 33 1 0.000000146 -0.000001484 0.000001428 34 1 0.000000245 -0.000002506 0.000000893 35 1 -0.000000152 0.000002086 -0.000002436 36 1 -0.000000084 0.000001591 -0.000002905 37 1 0.000000046 0.000000744 -0.000004090 38 1 -0.000000287 0.000001593 0.000001820 39 1 -0.000000340 0.000002943 0.000000650 40 1 0.000000193 -0.000001434 -0.000000841 41 1 -0.000000438 0.000003579 0.000000526 42 1 0.000000261 -0.000003018 0.000003419 43 1 0.000000543 -0.000003826 -0.000001994 44 1 -0.000000337 0.000001151 0.000006069 45 1 0.000000379 -0.000002651 -0.000001596 46 1 -0.000000195 0.000001921 -0.000000627 47 1 0.000000197 -0.000001352 -0.000001052 48 1 -0.000000398 0.000003259 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006069 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000036 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 115 DE= 2.41D-11 DEPred=-3.19D-12 R=-7.55D+00 Trust test=-7.55D+00 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00045 0.00201 0.00315 0.00362 0.00498 Eigenvalues --- 0.00540 0.01000 0.01232 0.01370 0.01491 Eigenvalues --- 0.01751 0.01811 0.01857 0.01955 0.02061 Eigenvalues --- 0.02108 0.02130 0.02152 0.02164 0.02168 Eigenvalues --- 0.02182 0.02192 0.02197 0.02227 0.02237 Eigenvalues --- 0.02248 0.02261 0.02268 0.02295 0.02327 Eigenvalues --- 0.02453 0.02505 0.02961 0.03767 0.04199 Eigenvalues --- 0.04771 0.04922 0.05159 0.05542 0.05598 Eigenvalues --- 0.05668 0.05871 0.06063 0.06331 0.06753 Eigenvalues --- 0.06854 0.07971 0.08999 0.09278 0.12401 Eigenvalues --- 0.13456 0.14742 0.15028 0.15839 0.15934 Eigenvalues --- 0.15966 0.15999 0.16007 0.16009 0.16012 Eigenvalues --- 0.16062 0.16128 0.16282 0.16414 0.17191 Eigenvalues --- 0.17835 0.18584 0.19766 0.20628 0.21708 Eigenvalues --- 0.22407 0.22513 0.22973 0.23460 0.23899 Eigenvalues --- 0.23987 0.24245 0.24597 0.24814 0.24975 Eigenvalues --- 0.25111 0.25821 0.26067 0.26252 0.27239 Eigenvalues --- 0.27674 0.28902 0.29385 0.30601 0.31703 Eigenvalues --- 0.32129 0.32957 0.33319 0.34424 0.34466 Eigenvalues --- 0.34514 0.34637 0.34696 0.34829 0.35245 Eigenvalues --- 0.35392 0.35401 0.35446 0.35484 0.35527 Eigenvalues --- 0.35607 0.35654 0.35903 0.36034 0.36288 Eigenvalues --- 0.37960 0.40736 0.41417 0.41785 0.42214 Eigenvalues --- 0.42872 0.43202 0.44831 0.45154 0.45418 Eigenvalues --- 0.46340 0.46994 0.47201 0.47537 0.47596 Eigenvalues --- 0.47710 0.48574 0.49761 0.51056 0.51808 Eigenvalues --- 0.53125 0.54625 0.55641 0.56436 0.60943 Eigenvalues --- 0.62102 0.65068 1.25394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.84518619D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.53611867D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 0.00000 0.00000 0.00000 0.00000 1.90527 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89932 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 -0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 -0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 -0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 0.00000 0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72555 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 -0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00001 0.00001 -0.98121 D11 1.10597 0.00000 0.00000 0.00001 0.00001 1.10597 D12 -3.11946 0.00000 0.00000 0.00001 0.00001 -3.11945 D13 2.12778 0.00000 0.00000 0.00001 0.00001 2.12778 D14 -2.06823 0.00000 0.00000 0.00001 0.00001 -2.06822 D15 -0.01047 0.00000 0.00000 0.00001 0.00001 -0.01046 D16 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00001 0.00001 -3.13711 D24 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00001 0.00001 -0.92453 D31 1.24659 0.00000 0.00000 0.00001 0.00001 1.24660 D32 -2.98885 0.00000 0.00000 0.00001 0.00001 -2.98884 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82351 0.00000 0.00000 0.00001 0.00001 -0.82350 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22424 D36 1.17166 0.00000 0.00000 0.00001 0.00001 1.17168 D37 -2.94039 0.00000 0.00000 0.00001 0.00001 -2.94038 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89264 D39 1.15748 0.00000 0.00000 -0.00000 -0.00000 1.15748 D40 -0.92716 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09942 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01310 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00001 0.00001 1.12786 D55 -0.97541 -0.00000 0.00000 0.00001 0.00001 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00001 0.00001 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00001 0.00001 -3.11782 D61 1.06210 0.00000 0.00000 0.00001 0.00001 1.06210 D62 -1.02574 0.00000 0.00000 0.00001 0.00001 -1.02573 D63 1.92717 0.00000 0.00000 0.00003 0.00003 1.92720 D64 -1.24576 0.00000 0.00000 0.00003 0.00003 -1.24573 D65 -2.17268 0.00000 0.00000 0.00003 0.00003 -2.17264 D66 0.93758 0.00000 0.00000 0.00003 0.00003 0.93761 D67 -0.11053 0.00000 0.00000 0.00003 0.00003 -0.11050 D68 2.99973 0.00000 0.00000 0.00003 0.00003 2.99976 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 -0.00000 0.00000 -0.00001 -0.00001 -3.14054 D88 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12053 -0.00000 0.00000 0.00003 0.00003 -3.12050 D90 0.02138 0.00000 0.00000 0.00003 0.00003 0.02141 D91 0.01994 0.00000 0.00000 0.00003 0.00003 0.01998 D92 -3.12133 0.00000 0.00000 0.00004 0.00004 -3.12130 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 0.00199 0.00000 0.00000 0.00001 0.00001 0.00199 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D107 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-9.415263D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751641 -1.713829 2.562420 2 9 0 -3.569242 -1.143938 1.731363 3 9 0 -7.010184 -1.112375 -1.438967 4 8 0 -0.873668 0.291243 -1.258034 5 7 0 -2.131441 2.040655 0.731669 6 7 0 1.550465 -1.017454 0.229474 7 7 0 -1.824174 2.743491 -0.380996 8 7 0 -3.485695 3.761336 0.752617 9 7 0 8.661913 0.927623 -1.670984 10 6 0 -1.561453 -0.209451 -0.138610 11 6 0 -0.886591 -1.561886 0.255933 12 6 0 -1.438682 0.801547 1.026217 13 6 0 -3.038262 -0.457419 -0.476341 14 6 0 -0.805202 -2.513063 -0.941179 15 6 0 0.478578 -1.382915 0.865904 16 6 0 -3.968997 -0.908049 0.461442 17 6 0 -3.519372 -0.241682 -1.770109 18 6 0 2.652339 -0.968174 1.054879 19 6 0 -5.304115 -1.135588 0.170131 20 6 0 -4.850942 -0.455919 -2.113833 21 6 0 -3.122923 2.659246 1.391435 22 6 0 2.404347 -1.315451 2.360716 23 6 0 -5.722307 -0.899851 -1.131270 24 6 0 3.949157 -0.565488 0.491110 25 6 0 -2.666612 3.762958 -0.324975 26 6 0 5.113454 -0.519719 1.274025 27 6 0 4.034970 -0.215376 -0.865025 28 6 0 6.325586 -0.136994 0.724159 29 6 0 5.242150 0.168966 -1.426810 30 6 0 6.397458 0.210569 -0.633496 31 6 0 7.645499 0.605763 -1.205329 32 1 0 -1.526752 -2.011925 1.020658 33 1 0 -0.380775 1.026742 1.183392 34 1 0 -1.859942 0.400837 1.947993 35 1 0 -0.152254 -2.099690 -1.711244 36 1 0 -1.796769 -2.677407 -1.370570 37 1 0 -0.403636 -3.479078 -0.624231 38 1 0 -1.072800 1.246434 -1.314474 39 1 0 -2.815698 0.097110 -2.521990 40 1 0 -5.988985 -1.483982 0.933951 41 1 0 -5.210766 -0.284946 -3.122143 42 1 0 -3.536247 2.282182 2.316562 43 1 0 3.087456 -1.360567 3.196785 44 1 0 -2.681005 4.529523 -1.087734 45 1 0 5.079876 -0.786009 2.325166 46 1 0 3.137056 -0.249088 -1.471440 47 1 0 7.218668 -0.105781 1.339026 48 1 0 5.296472 0.437685 -2.476465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753215 4.678896 0.000000 4 O 4.610619 4.273448 6.297596 0.000000 5 N 5.075427 3.634321 6.201241 2.932807 0.000000 6 N 2.562361 5.336954 8.722237 3.130781 4.812553 7 N 5.930111 4.755988 6.548412 2.772396 1.351449 8 N 7.155965 5.002663 6.401416 4.786121 2.189792 9 N 9.352613 12.863455 15.806013 9.565709 11.113418 10 C 3.861233 2.898496 5.674052 1.406006 2.478961 11 C 2.833155 3.090015 6.369705 2.392980 3.841130 12 C 3.672132 2.970089 6.386068 2.407791 1.449849 13 C 5.017569 2.372173 4.139056 2.420126 2.919244 14 C 3.916343 4.081287 6.380559 2.822980 5.029282 15 C 1.749923 4.146201 7.840101 3.023655 4.307093 16 C 5.229513 1.352089 3.591953 3.738444 3.484894 17 C 6.259359 3.616193 3.612967 2.746995 3.659824 18 C 2.537978 6.260719 9.980202 4.400957 5.660571 19 C 6.536787 2.333944 2.345295 4.868713 4.524345 20 C 7.405310 4.111162 2.355570 4.136345 4.661057 21 C 5.958794 3.844341 6.111228 4.205506 1.342007 22 C 1.711966 6.009100 10.154419 5.140253 5.872871 23 C 7.497861 3.590256 1.341071 4.994405 5.001144 24 C 3.979085 7.641935 11.141429 5.201262 6.619934 25 C 7.072248 5.396378 6.623932 4.017220 2.090271 26 C 4.702262 8.717111 12.437611 6.550924 7.703127 27 C 4.977247 8.088727 11.096371 4.950338 6.757495 28 C 6.077374 9.996801 13.545230 7.479420 8.732898 29 C 6.294723 9.451900 12.319159 6.119368 7.907724 30 C 6.767010 10.332587 13.496809 7.298344 8.829214 31 C 8.191563 11.724164 14.757901 8.525133 10.069728 32 H 2.767122 2.330294 6.076757 3.305077 4.107623 33 H 3.270292 3.895953 7.443229 2.597011 2.072898 34 H 3.416094 2.314080 6.347150 3.356093 2.059650 35 H 4.385216 4.943765 6.933984 2.538187 5.198794 36 H 4.784484 3.887824 5.443685 3.110895 5.176053 37 H 3.821716 4.585058 7.064811 3.852006 5.940642 38 H 5.207883 4.606867 6.389993 0.977358 2.436844 39 H 6.469669 4.494334 4.497723 2.325242 3.851217 40 H 6.938356 2.570340 2.609919 5.841463 5.229209 41 H 8.360996 5.195092 2.599159 4.755767 5.453671 42 H 5.866390 3.475895 6.139646 4.881691 2.131596 43 H 2.446068 6.819533 11.113692 6.185822 6.699403 44 H 8.005380 6.397220 7.120124 4.610693 3.131567 45 H 4.432918 8.676864 12.666680 7.031677 7.907741 46 H 4.909958 7.485528 10.183948 4.052580 6.152534 47 H 6.775319 10.844848 14.532403 8.508128 9.612524 48 H 7.118627 9.940233 12.447203 6.290996 8.248365 6 7 8 9 10 6 N 0.000000 7 N 5.089752 0.000000 8 N 6.962287 2.254271 0.000000 9 N 7.613655 10.720050 12.707012 0.000000 10 C 3.236108 2.974498 4.501571 10.399919 0.000000 11 C 2.497268 4.452080 5.944639 10.054083 1.562109 12 C 3.588673 2.428991 3.609082 10.455277 1.547260 13 C 4.676348 3.424752 4.416835 11.842280 1.535094 14 C 3.025961 5.383630 7.030084 10.099366 2.553950 15 C 1.299056 4.887193 6.495508 8.873632 2.558866 16 C 5.525417 4.317836 4.703352 12.940510 2.577667 17 C 5.504853 3.703322 4.731748 12.237680 2.548779 18 C 1.377625 5.989772 7.754682 6.865810 4.444787 19 C 6.855855 5.240322 5.256025 14.237151 3.867889 20 C 6.839914 4.732893 5.278796 13.590715 3.844865 21 C 6.058782 2.198945 1.324499 12.298751 3.606750 22 C 2.315191 6.470888 7.940551 7.774517 4.816372 23 C 7.399911 5.388163 5.502557 14.509884 4.332982 24 C 2.454883 6.711279 8.606209 5.395748 5.557890 25 C 6.398711 1.323689 1.353552 11.755269 4.127486 26 C 3.746160 7.843362 9.620014 4.833160 6.829802 27 C 2.830905 6.581698 8.659758 4.833696 5.643374 28 C 4.880748 8.714193 10.557416 3.511202 7.934419 29 C 4.216563 7.593079 9.686605 3.511404 6.934817 30 C 5.074061 8.606666 10.592732 2.591969 7.985337 31 C 6.468611 9.742901 11.734338 1.163411 9.304323 32 H 3.329295 4.966595 6.102446 10.940510 2.143366 33 H 2.969577 2.734582 4.159820 9.483010 2.160987 34 H 4.073787 3.303558 3.919816 11.139296 2.194416 35 H 2.799441 5.293513 7.178724 9.319644 2.834083 36 H 4.064426 5.510549 6.986975 11.066639 2.768376 37 H 3.256826 6.387288 7.988641 10.134045 3.502403 38 H 3.793479 1.917583 4.052118 9.746454 1.934177 39 H 5.279790 3.545462 4.959687 11.539042 2.710647 40 H 7.586649 6.078343 5.814869 15.074824 4.730523 41 H 7.581830 5.306064 5.861914 14.000978 4.714303 42 H 6.412346 3.228129 2.153225 12.904668 4.016953 43 H 3.359316 7.332662 8.684134 7.746325 5.836291 44 H 7.099953 2.103223 2.150471 11.915354 4.961058 45 H 4.111233 8.212588 9.824473 5.633536 7.107030 46 H 2.449645 5.895626 8.055480 5.652301 4.884055 47 H 5.847288 9.635862 11.396573 3.494429 8.904195 48 H 4.844801 7.772473 9.929757 3.495001 7.274303 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906224 3.070555 0.000000 15 C 1.505916 2.910922 3.876381 2.488147 0.000000 16 C 3.157683 3.105508 1.395984 3.814841 4.491103 17 C 3.574818 3.638274 1.397084 3.634971 4.922864 18 C 3.676253 4.457487 5.915104 4.280832 2.221027 19 C 4.438875 4.407600 2.451923 4.834529 5.829649 20 C 4.749214 4.804649 2.442783 4.687747 6.175916 21 C 4.910041 2.533988 3.634468 6.129087 5.439307 22 C 3.914219 4.586005 6.197347 4.757940 2.438770 23 C 5.074128 5.089101 2.797995 5.178466 6.532461 24 C 4.942932 5.584258 7.054904 5.333707 3.585189 25 C 5.644457 3.479007 4.239412 6.575181 6.147392 26 C 6.174396 6.688621 8.337754 6.626541 4.732203 27 C 5.224117 5.879779 7.088038 5.358398 4.123977 28 C 7.366482 7.826619 9.445926 7.698519 5.979959 29 C 6.587028 7.145000 8.358288 6.633218 5.509673 30 C 7.549176 8.031750 9.460641 7.706565 6.310351 31 C 8.923595 9.356307 10.761251 9.011725 7.720725 32 H 1.094141 2.814855 2.634798 2.149553 2.107356 33 H 2.795894 1.092971 3.466942 4.150200 2.577932 34 H 2.768169 1.089816 2.828859 4.236816 3.133906 35 H 2.167550 4.191154 3.542751 1.090972 2.748347 36 H 2.172171 4.239804 2.696164 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718952 38 H 3.222967 2.410525 2.732878 3.787450 3.751573 39 H 3.767038 3.870681 2.131130 3.654321 4.951823 40 H 5.147835 5.092878 3.427757 5.607738 6.468711 41 H 5.633868 5.711215 3.427796 5.397231 7.034109 42 H 5.103305 2.873507 3.943819 6.408265 5.626381 43 H 4.947948 5.465532 7.199442 5.796877 3.498536 44 H 6.490811 4.462057 5.036965 7.289591 6.982592 45 H 6.362581 6.833682 8.594218 6.948804 4.863917 46 H 4.571323 5.317848 6.258449 4.576916 3.717021 47 H 8.305935 8.710386 10.422276 8.681983 6.876317 48 H 7.049436 7.600229 8.617975 6.949420 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648148 6.826300 0.000000 19 C 1.385343 2.783685 8.007245 0.000000 20 C 2.759401 1.391805 8.161027 2.425656 0.000000 21 C 3.782370 4.309051 6.828257 4.544221 4.997721 22 C 6.662787 7.301174 1.373794 8.015697 8.567357 23 C 2.368734 2.386257 8.655555 1.387120 1.386284 24 C 7.925616 7.810051 1.470282 9.276372 9.178206 25 C 4.912531 4.341977 7.251127 5.585454 5.076440 26 C 9.126993 9.158043 2.511219 10.493980 10.524772 27 C 8.142653 7.608414 2.482822 9.441231 8.976459 28 C 10.326760 10.156551 3.780605 11.685635 11.535627 29 C 9.464179 8.777857 3.762843 10.745966 10.135728 30 C 10.483968 9.991994 4.273869 11.806132 11.364951 31 C 11.830734 11.211222 5.702408 13.138367 12.574322 32 H 2.737850 3.859103 4.307596 3.969866 4.826637 33 H 4.140043 4.492534 3.632628 5.471895 5.749119 34 H 2.893290 4.121993 4.799221 4.169379 5.116498 35 H 4.550616 3.846186 4.098476 5.568729 4.994169 36 H 3.347458 3.009942 5.347789 4.129461 3.849081 37 H 4.527766 4.636979 4.296864 5.489776 5.580047 38 H 4.022888 2.899622 4.939128 5.077608 4.220348 39 H 3.352806 1.084095 6.620291 3.867722 2.148174 40 H 2.152978 3.867071 8.657550 1.083442 3.411898 41 H 3.843479 2.165798 8.929879 3.401673 1.084156 42 H 3.715685 4.803234 7.103186 4.406095 5.371595 43 H 7.581583 8.340991 2.220599 8.923548 9.593707 44 H 5.798797 4.892126 7.953617 6.368391 5.533185 45 H 9.239614 9.540160 2.745860 10.611016 10.882776 46 H 7.393662 6.663130 2.671015 8.644883 8.016455 47 H 11.250673 11.179924 4.655730 12.619307 12.558675 48 H 9.812808 8.870151 4.630147 11.038663 10.193136 21 22 23 24 25 21 C 0.000000 22 C 6.876659 0.000000 23 C 5.078191 8.854897 0.000000 24 C 7.824565 2.538564 9.812296 0.000000 25 C 2.091044 7.662754 5.632866 7.947946 0.000000 26 C 8.829355 3.025449 11.106020 1.403794 9.023722 27 C 8.036821 3.778160 9.784879 1.403226 7.812170 28 C 9.876160 4.409444 12.213775 2.425970 9.857481 29 C 9.171611 4.960037 11.020392 2.426864 8.756674 30 C 10.036634 5.219097 12.180703 2.803779 9.740227 31 C 11.265828 6.624002 13.452531 4.232337 10.820468 32 H 4.950260 4.211219 4.844604 5.688425 6.038152 33 H 3.198081 3.824770 6.131997 4.665058 3.871318 34 H 2.646750 4.615208 5.107987 6.066459 4.137748 35 H 6.410847 4.871560 5.727258 4.901603 6.527969 36 H 6.153635 5.781591 4.315881 6.398572 6.582417 37 H 7.009739 4.634216 5.932770 5.355352 7.593266 38 H 3.677090 5.671052 5.124259 5.635889 3.138828 39 H 4.687624 7.285946 3.372894 7.435124 4.276394 40 H 5.058650 8.515403 2.162745 9.990316 6.336674 41 H 5.779251 9.440002 2.145544 9.850812 5.539169 42 H 1.081145 6.945183 5.176075 8.214181 3.150664 43 H 7.614919 1.080595 9.826305 2.948789 8.471281 44 H 3.136798 8.480350 6.223304 8.509462 1.081494 45 H 8.945812 2.727642 11.342270 2.165853 9.366132 46 H 7.472737 4.044676 8.889743 2.147374 7.147969 47 H 10.704981 5.068021 13.198552 3.408811 10.744990 48 H 9.527969 5.902218 11.180878 3.410001 8.893652 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789009 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141346 8.078520 7.520932 8.394570 33 H 5.708442 5.023711 6.822056 6.258292 7.064819 34 H 7.066110 6.560699 8.293967 7.866561 8.653609 35 H 6.255863 4.669001 7.193453 5.858950 7.028340 36 H 7.707184 6.350303 8.764373 7.592851 8.719463 37 H 6.542130 5.514613 7.633486 6.769583 7.737471 38 H 6.934649 5.331811 7.797821 6.407195 7.572417 39 H 8.812585 7.055128 9.703368 8.132250 9.405399 40 H 11.149422 10.262814 12.389796 11.594992 12.599697 41 H 11.223677 9.517513 12.161552 10.599228 11.882330 42 H 9.151768 8.583916 10.278322 9.774394 10.567541 43 H 2.916967 4.325222 4.253997 5.325393 5.300531 44 H 9.582606 8.226056 10.304272 9.050184 10.063707 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384765 3.251652 0.000000 34 H 10.016928 2.606221 1.778850 0.000000 35 H 8.269242 3.059450 4.266816 4.749616 0.000000 36 H 9.998146 2.496747 4.716830 4.526858 1.776020 37 H 9.045008 2.473779 4.854939 4.877592 1.774120 38 H 8.742488 4.034329 2.601249 3.460971 3.493047 39 H 10.555991 4.319695 4.530222 4.581099 3.546431 40 H 13.958607 4.494193 6.149632 4.650787 6.437669 41 H 13.028856 5.806653 6.602043 6.115931 5.556301 42 H 11.842531 4.914956 3.580113 2.546625 6.846564 43 H 6.634818 5.143026 4.667079 5.398034 5.927122 44 H 11.047462 6.969085 4.766397 5.189974 7.122486 45 H 4.580812 6.844863 5.865870 7.050669 6.737473 46 H 4.596481 5.573979 4.588137 6.089738 3.781771 47 H 2.676233 8.956401 7.684945 9.113104 8.222549 48 H 2.676185 8.049026 6.780315 8.413765 6.059079 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990465 4.822310 0.000000 39 H 3.172055 4.712605 2.411790 0.000000 40 H 4.930493 6.132248 6.056357 4.951074 0.000000 41 H 4.521864 6.288922 4.768181 2.498500 4.300606 42 H 6.420144 7.187045 4.508411 5.357734 4.702289 43 H 6.815457 5.592493 6.667507 8.347241 9.355076 44 H 7.266479 8.339000 3.662841 4.660634 7.154870 45 H 8.032689 6.783839 7.431906 9.306713 11.177761 46 H 5.499958 4.866939 4.470359 6.054650 9.518166 47 H 9.758754 8.563471 8.810108 10.753470 13.285542 48 H 7.825654 7.159820 6.524716 8.119443 11.945094 41 42 43 44 45 41 H 0.000000 42 H 6.242890 0.000000 43 H 10.485529 7.610378 0.000000 44 H 5.806687 4.167878 9.291147 0.000000 45 H 11.654251 9.146116 2.249350 10.006700 0.000000 46 H 8.509538 8.080176 4.798976 7.538712 4.298494 47 H 13.207004 11.060115 4.700284 11.197265 2.451451 48 H 10.551831 10.217250 6.348166 9.072588 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741421 0.0622866 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2528171378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2784. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1345 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3500 3284. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000589 -0.000003169 -0.000001988 2 9 0.000000303 -0.000002329 -0.000000712 3 9 -0.000000217 0.000001434 -0.000000269 4 8 -0.000000287 0.000001568 0.000000681 5 7 -0.000000088 -0.000000899 0.000002859 6 7 -0.000000064 -0.000000247 -0.000001385 7 7 -0.000000254 0.000000327 0.000004017 8 7 -0.000000241 -0.000001011 0.000005361 9 7 -0.000000296 0.000002386 0.000000007 10 6 -0.000000096 0.000000112 0.000000072 11 6 0.000000144 -0.000000405 -0.000001706 12 6 0.000000112 -0.000001375 0.000001301 13 6 -0.000000062 0.000000365 0.000000159 14 6 -0.000000044 0.000001184 -0.000002793 15 6 0.000000088 -0.000001010 -0.000001830 16 6 0.000000315 -0.000000657 -0.000000722 17 6 -0.000000177 0.000002004 0.000000436 18 6 0.000000448 -0.000001258 -0.000001360 19 6 -0.000000068 -0.000000494 -0.000000580 20 6 -0.000000174 0.000002407 0.000000181 21 6 0.000000296 -0.000002077 0.000003799 22 6 0.000000266 -0.000002753 -0.000001866 23 6 -0.000000164 0.000001028 0.000000056 24 6 -0.000000007 -0.000000457 -0.000001223 25 6 -0.000000024 0.000000208 0.000004868 26 6 0.000000179 -0.000001356 -0.000001272 27 6 -0.000000123 0.000001176 -0.000000583 28 6 0.000000174 -0.000000575 -0.000001118 29 6 -0.000000160 0.000001972 -0.000000469 30 6 -0.000000131 0.000001002 -0.000000444 31 6 -0.000000145 0.000001826 -0.000000301 32 1 0.000000243 -0.000001362 -0.000002137 33 1 0.000000106 -0.000001507 0.000001437 34 1 0.000000296 -0.000002482 0.000000853 35 1 -0.000000168 0.000002042 -0.000002446 36 1 -0.000000075 0.000001563 -0.000002919 37 1 0.000000087 0.000000692 -0.000004115 38 1 -0.000000197 0.000001477 0.000001780 39 1 -0.000000416 0.000002959 0.000000633 40 1 0.000000220 -0.000001439 -0.000000833 41 1 -0.000000450 0.000003582 0.000000515 42 1 0.000000225 -0.000003036 0.000003416 43 1 0.000000494 -0.000003801 -0.000002016 44 1 -0.000000389 0.000001255 0.000006065 45 1 0.000000359 -0.000002660 -0.000001566 46 1 -0.000000226 0.000001907 -0.000000679 47 1 0.000000173 -0.000001348 -0.000001073 48 1 -0.000000373 0.000003229 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006065 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000050 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 116 DE= 2.50D-11 DEPred=-9.42D-12 R=-2.66D+00 Trust test=-2.66D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00037 0.00196 0.00315 0.00360 0.00502 Eigenvalues --- 0.00541 0.01000 0.01230 0.01372 0.01491 Eigenvalues --- 0.01751 0.01812 0.01865 0.01955 0.02061 Eigenvalues --- 0.02108 0.02130 0.02152 0.02165 0.02168 Eigenvalues --- 0.02183 0.02193 0.02197 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02295 0.02327 Eigenvalues --- 0.02453 0.02505 0.02964 0.03770 0.04275 Eigenvalues --- 0.04773 0.04927 0.05183 0.05550 0.05601 Eigenvalues --- 0.05668 0.05883 0.06063 0.06333 0.06755 Eigenvalues --- 0.06858 0.07977 0.08995 0.09282 0.12416 Eigenvalues --- 0.13439 0.14772 0.15024 0.15834 0.15936 Eigenvalues --- 0.15969 0.15999 0.16007 0.16009 0.16012 Eigenvalues --- 0.16063 0.16128 0.16278 0.16412 0.17190 Eigenvalues --- 0.17844 0.18604 0.19800 0.20613 0.21707 Eigenvalues --- 0.22413 0.22534 0.22998 0.23480 0.23913 Eigenvalues --- 0.23986 0.24246 0.24596 0.24821 0.24975 Eigenvalues --- 0.25111 0.25821 0.26078 0.26239 0.27229 Eigenvalues --- 0.27686 0.28906 0.29392 0.30635 0.31707 Eigenvalues --- 0.32106 0.32964 0.33329 0.34423 0.34468 Eigenvalues --- 0.34514 0.34639 0.34705 0.34831 0.35249 Eigenvalues --- 0.35393 0.35401 0.35447 0.35485 0.35527 Eigenvalues --- 0.35607 0.35652 0.35907 0.36036 0.36297 Eigenvalues --- 0.37839 0.40764 0.41467 0.41832 0.42219 Eigenvalues --- 0.42873 0.43198 0.44820 0.45132 0.45437 Eigenvalues --- 0.46338 0.46977 0.47210 0.47537 0.47590 Eigenvalues --- 0.47707 0.48569 0.49755 0.50929 0.51828 Eigenvalues --- 0.53108 0.54593 0.55656 0.56437 0.60965 Eigenvalues --- 0.62107 0.65122 1.25399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-4.25791552D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22513 0.77487 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 -0.00000 0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 -0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 -0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 -0.00000 0.00000 2.69958 A1 1.56321 0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 -0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 0.00000 -0.00000 1.79182 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90486 0.00000 -0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 -0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 -0.00000 -0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 -0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 0.00000 1.94532 A26 1.90527 -0.00000 -0.00000 0.00000 -0.00000 1.90527 A27 2.14809 0.00000 0.00000 -0.00000 0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89932 -0.00000 -0.00000 0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 0.00000 -0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12541 0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 0.00000 0.00000 2.10215 A71 2.07100 0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80482 0.00000 0.00000 -0.00000 0.00000 -2.80482 D6 -0.72556 -0.00000 0.00000 -0.00000 0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00001 0.00000 -0.00000 2.12778 D14 -2.06822 -0.00000 -0.00001 0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00001 0.00000 -0.00000 -0.01046 D16 -0.00372 0.00000 -0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 -0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 -0.00000 0.00000 0.03299 D20 -0.00835 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 0.00000 -0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 -0.00000 -0.00000 0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00001 0.00000 -0.00000 -0.92453 D31 1.24660 -0.00000 -0.00001 0.00001 -0.00000 1.24660 D32 -2.98884 -0.00000 -0.00001 0.00000 -0.00000 -2.98885 D33 -2.99463 -0.00000 -0.00001 0.00000 -0.00000 -2.99463 D34 -0.82350 -0.00000 -0.00001 0.00001 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00001 0.00000 -0.00000 1.22424 D36 1.17168 -0.00000 -0.00001 0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 -0.00001 0.00000 -0.00000 -2.94038 D38 -0.89264 -0.00000 -0.00001 0.00000 -0.00000 -0.89264 D39 1.15748 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09942 -0.00000 -0.00000 0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 0.00000 -0.00000 1.12354 D51 -2.01309 -0.00000 -0.00000 0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 -0.00000 0.00000 -0.00000 -0.98932 D53 2.15723 -0.00000 -0.00000 0.00000 -0.00000 2.15723 D54 1.12786 -0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 -0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06324 -0.00000 -0.00000 0.00000 -0.00000 -3.06324 D57 -1.07252 0.00000 -0.00000 0.00000 -0.00000 -1.07252 D58 3.10739 0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 -0.00000 0.00000 -0.00000 -1.02573 D63 1.92720 -0.00000 -0.00002 0.00001 -0.00002 1.92719 D64 -1.24573 -0.00000 -0.00002 0.00001 -0.00001 -1.24574 D65 -2.17264 -0.00000 -0.00003 0.00001 -0.00002 -2.17266 D66 0.93761 -0.00000 -0.00002 0.00001 -0.00001 0.93760 D67 -0.11050 -0.00000 -0.00002 0.00001 -0.00001 -0.11051 D68 2.99976 -0.00000 -0.00002 0.00001 -0.00001 2.99974 D69 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 0.00000 0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 0.00000 0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13867 0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00001 -0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12050 -0.00000 -0.00002 -0.00001 -0.00003 -3.12054 D90 0.02141 -0.00000 -0.00002 -0.00001 -0.00003 0.02138 D91 0.01998 -0.00000 -0.00003 -0.00001 -0.00004 0.01994 D92 -3.12130 -0.00000 -0.00003 -0.00001 -0.00004 -3.12133 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 -0.00000 -0.00000 -0.00001 0.00199 D103 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00063 0.00000 0.00000 -0.00000 0.00000 0.00064 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.882558D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751641 -1.713805 2.562420 2 9 0 -3.569245 -1.143955 1.731353 3 9 0 -7.010178 -1.112381 -1.438986 4 8 0 -0.873668 0.291262 -1.258023 5 7 0 -2.131457 2.040654 0.731688 6 7 0 1.550469 -1.017450 0.229469 7 7 0 -1.824189 2.743500 -0.380969 8 7 0 -3.485722 3.761327 0.752643 9 7 0 8.661930 0.927574 -1.670998 10 6 0 -1.561455 -0.209443 -0.138605 11 6 0 -0.886588 -1.561878 0.255930 12 6 0 -1.438693 0.801547 1.026230 13 6 0 -3.038262 -0.457415 -0.476343 14 6 0 -0.805195 -2.513048 -0.941188 15 6 0 0.478581 -1.382905 0.865901 16 6 0 -3.968997 -0.908057 0.461434 17 6 0 -3.519369 -0.241669 -1.770110 18 6 0 2.652342 -0.968163 1.054876 19 6 0 -5.304113 -1.135600 0.170117 20 6 0 -4.850936 -0.455910 -2.113840 21 6 0 -3.122946 2.659233 1.391455 22 6 0 2.404348 -1.315429 2.360715 23 6 0 -5.722303 -0.899854 -1.131284 24 6 0 3.949162 -0.565487 0.491105 25 6 0 -2.666633 3.762962 -0.324944 26 6 0 5.113450 -0.519675 1.274032 27 6 0 4.034987 -0.215428 -0.865042 28 6 0 6.325585 -0.136962 0.724163 29 6 0 5.242170 0.168901 -1.426830 30 6 0 6.397469 0.210545 -0.633505 31 6 0 7.645513 0.605725 -1.205341 32 1 0 -1.526746 -2.011923 1.020652 33 1 0 -0.380787 1.026746 1.183409 34 1 0 -1.859953 0.400829 1.948002 35 1 0 -0.152250 -2.099667 -1.711251 36 1 0 -1.796762 -2.677395 -1.370578 37 1 0 -0.403624 -3.479062 -0.624245 38 1 0 -1.072804 1.246453 -1.314457 39 1 0 -2.815694 0.097133 -2.521986 40 1 0 -5.988984 -1.484004 0.933932 41 1 0 -5.210758 -0.284929 -3.122150 42 1 0 -3.536272 2.282159 2.316577 43 1 0 3.087456 -1.360541 3.196786 44 1 0 -2.681027 4.529533 -1.087697 45 1 0 5.079862 -0.785920 2.325183 46 1 0 3.137080 -0.249171 -1.471466 47 1 0 7.218660 -0.105716 1.339039 48 1 0 5.296501 0.437577 -2.476495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753217 4.678896 0.000000 4 O 4.610609 4.273448 6.297596 0.000000 5 N 5.075411 3.634322 6.201240 2.932807 0.000000 6 N 2.562361 5.336959 8.722238 3.130783 4.812567 7 N 5.930094 4.755990 6.548412 2.772397 1.351449 8 N 7.155949 5.002663 6.401411 4.786121 2.189792 9 N 9.352613 12.863470 15.806018 9.565723 11.113462 10 C 3.861225 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369705 2.392980 3.841130 12 C 3.672117 2.970090 6.386067 2.407791 1.449849 13 C 5.017565 2.372173 4.139056 2.420126 2.919243 14 C 3.916350 4.081282 6.380555 2.822982 5.029282 15 C 1.749924 4.146203 7.840102 3.023652 4.307095 16 C 5.229512 1.352089 3.591953 3.738444 3.484894 17 C 6.259356 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260725 9.980203 4.400955 5.660580 19 C 6.536788 2.333944 2.345295 4.868713 4.524345 20 C 7.405308 4.111162 2.355570 4.136345 4.661055 21 C 5.958779 3.844341 6.111223 4.205505 1.342007 22 C 1.711966 6.009103 10.154421 5.140245 5.872865 23 C 7.497861 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641943 11.141431 5.201265 6.619953 25 C 7.072231 5.396379 6.623930 4.017220 2.090271 26 C 4.702262 8.717113 12.437609 6.550916 7.703122 27 C 4.977247 8.088744 11.096378 4.950360 6.757550 28 C 6.077373 9.996806 13.545229 7.479417 8.732904 29 C 6.294724 9.451918 12.319167 6.119391 7.907783 30 C 6.767010 10.332600 13.496812 7.298354 8.829249 31 C 8.191563 11.724179 14.757905 8.525146 10.069769 32 H 2.767123 2.330293 6.076761 3.305078 4.107622 33 H 3.270273 3.895954 7.443228 2.597010 2.072897 34 H 3.416081 2.314082 6.347150 3.356093 2.059650 35 H 4.385223 4.943760 6.933977 2.538189 5.198795 36 H 4.784490 3.887816 5.443680 3.110900 5.176053 37 H 3.821729 4.585055 7.064809 3.852007 5.940642 38 H 5.207869 4.606868 6.389994 0.977358 2.436844 39 H 6.469665 4.494334 4.497723 2.325242 3.851214 40 H 6.938358 2.570340 2.609920 5.841463 5.229209 41 H 8.360995 5.195092 2.599159 4.755767 5.453668 42 H 5.866376 3.475893 6.139640 4.881690 2.131596 43 H 2.446067 6.819536 11.113693 6.185813 6.699394 44 H 8.005363 6.397221 7.120122 4.610694 3.131567 45 H 4.432917 8.676859 12.666674 7.031658 7.907709 46 H 4.909960 7.485552 10.183960 4.052619 6.152615 47 H 6.775318 10.844849 14.532399 8.508119 9.612516 48 H 7.118627 9.940256 12.447214 6.291030 8.248445 6 7 8 9 10 6 N 0.000000 7 N 5.089764 0.000000 8 N 6.962301 2.254271 0.000000 9 N 7.613656 10.720096 12.707070 0.000000 10 C 3.236113 2.974499 4.501570 10.399934 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588686 2.428991 3.609082 10.455310 1.547260 13 C 4.676352 3.424752 4.416832 11.842292 1.535094 14 C 3.025956 5.383632 7.030083 10.099354 2.553951 15 C 1.299056 4.887193 6.495509 8.873633 2.558866 16 C 5.525421 4.317837 4.703350 12.940522 2.577667 17 C 5.504854 3.703321 4.731743 12.237687 2.548779 18 C 1.377625 5.989777 7.754692 6.865810 4.444789 19 C 6.855857 5.240323 5.256023 14.237160 3.867889 20 C 6.839914 4.732892 5.278790 13.590720 3.844865 21 C 6.058797 2.198945 1.324499 12.298803 3.606749 22 C 2.315191 6.470878 7.940546 7.774516 4.816368 23 C 7.399912 5.388163 5.502553 14.509891 4.332982 24 C 2.454883 6.711296 8.606231 5.395748 5.557896 25 C 6.398724 1.323689 1.353553 11.755323 4.127486 26 C 3.746161 7.843352 9.620009 4.833160 6.829798 27 C 2.830905 6.581757 8.659823 4.833696 5.643396 28 C 4.880749 8.714195 10.557424 3.511202 7.934420 29 C 4.216564 7.593143 9.686678 3.511404 6.934839 30 C 5.074062 8.606701 10.592777 2.591969 7.985349 31 C 6.468612 9.742943 11.734390 1.163411 9.304337 32 H 3.329295 4.966595 6.102445 10.940509 2.143366 33 H 2.969595 2.734581 4.159820 9.483048 2.160987 34 H 4.073800 3.303558 3.919815 11.139328 2.194416 35 H 2.799437 5.293515 7.178723 9.319634 2.834082 36 H 4.064422 5.510552 6.986973 11.066629 2.768377 37 H 3.256815 6.387290 7.988640 10.134022 3.502403 38 H 3.793485 1.917584 4.052118 9.746478 1.934177 39 H 5.279790 3.545461 4.959682 11.539049 2.710647 40 H 7.586652 6.078344 5.814867 15.074834 4.730523 41 H 7.581829 5.306063 5.861907 14.000981 4.714302 42 H 6.412361 3.228129 2.153225 12.904719 4.016951 43 H 3.359316 7.332649 8.684125 7.746324 5.836286 44 H 7.099965 2.103223 2.150471 11.915411 4.961059 45 H 4.111233 8.212551 9.824437 5.633536 7.107016 46 H 2.449646 5.895715 8.055573 5.652301 4.884090 47 H 5.847289 9.635849 11.396564 3.494429 8.904191 48 H 4.844801 7.772563 9.929858 3.495001 7.274333 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070553 0.000000 15 C 1.505916 2.910923 3.876382 2.488147 0.000000 16 C 3.157683 3.105508 1.395984 3.814837 4.491105 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457495 5.915105 4.280830 2.221027 19 C 4.438875 4.407600 2.451923 4.834524 5.829651 20 C 4.749215 4.804648 2.442783 4.687745 6.175916 21 C 4.910040 2.533988 3.634465 6.129085 5.439309 22 C 3.914219 4.586001 6.197345 4.757943 2.438770 23 C 5.074129 5.089101 2.797995 5.178463 6.532461 24 C 4.942932 5.584275 7.054908 5.333702 3.585189 25 C 5.644457 3.479007 4.239412 6.575181 6.147392 26 C 6.174396 6.688618 8.337751 6.626545 4.732203 27 C 5.224118 5.879823 7.088053 5.358379 4.123978 28 C 7.366482 7.826625 9.445926 7.698519 5.979959 29 C 6.587029 7.145046 8.358305 6.633199 5.509673 30 C 7.549176 8.031777 9.460650 7.706556 6.310352 31 C 8.923596 9.356338 10.761262 9.011715 7.720726 32 H 1.094141 2.814854 2.634800 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150202 2.577934 34 H 2.768170 1.089816 2.828859 4.236816 3.133909 35 H 2.167550 4.191155 3.542747 1.090972 2.748347 36 H 2.172171 4.239804 2.696162 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718952 38 H 3.222967 2.410525 2.732879 3.787452 3.751570 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147834 5.092878 3.427757 5.607733 6.468713 41 H 5.633869 5.711214 3.427796 5.397230 7.034109 42 H 5.103304 2.873507 3.943815 6.408261 5.626384 43 H 4.947948 5.465525 7.199440 5.796881 3.498535 44 H 6.490811 4.462057 5.036965 7.289592 6.982592 45 H 6.362582 6.833659 8.594208 6.948817 4.863917 46 H 4.571324 5.317912 6.258473 4.576884 3.717022 47 H 8.305936 8.710381 10.422272 8.681989 6.876317 48 H 7.049436 7.600289 8.617998 6.949393 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648151 6.826299 0.000000 19 C 1.385343 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161027 2.425656 0.000000 21 C 3.782367 4.309046 6.828268 4.544218 4.997716 22 C 6.662788 7.301171 1.373794 8.015699 8.567355 23 C 2.368734 2.386257 8.655556 1.387120 1.386284 24 C 7.925622 7.810052 1.470282 9.276377 9.178207 25 C 4.912531 4.341974 7.251134 5.585454 5.076437 26 C 9.126993 9.158037 2.511219 10.493980 10.524768 27 C 8.142667 7.608425 2.482822 9.441243 8.976467 28 C 10.326762 10.156549 3.780605 11.685637 11.535624 29 C 9.464195 8.777869 3.762844 10.745979 10.135737 30 C 10.483977 9.991999 4.273870 11.806140 11.364954 31 C 11.830745 11.211228 5.702409 13.138376 12.574326 32 H 2.737852 3.859106 4.307596 3.969868 4.826641 33 H 4.140044 4.492533 3.632638 5.471896 5.749118 34 H 2.893291 4.121993 4.799231 4.169380 5.116497 35 H 4.550610 3.846181 4.098476 5.568722 4.994163 36 H 3.347451 3.009944 5.347787 4.129453 3.849080 37 H 4.527764 4.636980 4.296859 5.489774 5.580047 38 H 4.022889 2.899622 4.939127 5.077609 4.220348 39 H 3.352806 1.084095 6.620289 3.867723 2.148174 40 H 2.152978 3.867071 8.657554 1.083442 3.411898 41 H 3.843479 2.165798 8.929877 3.401673 1.084156 42 H 3.715681 4.803228 7.103198 4.406090 5.371588 43 H 7.581584 8.340987 2.220599 8.923551 9.593705 44 H 5.798798 4.892124 7.953622 6.368391 5.533183 45 H 9.239607 9.540148 2.745860 10.611010 10.882766 46 H 7.393684 6.663149 2.671016 8.644900 8.016470 47 H 11.250671 11.179918 4.655730 12.619306 12.558669 48 H 9.812829 8.870170 4.630147 11.038680 10.193150 21 22 23 24 25 21 C 0.000000 22 C 6.876655 0.000000 23 C 5.078186 8.854898 0.000000 24 C 7.824587 2.538564 9.812298 0.000000 25 C 2.091044 7.662746 5.632864 7.947965 0.000000 26 C 8.829352 3.025449 11.106017 1.403794 9.023713 27 C 8.036881 3.778161 9.784888 1.403225 7.812234 28 C 9.876169 4.409443 12.213775 2.425971 9.857485 29 C 9.171676 4.960038 11.020402 2.426864 8.756746 30 C 10.036674 5.219097 12.180708 2.803779 9.740268 31 C 11.265875 6.624002 13.452537 4.232337 10.820517 32 H 4.950258 4.211220 4.844608 5.688424 6.038151 33 H 3.198082 3.824763 6.131997 4.665078 3.871317 34 H 2.646750 4.615207 5.107987 6.066476 4.137748 35 H 6.410846 4.871564 5.727251 4.901599 6.527970 36 H 6.153632 5.781594 4.315876 6.398567 6.582418 37 H 7.009738 4.634221 5.932769 5.355341 7.593267 38 H 3.677089 5.671042 5.124259 5.635896 3.138828 39 H 4.687620 7.285941 3.372894 7.435123 4.276390 40 H 5.058648 8.515406 2.162745 9.990321 6.336674 41 H 5.779246 9.439999 2.145544 9.850810 5.539165 42 H 1.081145 6.945182 5.176068 8.214204 3.150664 43 H 7.614913 1.080595 9.826305 2.948789 8.471270 44 H 3.136799 8.480340 6.223303 8.509480 1.081494 45 H 8.945780 2.727640 11.342263 2.165853 9.366093 46 H 7.472821 4.044677 8.889757 2.147374 7.148063 47 H 10.704975 5.068020 13.198548 3.408812 10.744977 48 H 9.528057 5.902219 11.180892 3.410001 8.893754 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520930 8.394569 33 H 5.708439 5.023765 6.822063 6.258346 7.064851 34 H 7.066110 6.560740 8.293975 7.866603 8.653635 35 H 6.255869 4.668981 7.193456 5.858931 7.028332 36 H 7.707188 6.350287 8.764374 7.592834 8.719455 37 H 6.542136 5.514577 7.633485 6.769548 7.737452 38 H 6.934639 5.331847 7.797818 6.407234 7.572436 39 H 8.812578 7.055139 9.703363 8.132263 9.405403 40 H 11.149423 10.262825 12.389799 11.595004 12.599705 41 H 11.223671 9.517519 12.161547 10.599235 11.882331 42 H 9.151768 8.583973 10.278334 9.774456 10.567581 43 H 2.916966 4.325222 4.253996 5.325393 5.300531 44 H 9.582595 8.226121 10.304274 9.050258 10.063749 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384801 3.251650 0.000000 34 H 10.016958 2.606219 1.778850 0.000000 35 H 8.269233 3.059450 4.266820 4.749617 0.000000 36 H 9.998137 2.496747 4.716832 4.526856 1.776020 37 H 9.044986 2.473780 4.854941 4.877592 1.774120 38 H 8.742510 4.034329 2.601248 3.460971 3.493048 39 H 10.555997 4.319698 4.530221 4.581098 3.546428 40 H 13.958616 4.494195 6.149632 4.650788 6.437662 41 H 13.028858 5.806657 6.602041 6.115930 5.556295 42 H 11.842578 4.914952 3.580113 2.546624 6.846561 43 H 6.634818 5.143026 4.667070 5.398031 5.927127 44 H 11.047513 6.969085 4.766397 5.189974 7.122487 45 H 4.580812 6.844864 5.865842 7.050651 6.737488 46 H 4.596481 5.573977 4.588215 6.089795 3.781736 47 H 2.676233 8.956401 7.684939 9.113102 8.222556 48 H 2.676185 8.049024 6.780385 8.413819 6.059051 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990470 4.822311 0.000000 39 H 3.172061 4.712608 2.411789 0.000000 40 H 4.930484 6.132244 6.056358 4.951074 0.000000 41 H 4.521866 6.288923 4.768181 2.498500 4.300606 42 H 6.420138 7.187043 4.508410 5.357729 4.702285 43 H 6.815460 5.592500 6.667495 8.347236 9.355079 44 H 7.266481 8.339001 3.662842 4.660631 7.154871 45 H 8.032702 6.783861 7.431879 9.306699 11.177757 46 H 5.499931 4.866884 4.470421 6.054671 9.518182 47 H 9.758759 8.563478 8.810095 10.753461 13.285543 48 H 7.825630 7.159771 6.524772 8.119463 11.945110 41 42 43 44 45 41 H 0.000000 42 H 6.242883 0.000000 43 H 10.485526 7.610375 0.000000 44 H 5.806684 4.167878 9.291133 0.000000 45 H 11.654240 9.146089 2.249347 10.006657 0.000000 46 H 8.509550 8.080255 4.798977 7.538810 4.298494 47 H 13.206997 11.060112 4.700282 11.197249 2.451451 48 H 10.551843 10.217333 6.348167 9.072696 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741426 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2523454921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3528 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 545. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3528 232. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000484 -0.000003148 -0.000002042 2 9 0.000000291 -0.000002305 -0.000000806 3 9 -0.000000200 0.000001431 -0.000000249 4 8 -0.000000242 0.000001529 0.000000642 5 7 0.000000082 -0.000000980 0.000002774 6 7 -0.000000005 -0.000000225 -0.000001332 7 7 -0.000000293 0.000000340 0.000003927 8 7 -0.000000132 -0.000000964 0.000005194 9 7 -0.000000296 0.000002411 0.000000005 10 6 -0.000000025 0.000000108 0.000000050 11 6 0.000000161 -0.000000404 -0.000001659 12 6 0.000000091 -0.000001317 0.000001311 13 6 -0.000000052 0.000000393 0.000000085 14 6 -0.000000040 0.000001123 -0.000002818 15 6 0.000000170 -0.000001046 -0.000001753 16 6 0.000000227 -0.000000746 -0.000000439 17 6 -0.000000260 0.000002000 0.000000321 18 6 0.000000304 -0.000001220 -0.000001441 19 6 0.000000003 -0.000000475 -0.000000545 20 6 -0.000000232 0.000002376 0.000000235 21 6 0.000000173 -0.000001977 0.000003845 22 6 0.000000352 -0.000002799 -0.000001876 23 6 -0.000000115 0.000001089 -0.000000100 24 6 0.000000054 -0.000000460 -0.000001170 25 6 -0.000000119 0.000000186 0.000005064 26 6 0.000000196 -0.000001370 -0.000001272 27 6 -0.000000123 0.000001197 -0.000000654 28 6 0.000000129 -0.000000635 -0.000001014 29 6 -0.000000221 0.000001984 -0.000000468 30 6 -0.000000128 0.000001015 -0.000000493 31 6 -0.000000132 0.000001817 -0.000000295 32 1 0.000000222 -0.000001348 -0.000002139 33 1 0.000000116 -0.000001507 0.000001434 34 1 0.000000267 -0.000002511 0.000000888 35 1 -0.000000156 0.000002064 -0.000002451 36 1 -0.000000091 0.000001571 -0.000002921 37 1 0.000000073 0.000000711 -0.000004106 38 1 -0.000000224 0.000001508 0.000001796 39 1 -0.000000390 0.000002948 0.000000643 40 1 0.000000205 -0.000001437 -0.000000828 41 1 -0.000000438 0.000003576 0.000000535 42 1 0.000000206 -0.000003054 0.000003482 43 1 0.000000512 -0.000003810 -0.000002012 44 1 -0.000000375 0.000001207 0.000006083 45 1 0.000000363 -0.000002671 -0.000001596 46 1 -0.000000215 0.000001927 -0.000000660 47 1 0.000000198 -0.000001357 -0.000001072 48 1 -0.000000376 0.000003254 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001643 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 0.000000025 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 117 DE= 8.64D-12 DEPred=-1.88D-11 R=-4.59D-01 Trust test=-4.59D-01 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00049 0.00199 0.00314 0.00359 0.00485 Eigenvalues --- 0.00541 0.01000 0.01220 0.01372 0.01491 Eigenvalues --- 0.01750 0.01811 0.01860 0.01955 0.02061 Eigenvalues --- 0.02108 0.02130 0.02152 0.02164 0.02168 Eigenvalues --- 0.02183 0.02192 0.02197 0.02227 0.02237 Eigenvalues --- 0.02248 0.02261 0.02268 0.02295 0.02327 Eigenvalues --- 0.02452 0.02505 0.02964 0.03765 0.04205 Eigenvalues --- 0.04770 0.04920 0.05182 0.05550 0.05603 Eigenvalues --- 0.05668 0.05893 0.06061 0.06327 0.06755 Eigenvalues --- 0.06862 0.07980 0.08988 0.09283 0.12396 Eigenvalues --- 0.13406 0.14750 0.15002 0.15831 0.15934 Eigenvalues --- 0.15968 0.15999 0.16007 0.16009 0.16012 Eigenvalues --- 0.16062 0.16127 0.16275 0.16410 0.17205 Eigenvalues --- 0.17835 0.18596 0.19756 0.20613 0.21707 Eigenvalues --- 0.22410 0.22554 0.22963 0.23473 0.23928 Eigenvalues --- 0.23987 0.24242 0.24598 0.24820 0.24975 Eigenvalues --- 0.25111 0.25822 0.26086 0.26234 0.27228 Eigenvalues --- 0.27687 0.28912 0.29399 0.30643 0.31721 Eigenvalues --- 0.32125 0.33032 0.33345 0.34422 0.34473 Eigenvalues --- 0.34512 0.34641 0.34707 0.34832 0.35254 Eigenvalues --- 0.35394 0.35401 0.35448 0.35486 0.35528 Eigenvalues --- 0.35608 0.35650 0.35905 0.36038 0.36304 Eigenvalues --- 0.37804 0.40777 0.41472 0.41886 0.42234 Eigenvalues --- 0.42874 0.43192 0.44797 0.45125 0.45439 Eigenvalues --- 0.46337 0.46969 0.47206 0.47537 0.47589 Eigenvalues --- 0.47707 0.48582 0.49731 0.50840 0.51829 Eigenvalues --- 0.53112 0.54541 0.55674 0.56435 0.60974 Eigenvalues --- 0.62105 0.65175 1.25384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-7.64485674D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65109 0.34891 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 -0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 -0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 -0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 -0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 0.00000 0.00000 -0.00000 0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 -0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 -0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 -0.00000 0.00000 0.00000 1.92018 A19 1.89867 0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 0.00000 -0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94532 0.00000 -0.00000 0.00000 0.00000 1.94532 A26 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 -0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 0.00000 0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 0.00000 -0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 -0.00000 0.00000 0.00000 2.09139 A76 2.09843 0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80482 -0.00000 -0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 -0.00000 0.00000 0.00000 -0.72555 D7 1.39687 0.00000 -0.00000 0.00000 0.00000 1.39688 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 0.00000 0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 -0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 -0.00000 0.00000 0.00000 0.03299 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24659 D32 -2.98885 0.00000 0.00000 -0.00001 -0.00001 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00001 -0.00001 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82351 D35 1.22424 0.00000 0.00000 -0.00001 -0.00001 1.22423 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00001 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89264 0.00000 0.00000 -0.00001 -0.00001 -0.89265 D39 1.15748 -0.00000 -0.00000 -0.00000 -0.00000 1.15748 D40 -0.92716 -0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07252 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 0.00000 0.00001 -0.00001 -0.00001 1.92718 D64 -1.24574 0.00000 0.00000 -0.00002 -0.00001 -1.24575 D65 -2.17266 0.00000 0.00001 -0.00001 -0.00001 -2.17267 D66 0.93760 -0.00000 0.00000 -0.00002 -0.00001 0.93759 D67 -0.11051 0.00000 0.00001 -0.00001 -0.00001 -0.11052 D68 2.99974 -0.00000 0.00000 -0.00002 -0.00001 2.99973 D69 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12054 0.00000 0.00001 0.00001 0.00002 -3.12052 D90 0.02138 0.00000 0.00001 0.00001 0.00002 0.02140 D91 0.01994 0.00000 0.00001 0.00001 0.00002 0.01996 D92 -3.12133 0.00000 0.00001 0.00001 0.00002 -3.12131 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 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 0.000016 0.000004 NO Predicted change in Energy=-2.793008D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713776 2.562430 2 9 0 -3.569250 -1.143964 1.731349 3 9 0 -7.010170 -1.112398 -1.439005 4 8 0 -0.873666 0.291273 -1.258013 5 7 0 -2.131471 2.040656 0.731695 6 7 0 1.550472 -1.017445 0.229473 7 7 0 -1.824198 2.743507 -0.380959 8 7 0 -3.485744 3.761323 0.752643 9 7 0 8.661938 0.927541 -1.671015 10 6 0 -1.561457 -0.209437 -0.138599 11 6 0 -0.886585 -1.561870 0.255938 12 6 0 -1.438704 0.801552 1.026238 13 6 0 -3.038260 -0.457414 -0.476343 14 6 0 -0.805190 -2.513040 -0.941179 15 6 0 0.478583 -1.382891 0.865908 16 6 0 -3.968997 -0.908064 0.461428 17 6 0 -3.519364 -0.241667 -1.770112 18 6 0 2.652346 -0.968152 1.054879 19 6 0 -5.304111 -1.135613 0.170105 20 6 0 -4.850928 -0.455913 -2.113848 21 6 0 -3.122968 2.659229 1.391455 22 6 0 2.404350 -1.315404 2.360722 23 6 0 -5.722297 -0.899865 -1.131297 24 6 0 3.949166 -0.565485 0.491104 25 6 0 -2.666647 3.762965 -0.324938 26 6 0 5.113459 -0.519693 1.274024 27 6 0 4.034987 -0.215417 -0.865041 28 6 0 6.325595 -0.136989 0.724151 29 6 0 5.242171 0.168903 -1.426833 30 6 0 6.397475 0.210529 -0.633514 31 6 0 7.645520 0.605700 -1.205355 32 1 0 -1.526742 -2.011916 1.020660 33 1 0 -0.380800 1.026755 1.183424 34 1 0 -1.859967 0.400831 1.948008 35 1 0 -0.152249 -2.099657 -1.711245 36 1 0 -1.796757 -2.677394 -1.370567 37 1 0 -0.403612 -3.479052 -0.624237 38 1 0 -1.072804 1.246463 -1.314445 39 1 0 -2.815687 0.097142 -2.521983 40 1 0 -5.988983 -1.484023 0.933916 41 1 0 -5.210747 -0.284930 -3.122158 42 1 0 -3.536300 2.282150 2.316572 43 1 0 3.087457 -1.360507 3.196793 44 1 0 -2.681039 4.529537 -1.087689 45 1 0 5.079876 -0.785948 2.325173 46 1 0 3.137076 -0.249147 -1.471460 47 1 0 7.218674 -0.105758 1.339022 48 1 0 5.296499 0.437588 -2.476496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753221 4.678896 0.000000 4 O 4.610601 4.273448 6.297596 0.000000 5 N 5.075401 3.634326 6.201241 2.932806 0.000000 6 N 2.562361 5.336965 8.722237 3.130783 4.812579 7 N 5.930081 4.755994 6.548417 2.772397 1.351449 8 N 7.155940 5.002667 6.401410 4.786119 2.189792 9 N 9.352613 12.863482 15.806016 9.565728 11.113493 10 C 3.861221 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392979 3.841130 12 C 3.672108 2.970091 6.386068 2.407791 1.449849 13 C 5.017564 2.372172 4.139056 2.420126 2.919243 14 C 3.916355 4.081275 6.380549 2.822985 5.029282 15 C 1.749924 4.146207 7.840103 3.023648 4.307096 16 C 5.229515 1.352089 3.591953 3.738443 3.484896 17 C 6.259355 3.616193 3.612967 2.746995 3.659820 18 C 2.537978 6.260732 9.980204 4.400953 5.660590 19 C 6.536792 2.333944 2.345295 4.868713 4.524347 20 C 7.405309 4.111162 2.355570 4.136345 4.661053 21 C 5.958772 3.844344 6.111220 4.205503 1.342007 22 C 1.711966 6.009109 10.154423 5.140238 5.872865 23 C 7.497864 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641952 11.141431 5.201265 6.619971 25 C 7.072219 5.396384 6.623933 4.017219 2.090271 26 C 4.702262 8.717127 12.437612 6.550920 7.703150 27 C 4.977247 8.088749 11.096373 4.950358 6.757562 28 C 6.077374 9.996820 13.545231 7.479422 8.732936 29 C 6.294724 9.451925 12.319161 6.119391 7.907800 30 C 6.767011 10.332611 13.496810 7.298357 8.829275 31 C 8.191564 11.724190 14.757903 8.525150 10.069798 32 H 2.767125 2.330291 6.076764 3.305078 4.107620 33 H 3.270259 3.895954 7.443228 2.597011 2.072897 34 H 3.416077 2.314083 6.347149 3.356093 2.059650 35 H 4.385229 4.943753 6.933965 2.538190 5.198795 36 H 4.784493 3.887804 5.443673 3.110908 5.176054 37 H 3.821736 4.585050 7.064807 3.852009 5.940642 38 H 5.207858 4.606869 6.389996 0.977358 2.436843 39 H 6.469662 4.494334 4.497723 2.325243 3.851210 40 H 6.938363 2.570340 2.609920 5.841463 5.229211 41 H 8.360995 5.195092 2.599159 4.755766 5.453666 42 H 5.866372 3.475893 6.139633 4.881687 2.131596 43 H 2.446067 6.819543 11.113697 6.185804 6.699391 44 H 8.005350 6.397227 7.120128 4.610693 3.131567 45 H 4.432917 8.676876 12.666681 7.031663 7.907742 46 H 4.909960 7.485552 10.183951 4.052613 6.152616 47 H 6.775319 10.844865 14.532404 8.508126 9.612552 48 H 7.118627 9.940260 12.447206 6.291029 8.248458 6 7 8 9 10 6 N 0.000000 7 N 5.089772 0.000000 8 N 6.962313 2.254271 0.000000 9 N 7.613657 10.720122 12.707109 0.000000 10 C 3.236117 2.974500 4.501569 10.399943 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588699 2.428991 3.609082 10.455334 1.547260 13 C 4.676353 3.424755 4.416831 11.842296 1.535094 14 C 3.025951 5.383634 7.030081 10.099345 2.553951 15 C 1.299056 4.887192 6.495511 8.873633 2.558866 16 C 5.525424 4.317841 4.703352 12.940528 2.577666 17 C 5.504853 3.703322 4.731739 12.237687 2.548778 18 C 1.377625 5.989782 7.754704 6.865810 4.444791 19 C 6.855859 5.240328 5.256024 14.237164 3.867889 20 C 6.839912 4.732894 5.278785 13.590717 3.844864 21 C 6.058810 2.198944 1.324499 12.298840 3.606748 22 C 2.315191 6.470872 7.940547 7.774517 4.816367 23 C 7.399911 5.388167 5.502552 14.509890 4.332982 24 C 2.454883 6.711308 8.606252 5.395748 5.557901 25 C 6.398732 1.323689 1.353553 11.755356 4.127486 26 C 3.746161 7.843375 9.620043 4.833160 6.829807 27 C 2.830905 6.581764 8.659836 4.833696 5.643398 28 C 4.880749 8.714221 10.557463 3.511202 7.934430 29 C 4.216564 7.593155 9.686697 3.511404 6.934843 30 C 5.074062 8.606722 10.592809 2.591969 7.985356 31 C 6.468612 9.742967 11.734426 1.163411 9.304345 32 H 3.329294 4.966595 6.102443 10.940508 2.143366 33 H 2.969611 2.734580 4.159821 9.483078 2.160987 34 H 4.073814 3.303558 3.919815 11.139355 2.194416 35 H 2.799434 5.293516 7.178720 9.319627 2.834081 36 H 4.064419 5.510557 6.986972 11.066622 2.768379 37 H 3.256805 6.387291 7.988640 10.134002 3.502403 38 H 3.793486 1.917584 4.052117 9.746489 1.934177 39 H 5.279788 3.545460 4.959675 11.539046 2.710647 40 H 7.586654 6.078350 5.814870 15.074840 4.730523 41 H 7.581826 5.306064 5.861901 14.000974 4.714302 42 H 6.412375 3.228129 2.153226 12.904760 4.016949 43 H 3.359316 7.332639 8.684123 7.746325 5.836283 44 H 7.099972 2.103223 2.150471 11.915443 4.961059 45 H 4.111233 8.212578 9.824478 5.633536 7.107027 46 H 2.449647 5.895711 8.055573 5.652301 4.884087 47 H 5.847289 9.635880 11.396611 3.494429 8.904202 48 H 4.844801 7.772571 9.929871 3.495001 7.274335 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531156 3.906225 3.070550 0.000000 15 C 1.505915 2.910926 3.876382 2.488147 0.000000 16 C 3.157681 3.105508 1.395984 3.814830 4.491106 17 C 3.574819 3.638272 1.397085 3.634970 4.922862 18 C 3.676253 4.457506 5.915107 4.280827 2.221027 19 C 4.438874 4.407601 2.451923 4.834517 5.829652 20 C 4.749215 4.804647 2.442783 4.687742 6.175915 21 C 4.910039 2.533988 3.634462 6.129082 5.439312 22 C 3.914219 4.586002 6.197345 4.757944 2.438770 23 C 5.074128 5.089101 2.797996 5.178457 6.532462 24 C 4.942932 5.584291 7.054911 5.333696 3.585189 25 C 5.644457 3.479007 4.239413 6.575182 6.147392 26 C 6.174396 6.688642 8.337757 6.626535 4.732203 27 C 5.224117 5.879835 7.088052 5.358375 4.123977 28 C 7.366482 7.826650 9.445933 7.698509 5.979960 29 C 6.587029 7.145061 8.358305 6.633194 5.509673 30 C 7.549176 8.031799 9.460653 7.706548 6.310352 31 C 8.923595 9.356361 10.761266 9.011706 7.720726 32 H 1.094141 2.814851 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150205 2.577936 34 H 2.768170 1.089816 2.828858 4.236815 3.133915 35 H 2.167550 4.191157 3.542740 1.090972 2.748349 36 H 2.172171 4.239805 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718950 38 H 3.222967 2.410524 2.732880 3.787455 3.751566 39 H 3.767041 3.870679 2.131131 3.654325 4.951820 40 H 5.147833 5.092879 3.427757 5.607724 6.468714 41 H 5.633869 5.711212 3.427796 5.397228 7.034107 42 H 5.103302 2.873507 3.943810 6.408257 5.626388 43 H 4.947948 5.465523 7.199439 5.796883 3.498535 44 H 6.490811 4.462057 5.036967 7.289593 6.982590 45 H 6.362581 6.833686 8.594217 6.948806 4.863917 46 H 4.571323 5.317916 6.258468 4.576885 3.717022 47 H 8.305935 8.710410 10.422280 8.681977 6.876317 48 H 7.049436 7.600301 8.617996 6.949389 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648156 6.826298 0.000000 19 C 1.385344 2.783685 8.007251 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782367 4.309041 6.828281 4.544217 4.997710 22 C 6.662792 7.301169 1.373794 8.015703 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925626 7.810051 1.470282 9.276380 9.178205 25 C 4.912535 4.341972 7.251141 5.585459 5.076437 26 C 9.127002 9.158040 2.511219 10.493987 10.524769 27 C 8.142668 7.608420 2.482822 9.441242 8.976461 28 C 10.326772 10.156550 3.780605 11.685644 11.535624 29 C 9.464196 8.777864 3.762844 10.745978 10.135731 30 C 10.483983 9.991998 4.273870 11.806144 11.364951 31 C 11.830751 11.211227 5.702409 13.138380 12.574323 32 H 2.737853 3.859110 4.307596 3.969870 4.826645 33 H 4.140044 4.492532 3.632651 5.471896 5.749117 34 H 2.893291 4.121991 4.799246 4.169380 5.116496 35 H 4.550601 3.846174 4.098475 5.568711 4.994153 36 H 3.347441 3.009946 5.347785 4.129442 3.849079 37 H 4.527760 4.636981 4.296851 5.489770 5.580047 38 H 4.022891 2.899624 4.939125 5.077611 4.220350 39 H 3.352806 1.084095 6.620286 3.867723 2.148173 40 H 2.152978 3.867071 8.657558 1.083442 3.411898 41 H 3.843479 2.165798 8.929874 3.401672 1.084156 42 H 3.715677 4.803220 7.103215 4.406085 5.371579 43 H 7.581588 8.340985 2.220599 8.923555 9.593704 44 H 5.798802 4.892124 7.953627 6.368397 5.533185 45 H 9.239619 9.540153 2.745860 10.611021 10.882770 46 H 7.393680 6.663141 2.671016 8.644895 8.016460 47 H 11.250683 11.179921 4.655730 12.619316 12.558671 48 H 9.812828 8.870163 4.630147 11.038677 10.193141 21 22 23 24 25 21 C 0.000000 22 C 6.876658 0.000000 23 C 5.078183 8.854900 0.000000 24 C 7.824609 2.538564 9.812298 0.000000 25 C 2.091044 7.662741 5.632867 7.947980 0.000000 26 C 8.829387 3.025449 11.106021 1.403795 9.023740 27 C 8.036895 3.778160 9.784884 1.403225 7.812242 28 C 9.876207 4.409444 12.213778 2.425971 9.857517 29 C 9.171697 4.960038 11.020398 2.426864 8.756760 30 C 10.036706 5.219097 12.180708 2.803780 9.740294 31 C 11.265911 6.624003 13.452537 4.232337 10.820547 32 H 4.950255 4.211220 4.844611 5.688424 6.038151 33 H 3.198083 3.824762 6.131997 4.665099 3.871317 34 H 2.646750 4.615213 5.107986 6.066496 4.137748 35 H 6.410844 4.871567 5.727239 4.901595 6.527969 36 H 6.153629 5.781594 4.315869 6.398563 6.582421 37 H 7.009736 4.634221 5.932766 5.355328 7.593267 38 H 3.677088 5.671033 5.124262 5.635898 3.138827 39 H 4.687613 7.285937 3.372894 7.435120 4.276386 40 H 5.058648 8.515412 2.162745 9.990326 6.336679 41 H 5.779239 9.439997 2.145544 9.850806 5.539164 42 H 1.081145 6.945190 5.176061 8.214230 3.150664 43 H 7.614914 1.080595 9.826308 2.948789 8.471262 44 H 3.136799 8.480333 6.223308 8.509493 1.081494 45 H 8.945821 2.727641 11.342270 2.165852 9.366125 46 H 7.472823 4.044677 8.889749 2.147374 7.148059 47 H 10.705021 5.068021 13.198554 3.408812 10.745015 48 H 9.528072 5.902218 11.180885 3.410001 8.893763 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141344 8.078519 7.520930 8.394568 33 H 5.708467 5.023781 6.822094 6.258367 7.064878 34 H 7.066137 6.560754 8.294004 7.866620 8.653660 35 H 6.255862 4.668980 7.193448 5.858927 7.028325 36 H 7.707180 6.350285 8.764366 7.592831 8.719449 37 H 6.542116 5.514568 7.633464 6.769536 7.737434 38 H 6.934647 5.331847 7.797828 6.407236 7.572443 39 H 8.812578 7.055133 9.703363 8.132256 9.405400 40 H 11.149432 10.262826 12.389808 11.595005 12.599710 41 H 11.223670 9.517511 12.161545 10.599226 11.882325 42 H 9.151807 8.583990 10.278376 9.774479 10.567616 43 H 2.916967 4.325221 4.253997 5.325393 5.300531 44 H 9.582620 8.226127 10.304304 9.050271 10.063773 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872975 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384830 3.251646 0.000000 34 H 10.016984 2.606216 1.778850 0.000000 35 H 8.269226 3.059450 4.266825 4.749618 0.000000 36 H 9.998130 2.496745 4.716834 4.526854 1.776020 37 H 9.044967 2.473781 4.854942 4.877592 1.774119 38 H 8.742520 4.034329 2.601247 3.460971 3.493049 39 H 10.555994 4.319703 4.530221 4.581097 3.546424 40 H 13.958621 4.494195 6.149632 4.650788 6.437651 41 H 13.028851 5.806662 6.602041 6.115928 5.556285 42 H 11.842616 4.914949 3.580115 2.546624 6.846557 43 H 6.634819 5.143027 4.667064 5.398035 5.927131 44 H 11.047541 6.969085 4.766396 5.189974 7.122487 45 H 4.580812 6.844863 5.865873 7.050682 6.737480 46 H 4.596481 5.573977 4.588223 6.089801 3.781739 47 H 2.676233 8.956400 7.684973 9.113135 8.222547 48 H 2.676185 8.049024 6.780402 8.413833 6.059049 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990478 4.822312 0.000000 39 H 3.172070 4.712611 2.411790 0.000000 40 H 4.930471 6.132238 6.056360 4.951074 0.000000 41 H 4.521867 6.288924 4.768183 2.498499 4.300607 42 H 6.420131 7.187040 4.508408 5.357720 4.702282 43 H 6.815462 5.592501 6.667484 8.347231 9.355086 44 H 7.266487 8.339002 3.662842 4.660629 7.154878 45 H 8.032692 6.783839 7.431889 9.306701 11.177770 46 H 5.499934 4.866883 4.470413 6.054660 9.518178 47 H 9.758749 8.563455 8.810108 10.753462 13.285554 48 H 7.825628 7.159762 6.524773 8.119454 11.945108 41 42 43 44 45 41 H 0.000000 42 H 6.242873 0.000000 43 H 10.485524 7.610381 0.000000 44 H 5.806685 4.167879 9.291123 0.000000 45 H 11.654242 9.146135 2.249349 10.006688 0.000000 46 H 8.509538 8.080260 4.798976 7.538804 4.298494 47 H 13.206996 11.060162 4.700284 11.197286 2.451451 48 H 10.551830 10.217350 6.348167 9.072703 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741426 0.0622863 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2519982601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1636 1437. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 3072 1985. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000390 -0.000003129 -0.000002189 2 9 0.000000296 -0.000002307 -0.000000787 3 9 -0.000000145 0.000001427 -0.000000213 4 8 -0.000000141 0.000001440 0.000000552 5 7 0.000000000 -0.000001044 0.000003023 6 7 0.000000179 -0.000000262 -0.000001389 7 7 -0.000000111 0.000000324 0.000003651 8 7 -0.000000010 -0.000001161 0.000005256 9 7 -0.000000332 0.000002404 0.000000008 10 6 -0.000000027 0.000000055 0.000000132 11 6 0.000000044 -0.000000353 -0.000001663 12 6 0.000000102 -0.000001309 0.000001320 13 6 -0.000000093 0.000000452 -0.000000151 14 6 -0.000000014 0.000001043 -0.000002905 15 6 0.000000213 -0.000001102 -0.000001520 16 6 0.000000015 -0.000000795 -0.000000348 17 6 -0.000000209 0.000001978 0.000000382 18 6 0.000000049 -0.000001160 -0.000001474 19 6 0.000000198 -0.000000466 -0.000000409 20 6 -0.000000342 0.000002342 0.000000278 21 6 0.000000053 -0.000001860 0.000003841 22 6 0.000000488 -0.000002858 -0.000001831 23 6 -0.000000144 0.000001154 -0.000000271 24 6 0.000000155 -0.000000449 -0.000001118 25 6 -0.000000297 0.000000317 0.000005198 26 6 0.000000195 -0.000001367 -0.000001256 27 6 -0.000000139 0.000001235 -0.000000829 28 6 0.000000054 -0.000000683 -0.000000767 29 6 -0.000000341 0.000001928 -0.000000471 30 6 -0.000000164 0.000001035 -0.000000603 31 6 -0.000000005 0.000001853 -0.000000326 32 1 0.000000261 -0.000001338 -0.000002139 33 1 0.000000126 -0.000001491 0.000001431 34 1 0.000000268 -0.000002491 0.000000862 35 1 -0.000000154 0.000002083 -0.000002435 36 1 -0.000000068 0.000001592 -0.000002900 37 1 0.000000046 0.000000742 -0.000004092 38 1 -0.000000272 0.000001569 0.000001808 39 1 -0.000000356 0.000002942 0.000000651 40 1 0.000000179 -0.000001440 -0.000000842 41 1 -0.000000456 0.000003582 0.000000507 42 1 0.000000249 -0.000002993 0.000003410 43 1 0.000000548 -0.000003826 -0.000001997 44 1 -0.000000348 0.000001176 0.000006060 45 1 0.000000381 -0.000002635 -0.000001594 46 1 -0.000000177 0.000001916 -0.000000631 47 1 0.000000228 -0.000001333 -0.000001052 48 1 -0.000000372 0.000003258 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006060 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000032 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 118 DE= -6.82D-11 DEPred=-2.79D-12 R= 2.44D+01 Trust test= 2.44D+01 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 0 Eigenvalues --- 0.00039 0.00200 0.00314 0.00356 0.00492 Eigenvalues --- 0.00541 0.01000 0.01219 0.01374 0.01491 Eigenvalues --- 0.01761 0.01813 0.01866 0.01954 0.02061 Eigenvalues --- 0.02109 0.02130 0.02152 0.02164 0.02168 Eigenvalues --- 0.02183 0.02193 0.02197 0.02227 0.02237 Eigenvalues --- 0.02248 0.02261 0.02268 0.02295 0.02333 Eigenvalues --- 0.02451 0.02505 0.02967 0.03768 0.04245 Eigenvalues --- 0.04774 0.04920 0.05183 0.05550 0.05604 Eigenvalues --- 0.05668 0.05901 0.06067 0.06329 0.06757 Eigenvalues --- 0.06865 0.07983 0.08981 0.09281 0.12406 Eigenvalues --- 0.13326 0.14738 0.15001 0.15831 0.15936 Eigenvalues --- 0.15968 0.15999 0.16007 0.16009 0.16012 Eigenvalues --- 0.16062 0.16128 0.16278 0.16409 0.17219 Eigenvalues --- 0.17837 0.18607 0.19728 0.20622 0.21703 Eigenvalues --- 0.22409 0.22562 0.22980 0.23476 0.23938 Eigenvalues --- 0.23993 0.24240 0.24598 0.24824 0.24975 Eigenvalues --- 0.25112 0.25823 0.26088 0.26236 0.27230 Eigenvalues --- 0.27691 0.28921 0.29401 0.30632 0.31710 Eigenvalues --- 0.32108 0.33047 0.33355 0.34420 0.34475 Eigenvalues --- 0.34512 0.34641 0.34724 0.34833 0.35256 Eigenvalues --- 0.35392 0.35401 0.35444 0.35487 0.35527 Eigenvalues --- 0.35607 0.35648 0.35908 0.36032 0.36305 Eigenvalues --- 0.37755 0.40772 0.41452 0.41913 0.42244 Eigenvalues --- 0.42875 0.43193 0.44785 0.45097 0.45443 Eigenvalues --- 0.46336 0.46960 0.47218 0.47537 0.47590 Eigenvalues --- 0.47707 0.48595 0.49685 0.50778 0.51814 Eigenvalues --- 0.53098 0.54514 0.55676 0.56434 0.60992 Eigenvalues --- 0.62120 0.65189 1.25378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.54567793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46770 0.53230 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 0.00000 -0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 0.00000 -0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 -0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 -0.00000 0.00000 -0.00000 2.09797 A4 1.91030 0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 -0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 0.00000 -0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 -0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 -0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 0.00000 1.90527 A27 2.14809 -0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 -0.00000 0.00000 0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 0.00000 -0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 -0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 -0.00000 0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 -0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72555 -0.00000 -0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 -0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03299 0.00000 -0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00000 0.00000 -0.92453 D31 1.24659 0.00000 0.00000 0.00000 0.00000 1.24660 D32 -2.98885 0.00000 0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 0.00000 0.00000 -2.99463 D34 -0.82351 0.00000 0.00000 0.00000 0.00000 -0.82350 D35 1.22423 0.00000 0.00000 0.00000 0.00000 1.22424 D36 1.17167 0.00000 0.00000 0.00000 0.00000 1.17167 D37 -2.94039 0.00000 0.00000 0.00000 0.00000 -2.94038 D38 -0.89265 -0.00000 0.00000 0.00000 0.00000 -0.89264 D39 1.15748 0.00000 0.00000 -0.00000 0.00000 1.15748 D40 -0.92716 0.00000 0.00000 -0.00000 0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92718 -0.00000 0.00000 0.00000 0.00001 1.92719 D64 -1.24575 0.00000 0.00001 0.00000 0.00001 -1.24574 D65 -2.17267 -0.00000 0.00001 0.00000 0.00001 -2.17266 D66 0.93759 0.00000 0.00001 0.00000 0.00001 0.93760 D67 -0.11052 -0.00000 0.00000 0.00000 0.00001 -0.11051 D68 2.99973 0.00000 0.00001 0.00000 0.00001 2.99974 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 -0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12052 -0.00000 -0.00001 -0.00000 -0.00001 -3.12053 D90 0.02140 -0.00000 -0.00001 -0.00000 -0.00001 0.02138 D91 0.01996 -0.00000 -0.00001 -0.00000 -0.00001 0.01995 D92 -3.12131 -0.00000 -0.00001 -0.00000 -0.00001 -3.12132 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14101 D102 0.00199 0.00000 -0.00000 0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D107 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.349412D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713802 2.562422 2 9 0 -3.569246 -1.143955 1.731353 3 9 0 -7.010177 -1.112384 -1.438988 4 8 0 -0.873667 0.291262 -1.258022 5 7 0 -2.131458 2.040654 0.731687 6 7 0 1.550469 -1.017449 0.229471 7 7 0 -1.824189 2.743500 -0.380970 8 7 0 -3.485722 3.761328 0.752640 9 7 0 8.661929 0.927574 -1.671000 10 6 0 -1.561456 -0.209443 -0.138604 11 6 0 -0.886588 -1.561877 0.255933 12 6 0 -1.438694 0.801548 1.026230 13 6 0 -3.038262 -0.457415 -0.476342 14 6 0 -0.805195 -2.513048 -0.941184 15 6 0 0.478581 -1.382903 0.865903 16 6 0 -3.968997 -0.908058 0.461434 17 6 0 -3.519368 -0.241671 -1.770110 18 6 0 2.652343 -0.968162 1.054878 19 6 0 -5.304113 -1.135602 0.170116 20 6 0 -4.850935 -0.455912 -2.113841 21 6 0 -3.122947 2.659235 1.391452 22 6 0 2.404348 -1.315427 2.360717 23 6 0 -5.722302 -0.899857 -1.131285 24 6 0 3.949162 -0.565487 0.491105 25 6 0 -2.666633 3.762962 -0.324947 26 6 0 5.113452 -0.519685 1.274029 27 6 0 4.034985 -0.215419 -0.865040 28 6 0 6.325587 -0.136972 0.724160 29 6 0 5.242168 0.168910 -1.426828 30 6 0 6.397469 0.210545 -0.633506 31 6 0 7.645513 0.605725 -1.205343 32 1 0 -1.526746 -2.011922 1.020655 33 1 0 -0.380789 1.026748 1.183411 34 1 0 -1.859955 0.400830 1.948002 35 1 0 -0.152251 -2.099668 -1.711249 36 1 0 -1.796762 -2.677397 -1.370574 37 1 0 -0.403623 -3.479062 -0.624241 38 1 0 -1.072803 1.246453 -1.314456 39 1 0 -2.815693 0.097132 -2.521986 40 1 0 -5.988984 -1.484006 0.933931 41 1 0 -5.210756 -0.284931 -3.122151 42 1 0 -3.536275 2.282161 2.316574 43 1 0 3.087457 -1.360537 3.196787 44 1 0 -2.681026 4.529532 -1.087700 45 1 0 5.079867 -0.785938 2.325178 46 1 0 3.137076 -0.249155 -1.471461 47 1 0 7.218664 -0.105734 1.339033 48 1 0 5.296496 0.437594 -2.476491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753218 4.678896 0.000000 4 O 4.610608 4.273448 6.297596 0.000000 5 N 5.075411 3.634323 6.201241 2.932807 0.000000 6 N 2.562361 5.336960 8.722238 3.130783 4.812568 7 N 5.930093 4.755991 6.548414 2.772397 1.351449 8 N 7.155949 5.002665 6.401413 4.786120 2.189792 9 N 9.352613 12.863471 15.806017 9.565722 11.113463 10 C 3.861225 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672117 2.970090 6.386068 2.407791 1.449849 13 C 5.017566 2.372172 4.139056 2.420126 2.919243 14 C 3.916350 4.081281 6.380554 2.822983 5.029282 15 C 1.749924 4.146204 7.840102 3.023651 4.307095 16 C 5.229513 1.352089 3.591953 3.738444 3.484895 17 C 6.259356 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260726 9.980203 4.400955 5.660581 19 C 6.536789 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661055 21 C 5.958780 3.844342 6.111224 4.205505 1.342007 22 C 1.711966 6.009104 10.154421 5.140244 5.872866 23 C 7.497862 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641944 11.141431 5.201265 6.619954 25 C 7.072231 5.396381 6.623932 4.017220 2.090271 26 C 4.702262 8.717116 12.437610 6.550918 7.703129 27 C 4.977247 8.088743 11.096376 4.950356 6.757545 28 C 6.077373 9.996809 13.545229 7.479418 8.732911 29 C 6.294724 9.451917 12.319164 6.119388 7.907779 30 C 6.767011 10.332601 13.496811 7.298353 8.829250 31 C 8.191564 11.724180 14.757904 8.525145 10.069770 32 H 2.767124 2.330293 6.076761 3.305078 4.107621 33 H 3.270273 3.895953 7.443228 2.597010 2.072897 34 H 3.416083 2.314082 6.347150 3.356093 2.059650 35 H 4.385223 4.943759 6.933975 2.538189 5.198795 36 H 4.784489 3.887814 5.443679 3.110901 5.176054 37 H 3.821728 4.585054 7.064809 3.852007 5.940642 38 H 5.207868 4.606868 6.389994 0.977358 2.436844 39 H 6.469665 4.494333 4.497723 2.325242 3.851213 40 H 6.938359 2.570340 2.609920 5.841463 5.229210 41 H 8.360995 5.195092 2.599159 4.755767 5.453668 42 H 5.866377 3.475894 6.139640 4.881689 2.131596 43 H 2.446067 6.819538 11.113694 6.185812 6.699395 44 H 8.005362 6.397223 7.120125 4.610693 3.131567 45 H 4.432917 8.676864 12.666676 7.031661 7.907721 46 H 4.909960 7.485549 10.183956 4.052613 6.152604 47 H 6.775319 10.844853 14.532401 8.508122 9.612525 48 H 7.118627 9.940254 12.447210 6.291025 8.248437 6 7 8 9 10 6 N 0.000000 7 N 5.089764 0.000000 8 N 6.962302 2.254271 0.000000 9 N 7.613657 10.720095 12.707070 0.000000 10 C 3.236113 2.974499 4.501571 10.399934 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588687 2.428991 3.609082 10.455311 1.547260 13 C 4.676351 3.424753 4.416833 11.842291 1.535094 14 C 3.025955 5.383632 7.030083 10.099354 2.553951 15 C 1.299056 4.887192 6.495510 8.873633 2.558866 16 C 5.525421 4.317838 4.703352 12.940522 2.577666 17 C 5.504853 3.703321 4.731743 12.237686 2.548779 18 C 1.377625 5.989777 7.754693 6.865811 4.444789 19 C 6.855857 5.240324 5.256025 14.237160 3.867889 20 C 6.839913 4.732892 5.278790 13.590719 3.844864 21 C 6.058798 2.198944 1.324499 12.298804 3.606749 22 C 2.315191 6.470878 7.940547 7.774517 4.816369 23 C 7.399912 5.388164 5.502554 14.509890 4.332982 24 C 2.454883 6.711296 8.606232 5.395748 5.557896 25 C 6.398724 1.323689 1.353553 11.755322 4.127486 26 C 3.746161 7.843358 9.620017 4.833161 6.829801 27 C 2.830905 6.581750 8.659817 4.833696 5.643393 28 C 4.880749 8.714200 10.557431 3.511202 7.934422 29 C 4.216564 7.593137 9.686672 3.511404 6.934837 30 C 5.074062 8.606701 10.592777 2.591969 7.985349 31 C 6.468612 9.742942 11.734391 1.163411 9.304337 32 H 3.329294 4.966595 6.102445 10.940509 2.143366 33 H 2.969596 2.734581 4.159820 9.483050 2.160987 34 H 4.073802 3.303558 3.919815 11.139331 2.194416 35 H 2.799437 5.293515 7.178722 9.319634 2.834082 36 H 4.064422 5.510553 6.986973 11.066629 2.768378 37 H 3.256814 6.387289 7.988641 10.134021 3.502403 38 H 3.793484 1.917584 4.052118 9.746477 1.934177 39 H 5.279790 3.545461 4.959681 11.539047 2.710647 40 H 7.586652 6.078346 5.814869 15.074834 4.730523 41 H 7.581829 5.306063 5.861907 14.000979 4.714302 42 H 6.412362 3.228129 2.153226 12.904721 4.016951 43 H 3.359316 7.332649 8.684126 7.746325 5.836286 44 H 7.099965 2.103223 2.150471 11.915409 4.961059 45 H 4.111233 8.212562 9.824451 5.633536 7.107021 46 H 2.449646 5.895702 8.055560 5.652301 4.884085 47 H 5.847289 9.635857 11.396575 3.494430 8.904194 48 H 4.844801 7.772552 9.929847 3.495001 7.274330 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814836 4.491105 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457497 5.915105 4.280830 2.221027 19 C 4.438874 4.407600 2.451923 4.834523 5.829651 20 C 4.749214 4.804648 2.442783 4.687744 6.175916 21 C 4.910040 2.533988 3.634465 6.129085 5.439309 22 C 3.914219 4.586002 6.197346 4.757943 2.438770 23 C 5.074129 5.089101 2.797995 5.178462 6.532461 24 C 4.942932 5.584276 7.054908 5.333701 3.585189 25 C 5.644457 3.479007 4.239412 6.575181 6.147392 26 C 6.174396 6.688624 8.337753 6.626542 4.732203 27 C 5.224118 5.879820 7.088051 5.358381 4.123977 28 C 7.366482 7.826630 9.445928 7.698517 5.979959 29 C 6.587029 7.145043 8.358302 6.633201 5.509673 30 C 7.549176 8.031778 9.460649 7.706555 6.310352 31 C 8.923596 9.356339 10.761261 9.011714 7.720726 32 H 1.094141 2.814853 2.634800 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150203 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133911 35 H 2.167550 4.191156 3.542745 1.090972 2.748348 36 H 2.172171 4.239804 2.696162 1.092973 3.443070 37 H 2.164153 4.703090 4.011676 1.093112 2.718951 38 H 3.222967 2.410525 2.732879 3.787452 3.751569 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147834 5.092878 3.427757 5.607731 6.468713 41 H 5.633869 5.711213 3.427796 5.397230 7.034109 42 H 5.103304 2.873507 3.943815 6.408261 5.626385 43 H 4.947948 5.465526 7.199440 5.796881 3.498535 44 H 6.490811 4.462057 5.036966 7.289592 6.982591 45 H 6.362582 6.833668 8.594211 6.948813 4.863917 46 H 4.571323 5.317905 6.258468 4.576889 3.717022 47 H 8.305936 8.710388 10.422274 8.681986 6.876317 48 H 7.049436 7.600284 8.617994 6.949395 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648152 6.826299 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782369 4.309046 6.828269 4.544219 4.997716 22 C 6.662789 7.301171 1.373794 8.015700 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925622 7.810051 1.470282 9.276377 9.178206 25 C 4.912533 4.341974 7.251134 5.585456 5.076437 26 C 9.126995 9.158039 2.511219 10.493981 10.524768 27 C 8.142666 7.608422 2.482822 9.441241 8.976464 28 C 10.326764 10.156549 3.780605 11.685639 11.535624 29 C 9.464193 8.777866 3.762844 10.745977 10.135734 30 C 10.483977 9.991998 4.273870 11.806140 11.364953 31 C 11.830745 11.211227 5.702409 13.138375 12.574325 32 H 2.737852 3.859107 4.307596 3.969869 4.826642 33 H 4.140044 4.492533 3.632640 5.471896 5.749118 34 H 2.893291 4.121992 4.799234 4.169379 5.116497 35 H 4.550608 3.846180 4.098476 5.568720 4.994161 36 H 3.347449 3.009944 5.347787 4.129451 3.849080 37 H 4.527763 4.636980 4.296857 5.489773 5.580047 38 H 4.022889 2.899623 4.939127 5.077610 4.220349 39 H 3.352806 1.084095 6.620288 3.867722 2.148174 40 H 2.152978 3.867071 8.657554 1.083442 3.411898 41 H 3.843479 2.165798 8.929877 3.401673 1.084156 42 H 3.715682 4.803228 7.103201 4.406090 5.371587 43 H 7.581585 8.340987 2.220599 8.923552 9.593705 44 H 5.798799 4.892124 7.953622 6.368393 5.533184 45 H 9.239611 9.540150 2.745860 10.611013 10.882768 46 H 7.393680 6.663144 2.671016 8.644896 8.016465 47 H 11.250674 11.179919 4.655730 12.619308 12.558670 48 H 9.812825 8.870166 4.630147 11.038677 10.193146 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078187 8.854898 0.000000 24 C 7.824589 2.538564 9.812298 0.000000 25 C 2.091044 7.662746 5.632866 7.947965 0.000000 26 C 8.829360 3.025449 11.106019 1.403794 9.023719 27 C 8.036876 3.778161 9.784886 1.403225 7.812227 28 C 9.876176 4.409443 12.213775 2.425971 9.857491 29 C 9.171672 4.960038 11.020400 2.426864 8.756739 30 C 10.036676 5.219097 12.180707 2.803780 9.740268 31 C 11.265877 6.624003 13.452536 4.232337 10.820517 32 H 4.950258 4.211220 4.844608 5.688424 6.038152 33 H 3.198082 3.824764 6.131997 4.665080 3.871317 34 H 2.646750 4.615209 5.107986 6.066479 4.137748 35 H 6.410846 4.871564 5.727249 4.901598 6.527969 36 H 6.153632 5.781593 4.315875 6.398567 6.582419 37 H 7.009738 4.634220 5.932768 5.355339 7.593267 38 H 3.677089 5.671041 5.124260 5.635895 3.138828 39 H 4.687619 7.285941 3.372894 7.435123 4.276389 40 H 5.058649 8.515407 2.162745 9.990321 6.336676 41 H 5.779245 9.439999 2.145544 9.850809 5.539166 42 H 1.081145 6.945184 5.176068 8.214207 3.150664 43 H 7.614914 1.080595 9.826306 2.948789 8.471269 44 H 3.136799 8.480339 6.223305 8.509480 1.081494 45 H 8.945794 2.727641 11.342265 2.165853 9.366105 46 H 7.472810 4.044677 8.889753 2.147374 7.148049 47 H 10.704986 5.068021 13.198550 3.408812 10.744987 48 H 9.528048 5.902218 11.180889 3.410001 8.893741 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520930 8.394569 33 H 5.708446 5.023762 6.822070 6.258344 7.064853 34 H 7.066117 6.560738 8.293981 7.866601 8.653638 35 H 6.255866 4.668984 7.193454 5.858933 7.028332 36 H 7.707186 6.350289 8.764372 7.592836 8.719455 37 H 6.542130 5.514580 7.633480 6.769549 7.737450 38 H 6.934642 5.331842 7.797820 6.407229 7.572434 39 H 8.812578 7.055136 9.703364 8.132259 9.405401 40 H 11.149425 10.262824 12.389801 11.595002 12.599705 41 H 11.223671 9.517516 12.161547 10.599232 11.882329 42 H 9.151777 8.583970 10.278342 9.774453 10.567584 43 H 2.916966 4.325222 4.253997 5.325393 5.300531 44 H 9.582602 8.226113 10.304280 9.050250 10.063748 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384803 3.251649 0.000000 34 H 10.016960 2.606219 1.778850 0.000000 35 H 8.269233 3.059450 4.266821 4.749617 0.000000 36 H 9.998137 2.496746 4.716832 4.526856 1.776020 37 H 9.044985 2.473780 4.854940 4.877592 1.774120 38 H 8.742509 4.034329 2.601248 3.460971 3.493048 39 H 10.555995 4.319699 4.530221 4.581098 3.546428 40 H 13.958616 4.494195 6.149632 4.650788 6.437660 41 H 13.028856 5.806658 6.602041 6.115929 5.556293 42 H 11.842580 4.914952 3.580113 2.546624 6.846561 43 H 6.634818 5.143026 4.667070 5.398033 5.927127 44 H 11.047511 6.969085 4.766397 5.189974 7.122486 45 H 4.580813 6.844864 5.865853 7.050661 6.737484 46 H 4.596481 5.573978 4.588207 6.089789 3.781741 47 H 2.676233 8.956401 7.684948 9.113111 8.222553 48 H 2.676185 8.049024 6.780380 8.413816 6.059054 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990471 4.822311 0.000000 39 H 3.172063 4.712608 2.411790 0.000000 40 H 4.930482 6.132243 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300607 42 H 6.420138 7.187043 4.508410 5.357728 4.702286 43 H 6.815460 5.592499 6.667494 8.347235 9.355081 44 H 7.266483 8.339001 3.662842 4.660631 7.154874 45 H 8.032698 6.783853 7.431884 9.306701 11.177761 46 H 5.499936 4.866891 4.470411 6.054665 9.518179 47 H 9.758756 8.563472 8.810099 10.753462 13.285545 48 H 7.825633 7.159775 6.524764 8.119458 11.945107 41 42 43 44 45 41 H 0.000000 42 H 6.242882 0.000000 43 H 10.485526 7.610377 0.000000 44 H 5.806685 4.167878 9.291132 0.000000 45 H 11.654241 9.146103 2.249348 10.006669 0.000000 46 H 8.509545 8.080246 4.798976 7.538795 4.298494 47 H 13.206997 11.060124 4.700283 11.197258 2.451451 48 H 10.551838 10.217325 6.348167 9.072682 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741425 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2523058043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3374 2809. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.10D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000476 -0.000003141 -0.000002070 2 9 0.000000311 -0.000002320 -0.000000729 3 9 -0.000000146 0.000001435 -0.000000233 4 8 -0.000000216 0.000001497 0.000000617 5 7 -0.000000019 -0.000000964 0.000002903 6 7 0.000000072 -0.000000240 -0.000001381 7 7 -0.000000175 0.000000362 0.000003798 8 7 -0.000000113 -0.000001106 0.000005298 9 7 -0.000000282 0.000002402 -0.000000006 10 6 -0.000000017 0.000000087 0.000000079 11 6 0.000000106 -0.000000387 -0.000001694 12 6 0.000000115 -0.000001361 0.000001310 13 6 -0.000000030 0.000000419 0.000000033 14 6 -0.000000029 0.000001113 -0.000002842 15 6 0.000000152 -0.000001062 -0.000001674 16 6 0.000000110 -0.000000747 -0.000000507 17 6 -0.000000241 0.000002000 0.000000339 18 6 0.000000245 -0.000001215 -0.000001432 19 6 0.000000041 -0.000000474 -0.000000539 20 6 -0.000000278 0.000002362 0.000000255 21 6 0.000000109 -0.000001920 0.000003850 22 6 0.000000370 -0.000002803 -0.000001851 23 6 -0.000000142 0.000001089 -0.000000103 24 6 0.000000079 -0.000000449 -0.000001174 25 6 -0.000000152 0.000000233 0.000005057 26 6 0.000000204 -0.000001358 -0.000001275 27 6 -0.000000116 0.000001206 -0.000000698 28 6 0.000000132 -0.000000618 -0.000001023 29 6 -0.000000189 0.000001965 -0.000000436 30 6 -0.000000108 0.000001026 -0.000000528 31 6 -0.000000228 0.000001795 -0.000000245 32 1 0.000000236 -0.000001349 -0.000002130 33 1 0.000000123 -0.000001500 0.000001433 34 1 0.000000270 -0.000002499 0.000000876 35 1 -0.000000161 0.000002066 -0.000002440 36 1 -0.000000080 0.000001576 -0.000002913 37 1 0.000000067 0.000000719 -0.000004101 38 1 -0.000000240 0.000001530 0.000001803 39 1 -0.000000379 0.000002954 0.000000641 40 1 0.000000210 -0.000001438 -0.000000841 41 1 -0.000000443 0.000003581 0.000000521 42 1 0.000000234 -0.000003023 0.000003416 43 1 0.000000517 -0.000003810 -0.000002012 44 1 -0.000000367 0.000001210 0.000006067 45 1 0.000000366 -0.000002663 -0.000001584 46 1 -0.000000209 0.000001925 -0.000000653 47 1 0.000000192 -0.000001355 -0.000001071 48 1 -0.000000378 0.000003250 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000015 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 119 DE= 3.68D-11 DEPred=-4.35D-12 R=-8.47D+00 Trust test=-8.47D+00 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 0 Eigenvalues --- 0.00044 0.00199 0.00313 0.00353 0.00492 Eigenvalues --- 0.00542 0.01000 0.01219 0.01375 0.01491 Eigenvalues --- 0.01759 0.01812 0.01869 0.01954 0.02061 Eigenvalues --- 0.02108 0.02130 0.02152 0.02164 0.02167 Eigenvalues --- 0.02183 0.02193 0.02197 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02336 Eigenvalues --- 0.02451 0.02505 0.02968 0.03768 0.04222 Eigenvalues --- 0.04771 0.04918 0.05184 0.05550 0.05606 Eigenvalues --- 0.05668 0.05907 0.06067 0.06325 0.06756 Eigenvalues --- 0.06869 0.07985 0.08975 0.09279 0.12408 Eigenvalues --- 0.13267 0.14721 0.15005 0.15830 0.15935 Eigenvalues --- 0.15968 0.15999 0.16007 0.16009 0.16012 Eigenvalues --- 0.16062 0.16128 0.16278 0.16411 0.17237 Eigenvalues --- 0.17838 0.18608 0.19713 0.20628 0.21705 Eigenvalues --- 0.22408 0.22567 0.22997 0.23480 0.23946 Eigenvalues --- 0.24002 0.24240 0.24599 0.24825 0.24975 Eigenvalues --- 0.25113 0.25822 0.26089 0.26256 0.27242 Eigenvalues --- 0.27695 0.28934 0.29404 0.30625 0.31705 Eigenvalues --- 0.32119 0.33077 0.33363 0.34418 0.34477 Eigenvalues --- 0.34512 0.34642 0.34736 0.34834 0.35258 Eigenvalues --- 0.35391 0.35402 0.35442 0.35487 0.35526 Eigenvalues --- 0.35607 0.35646 0.35911 0.36032 0.36304 Eigenvalues --- 0.37729 0.40760 0.41434 0.41938 0.42274 Eigenvalues --- 0.42875 0.43192 0.44773 0.45070 0.45450 Eigenvalues --- 0.46335 0.46962 0.47228 0.47538 0.47596 Eigenvalues --- 0.47709 0.48609 0.49653 0.50758 0.51809 Eigenvalues --- 0.53088 0.54497 0.55684 0.56434 0.61004 Eigenvalues --- 0.62132 0.65198 1.25373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-4.41242237D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.41950190D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92019 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80482 -0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72555 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 -0.00000 -0.00000 -3.11946 D13 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24659 D32 -2.98885 -0.00000 0.00000 -0.00001 -0.00001 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00001 -0.00001 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82351 D35 1.22424 -0.00000 0.00000 -0.00001 -0.00001 1.22423 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00001 1.17166 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89264 -0.00000 0.00000 -0.00001 -0.00001 -0.89265 D39 1.15748 -0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01310 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 -0.00002 -0.00002 1.92717 D64 -1.24574 -0.00000 0.00000 -0.00002 -0.00002 -1.24576 D65 -2.17266 -0.00000 0.00000 -0.00002 -0.00002 -2.17267 D66 0.93760 -0.00000 0.00000 -0.00002 -0.00002 0.93758 D67 -0.11051 -0.00000 0.00000 -0.00002 -0.00002 -0.11053 D68 2.99974 -0.00000 0.00000 -0.00002 -0.00002 2.99973 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12053 0.00000 0.00000 -0.00000 -0.00000 -3.12053 D90 0.02138 0.00000 0.00000 -0.00000 -0.00000 0.02138 D91 0.01995 0.00000 0.00000 -0.00000 -0.00000 0.01994 D92 -3.12132 -0.00000 0.00000 -0.00001 -0.00001 -3.12133 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 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 0.000022 0.000004 NO Predicted change in Energy=-2.277632D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713767 2.562430 2 9 0 -3.569251 -1.143971 1.731345 3 9 0 -7.010167 -1.112400 -1.439012 4 8 0 -0.873667 0.291281 -1.258009 5 7 0 -2.131478 2.040656 0.731703 6 7 0 1.550474 -1.017443 0.229471 7 7 0 -1.824205 2.743511 -0.380948 8 7 0 -3.485756 3.761318 0.752655 9 7 0 8.661946 0.927520 -1.671020 10 6 0 -1.561457 -0.209433 -0.138597 11 6 0 -0.886584 -1.561866 0.255936 12 6 0 -1.438708 0.801552 1.026243 13 6 0 -3.038260 -0.457413 -0.476344 14 6 0 -0.805187 -2.513034 -0.941184 15 6 0 0.478585 -1.382887 0.865906 16 6 0 -3.968997 -0.908067 0.461425 17 6 0 -3.519363 -0.241661 -1.770112 18 6 0 2.652347 -0.968148 1.054878 19 6 0 -5.304110 -1.135618 0.170100 20 6 0 -4.850926 -0.455909 -2.113851 21 6 0 -3.122977 2.659224 1.391463 22 6 0 2.404350 -1.315396 2.360721 23 6 0 -5.722295 -0.899867 -1.131302 24 6 0 3.949169 -0.565485 0.491102 25 6 0 -2.666657 3.762966 -0.324925 26 6 0 5.113457 -0.519673 1.274027 27 6 0 4.034995 -0.215440 -0.865049 28 6 0 6.325594 -0.136974 0.724154 29 6 0 5.242180 0.168875 -1.426841 30 6 0 6.397480 0.210519 -0.633518 31 6 0 7.645527 0.605684 -1.205359 32 1 0 -1.526740 -2.011916 1.020657 33 1 0 -0.380805 1.026758 1.183430 34 1 0 -1.859971 0.400827 1.948011 35 1 0 -0.152247 -2.099647 -1.711249 36 1 0 -1.796754 -2.677388 -1.370572 37 1 0 -0.403608 -3.479045 -0.624244 38 1 0 -1.072806 1.246471 -1.314438 39 1 0 -2.815686 0.097151 -2.521982 40 1 0 -5.988982 -1.484031 0.933909 41 1 0 -5.210744 -0.284924 -3.122161 42 1 0 -3.536309 2.282141 2.316579 43 1 0 3.087458 -1.360499 3.196793 44 1 0 -2.681050 4.529541 -1.087673 45 1 0 5.079869 -0.785908 2.325181 46 1 0 3.137087 -0.249183 -1.471472 47 1 0 7.218670 -0.105729 1.339028 48 1 0 5.296512 0.437541 -2.476509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753221 4.678896 0.000000 4 O 4.610597 4.273448 6.297596 0.000000 5 N 5.075395 3.634325 6.201240 2.932806 0.000000 6 N 2.562361 5.336967 8.722238 3.130785 4.812585 7 N 5.930075 4.755994 6.548417 2.772398 1.351449 8 N 7.155934 5.002666 6.401407 4.786119 2.189792 9 N 9.352613 12.863488 15.806018 9.565735 11.113511 10 C 3.861218 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392979 3.841130 12 C 3.672103 2.970091 6.386067 2.407791 1.449849 13 C 5.017563 2.372172 4.139056 2.420126 2.919242 14 C 3.916357 4.081273 6.380547 2.822986 5.029283 15 C 1.749924 4.146207 7.840103 3.023647 4.307097 16 C 5.229514 1.352089 3.591953 3.738443 3.484895 17 C 6.259353 3.616193 3.612967 2.746995 3.659819 18 C 2.537978 6.260734 9.980204 4.400952 5.660594 19 C 6.536792 2.333944 2.345295 4.868713 4.524346 20 C 7.405308 4.111162 2.355570 4.136345 4.661052 21 C 5.958766 3.844342 6.111218 4.205503 1.342007 22 C 1.711966 6.009110 10.154423 5.140235 5.872863 23 C 7.497864 3.590255 1.341071 4.994406 5.001143 24 C 3.979085 7.641955 11.141431 5.201267 6.619978 25 C 7.072213 5.396383 6.623932 4.017220 2.090271 26 C 4.702261 8.717127 12.437611 6.550917 7.703148 27 C 4.977247 8.088756 11.096377 4.950368 6.757586 28 C 6.077373 9.996821 13.545231 7.479421 8.732938 29 C 6.294724 9.451932 12.319165 6.119401 7.907826 30 C 6.767011 10.332616 13.496812 7.298362 8.829289 31 C 8.191564 11.724195 14.757905 8.525156 10.069815 32 H 2.767125 2.330291 6.076765 3.305078 4.107619 33 H 3.270253 3.895954 7.443228 2.597010 2.072897 34 H 3.416072 2.314084 6.347149 3.356093 2.059650 35 H 4.385231 4.943752 6.933962 2.538191 5.198796 36 H 4.784495 3.887802 5.443670 3.110909 5.176054 37 H 3.821741 4.585048 7.064805 3.852009 5.940642 38 H 5.207853 4.606869 6.389996 0.977358 2.436844 39 H 6.469661 4.494334 4.497723 2.325243 3.851210 40 H 6.938363 2.570340 2.609920 5.841463 5.229211 41 H 8.360994 5.195092 2.599159 4.755767 5.453665 42 H 5.866367 3.475892 6.139630 4.881687 2.131596 43 H 2.446067 6.819544 11.113697 6.185801 6.699388 44 H 8.005344 6.397226 7.120126 4.610693 3.131567 45 H 4.432916 8.676873 12.666677 7.031655 7.907728 46 H 4.909960 7.485563 10.183957 4.052631 6.152651 47 H 6.775318 10.844865 14.532402 8.508122 9.612548 48 H 7.118628 9.940270 12.447211 6.291045 8.248493 6 7 8 9 10 6 N 0.000000 7 N 5.089778 0.000000 8 N 6.962319 2.254271 0.000000 9 N 7.613657 10.720142 12.707134 0.000000 10 C 3.236120 2.974500 4.501569 10.399950 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588704 2.428991 3.609082 10.455348 1.547260 13 C 4.676354 3.424754 4.416829 11.842302 1.535094 14 C 3.025949 5.383635 7.030080 10.099340 2.553951 15 C 1.299056 4.887192 6.495512 8.873634 2.558866 16 C 5.525425 4.317841 4.703350 12.940534 2.577666 17 C 5.504853 3.703322 4.731736 12.237691 2.548779 18 C 1.377625 5.989785 7.754708 6.865811 4.444792 19 C 6.855860 5.240328 5.256022 14.237169 3.867889 20 C 6.839912 4.732894 5.278783 13.590720 3.844864 21 C 6.058816 2.198944 1.324499 12.298862 3.606747 22 C 2.315191 6.470869 7.940545 7.774517 4.816365 23 C 7.399912 5.388167 5.502549 14.509894 4.332982 24 C 2.454883 6.711316 8.606261 5.395748 5.557904 25 C 6.398738 1.323689 1.353553 11.755380 4.127486 26 C 3.746161 7.843371 9.620041 4.833160 6.829805 27 C 2.830905 6.581790 8.659865 4.833696 5.643407 28 C 4.880749 8.714222 10.557466 3.511202 7.934430 29 C 4.216565 7.593184 9.686729 3.511404 6.934852 30 C 5.074062 8.606738 10.592828 2.591969 7.985361 31 C 6.468612 9.742986 11.734449 1.163411 9.304351 32 H 3.329294 4.966595 6.102442 10.940508 2.143366 33 H 2.969618 2.734579 4.159821 9.483093 2.160987 34 H 4.073819 3.303558 3.919815 11.139368 2.194416 35 H 2.799432 5.293517 7.178720 9.319622 2.834081 36 H 4.064417 5.510558 6.986970 11.066617 2.768379 37 H 3.256801 6.387292 7.988639 10.133993 3.502403 38 H 3.793489 1.917585 4.052117 9.746500 1.934177 39 H 5.279789 3.545460 4.959674 11.539050 2.710647 40 H 7.586655 6.078350 5.814868 15.074844 4.730523 41 H 7.581826 5.306064 5.861899 14.000977 4.714302 42 H 6.412381 3.228129 2.153226 12.904781 4.016948 43 H 3.359316 7.332636 8.684121 7.746325 5.836282 44 H 7.099978 2.103223 2.150471 11.915469 4.961059 45 H 4.111233 8.212562 9.824461 5.633536 7.107021 46 H 2.449647 5.895751 8.055614 5.652301 4.884103 47 H 5.847289 9.635874 11.396606 3.494429 8.904200 48 H 4.844802 7.772611 9.929916 3.495001 7.274349 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530084 0.000000 14 C 1.531156 3.906225 3.070549 0.000000 15 C 1.505915 2.910927 3.876382 2.488147 0.000000 16 C 3.157681 3.105508 1.395984 3.814829 4.491107 17 C 3.574820 3.638272 1.397084 3.634969 4.922862 18 C 3.676253 4.457509 5.915108 4.280826 2.221027 19 C 4.438874 4.407601 2.451923 4.834515 5.829653 20 C 4.749215 4.804647 2.442783 4.687741 6.175915 21 C 4.910039 2.533987 3.634460 6.129082 5.439312 22 C 3.914219 4.586000 6.197345 4.757945 2.438770 23 C 5.074128 5.089101 2.797996 5.178456 6.532462 24 C 4.942932 5.584298 7.054913 5.333694 3.585189 25 C 5.644457 3.479006 4.239412 6.575182 6.147392 26 C 6.174396 6.688640 8.337756 6.626537 4.732203 27 C 5.224118 5.879854 7.088059 5.358367 4.123978 28 C 7.366482 7.826652 9.445933 7.698510 5.979960 29 C 6.587029 7.145080 8.358312 6.633186 5.509674 30 C 7.549176 8.031810 9.460657 7.706544 6.310352 31 C 8.923596 9.356374 10.761271 9.011701 7.720726 32 H 1.094141 2.814850 2.634803 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150206 2.577937 34 H 2.768170 1.089816 2.828858 4.236815 3.133916 35 H 2.167550 4.191158 3.542739 1.090972 2.748349 36 H 2.172171 4.239804 2.696159 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718950 38 H 3.222967 2.410524 2.732880 3.787455 3.751565 39 H 3.767042 3.870679 2.131131 3.654326 4.951820 40 H 5.147832 5.092879 3.427757 5.607722 6.468715 41 H 5.633869 5.711212 3.427796 5.397228 7.034107 42 H 5.103301 2.873507 3.943808 6.408256 5.626389 43 H 4.947948 5.465521 7.199438 5.796884 3.498535 44 H 6.490812 4.462057 5.036966 7.289594 6.982591 45 H 6.362581 6.833675 8.594212 6.948812 4.863917 46 H 4.571324 5.317944 6.258479 4.576872 3.717023 47 H 8.305936 8.710407 10.422278 8.681980 6.876317 48 H 7.049436 7.600327 8.618006 6.949378 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648157 6.826298 0.000000 19 C 1.385344 2.783685 8.007252 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782365 4.309039 6.828286 4.544215 4.997708 22 C 6.662792 7.301169 1.373794 8.015704 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925629 7.810052 1.470282 9.276382 9.178205 25 C 4.912534 4.341971 7.251144 5.585457 5.076435 26 C 9.127001 9.158038 2.511219 10.493987 10.524767 27 C 8.142675 7.608426 2.482822 9.441247 8.976465 28 C 10.326772 10.156550 3.780605 11.685645 11.535623 29 C 9.464203 8.777870 3.762844 10.745984 10.135736 30 C 10.483987 9.992001 4.273870 11.806147 11.364953 31 C 11.830756 11.211231 5.702409 13.138384 12.574326 32 H 2.737854 3.859111 4.307596 3.969871 4.826646 33 H 4.140044 4.492532 3.632655 5.471896 5.749117 34 H 2.893291 4.121991 4.799249 4.169380 5.116496 35 H 4.550599 3.846172 4.098475 5.568709 4.994152 36 H 3.347439 3.009946 5.347785 4.129440 3.849078 37 H 4.527759 4.636981 4.296850 5.489768 5.580047 38 H 4.022891 2.899624 4.939126 5.077611 4.220350 39 H 3.352806 1.084095 6.620285 3.867723 2.148173 40 H 2.152978 3.867071 8.657559 1.083442 3.411898 41 H 3.843479 2.165798 8.929874 3.401672 1.084156 42 H 3.715675 4.803219 7.103220 4.406083 5.371577 43 H 7.581588 8.340984 2.220599 8.923556 9.593704 44 H 5.798802 4.892123 7.953630 6.368396 5.533183 45 H 9.239615 9.540147 2.745860 10.611018 10.882766 46 H 7.393690 6.663150 2.671016 8.644903 8.016467 47 H 11.250682 11.179919 4.655730 12.619315 12.558669 48 H 9.812837 8.870172 4.630147 11.038685 10.193149 21 22 23 24 25 21 C 0.000000 22 C 6.876657 0.000000 23 C 5.078181 8.854900 0.000000 24 C 7.824618 2.538564 9.812299 0.000000 25 C 2.091044 7.662739 5.632866 7.947989 0.000000 26 C 8.829384 3.025449 11.106020 1.403795 9.023737 27 C 8.036921 3.778161 9.784889 1.403225 7.812271 28 C 9.876210 4.409443 12.213778 2.425971 9.857519 29 C 9.171725 4.960038 11.020403 2.426864 8.756792 30 C 10.036723 5.219097 12.180710 2.803780 9.740313 31 C 11.265931 6.624003 13.452540 4.232337 10.820569 32 H 4.950254 4.211220 4.844612 5.688424 6.038150 33 H 3.198083 3.824760 6.131997 4.665107 3.871316 34 H 2.646750 4.615213 5.107986 6.066502 4.137748 35 H 6.410844 4.871568 5.727237 4.901593 6.527969 36 H 6.153627 5.781595 4.315867 6.398561 6.582421 37 H 7.009735 4.634223 5.932765 5.355324 7.593267 38 H 3.677088 5.671030 5.124262 5.635902 3.138828 39 H 4.687611 7.285936 3.372894 7.435121 4.276385 40 H 5.058647 8.515413 2.162745 9.990328 6.336678 41 H 5.779237 9.439996 2.145544 9.850806 5.539162 42 H 1.081145 6.945189 5.176059 8.214239 3.150664 43 H 7.614912 1.080595 9.826308 2.948789 8.471258 44 H 3.136799 8.480331 6.223307 8.509501 1.081494 45 H 8.945806 2.727640 11.342267 2.165852 9.366108 46 H 7.472860 4.044677 8.889756 2.147374 7.148102 47 H 10.705017 5.068020 13.198552 3.408812 10.745010 48 H 9.528110 5.902218 11.180893 3.410001 8.893808 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141344 8.078519 7.520929 8.394568 33 H 5.708465 5.023804 6.822096 6.258389 7.064891 34 H 7.066136 6.560771 8.294006 7.866637 8.653670 35 H 6.255864 4.668971 7.193449 5.858919 7.028322 36 H 7.707182 6.350278 8.764366 7.592824 8.719445 37 H 6.542120 5.514554 7.633465 6.769521 7.737427 38 H 6.934643 5.331863 7.797827 6.407254 7.572452 39 H 8.812575 7.055138 9.703362 8.132262 9.405402 40 H 11.149432 10.262831 12.389809 11.595010 12.599714 41 H 11.223668 9.517514 12.161543 10.599230 11.882327 42 H 9.151805 8.584015 10.278379 9.774506 10.567633 43 H 2.916966 4.325222 4.253996 5.325393 5.300531 44 H 9.582616 8.226157 10.304306 9.050305 10.063792 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146667 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384844 3.251645 0.000000 34 H 10.016995 2.606215 1.778850 0.000000 35 H 8.269222 3.059450 4.266827 4.749618 0.000000 36 H 9.998126 2.496745 4.716835 4.526853 1.776020 37 H 9.044959 2.473781 4.854942 4.877592 1.774119 38 H 8.742530 4.034329 2.601247 3.460971 3.493050 39 H 10.555997 4.319704 4.530220 4.581097 3.546424 40 H 13.958625 4.494196 6.149632 4.650788 6.437648 41 H 13.028853 5.806663 6.602040 6.115928 5.556284 42 H 11.842635 4.914947 3.580115 2.546624 6.846557 43 H 6.634818 5.143027 4.667062 5.398034 5.927132 44 H 11.047565 6.969085 4.766396 5.189974 7.122488 45 H 4.580813 6.844863 5.865860 7.050672 6.737486 46 H 4.596481 5.573977 4.588256 6.089825 3.781724 47 H 2.676233 8.956400 7.684970 9.113133 8.222550 48 H 2.676185 8.049023 6.780432 8.413856 6.059037 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990479 4.822313 0.000000 39 H 3.172071 4.712612 2.411790 0.000000 40 H 4.930468 6.132236 6.056360 4.951074 0.000000 41 H 4.521867 6.288924 4.768183 2.498499 4.300607 42 H 6.420129 7.187038 4.508408 5.357719 4.702279 43 H 6.815463 5.592504 6.667480 8.347229 9.355087 44 H 7.266487 8.339002 3.662843 4.660628 7.154877 45 H 8.032697 6.783850 7.431878 9.306695 11.177767 46 H 5.499922 4.866860 4.470441 6.054670 9.518185 47 H 9.758752 8.563459 8.810103 10.753459 13.285553 48 H 7.825618 7.159742 6.524798 8.119464 11.945115 41 42 43 44 45 41 H 0.000000 42 H 6.242871 0.000000 43 H 10.485523 7.610380 0.000000 44 H 5.806683 4.167879 9.291119 0.000000 45 H 11.654237 9.146121 2.249347 10.006670 0.000000 46 H 8.509545 8.080294 4.798977 7.538848 4.298494 47 H 13.206993 11.060159 4.700282 11.197280 2.451451 48 H 10.551837 10.217386 6.348167 9.072752 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741429 0.0622862 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2517861320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2296 1767. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 4.02D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 3 cycles NFock= 3 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 0.000000351 -0.000003137 -0.000002174 2 9 0.000000280 -0.000002294 -0.000000844 3 9 -0.000000168 0.000001426 -0.000000216 4 8 -0.000000150 0.000001439 0.000000560 5 7 0.000000118 -0.000001159 0.000002985 6 7 0.000000089 -0.000000256 -0.000001301 7 7 -0.000000161 0.000000380 0.000003638 8 7 0.000000068 -0.000001118 0.000005117 9 7 -0.000000279 0.000002430 -0.000000012 10 6 0.000000016 0.000000050 0.000000105 11 6 0.000000096 -0.000000362 -0.000001625 12 6 0.000000114 -0.000001329 0.000001315 13 6 -0.000000082 0.000000462 -0.000000141 14 6 -0.000000015 0.000001054 -0.000002895 15 6 0.000000294 -0.000001076 -0.000001601 16 6 0.000000077 -0.000000821 -0.000000202 17 6 -0.000000271 0.000001981 0.000000307 18 6 0.000000037 -0.000001182 -0.000001569 19 6 0.000000152 -0.000000467 -0.000000419 20 6 -0.000000313 0.000002344 0.000000288 21 6 -0.000000016 -0.000001746 0.000003823 22 6 0.000000487 -0.000002845 -0.000001826 23 6 -0.000000115 0.000001169 -0.000000328 24 6 0.000000146 -0.000000460 -0.000001101 25 6 -0.000000375 0.000000313 0.000005302 26 6 0.000000231 -0.000001369 -0.000001252 27 6 -0.000000108 0.000001253 -0.000000852 28 6 0.000000074 -0.000000658 -0.000000903 29 6 -0.000000225 0.000001950 -0.000000413 30 6 -0.000000078 0.000001066 -0.000000647 31 6 -0.000000259 0.000001764 -0.000000212 32 1 0.000000238 -0.000001342 -0.000002139 33 1 0.000000130 -0.000001487 0.000001431 34 1 0.000000249 -0.000002506 0.000000887 35 1 -0.000000154 0.000002082 -0.000002439 36 1 -0.000000082 0.000001588 -0.000002907 37 1 0.000000048 0.000000743 -0.000004095 38 1 -0.000000271 0.000001569 0.000001810 39 1 -0.000000357 0.000002939 0.000000659 40 1 0.000000176 -0.000001442 -0.000000826 41 1 -0.000000445 0.000003578 0.000000531 42 1 0.000000234 -0.000003035 0.000003467 43 1 0.000000558 -0.000003826 -0.000001970 44 1 -0.000000341 0.000001150 0.000006080 45 1 0.000000383 -0.000002652 -0.000001593 46 1 -0.000000195 0.000001927 -0.000000624 47 1 0.000000207 -0.000001353 -0.000001054 48 1 -0.000000392 0.000003263 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000032 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 120 DE= -1.00D-11 DEPred=-2.28D-12 R= 4.39D+00 Trust test= 4.39D+00 RLast= 4.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 -1 Eigenvalues --- 0.00047 0.00196 0.00315 0.00352 0.00502 Eigenvalues --- 0.00544 0.01000 0.01220 0.01375 0.01491 Eigenvalues --- 0.01762 0.01811 0.01873 0.01954 0.02061 Eigenvalues --- 0.02109 0.02131 0.02153 0.02164 0.02167 Eigenvalues --- 0.02183 0.02193 0.02197 0.02227 0.02237 Eigenvalues --- 0.02248 0.02261 0.02268 0.02296 0.02340 Eigenvalues --- 0.02451 0.02505 0.02968 0.03766 0.04178 Eigenvalues --- 0.04770 0.04911 0.05180 0.05549 0.05605 Eigenvalues --- 0.05668 0.05919 0.06069 0.06322 0.06757 Eigenvalues --- 0.06877 0.07989 0.08981 0.09283 0.12421 Eigenvalues --- 0.13414 0.14681 0.15009 0.15827 0.15935 Eigenvalues --- 0.15967 0.15999 0.16007 0.16009 0.16012 Eigenvalues --- 0.16063 0.16127 0.16280 0.16416 0.17269 Eigenvalues --- 0.17834 0.18600 0.19690 0.20741 0.21714 Eigenvalues --- 0.22410 0.22574 0.22976 0.23470 0.23957 Eigenvalues --- 0.24012 0.24247 0.24601 0.24824 0.24975 Eigenvalues --- 0.25113 0.25824 0.26099 0.26278 0.27275 Eigenvalues --- 0.27690 0.28948 0.29406 0.30627 0.31741 Eigenvalues --- 0.32200 0.33206 0.33473 0.34420 0.34480 Eigenvalues --- 0.34517 0.34648 0.34779 0.34835 0.35258 Eigenvalues --- 0.35391 0.35401 0.35445 0.35487 0.35530 Eigenvalues --- 0.35608 0.35648 0.35910 0.36036 0.36313 Eigenvalues --- 0.37848 0.40775 0.41434 0.41943 0.42270 Eigenvalues --- 0.42877 0.43216 0.44754 0.45067 0.45461 Eigenvalues --- 0.46334 0.46967 0.47301 0.47545 0.47613 Eigenvalues --- 0.47714 0.48624 0.49660 0.50813 0.51812 Eigenvalues --- 0.53088 0.54496 0.55663 0.56442 0.61023 Eigenvalues --- 0.62141 0.65242 1.25365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.64662138D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.72990877D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 -0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 -0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 -0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92019 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 -0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 0.00000 0.00000 0.00000 0.00000 1.90527 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89932 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 -0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 -0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00001 -0.00001 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72555 0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 -0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00001 0.00001 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11946 0.00000 0.00000 0.00001 0.00001 -3.11945 D13 2.12778 0.00000 0.00000 0.00001 0.00001 2.12778 D14 -2.06823 0.00000 0.00000 0.00001 0.00001 -2.06822 D15 -0.01047 0.00000 0.00000 0.00001 0.00001 -0.01046 D16 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00001 0.00001 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00001 0.00001 -0.92453 D31 1.24659 0.00000 0.00000 0.00001 0.00001 1.24660 D32 -2.98885 0.00000 0.00000 0.00001 0.00001 -2.98884 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82351 0.00000 0.00000 0.00001 0.00001 -0.82350 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22424 D36 1.17166 0.00000 0.00000 0.00001 0.00001 1.17168 D37 -2.94039 0.00000 0.00000 0.00001 0.00001 -2.94038 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89264 D39 1.15748 -0.00000 0.00000 -0.00000 -0.00000 1.15747 D40 -0.92716 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09942 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01310 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92717 0.00000 0.00000 0.00004 0.00004 1.92721 D64 -1.24576 0.00000 0.00000 0.00004 0.00004 -1.24572 D65 -2.17267 0.00000 0.00000 0.00004 0.00004 -2.17264 D66 0.93758 0.00000 0.00000 0.00004 0.00004 0.93762 D67 -0.11053 0.00000 0.00000 0.00004 0.00004 -0.11049 D68 2.99973 0.00000 0.00000 0.00004 0.00004 2.99976 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 0.00001 0.00001 3.13868 D87 -3.14054 -0.00000 0.00000 -0.00001 -0.00001 -3.14055 D88 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12053 0.00000 0.00000 0.00007 0.00007 -3.12046 D90 0.02138 0.00000 0.00000 0.00007 0.00007 0.02145 D91 0.01994 0.00000 0.00000 0.00007 0.00007 0.02002 D92 -3.12133 0.00000 0.00000 0.00008 0.00008 -3.12125 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00001 0.00001 -3.14101 D102 0.00199 0.00000 0.00000 0.00001 0.00001 0.00200 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 0.00001 0.00001 -3.13991 D105 3.14126 -0.00000 0.00000 -0.00001 -0.00001 3.14125 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D107 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 0.00000 0.00000 -0.00001 -0.00001 3.13988 D112 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D121 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000457 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-1.295199D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713834 2.562426 2 9 0 -3.569244 -1.143928 1.731367 3 9 0 -7.010185 -1.112376 -1.438963 4 8 0 -0.873665 0.291231 -1.258037 5 7 0 -2.131434 2.040657 0.731656 6 7 0 1.550463 -1.017457 0.229480 7 7 0 -1.824164 2.743486 -0.381012 8 7 0 -3.485683 3.761343 0.752593 9 7 0 8.661900 0.927649 -1.670984 10 6 0 -1.561452 -0.209455 -0.138610 11 6 0 -0.886593 -1.561890 0.255941 12 6 0 -1.438680 0.801549 1.026212 13 6 0 -3.038262 -0.457422 -0.476340 14 6 0 -0.805205 -2.513073 -0.941166 15 6 0 0.478577 -1.382918 0.865911 16 6 0 -3.968997 -0.908045 0.461446 17 6 0 -3.519371 -0.241692 -1.770109 18 6 0 2.652338 -0.968178 1.054884 19 6 0 -5.304115 -1.135583 0.170136 20 6 0 -4.850940 -0.455928 -2.113833 21 6 0 -3.122915 2.659255 1.391418 22 6 0 2.404348 -1.315457 2.360720 23 6 0 -5.722307 -0.899853 -1.131268 24 6 0 3.949155 -0.565489 0.491113 25 6 0 -2.666599 3.762956 -0.324998 26 6 0 5.113462 -0.519765 1.274015 27 6 0 4.034954 -0.215326 -0.865009 28 6 0 6.325592 -0.137033 0.724148 29 6 0 5.242132 0.169023 -1.426795 30 6 0 6.397450 0.210582 -0.633494 31 6 0 7.645489 0.605783 -1.205328 32 1 0 -1.526754 -2.011923 1.020668 33 1 0 -0.380772 1.026741 1.183387 34 1 0 -1.859941 0.400845 1.947990 35 1 0 -0.152256 -2.099705 -1.711233 36 1 0 -1.796772 -2.677419 -1.370556 37 1 0 -0.403641 -3.479087 -0.624213 38 1 0 -1.072795 1.246422 -1.314481 39 1 0 -2.815695 0.097096 -2.521991 40 1 0 -5.988987 -1.483972 0.933957 41 1 0 -5.210764 -0.284959 -3.122144 42 1 0 -3.536241 2.282197 2.316547 43 1 0 3.087458 -1.360570 3.196789 44 1 0 -2.680989 4.529516 -1.087761 45 1 0 5.079896 -0.786100 2.325145 46 1 0 3.137032 -0.249003 -1.471413 47 1 0 7.218683 -0.105857 1.339004 48 1 0 5.296443 0.437783 -2.476440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753218 4.678896 0.000000 4 O 4.610623 4.273449 6.297596 0.000000 5 N 5.075436 3.634323 6.201243 2.932807 0.000000 6 N 2.562361 5.336952 8.722236 3.130777 4.812547 7 N 5.930118 4.755990 6.548415 2.772395 1.351449 8 N 7.155975 5.002666 6.401419 4.786120 2.189792 9 N 9.352613 12.863449 15.806005 9.565697 11.113395 10 C 3.861237 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090015 6.369705 2.392980 3.841130 12 C 3.672140 2.970089 6.386068 2.407791 1.449849 13 C 5.017573 2.372173 4.139056 2.420126 2.919245 14 C 3.916339 4.081287 6.380558 2.822980 5.029282 15 C 1.749923 4.146201 7.840101 3.023655 4.307093 16 C 5.229517 1.352089 3.591953 3.738444 3.484895 17 C 6.259362 3.616193 3.612967 2.746995 3.659824 18 C 2.537978 6.260719 9.980201 4.400956 5.660569 19 C 6.536790 2.333944 2.345295 4.868713 4.524347 20 C 7.405312 4.111162 2.355570 4.136345 4.661058 21 C 5.958805 3.844343 6.111229 4.205505 1.342007 22 C 1.711966 6.009102 10.154421 5.140255 5.872876 23 C 7.497863 3.590256 1.341071 4.994405 5.001146 24 C 3.979086 7.641933 11.141427 5.201258 6.619926 25 C 7.072257 5.396380 6.623936 4.017219 2.090271 26 C 4.702263 8.717117 12.437614 6.550931 7.703145 27 C 4.977246 8.088714 11.096361 4.950315 6.757451 28 C 6.077374 9.996804 13.545231 7.479423 8.732908 29 C 6.294723 9.451887 12.319147 6.119345 7.907680 30 C 6.767011 10.332582 13.496802 7.298334 8.829195 31 C 8.191564 11.724159 14.757893 8.525122 10.069707 32 H 2.767122 2.330294 6.076757 3.305077 4.107623 33 H 3.270300 3.895952 7.443229 2.597011 2.072898 34 H 3.416104 2.314080 6.347149 3.356093 2.059650 35 H 4.385213 4.943765 6.933984 2.538187 5.198794 36 H 4.784481 3.887824 5.443685 3.110895 5.176054 37 H 3.821709 4.585059 7.064811 3.852006 5.940642 38 H 5.207888 4.606868 6.389994 0.977358 2.436844 39 H 6.469672 4.494333 4.497723 2.325242 3.851216 40 H 6.938359 2.570340 2.609920 5.841463 5.229211 41 H 8.360998 5.195092 2.599159 4.755766 5.453672 42 H 5.866401 3.475897 6.139647 4.881691 2.131596 43 H 2.446068 6.819536 11.113694 6.185824 6.699407 44 H 8.005388 6.397222 7.120128 4.610692 3.131567 45 H 4.432919 8.676879 12.666689 7.031694 7.907783 46 H 4.909957 7.485508 10.183932 4.052539 6.152462 47 H 6.775320 10.844856 14.532407 8.508137 9.612548 48 H 7.118626 9.940214 12.447186 6.290963 8.248300 6 7 8 9 10 6 N 0.000000 7 N 5.089744 0.000000 8 N 6.962280 2.254271 0.000000 9 N 7.613655 10.720021 12.706980 0.000000 10 C 3.236105 2.974498 4.501571 10.399909 0.000000 11 C 2.497268 4.452079 5.944639 10.054082 1.562109 12 C 3.588668 2.428991 3.609082 10.455261 1.547260 13 C 4.676346 3.424753 4.416836 11.842271 1.535094 14 C 3.025963 5.383630 7.030084 10.099371 2.553950 15 C 1.299056 4.887192 6.495508 8.873632 2.558866 16 C 5.525416 4.317838 4.703355 12.940502 2.577667 17 C 5.504851 3.703323 4.731749 12.237669 2.548779 18 C 1.377625 5.989768 7.754680 6.865810 4.444786 19 C 6.855853 5.240325 5.256029 14.237143 3.867889 20 C 6.839912 4.732894 5.278797 13.590705 3.844865 21 C 6.058776 2.198944 1.324499 12.298725 3.606750 22 C 2.315191 6.470891 7.940556 7.774517 4.816374 23 C 7.399909 5.388165 5.502560 14.509876 4.332982 24 C 2.454883 6.711269 8.606199 5.395748 5.557886 25 C 6.398703 1.323689 1.353552 11.755234 4.127486 26 C 3.746160 7.843378 9.620035 4.833160 6.829809 27 C 2.830904 6.581648 8.659707 4.833696 5.643355 28 C 4.880747 8.714201 10.557427 3.511202 7.934422 29 C 4.216563 7.593027 9.686550 3.511404 6.934798 30 C 5.074060 8.606643 10.592709 2.591969 7.985329 31 C 6.468610 9.742874 11.734309 1.163411 9.304314 32 H 3.329295 4.966596 6.102447 10.940510 2.143366 33 H 2.969571 2.734582 4.159820 9.482994 2.160987 34 H 4.073784 3.303558 3.919816 11.139283 2.194416 35 H 2.799443 5.293512 7.178723 9.319649 2.834082 36 H 4.064428 5.510549 6.986976 11.066644 2.768377 37 H 3.256829 6.387288 7.988642 10.134056 3.502403 38 H 3.793474 1.917582 4.052117 9.746435 1.934177 39 H 5.279788 3.545463 4.959687 11.539031 2.710647 40 H 7.586648 6.078346 5.814873 15.074817 4.730523 41 H 7.581828 5.306066 5.861915 14.000968 4.714303 42 H 6.412341 3.228129 2.153226 12.904645 4.016953 43 H 3.359316 7.332664 8.684139 7.746326 5.836293 44 H 7.099945 2.103223 2.150471 11.915315 4.961059 45 H 4.111232 8.212631 9.824525 5.633536 7.107046 46 H 2.449645 5.895543 8.055398 5.652301 4.884023 47 H 5.847288 9.635886 11.396603 3.494429 8.904204 48 H 4.844800 7.772396 9.929675 3.495001 7.274276 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906224 3.070555 0.000000 15 C 1.505916 2.910922 3.876381 2.488147 0.000000 16 C 3.157683 3.105508 1.395984 3.814841 4.491103 17 C 3.574818 3.638274 1.397084 3.634971 4.922864 18 C 3.676253 4.457486 5.915103 4.280832 2.221027 19 C 4.438874 4.407600 2.451923 4.834528 5.829649 20 C 4.749214 4.804649 2.442783 4.687746 6.175916 21 C 4.910041 2.533988 3.634468 6.129087 5.439307 22 C 3.914220 4.586010 6.197349 4.757938 2.438770 23 C 5.074128 5.089102 2.797995 5.178466 6.532461 24 C 4.942932 5.584253 7.054901 5.333709 3.585188 25 C 5.644457 3.479007 4.239414 6.575180 6.147391 26 C 6.174395 6.688635 8.337759 6.626532 4.732203 27 C 5.224116 5.879747 7.088022 5.358413 4.123976 28 C 7.366481 7.826627 9.445929 7.698513 5.979959 29 C 6.587027 7.144969 8.358272 6.633232 5.509672 30 C 7.549174 8.031737 9.460634 7.706569 6.310350 31 C 8.923594 9.356293 10.761243 9.011730 7.720725 32 H 1.094140 2.814855 2.634798 2.149553 2.107356 33 H 2.795893 1.092971 3.466942 4.150200 2.577931 34 H 2.768170 1.089816 2.828858 4.236816 3.133907 35 H 2.167550 4.191153 3.542751 1.090972 2.748346 36 H 2.172171 4.239805 2.696165 1.092973 3.443070 37 H 2.164153 4.703089 4.011677 1.093112 2.718952 38 H 3.222967 2.410525 2.732879 3.787450 3.751573 39 H 3.767038 3.870681 2.131130 3.654321 4.951823 40 H 5.147835 5.092878 3.427757 5.607738 6.468711 41 H 5.633868 5.711215 3.427796 5.397231 7.034109 42 H 5.103306 2.873508 3.943819 6.408266 5.626382 43 H 4.947948 5.465536 7.199444 5.796875 3.498536 44 H 6.490810 4.462057 5.036967 7.289590 6.982591 45 H 6.362581 6.833716 8.594232 6.948787 4.863917 46 H 4.571321 5.317793 6.258423 4.576943 3.717019 47 H 8.305934 8.710405 10.422283 8.681972 6.876317 48 H 7.049435 7.600183 8.617952 6.949441 6.139877 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648148 6.826299 0.000000 19 C 1.385343 2.783685 8.007244 0.000000 20 C 2.759401 1.391805 8.161026 2.425657 0.000000 21 C 3.782371 4.309051 6.828255 4.544223 4.997721 22 C 6.662789 7.301176 1.373794 8.015699 8.567358 23 C 2.368734 2.386257 8.655554 1.387120 1.386284 24 C 7.925614 7.810047 1.470282 9.276370 9.178203 25 C 4.912534 4.341978 7.251124 5.585458 5.076442 26 C 9.126998 9.158047 2.511219 10.493984 10.524776 27 C 8.142640 7.608399 2.482821 9.441219 8.976445 28 C 10.326763 10.156552 3.780605 11.685637 11.535627 29 C 9.464165 8.777840 3.762843 10.745954 10.135714 30 C 10.483962 9.991986 4.273869 11.806127 11.364943 31 C 11.830726 11.211212 5.702408 13.138360 12.574313 32 H 2.737850 3.859103 4.307597 3.969866 4.826637 33 H 4.140043 4.492534 3.632626 5.471895 5.749119 34 H 2.893290 4.121992 4.799221 4.169379 5.116497 35 H 4.550615 3.846185 4.098477 5.568728 4.994168 36 H 3.347458 3.009942 5.347789 4.129460 3.849081 37 H 4.527767 4.636979 4.296864 5.489777 5.580047 38 H 4.022889 2.899623 4.939125 5.077609 4.220349 39 H 3.352806 1.084095 6.620289 3.867722 2.148174 40 H 2.152979 3.867071 8.657550 1.083442 3.411898 41 H 3.843479 2.165798 8.929878 3.401673 1.084156 42 H 3.715686 4.803233 7.103185 4.406096 5.371594 43 H 7.581585 8.340992 2.220599 8.923551 9.593709 44 H 5.798800 4.892127 7.953612 6.368395 5.533188 45 H 9.239627 9.540171 2.745860 10.611027 10.882786 46 H 7.393641 6.663105 2.671014 8.644864 8.016434 47 H 11.250680 11.179930 4.655730 12.619313 12.558680 48 H 9.812788 8.870128 4.630147 11.038645 10.193115 21 22 23 24 25 21 C 0.000000 22 C 6.876664 0.000000 23 C 5.078192 8.854899 0.000000 24 C 7.824557 2.538565 9.812293 0.000000 25 C 2.091044 7.662758 5.632869 7.947935 0.000000 26 C 8.829375 3.025451 11.106023 1.403794 9.023741 27 C 8.036776 3.778160 9.784867 1.403226 7.812116 28 C 9.876171 4.409444 12.213776 2.425970 9.857490 29 C 9.171564 4.960037 11.020379 2.426864 8.756616 30 C 10.036614 5.219097 12.180697 2.803779 9.740201 31 C 11.265805 6.624003 13.452524 4.232337 10.820438 32 H 4.950261 4.211220 4.844604 5.688425 6.038153 33 H 3.198082 3.824774 6.131998 4.665051 3.871317 34 H 2.646751 4.615214 5.107986 6.066456 4.137748 35 H 6.410847 4.871558 5.727257 4.901604 6.527968 36 H 6.153636 5.781589 4.315880 6.398573 6.582417 37 H 7.009740 4.634212 5.932770 5.355356 7.593266 38 H 3.677089 5.671054 5.124259 5.635882 3.138827 39 H 4.687623 7.285947 3.372894 7.435120 4.276394 40 H 5.058652 8.515405 2.162745 9.990314 6.336678 41 H 5.779251 9.440003 2.145544 9.850808 5.539171 42 H 1.081145 6.945190 5.176075 8.214175 3.150664 43 H 7.614925 1.080595 9.826306 2.948790 8.471285 44 H 3.136798 8.480353 6.223308 8.509449 1.081494 45 H 8.945860 2.727643 11.342280 2.165853 9.366181 46 H 7.472663 4.044675 8.889724 2.147374 7.147882 47 H 10.705010 5.068023 13.198557 3.408811 10.745018 48 H 9.527899 5.902218 11.180859 3.410001 8.893566 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789009 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141347 8.078519 7.520932 8.394569 33 H 5.708459 5.023673 6.822066 6.258257 7.064805 34 H 7.066125 6.560672 8.293976 7.866534 8.653599 35 H 6.255854 4.669016 7.193447 5.858964 7.028343 36 H 7.707176 6.350316 8.764368 7.592863 8.719466 37 H 6.542116 5.514639 7.633477 6.769608 7.737479 38 H 6.934660 5.331776 7.797825 6.407160 7.572402 39 H 8.812589 7.055111 9.703369 8.132233 9.405390 40 H 11.149426 10.262803 12.389798 11.594980 12.599692 41 H 11.223680 9.517500 12.161552 10.599214 11.882322 42 H 9.151788 8.583875 10.278334 9.774351 10.567524 43 H 2.916969 4.325221 4.253999 5.325393 5.300532 44 H 9.582625 8.225998 10.304280 9.050121 10.063678 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384749 3.251651 0.000000 34 H 10.016916 2.606221 1.778850 0.000000 35 H 8.269246 3.059450 4.266815 4.749616 0.000000 36 H 9.998150 2.496747 4.716830 4.526858 1.776020 37 H 9.045017 2.473780 4.854938 4.877593 1.774120 38 H 8.742471 4.034330 2.601249 3.460971 3.493046 39 H 10.555981 4.319695 4.530223 4.581098 3.546430 40 H 13.958601 4.494193 6.149632 4.650787 6.437669 41 H 13.028846 5.806653 6.602043 6.115930 5.556300 42 H 11.842510 4.914957 3.580113 2.546625 6.846563 43 H 6.634819 5.143026 4.667083 5.398040 5.927120 44 H 11.047427 6.969086 4.766397 5.189974 7.122484 45 H 4.580813 6.844861 5.865909 7.050703 6.737457 46 H 4.596482 5.573980 4.588075 6.089693 3.781802 47 H 2.676233 8.956400 7.684966 9.113124 8.222537 48 H 2.676185 8.049027 6.780263 8.413725 6.059101 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990466 4.822310 0.000000 39 H 3.172056 4.712605 2.411791 0.000000 40 H 4.930493 6.132248 6.056358 4.951074 0.000000 41 H 4.521865 6.288922 4.768182 2.498500 4.300606 42 H 6.420145 7.187047 4.508410 5.357733 4.702291 43 H 6.815456 5.592490 6.667509 8.347242 9.355078 44 H 7.266479 8.338999 3.662840 4.660635 7.154875 45 H 8.032674 6.783809 7.431932 9.306724 11.177772 46 H 5.499981 4.866986 4.470298 6.054623 9.518149 47 H 9.758743 8.563452 8.810122 10.753475 13.285548 48 H 7.825673 7.159858 6.524663 8.119417 11.945077 41 42 43 44 45 41 H 0.000000 42 H 6.242889 0.000000 43 H 10.485530 7.610385 0.000000 44 H 5.806690 4.167878 9.291150 0.000000 45 H 11.654259 9.146165 2.249353 10.006749 0.000000 46 H 8.509518 8.080110 4.798974 7.538621 4.298494 47 H 13.207008 11.060144 4.700286 11.197293 2.451451 48 H 10.551810 10.217186 6.348166 9.072493 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478873 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741417 0.0622868 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2531205248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1536. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2847 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1536. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000534 -0.000003182 -0.000001963 2 9 0.000000330 -0.000002336 -0.000000663 3 9 -0.000000125 0.000001447 -0.000000240 4 8 -0.000000262 0.000001515 0.000000656 5 7 -0.000000114 -0.000000918 0.000002940 6 7 0.000000002 -0.000000249 -0.000001344 7 7 -0.000000124 0.000000419 0.000003762 8 7 -0.000000120 -0.000001185 0.000005406 9 7 -0.000000259 0.000002394 -0.000000009 10 6 -0.000000007 0.000000102 0.000000043 11 6 0.000000142 -0.000000410 -0.000001715 12 6 0.000000149 -0.000001459 0.000001301 13 6 0.000000024 0.000000403 0.000000178 14 6 -0.000000034 0.000001170 -0.000002808 15 6 0.000000138 -0.000000995 -0.000001828 16 6 0.000000131 -0.000000712 -0.000000655 17 6 -0.000000274 0.000002011 0.000000297 18 6 0.000000370 -0.000001227 -0.000001445 19 6 -0.000000064 -0.000000474 -0.000000649 20 6 -0.000000240 0.000002374 0.000000251 21 6 0.000000061 -0.000001848 0.000003847 22 6 0.000000313 -0.000002767 -0.000001870 23 6 -0.000000152 0.000001040 0.000000044 24 6 0.000000012 -0.000000449 -0.000001213 25 6 -0.000000111 0.000000185 0.000004990 26 6 0.000000170 -0.000001355 -0.000001285 27 6 -0.000000120 0.000001171 -0.000000590 28 6 0.000000165 -0.000000569 -0.000001113 29 6 -0.000000151 0.000001956 -0.000000443 30 6 -0.000000085 0.000001022 -0.000000481 31 6 -0.000000265 0.000001795 -0.000000249 32 1 0.000000221 -0.000001359 -0.000002122 33 1 0.000000130 -0.000001499 0.000001432 34 1 0.000000275 -0.000002490 0.000000875 35 1 -0.000000169 0.000002051 -0.000002439 36 1 -0.000000087 0.000001566 -0.000002921 37 1 0.000000079 0.000000701 -0.000004109 38 1 -0.000000228 0.000001522 0.000001803 39 1 -0.000000382 0.000002967 0.000000632 40 1 0.000000238 -0.000001433 -0.000000844 41 1 -0.000000438 0.000003584 0.000000524 42 1 0.000000256 -0.000003037 0.000003386 43 1 0.000000485 -0.000003803 -0.000002017 44 1 -0.000000370 0.000001229 0.000006063 45 1 0.000000368 -0.000002651 -0.000001572 46 1 -0.000000214 0.000001897 -0.000000673 47 1 0.000000174 -0.000001343 -0.000001072 48 1 -0.000000373 0.000003228 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006063 RMS 0.000001643 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 0.000000045 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 121 DE= 9.09D-12 DEPred=-1.30D-11 R=-7.02D-01 Trust test=-7.02D-01 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 0 Eigenvalues --- 0.00035 0.00195 0.00318 0.00351 0.00511 Eigenvalues --- 0.00564 0.01001 0.01229 0.01376 0.01492 Eigenvalues --- 0.01764 0.01814 0.01881 0.01956 0.02061 Eigenvalues --- 0.02108 0.02130 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02198 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02341 Eigenvalues --- 0.02453 0.02505 0.02973 0.03773 0.04304 Eigenvalues --- 0.04774 0.04928 0.05226 0.05568 0.05608 Eigenvalues --- 0.05669 0.05923 0.06072 0.06328 0.06767 Eigenvalues --- 0.06887 0.08000 0.08999 0.09311 0.12438 Eigenvalues --- 0.13777 0.14862 0.15175 0.15824 0.15937 Eigenvalues --- 0.15969 0.15999 0.16008 0.16009 0.16013 Eigenvalues --- 0.16063 0.16129 0.16275 0.16422 0.17305 Eigenvalues --- 0.17841 0.18633 0.20045 0.20855 0.21771 Eigenvalues --- 0.22415 0.22606 0.23004 0.23487 0.23967 Eigenvalues --- 0.24016 0.24282 0.24599 0.24830 0.24982 Eigenvalues --- 0.25114 0.25824 0.26108 0.26384 0.27354 Eigenvalues --- 0.27697 0.28944 0.29412 0.30877 0.31813 Eigenvalues --- 0.32284 0.33119 0.33473 0.34422 0.34481 Eigenvalues --- 0.34518 0.34662 0.34787 0.34837 0.35262 Eigenvalues --- 0.35396 0.35403 0.35452 0.35489 0.35535 Eigenvalues --- 0.35610 0.35677 0.35921 0.36051 0.36312 Eigenvalues --- 0.37693 0.40813 0.41611 0.42074 0.42283 Eigenvalues --- 0.42878 0.43203 0.44826 0.45061 0.45493 Eigenvalues --- 0.46343 0.46960 0.47307 0.47549 0.47623 Eigenvalues --- 0.47716 0.48623 0.49786 0.50614 0.51806 Eigenvalues --- 0.53075 0.54562 0.55659 0.56442 0.61046 Eigenvalues --- 0.62145 0.65294 1.25407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-4.54422314D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25000 0.75000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 0.00000 -0.00000 0.00000 -0.00000 2.55387 R8 2.73982 0.00000 -0.00000 0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R15 2.19853 0.00000 -0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 -0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04852 0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 0.00000 -0.00000 1.79182 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 -0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 -0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 0.00000 1.94532 A26 1.90527 0.00000 -0.00000 0.00000 -0.00000 1.90527 A27 2.14809 0.00000 0.00000 -0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89932 -0.00000 -0.00000 0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12541 0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14047 -0.00000 0.00001 0.00000 0.00001 3.14047 D5 -2.80482 0.00000 0.00000 -0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 -0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 -0.00000 0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00001 0.00000 -0.00000 2.12778 D14 -2.06822 -0.00000 -0.00001 0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00001 0.00000 -0.00000 -0.01046 D16 -0.00372 0.00000 -0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 -0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 -0.00000 0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 0.00000 0.00000 0.00547 D23 -3.13711 -0.00000 -0.00001 0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00001 0.00000 -0.00000 -0.92453 D31 1.24660 -0.00000 -0.00001 0.00000 -0.00000 1.24660 D32 -2.98884 -0.00000 -0.00001 0.00000 -0.00000 -2.98885 D33 -2.99463 -0.00000 -0.00001 0.00000 -0.00000 -2.99463 D34 -0.82350 -0.00000 -0.00001 0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00001 0.00000 -0.00000 1.22424 D36 1.17168 -0.00000 -0.00001 0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 -0.00001 0.00000 -0.00000 -2.94038 D38 -0.89264 -0.00000 -0.00001 0.00000 -0.00000 -0.89264 D39 1.15747 0.00000 0.00000 -0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 -0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 -0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 -0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 -0.00000 0.00000 1.13004 D48 -3.09942 -0.00000 -0.00000 0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 0.00000 -0.00000 1.12354 D51 -2.01309 -0.00000 -0.00000 0.00000 -0.00000 -2.01309 D52 -0.98932 0.00000 -0.00000 0.00000 -0.00000 -0.98932 D53 2.15723 0.00000 -0.00000 0.00000 -0.00000 2.15723 D54 1.12786 -0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 -0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06324 -0.00000 -0.00000 0.00000 -0.00000 -3.06324 D57 -1.07252 0.00000 -0.00000 0.00000 -0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 -0.00000 0.00000 -0.00000 -1.02573 D63 1.92721 -0.00000 -0.00003 0.00001 -0.00002 1.92719 D64 -1.24572 -0.00000 -0.00003 0.00001 -0.00002 -1.24574 D65 -2.17264 -0.00000 -0.00003 0.00001 -0.00002 -2.17266 D66 0.93762 -0.00000 -0.00003 0.00001 -0.00002 0.93760 D67 -0.11049 -0.00000 -0.00003 0.00001 -0.00002 -0.11051 D68 2.99976 -0.00000 -0.00003 0.00001 -0.00002 2.99974 D69 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 0.00000 0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 0.00000 0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13868 0.00000 -0.00001 -0.00000 -0.00001 3.13867 D87 -3.14055 0.00000 0.00001 -0.00000 0.00001 -3.14054 D88 -0.00185 0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12046 -0.00000 -0.00005 -0.00001 -0.00006 -3.12052 D90 0.02145 -0.00000 -0.00005 -0.00001 -0.00006 0.02139 D91 0.02002 -0.00000 -0.00005 -0.00001 -0.00006 0.01996 D92 -3.12125 -0.00000 -0.00006 -0.00000 -0.00006 -3.12131 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D102 0.00200 -0.00000 -0.00001 -0.00000 -0.00001 0.00199 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13991 0.00000 -0.00001 -0.00000 -0.00001 -3.13992 D105 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00063 0.00000 0.00000 -0.00000 0.00000 0.00064 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00001 3.13988 D112 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.639647D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713805 2.562423 2 9 0 -3.569246 -1.143953 1.731355 3 9 0 -7.010177 -1.112382 -1.438986 4 8 0 -0.873667 0.291258 -1.258023 5 7 0 -2.131455 2.040654 0.731684 6 7 0 1.550468 -1.017451 0.229472 7 7 0 -1.824184 2.743499 -0.380974 8 7 0 -3.485718 3.761329 0.752634 9 7 0 8.661925 0.927583 -1.671000 10 6 0 -1.561455 -0.209445 -0.138604 11 6 0 -0.886588 -1.561879 0.255934 12 6 0 -1.438693 0.801548 1.026229 13 6 0 -3.038261 -0.457416 -0.476342 14 6 0 -0.805197 -2.513052 -0.941182 15 6 0 0.478581 -1.382906 0.865905 16 6 0 -3.968997 -0.908057 0.461435 17 6 0 -3.519368 -0.241673 -1.770110 18 6 0 2.652342 -0.968164 1.054878 19 6 0 -5.304113 -1.135599 0.170117 20 6 0 -4.850935 -0.455913 -2.113841 21 6 0 -3.122944 2.659236 1.391448 22 6 0 2.404348 -1.315430 2.360718 23 6 0 -5.722303 -0.899856 -1.131284 24 6 0 3.949161 -0.565487 0.491106 25 6 0 -2.666627 3.762962 -0.324953 26 6 0 5.113453 -0.519694 1.274027 27 6 0 4.034981 -0.215408 -0.865036 28 6 0 6.325587 -0.136979 0.724158 29 6 0 5.242163 0.168924 -1.426825 30 6 0 6.397466 0.210550 -0.633505 31 6 0 7.645509 0.605732 -1.205342 32 1 0 -1.526747 -2.011923 1.020657 33 1 0 -0.380787 1.026746 1.183409 34 1 0 -1.859954 0.400832 1.948001 35 1 0 -0.152252 -2.099673 -1.711247 36 1 0 -1.796763 -2.677400 -1.370571 37 1 0 -0.403626 -3.479065 -0.624238 38 1 0 -1.072801 1.246449 -1.314458 39 1 0 -2.815692 0.097129 -2.521986 40 1 0 -5.988985 -1.484002 0.933933 41 1 0 -5.210756 -0.284933 -3.122151 42 1 0 -3.536272 2.282164 2.316569 43 1 0 3.087457 -1.360540 3.196788 44 1 0 -2.681019 4.529531 -1.087707 45 1 0 5.079871 -0.785956 2.325174 46 1 0 3.137070 -0.249137 -1.471456 47 1 0 7.218666 -0.105748 1.339029 48 1 0 5.296489 0.437616 -2.476486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753218 4.678896 0.000000 4 O 4.610609 4.273448 6.297596 0.000000 5 N 5.075413 3.634324 6.201241 2.932807 0.000000 6 N 2.562361 5.336959 8.722237 3.130781 4.812565 7 N 5.930095 4.755992 6.548415 2.772397 1.351449 8 N 7.155952 5.002666 6.401412 4.786120 2.189792 9 N 9.352613 12.863468 15.806014 9.565718 11.113454 10 C 3.861226 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369706 2.392980 3.841130 12 C 3.672119 2.970090 6.386067 2.407791 1.449849 13 C 5.017567 2.372173 4.139056 2.420126 2.919243 14 C 3.916349 4.081281 6.380554 2.822982 5.029282 15 C 1.749924 4.146204 7.840102 3.023651 4.307094 16 C 5.229514 1.352089 3.591953 3.738444 3.484895 17 C 6.259357 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260725 9.980202 4.400954 5.660579 19 C 6.536790 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661055 21 C 5.958783 3.844343 6.111223 4.205504 1.342007 22 C 1.711966 6.009104 10.154421 5.140244 5.872866 23 C 7.497863 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641943 11.141430 5.201263 6.619950 25 C 7.072233 5.396381 6.623932 4.017220 2.090271 26 C 4.702262 8.717117 12.437610 6.550918 7.703130 27 C 4.977247 8.088740 11.096373 4.950350 6.757533 28 C 6.077374 9.996808 13.545229 7.479417 8.732909 29 C 6.294724 9.451914 12.319161 6.119381 7.907767 30 C 6.767010 10.332599 13.496809 7.298350 8.829242 31 C 8.191564 11.724177 14.757901 8.525141 10.069761 32 H 2.767124 2.330293 6.076761 3.305078 4.107622 33 H 3.270275 3.895953 7.443228 2.597011 2.072897 34 H 3.416085 2.314082 6.347149 3.356093 2.059650 35 H 4.385222 4.943759 6.933975 2.538188 5.198794 36 H 4.784489 3.887814 5.443680 3.110901 5.176054 37 H 3.821727 4.585054 7.064809 3.852007 5.940642 38 H 5.207870 4.606868 6.389995 0.977358 2.436844 39 H 6.469666 4.494334 4.497723 2.325242 3.851213 40 H 6.938360 2.570340 2.609920 5.841463 5.229210 41 H 8.360996 5.195092 2.599159 4.755766 5.453668 42 H 5.866381 3.475894 6.139639 4.881689 2.131596 43 H 2.446067 6.819538 11.113694 6.185812 6.699395 44 H 8.005364 6.397224 7.120126 4.610693 3.131567 45 H 4.432917 8.676866 12.666678 7.031664 7.907727 46 H 4.909959 7.485544 10.183952 4.052603 6.152587 47 H 6.775319 10.844853 14.532401 8.508122 9.612527 48 H 7.118627 9.940249 12.447206 6.291017 8.248420 6 7 8 9 10 6 N 0.000000 7 N 5.089761 0.000000 8 N 6.962299 2.254271 0.000000 9 N 7.613656 10.720084 12.707058 0.000000 10 C 3.236112 2.974499 4.501570 10.399931 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588685 2.428991 3.609082 10.455305 1.547260 13 C 4.676351 3.424753 4.416833 11.842288 1.535094 14 C 3.025956 5.383632 7.030083 10.099356 2.553951 15 C 1.299056 4.887192 6.495509 8.873633 2.558866 16 C 5.525421 4.317839 4.703352 12.940519 2.577667 17 C 5.504853 3.703322 4.731743 12.237682 2.548779 18 C 1.377625 5.989775 7.754691 6.865810 4.444788 19 C 6.855857 5.240325 5.256025 14.237157 3.867889 20 C 6.839913 4.732893 5.278790 13.590715 3.844864 21 C 6.058795 2.198944 1.324499 12.298794 3.606749 22 C 2.315191 6.470878 7.940547 7.774517 4.816369 23 C 7.399911 5.388165 5.502554 14.509887 4.332982 24 C 2.454883 6.711291 8.606228 5.395748 5.557895 25 C 6.398721 1.323689 1.353553 11.755309 4.127486 26 C 3.746161 7.843358 9.620018 4.833160 6.829801 27 C 2.830905 6.581736 8.659803 4.833696 5.643388 28 C 4.880748 8.714198 10.557429 3.511202 7.934422 29 C 4.216564 7.593122 9.686656 3.511404 6.934831 30 C 5.074062 8.606691 10.592768 2.591969 7.985346 31 C 6.468612 9.742932 11.734380 1.163411 9.304334 32 H 3.329295 4.966596 6.102445 10.940509 2.143366 33 H 2.969593 2.734581 4.159820 9.483043 2.160987 34 H 4.073800 3.303558 3.919816 11.139325 2.194416 35 H 2.799437 5.293514 7.178722 9.319635 2.834082 36 H 4.064422 5.510553 6.986973 11.066631 2.768378 37 H 3.256816 6.387289 7.988641 10.134025 3.502403 38 H 3.793482 1.917584 4.052118 9.746470 1.934177 39 H 5.279789 3.545461 4.959681 11.539043 2.710647 40 H 7.586652 6.078347 5.814870 15.074832 4.730523 41 H 7.581828 5.306064 5.861907 14.000976 4.714302 42 H 6.412360 3.228129 2.153226 12.904712 4.016951 43 H 3.359316 7.332648 8.684126 7.746325 5.836287 44 H 7.099962 2.103223 2.150471 11.915395 4.961059 45 H 4.111233 8.212568 9.824459 5.633536 7.107023 46 H 2.449646 5.895682 8.055540 5.652301 4.884077 47 H 5.847289 9.635858 11.396577 3.494429 8.904194 48 H 4.844801 7.772532 9.929825 3.495001 7.274323 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814836 4.491105 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457495 5.915105 4.280830 2.221027 19 C 4.438874 4.407600 2.451923 4.834523 5.829651 20 C 4.749215 4.804648 2.442783 4.687745 6.175916 21 C 4.910040 2.533988 3.634465 6.129085 5.439309 22 C 3.914219 4.586002 6.197346 4.757942 2.438770 23 C 5.074129 5.089101 2.797995 5.178462 6.532461 24 C 4.942932 5.584273 7.054907 5.333702 3.585189 25 C 5.644457 3.479007 4.239413 6.575181 6.147391 26 C 6.174396 6.688625 8.337753 6.626541 4.732203 27 C 5.224117 5.879811 7.088047 5.358384 4.123977 28 C 7.366482 7.826629 9.445927 7.698517 5.979959 29 C 6.587029 7.145034 8.358298 6.633204 5.509673 30 C 7.549176 8.031773 9.460647 7.706557 6.310351 31 C 8.923595 9.356333 10.761258 9.011716 7.720726 32 H 1.094141 2.814853 2.634800 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150202 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133911 35 H 2.167550 4.191155 3.542746 1.090972 2.748347 36 H 2.172171 4.239804 2.696162 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718951 38 H 3.222967 2.410525 2.732879 3.787452 3.751569 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147834 5.092878 3.427757 5.607732 6.468713 41 H 5.633869 5.711213 3.427796 5.397230 7.034109 42 H 5.103304 2.873507 3.943814 6.408261 5.626385 43 H 4.947948 5.465526 7.199440 5.796881 3.498536 44 H 6.490811 4.462057 5.036966 7.289592 6.982591 45 H 6.362582 6.833674 8.594213 6.948810 4.863917 46 H 4.571323 5.317891 6.258462 4.576895 3.717022 47 H 8.305935 8.710390 10.422274 8.681984 6.876317 48 H 7.049436 7.600271 8.617988 6.949400 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648151 6.826299 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782368 4.309045 6.828268 4.544219 4.997715 22 C 6.662789 7.301172 1.373794 8.015700 8.567355 23 C 2.368734 2.386257 8.655556 1.387120 1.386284 24 C 7.925621 7.810050 1.470282 9.276376 9.178205 25 C 4.912534 4.341974 7.251132 5.585457 5.076438 26 C 9.126995 9.158039 2.511219 10.493982 10.524768 27 C 8.142662 7.608418 2.482822 9.441238 8.976461 28 C 10.326764 10.156548 3.780605 11.685638 11.535623 29 C 9.464189 8.777862 3.762844 10.745973 10.135730 30 C 10.483975 9.991995 4.273869 11.806138 11.364950 31 C 11.830742 11.211224 5.702409 13.138373 12.574322 32 H 2.737852 3.859107 4.307596 3.969869 4.826642 33 H 4.140044 4.492533 3.632638 5.471896 5.749118 34 H 2.893291 4.121992 4.799233 4.169379 5.116496 35 H 4.550608 3.846180 4.098476 5.568720 4.994162 36 H 3.347450 3.009944 5.347787 4.129452 3.849080 37 H 4.527764 4.636980 4.296858 5.489774 5.580048 38 H 4.022890 2.899623 4.939125 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867723 2.148174 40 H 2.152979 3.867071 8.657554 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715681 4.803227 7.103199 4.406089 5.371586 43 H 7.581585 8.340987 2.220599 8.923552 9.593706 44 H 5.798800 4.892125 7.953619 6.368394 5.533185 45 H 9.239613 9.540152 2.745860 10.611015 10.882770 46 H 7.393675 6.663139 2.671016 8.644892 8.016460 47 H 11.250675 11.179919 4.655730 12.619309 12.558670 48 H 9.812820 8.870160 4.630147 11.038672 10.193141 21 22 23 24 25 21 C 0.000000 22 C 6.876657 0.000000 23 C 5.078186 8.854899 0.000000 24 C 7.824584 2.538564 9.812296 0.000000 25 C 2.091044 7.662746 5.632867 7.947960 0.000000 26 C 8.829361 3.025449 11.106019 1.403794 9.023720 27 C 8.036864 3.778160 9.784883 1.403225 7.812212 28 C 9.876175 4.409443 12.213775 2.425971 9.857489 29 C 9.171659 4.960038 11.020396 2.426864 8.756722 30 C 10.036668 5.219097 12.180705 2.803779 9.740258 31 C 11.265868 6.624002 13.452534 4.232337 10.820505 32 H 4.950258 4.211220 4.844608 5.688424 6.038152 33 H 3.198082 3.824764 6.131997 4.665076 3.871317 34 H 2.646750 4.615210 5.107986 6.066476 4.137748 35 H 6.410845 4.871564 5.727249 4.901599 6.527969 36 H 6.153632 5.781593 4.315875 6.398568 6.582419 37 H 7.009738 4.634220 5.932769 5.355342 7.593267 38 H 3.677088 5.671041 5.124260 5.635892 3.138828 39 H 4.687618 7.285941 3.372894 7.435121 4.276389 40 H 5.058649 8.515408 2.162745 9.990321 6.336677 41 H 5.779244 9.439999 2.145544 9.850808 5.539166 42 H 1.081145 6.945185 5.176067 8.214204 3.150664 43 H 7.614915 1.080595 9.826306 2.948789 8.471269 44 H 3.136798 8.480339 6.223306 8.509474 1.081494 45 H 8.945801 2.727641 11.342267 2.165853 9.366112 46 H 7.472792 4.044677 8.889749 2.147374 7.148028 47 H 10.704989 5.068021 13.198550 3.408811 10.744988 48 H 9.528030 5.902218 11.180884 3.410001 8.893719 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520931 8.394569 33 H 5.708447 5.023751 6.822069 6.258334 7.064847 34 H 7.066118 6.560731 8.293981 7.866594 8.653633 35 H 6.255865 4.668987 7.193453 5.858936 7.028333 36 H 7.707184 6.350292 8.764372 7.592839 8.719456 37 H 6.542129 5.514587 7.633480 6.769556 7.737454 38 H 6.934642 5.331832 7.797819 6.407219 7.572429 39 H 8.812578 7.055132 9.703363 8.132254 9.405398 40 H 11.149425 10.262821 12.389800 11.594999 12.599703 41 H 11.223671 9.517513 12.161546 10.599228 11.882327 42 H 9.151779 8.583959 10.278341 9.774441 10.567577 43 H 2.916966 4.325222 4.253997 5.325393 5.300531 44 H 9.582602 8.226097 10.304277 9.050232 10.063736 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384796 3.251649 0.000000 34 H 10.016955 2.606219 1.778850 0.000000 35 H 8.269234 3.059450 4.266820 4.749617 0.000000 36 H 9.998138 2.496747 4.716832 4.526856 1.776020 37 H 9.044989 2.473780 4.854940 4.877592 1.774120 38 H 8.742503 4.034329 2.601248 3.460971 3.493048 39 H 10.555992 4.319699 4.530221 4.581098 3.546428 40 H 13.958614 4.494195 6.149632 4.650787 6.437661 41 H 13.028853 5.806658 6.602041 6.115929 5.556294 42 H 11.842572 4.914953 3.580114 2.546624 6.846560 43 H 6.634818 5.143026 4.667070 5.398034 5.927127 44 H 11.047498 6.969086 4.766396 5.189974 7.122486 45 H 4.580812 6.844863 5.865859 7.050666 6.737481 46 H 4.596481 5.573978 4.588191 6.089778 3.781748 47 H 2.676233 8.956401 7.684949 9.113112 8.222551 48 H 2.676185 8.049025 6.780366 8.413805 6.059060 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990471 4.822311 0.000000 39 H 3.172062 4.712608 2.411790 0.000000 40 H 4.930482 6.132243 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300607 42 H 6.420138 7.187043 4.508409 5.357726 4.702285 43 H 6.815460 5.592499 6.667494 8.347235 9.355081 44 H 7.266483 8.339001 3.662842 4.660631 7.154875 45 H 8.032695 6.783848 7.431888 9.306703 11.177763 46 H 5.499941 4.866902 4.470396 6.054659 9.518175 47 H 9.758755 8.563470 8.810100 10.753462 13.285546 48 H 7.825637 7.159785 6.524751 8.119451 11.945103 41 42 43 44 45 41 H 0.000000 42 H 6.242881 0.000000 43 H 10.485526 7.610378 0.000000 44 H 5.806685 4.167878 9.291132 0.000000 45 H 11.654243 9.146111 2.249349 10.006676 0.000000 46 H 8.509541 8.080230 4.798976 7.538772 4.298494 47 H 13.206997 11.060127 4.700283 11.197259 2.451451 48 H 10.551832 10.217309 6.348167 9.072657 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741424 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2524671589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3500. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3528 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3500. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3484 3056. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000501 -0.000003129 -0.000002081 2 9 0.000000294 -0.000002304 -0.000000799 3 9 -0.000000194 0.000001431 -0.000000245 4 8 -0.000000222 0.000001530 0.000000628 5 7 0.000000029 -0.000000930 0.000002834 6 7 0.000000076 -0.000000191 -0.000001400 7 7 -0.000000251 0.000000297 0.000003903 8 7 -0.000000105 -0.000001007 0.000005230 9 7 -0.000000288 0.000002415 -0.000000000 10 6 -0.000000053 0.000000091 0.000000069 11 6 0.000000123 -0.000000390 -0.000001693 12 6 0.000000080 -0.000001287 0.000001308 13 6 -0.000000078 0.000000387 0.000000051 14 6 -0.000000045 0.000001096 -0.000002832 15 6 0.000000100 -0.000001093 -0.000001641 16 6 0.000000175 -0.000000751 -0.000000483 17 6 -0.000000210 0.000001997 0.000000380 18 6 0.000000281 -0.000001232 -0.000001350 19 6 0.000000058 -0.000000464 -0.000000531 20 6 -0.000000272 0.000002366 0.000000235 21 6 0.000000186 -0.000002027 0.000003843 22 6 0.000000362 -0.000002812 -0.000001866 23 6 -0.000000113 0.000001088 -0.000000083 24 6 0.000000068 -0.000000451 -0.000001180 25 6 -0.000000152 0.000000227 0.000005055 26 6 0.000000246 -0.000001366 -0.000001268 27 6 -0.000000112 0.000001211 -0.000000706 28 6 0.000000127 -0.000000633 -0.000001050 29 6 -0.000000188 0.000001984 -0.000000427 30 6 -0.000000093 0.000001027 -0.000000505 31 6 -0.000000220 0.000001790 -0.000000253 32 1 0.000000239 -0.000001342 -0.000002137 33 1 0.000000122 -0.000001508 0.000001433 34 1 0.000000272 -0.000002507 0.000000880 35 1 -0.000000151 0.000002073 -0.000002451 36 1 -0.000000086 0.000001576 -0.000002917 37 1 0.000000071 0.000000710 -0.000004103 38 1 -0.000000229 0.000001521 0.000001788 39 1 -0.000000384 0.000002948 0.000000638 40 1 0.000000204 -0.000001435 -0.000000839 41 1 -0.000000445 0.000003579 0.000000521 42 1 0.000000214 -0.000003030 0.000003456 43 1 0.000000491 -0.000003809 -0.000002052 44 1 -0.000000371 0.000001208 0.000006075 45 1 0.000000359 -0.000002675 -0.000001596 46 1 -0.000000222 0.000001925 -0.000000660 47 1 0.000000189 -0.000001359 -0.000001075 48 1 -0.000000383 0.000003256 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001643 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 0.000000025 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 122 DE= 5.46D-12 DEPred=-3.64D-11 R=-1.50D-01 Trust test=-1.50D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 0 Eigenvalues --- 0.00051 0.00198 0.00315 0.00349 0.00507 Eigenvalues --- 0.00566 0.01000 0.01227 0.01376 0.01493 Eigenvalues --- 0.01759 0.01812 0.01880 0.01956 0.02061 Eigenvalues --- 0.02108 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02198 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02340 Eigenvalues --- 0.02453 0.02506 0.02973 0.03772 0.04194 Eigenvalues --- 0.04767 0.04925 0.05222 0.05566 0.05604 Eigenvalues --- 0.05669 0.05924 0.06077 0.06319 0.06765 Eigenvalues --- 0.06888 0.07999 0.08995 0.09311 0.12436 Eigenvalues --- 0.13788 0.14859 0.15184 0.15824 0.15936 Eigenvalues --- 0.15968 0.15999 0.16008 0.16009 0.16013 Eigenvalues --- 0.16063 0.16127 0.16274 0.16421 0.17308 Eigenvalues --- 0.17834 0.18638 0.20070 0.20842 0.21782 Eigenvalues --- 0.22415 0.22603 0.23004 0.23479 0.23969 Eigenvalues --- 0.24014 0.24286 0.24598 0.24826 0.24982 Eigenvalues --- 0.25114 0.25821 0.26109 0.26392 0.27351 Eigenvalues --- 0.27687 0.28938 0.29412 0.30913 0.31821 Eigenvalues --- 0.32274 0.33095 0.33441 0.34420 0.34480 Eigenvalues --- 0.34516 0.34663 0.34781 0.34837 0.35259 Eigenvalues --- 0.35394 0.35404 0.35450 0.35489 0.35535 Eigenvalues --- 0.35611 0.35673 0.35922 0.36050 0.36303 Eigenvalues --- 0.37674 0.40783 0.41619 0.42049 0.42259 Eigenvalues --- 0.42879 0.43197 0.44854 0.45047 0.45491 Eigenvalues --- 0.46345 0.46957 0.47305 0.47547 0.47620 Eigenvalues --- 0.47715 0.48612 0.49787 0.50664 0.51818 Eigenvalues --- 0.53067 0.54568 0.55656 0.56442 0.61055 Eigenvalues --- 0.62140 0.65253 1.25416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-9.63677693D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66877 0.33123 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 -0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63013 0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 -0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 -0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 -0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 -0.00000 0.00000 0.00000 1.92018 A19 1.89867 0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 0.00000 -0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94532 0.00000 -0.00000 0.00000 0.00000 1.94532 A26 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90527 A27 2.14809 -0.00000 -0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 -0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 -0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 0.00000 -0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 -0.00000 0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 0.00000 -0.00000 0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 0.00000 -0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 0.00000 2.07398 A74 2.09829 0.00000 0.00000 -0.00000 0.00000 2.09829 A75 2.09139 0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 -0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 -0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 -0.00000 0.00000 0.00000 -0.72556 D7 1.39687 0.00000 -0.00000 0.00000 0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 0.00000 0.00000 -0.00000 -0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 -0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00001 -0.00000 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 0.00000 0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99463 0.00000 0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00000 -0.00000 -0.82350 D35 1.22424 0.00000 0.00000 -0.00000 -0.00000 1.22424 D36 1.17167 -0.00000 0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00000 -0.00000 -2.94038 D38 -0.89264 0.00000 0.00000 -0.00000 -0.00000 -0.89264 D39 1.15748 -0.00000 -0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 -0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02573 0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 0.00000 0.00001 -0.00001 -0.00000 1.92719 D64 -1.24574 0.00000 0.00001 -0.00001 -0.00001 -1.24575 D65 -2.17266 0.00000 0.00001 -0.00001 -0.00000 -2.17266 D66 0.93760 0.00000 0.00001 -0.00001 -0.00001 0.93759 D67 -0.11051 0.00000 0.00001 -0.00001 -0.00000 -0.11051 D68 2.99974 -0.00000 0.00001 -0.00001 -0.00001 2.99974 D69 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12052 0.00000 0.00002 0.00001 0.00003 -3.12050 D90 0.02139 0.00000 0.00002 0.00001 0.00002 0.02142 D91 0.01996 0.00000 0.00002 0.00001 0.00003 0.01998 D92 -3.12131 0.00000 0.00002 0.00000 0.00002 -3.12129 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 0.00000 -3.14101 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00063 D107 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.923377D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713785 2.562431 2 9 0 -3.569249 -1.143955 1.731353 3 9 0 -7.010172 -1.112397 -1.438997 4 8 0 -0.873666 0.291264 -1.258018 5 7 0 -2.131465 2.040658 0.731685 6 7 0 1.550471 -1.017446 0.229476 7 7 0 -1.824193 2.743503 -0.380972 8 7 0 -3.485734 3.761327 0.752629 9 7 0 8.661930 0.927562 -1.671009 10 6 0 -1.561456 -0.209440 -0.138601 11 6 0 -0.886586 -1.561872 0.255940 12 6 0 -1.438700 0.801553 1.026232 13 6 0 -3.038261 -0.457416 -0.476342 14 6 0 -0.805193 -2.513047 -0.941174 15 6 0 0.478582 -1.382895 0.865910 16 6 0 -3.968997 -0.908060 0.461432 17 6 0 -3.519365 -0.241674 -1.770111 18 6 0 2.652345 -0.968157 1.054881 19 6 0 -5.304112 -1.135608 0.170111 20 6 0 -4.850930 -0.455919 -2.113845 21 6 0 -3.122959 2.659236 1.391445 22 6 0 2.404350 -1.315413 2.360723 23 6 0 -5.722298 -0.899865 -1.131291 24 6 0 3.949165 -0.565486 0.491106 25 6 0 -2.666639 3.762963 -0.324954 26 6 0 5.113463 -0.519720 1.274020 27 6 0 4.034979 -0.215387 -0.865031 28 6 0 6.325598 -0.137010 0.724148 29 6 0 5.242161 0.168939 -1.426822 30 6 0 6.397471 0.210539 -0.633510 31 6 0 7.645514 0.605716 -1.205350 32 1 0 -1.526744 -2.011915 1.020664 33 1 0 -0.380795 1.026755 1.183415 34 1 0 -1.859962 0.400836 1.948004 35 1 0 -0.152250 -2.099668 -1.711240 36 1 0 -1.796759 -2.677400 -1.370562 37 1 0 -0.403618 -3.479059 -0.624228 38 1 0 -1.072803 1.246455 -1.314454 39 1 0 -2.815688 0.097130 -2.521985 40 1 0 -5.988983 -1.484012 0.933925 41 1 0 -5.210749 -0.284940 -3.122156 42 1 0 -3.536289 2.282162 2.316565 43 1 0 3.087458 -1.360517 3.196794 44 1 0 -2.681032 4.529532 -1.087708 45 1 0 5.079885 -0.786001 2.325162 46 1 0 3.137063 -0.249097 -1.471445 47 1 0 7.218681 -0.105800 1.339012 48 1 0 5.296483 0.437647 -2.476479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610605 4.273448 6.297596 0.000000 5 N 5.075409 3.634325 6.201241 2.932806 0.000000 6 N 2.562361 5.336962 8.722237 3.130782 4.812573 7 N 5.930090 4.755993 6.548416 2.772397 1.351449 8 N 7.155948 5.002666 6.401412 4.786119 2.189792 9 N 9.352613 12.863475 15.806013 9.565722 11.113474 10 C 3.861224 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672115 2.970090 6.386068 2.407791 1.449849 13 C 5.017566 2.372172 4.139056 2.420126 2.919243 14 C 3.916351 4.081277 6.380550 2.822985 5.029283 15 C 1.749924 4.146206 7.840102 3.023649 4.307096 16 C 5.229515 1.352089 3.591953 3.738444 3.484896 17 C 6.259356 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260730 9.980203 4.400954 5.660587 19 C 6.536792 2.333944 2.345295 4.868713 4.524347 20 C 7.405310 4.111162 2.355570 4.136345 4.661054 21 C 5.958780 3.844343 6.111222 4.205503 1.342007 22 C 1.711966 6.009109 10.154423 5.140242 5.872869 23 C 7.497864 3.590255 1.341071 4.994405 5.001144 24 C 3.979086 7.641949 11.141430 5.201264 6.619963 25 C 7.072228 5.396382 6.623933 4.017219 2.090271 26 C 4.702262 8.717127 12.437614 6.550926 7.703158 27 C 4.977247 8.088741 11.096369 4.950346 6.757534 28 C 6.077374 9.996819 13.545232 7.479425 8.732937 29 C 6.294724 9.451916 12.319157 6.119379 7.907771 30 C 6.767011 10.332605 13.496809 7.298353 8.829260 31 C 8.191564 11.724184 14.757901 8.525144 10.069780 32 H 2.767124 2.330292 6.076763 3.305078 4.107620 33 H 3.270269 3.895954 7.443229 2.597011 2.072897 34 H 3.416083 2.314083 6.347150 3.356093 2.059650 35 H 4.385225 4.943755 6.933968 2.538190 5.198795 36 H 4.784490 3.887808 5.443674 3.110905 5.176054 37 H 3.821730 4.585051 7.064807 3.852009 5.940642 38 H 5.207865 4.606869 6.389996 0.977358 2.436844 39 H 6.469664 4.494334 4.497723 2.325243 3.851212 40 H 6.938362 2.570340 2.609920 5.841463 5.229211 41 H 8.360996 5.195092 2.599159 4.755767 5.453668 42 H 5.866379 3.475893 6.139636 4.881688 2.131596 43 H 2.446067 6.819542 11.113696 6.185809 6.699396 44 H 8.005359 6.397225 7.120128 4.610693 3.131567 45 H 4.432918 8.676881 12.666685 7.031675 7.907764 46 H 4.909959 7.485540 10.183944 4.052591 6.152573 47 H 6.775320 10.844867 14.532406 8.508132 9.612563 48 H 7.118627 9.940248 12.447199 6.291011 8.248416 6 7 8 9 10 6 N 0.000000 7 N 5.089767 0.000000 8 N 6.962307 2.254271 0.000000 9 N 7.613656 10.720103 12.707085 0.000000 10 C 3.236115 2.974499 4.501570 10.399936 0.000000 11 C 2.497268 4.452080 5.944638 10.054083 1.562109 12 C 3.588693 2.428991 3.609082 10.455320 1.547260 13 C 4.676352 3.424754 4.416831 11.842291 1.535094 14 C 3.025954 5.383633 7.030082 10.099350 2.553951 15 C 1.299056 4.887192 6.495511 8.873633 2.558866 16 C 5.525422 4.317840 4.703352 12.940523 2.577666 17 C 5.504852 3.703322 4.731741 12.237683 2.548779 18 C 1.377625 5.989781 7.754701 6.865810 4.444791 19 C 6.855858 5.240327 5.256025 14.237160 3.867889 20 C 6.839912 4.732894 5.278788 13.590714 3.844864 21 C 6.058803 2.198944 1.324499 12.298818 3.606748 22 C 2.315191 6.470878 7.940551 7.774517 4.816369 23 C 7.399911 5.388167 5.502553 14.509887 4.332982 24 C 2.454883 6.711303 8.606243 5.395748 5.557899 25 C 6.398727 1.323689 1.353553 11.755333 4.127486 26 C 3.746161 7.843385 9.620052 4.833160 6.829811 27 C 2.830905 6.581735 8.659804 4.833696 5.643387 28 C 4.880748 8.714225 10.557465 3.511202 7.934431 29 C 4.216564 7.593124 9.686662 3.511404 6.934832 30 C 5.074062 8.606708 10.592791 2.591969 7.985351 31 C 6.468611 9.742950 11.734404 1.163411 9.304339 32 H 3.329294 4.966595 6.102443 10.940508 2.143366 33 H 2.969603 2.734580 4.159821 9.483062 2.160987 34 H 4.073808 3.303558 3.919815 11.139341 2.194416 35 H 2.799436 5.293516 7.178721 9.319631 2.834081 36 H 4.064421 5.510556 6.986972 11.066626 2.768379 37 H 3.256810 6.387290 7.988640 10.134013 3.502403 38 H 3.793485 1.917584 4.052117 9.746479 1.934177 39 H 5.279788 3.545461 4.959678 11.539043 2.710647 40 H 7.586653 6.078349 5.814870 15.074835 4.730523 41 H 7.581827 5.306065 5.861904 14.000973 4.714302 42 H 6.412369 3.228129 2.153226 12.904737 4.016950 43 H 3.359316 7.332646 8.684128 7.746325 5.836286 44 H 7.099968 2.103223 2.150471 11.915419 4.961059 45 H 4.111233 8.212603 9.824504 5.633536 7.107036 46 H 2.449646 5.895664 8.055523 5.652301 4.884069 47 H 5.847289 9.635894 11.396624 3.494429 8.904206 48 H 4.844801 7.772525 9.929820 3.495001 7.274320 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070550 0.000000 15 C 1.505915 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814832 4.491106 17 C 3.574819 3.638273 1.397084 3.634970 4.922862 18 C 3.676253 4.457503 5.915107 4.280828 2.221027 19 C 4.438874 4.407601 2.451923 4.834518 5.829651 20 C 4.749214 4.804648 2.442783 4.687742 6.175915 21 C 4.910039 2.533988 3.634463 6.129083 5.439311 22 C 3.914219 4.586005 6.197346 4.757942 2.438770 23 C 5.074128 5.089101 2.797996 5.178458 6.532461 24 C 4.942932 5.584285 7.054909 5.333698 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174396 6.688647 8.337760 6.626532 4.732203 27 C 5.224117 5.879813 7.088044 5.358386 4.123977 28 C 7.366481 7.826651 9.445934 7.698508 5.979959 29 C 6.587028 7.145039 8.358296 6.633204 5.509673 30 C 7.549175 8.031787 9.460650 7.706552 6.310351 31 C 8.923595 9.356348 10.761261 9.011710 7.720726 32 H 1.094141 2.814851 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577935 34 H 2.768170 1.089816 2.828858 4.236815 3.133913 35 H 2.167550 4.191156 3.542742 1.090972 2.748348 36 H 2.172171 4.239805 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787454 3.751568 39 H 3.767041 3.870680 2.131130 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607726 6.468714 41 H 5.633869 5.711213 3.427796 5.397228 7.034108 42 H 5.103303 2.873507 3.943812 6.408259 5.626387 43 H 4.947948 5.465527 7.199440 5.796881 3.498535 44 H 6.490811 4.462057 5.036966 7.289593 6.982591 45 H 6.362581 6.833703 8.594224 6.948797 4.863917 46 H 4.571323 5.317882 6.258454 4.576903 3.717021 47 H 8.305935 8.710417 10.422284 8.681972 6.876317 48 H 7.049436 7.600270 8.617984 6.949404 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648154 6.826299 0.000000 19 C 1.385344 2.783685 8.007250 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782368 4.309043 6.828278 4.544218 4.997713 22 C 6.662792 7.301171 1.373794 8.015703 8.567355 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925624 7.810050 1.470282 9.276379 9.178205 25 C 4.912534 4.341973 7.251140 5.585458 5.076438 26 C 9.127003 9.158043 2.511219 10.493989 10.524772 27 C 8.142661 7.608414 2.482822 9.441236 8.976456 28 C 10.326772 10.156553 3.780606 11.685645 11.535626 29 C 9.464189 8.777858 3.762843 10.745972 10.135726 30 C 10.483979 9.991996 4.273869 11.806140 11.364949 31 C 11.830746 11.211224 5.702409 13.138376 12.574321 32 H 2.737852 3.859109 4.307596 3.969869 4.826643 33 H 4.140044 4.492533 3.632647 5.471896 5.749118 34 H 2.893291 4.121992 4.799242 4.169380 5.116496 35 H 4.550603 3.846176 4.098475 5.568714 4.994156 36 H 3.347444 3.009945 5.347786 4.129445 3.849078 37 H 4.527761 4.636980 4.296853 5.489770 5.580046 38 H 4.022890 2.899624 4.939127 5.077611 4.220349 39 H 3.352806 1.084095 6.620287 3.867722 2.148173 40 H 2.152978 3.867071 8.657557 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715679 4.803224 7.103211 4.406087 5.371583 43 H 7.581588 8.340987 2.220599 8.923555 9.593705 44 H 5.798801 4.892124 7.953626 6.368396 5.533185 45 H 9.239624 9.540160 2.745860 10.611025 10.882777 46 H 7.393669 6.663129 2.671015 8.644885 8.016451 47 H 11.250685 11.179926 4.655730 12.619318 12.558675 48 H 9.812817 8.870153 4.630147 11.038668 10.193133 21 22 23 24 25 21 C 0.000000 22 C 6.876661 0.000000 23 C 5.078185 8.854900 0.000000 24 C 7.824600 2.538564 9.812297 0.000000 25 C 2.091044 7.662747 5.632867 7.947974 0.000000 26 C 8.829394 3.025450 11.106024 1.403795 9.023751 27 C 8.036866 3.778160 9.784879 1.403225 7.812211 28 C 9.876208 4.409444 12.213779 2.425971 9.857521 29 C 9.171665 4.960037 11.020393 2.426864 8.756726 30 C 10.036689 5.219097 12.180706 2.803779 9.740278 31 C 11.265891 6.624003 13.452534 4.232337 10.820527 32 H 4.950256 4.211220 4.844610 5.688424 6.038151 33 H 3.198083 3.824766 6.131997 4.665091 3.871317 34 H 2.646750 4.615215 5.107986 6.066489 4.137748 35 H 6.410845 4.871565 5.727242 4.901596 6.527969 36 H 6.153630 5.781593 4.315870 6.398565 6.582420 37 H 7.009737 4.634218 5.932766 5.355333 7.593267 38 H 3.677088 5.671038 5.124261 5.635897 3.138827 39 H 4.687615 7.285940 3.372894 7.435121 4.276388 40 H 5.058649 8.515411 2.162745 9.990324 6.336678 41 H 5.779242 9.439999 2.145544 9.850807 5.539165 42 H 1.081145 6.945192 5.176065 8.214220 3.150664 43 H 7.614918 1.080595 9.826308 2.948789 8.471268 44 H 3.136799 8.480339 6.223308 8.509487 1.081494 45 H 8.945844 2.727642 11.342275 2.165852 9.366153 46 H 7.472778 4.044676 8.889741 2.147374 7.148009 47 H 10.705031 5.068022 13.198557 3.408812 10.745030 48 H 9.528027 5.902218 11.180878 3.410001 8.893712 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520930 8.394568 33 H 5.708473 5.023754 6.822095 6.258340 7.064864 34 H 7.066140 6.560733 8.294003 7.866599 8.653648 35 H 6.255857 4.668990 7.193445 5.858937 7.028329 36 H 7.707177 6.350294 8.764364 7.592839 8.719452 37 H 6.542111 5.514587 7.633462 6.769554 7.737443 38 H 6.934656 5.331828 7.797833 6.407217 7.572436 39 H 8.812582 7.055126 9.703366 8.132249 9.405398 40 H 11.149433 10.262820 12.389807 11.594998 12.599707 41 H 11.223674 9.517507 12.161548 10.599222 11.882324 42 H 9.151812 8.583962 10.278375 9.774449 10.567599 43 H 2.916967 4.325221 4.253998 5.325393 5.300531 44 H 9.582632 8.226095 10.304310 9.050235 10.063757 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384814 3.251647 0.000000 34 H 10.016970 2.606216 1.778850 0.000000 35 H 8.269230 3.059450 4.266823 4.749618 0.000000 36 H 9.998134 2.496746 4.716833 4.526854 1.776020 37 H 9.044977 2.473781 4.854941 4.877592 1.774120 38 H 8.742511 4.034329 2.601248 3.460971 3.493049 39 H 10.555991 4.319701 4.530221 4.581097 3.546425 40 H 13.958617 4.494195 6.149632 4.650788 6.437654 41 H 13.028850 5.806660 6.602041 6.115929 5.556288 42 H 11.842596 4.914950 3.580114 2.546624 6.846559 43 H 6.634819 5.143026 4.667070 5.398037 5.927128 44 H 11.047521 6.969085 4.766396 5.189974 7.122487 45 H 4.580812 6.844862 5.865893 7.050696 6.737470 46 H 4.596481 5.573978 4.588181 6.089771 3.781758 47 H 2.676233 8.956399 7.684981 9.113140 8.222541 48 H 2.676185 8.049025 6.780366 8.413805 6.059064 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990476 4.822312 0.000000 39 H 3.172067 4.712610 2.411790 0.000000 40 H 4.930474 6.132239 6.056360 4.951074 0.000000 41 H 4.521866 6.288923 4.768183 2.498499 4.300606 42 H 6.420134 7.187041 4.508409 5.357723 4.702284 43 H 6.815460 5.592498 6.667490 8.347233 9.355085 44 H 7.266485 8.339002 3.662842 4.660630 7.154877 45 H 8.032683 6.783824 7.431907 9.306710 11.177773 46 H 5.499949 4.866914 4.470380 6.054648 9.518169 47 H 9.758744 8.563448 8.810118 10.753468 13.285555 48 H 7.825641 7.159789 6.524743 8.119443 11.945099 41 42 43 44 45 41 H 0.000000 42 H 6.242877 0.000000 43 H 10.485525 7.610383 0.000000 44 H 5.806685 4.167879 9.291130 0.000000 45 H 11.654248 9.146155 2.249350 10.006718 0.000000 46 H 8.509531 8.080218 4.798975 7.538752 4.298493 47 H 13.207001 11.060170 4.700284 11.197303 2.451451 48 H 10.551823 10.217308 6.348166 9.072648 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741425 0.0622864 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2521848602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2661. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1468 418. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3528 232. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000458 -0.000003134 -0.000002138 2 9 0.000000301 -0.000002315 -0.000000775 3 9 -0.000000159 0.000001428 -0.000000227 4 8 -0.000000169 0.000001441 0.000000567 5 7 0.000000007 -0.000001084 0.000002980 6 7 0.000000124 -0.000000288 -0.000001399 7 7 -0.000000161 0.000000354 0.000003719 8 7 -0.000000077 -0.000001109 0.000005231 9 7 -0.000000305 0.000002411 -0.000000000 10 6 -0.000000019 0.000000071 0.000000115 11 6 0.000000053 -0.000000354 -0.000001654 12 6 0.000000106 -0.000001343 0.000001315 13 6 -0.000000066 0.000000443 -0.000000052 14 6 -0.000000016 0.000001086 -0.000002879 15 6 0.000000206 -0.000001070 -0.000001614 16 6 0.000000053 -0.000000769 -0.000000393 17 6 -0.000000234 0.000001983 0.000000345 18 6 0.000000136 -0.000001169 -0.000001445 19 6 0.000000138 -0.000000471 -0.000000457 20 6 -0.000000318 0.000002355 0.000000263 21 6 0.000000106 -0.000001863 0.000003842 22 6 0.000000427 -0.000002840 -0.000001875 23 6 -0.000000125 0.000001137 -0.000000206 24 6 0.000000118 -0.000000466 -0.000001115 25 6 -0.000000238 0.000000307 0.000005159 26 6 0.000000139 -0.000001373 -0.000001266 27 6 -0.000000145 0.000001227 -0.000000759 28 6 0.000000074 -0.000000661 -0.000000802 29 6 -0.000000314 0.000001939 -0.000000511 30 6 -0.000000152 0.000001030 -0.000000584 31 6 -0.000000034 0.000001843 -0.000000324 32 1 0.000000251 -0.000001354 -0.000002142 33 1 0.000000124 -0.000001491 0.000001437 34 1 0.000000272 -0.000002494 0.000000867 35 1 -0.000000153 0.000002072 -0.000002445 36 1 -0.000000071 0.000001586 -0.000002904 37 1 0.000000056 0.000000739 -0.000004097 38 1 -0.000000258 0.000001553 0.000001816 39 1 -0.000000365 0.000002948 0.000000644 40 1 0.000000191 -0.000001439 -0.000000838 41 1 -0.000000447 0.000003584 0.000000515 42 1 0.000000247 -0.000003015 0.000003416 43 1 0.000000546 -0.000003827 -0.000001971 44 1 -0.000000356 0.000001186 0.000006068 45 1 0.000000391 -0.000002623 -0.000001586 46 1 -0.000000180 0.000001913 -0.000000639 47 1 0.000000215 -0.000001331 -0.000001051 48 1 -0.000000372 0.000003247 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006068 RMS 0.000001642 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 0.000000031 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 123 DE= 2.46D-11 DEPred=-4.92D-12 R=-4.99D+00 Trust test=-4.99D+00 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 -1 Eigenvalues --- 0.00037 0.00206 0.00315 0.00349 0.00511 Eigenvalues --- 0.00565 0.01001 0.01224 0.01378 0.01493 Eigenvalues --- 0.01772 0.01816 0.01883 0.01958 0.02061 Eigenvalues --- 0.02108 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02198 0.02227 0.02237 Eigenvalues --- 0.02250 0.02261 0.02268 0.02296 0.02347 Eigenvalues --- 0.02453 0.02506 0.02975 0.03777 0.04274 Eigenvalues --- 0.04774 0.04930 0.05227 0.05570 0.05604 Eigenvalues --- 0.05669 0.05923 0.06078 0.06324 0.06769 Eigenvalues --- 0.06886 0.07998 0.08997 0.09315 0.12445 Eigenvalues --- 0.13799 0.14888 0.15222 0.15829 0.15941 Eigenvalues --- 0.15970 0.15999 0.16008 0.16010 0.16013 Eigenvalues --- 0.16063 0.16129 0.16289 0.16442 0.17306 Eigenvalues --- 0.17835 0.18641 0.20110 0.20863 0.21788 Eigenvalues --- 0.22416 0.22604 0.23029 0.23495 0.23966 Eigenvalues --- 0.24013 0.24286 0.24600 0.24831 0.24983 Eigenvalues --- 0.25114 0.25824 0.26110 0.26407 0.27356 Eigenvalues --- 0.27689 0.28939 0.29414 0.30951 0.31835 Eigenvalues --- 0.32313 0.33130 0.33433 0.34421 0.34480 Eigenvalues --- 0.34515 0.34664 0.34778 0.34838 0.35261 Eigenvalues --- 0.35396 0.35404 0.35452 0.35490 0.35535 Eigenvalues --- 0.35611 0.35680 0.35925 0.36052 0.36306 Eigenvalues --- 0.37775 0.40816 0.41637 0.42099 0.42268 Eigenvalues --- 0.42883 0.43244 0.44881 0.45051 0.45494 Eigenvalues --- 0.46347 0.46976 0.47305 0.47547 0.47621 Eigenvalues --- 0.47721 0.48612 0.49846 0.50792 0.51824 Eigenvalues --- 0.53084 0.54591 0.55668 0.56441 0.61072 Eigenvalues --- 0.62143 0.65274 1.25424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.93621900D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40419 0.59581 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 -0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 0.00000 2.50141 R13 2.50294 0.00000 -0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 -0.00000 0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 -0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 0.00000 1.90851 A14 1.92571 -0.00000 -0.00000 0.00000 0.00000 1.92571 A15 1.94263 0.00000 -0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 -0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 -0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 -0.00000 0.00000 0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 -0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 0.00000 1.98167 A37 2.10793 0.00000 -0.00000 0.00000 -0.00000 2.10793 A38 2.19322 -0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 -0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 0.00000 -0.00000 1.92312 A58 2.10529 0.00000 -0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 -0.00000 0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 -0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 0.00000 -0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 -0.00000 0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 -0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 -0.00000 0.00000 -0.00000 -2.80481 D6 -0.72556 -0.00000 -0.00000 0.00000 -0.00000 -0.72556 D7 1.39687 -0.00000 -0.00000 0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01046 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 -0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00000 0.00000 -0.92453 D31 1.24660 0.00000 0.00000 0.00000 0.00000 1.24660 D32 -2.98885 -0.00000 0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 0.00000 0.00000 -2.99463 D34 -0.82350 0.00000 0.00000 0.00000 0.00000 -0.82350 D35 1.22424 -0.00000 0.00000 0.00000 0.00000 1.22424 D36 1.17167 0.00000 0.00000 0.00000 0.00000 1.17167 D37 -2.94038 0.00000 0.00000 0.00000 0.00000 -2.94038 D38 -0.89264 -0.00000 0.00000 0.00000 0.00000 -0.89264 D39 1.15748 0.00000 -0.00000 -0.00000 -0.00000 1.15747 D40 -0.92716 0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 -0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 0.00000 0.04713 D50 1.12353 -0.00000 0.00000 0.00000 0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 0.00000 0.00000 1.92719 D64 -1.24575 -0.00000 0.00000 0.00000 0.00001 -1.24574 D65 -2.17266 -0.00000 0.00000 0.00000 0.00000 -2.17266 D66 0.93759 0.00000 0.00000 0.00000 0.00000 0.93760 D67 -0.11051 -0.00000 0.00000 0.00000 0.00000 -0.11051 D68 2.99974 0.00000 0.00000 0.00000 0.00000 2.99974 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12050 -0.00000 -0.00001 -0.00000 -0.00002 -3.12051 D90 0.02142 -0.00000 -0.00001 -0.00000 -0.00001 0.02140 D91 0.01998 -0.00000 -0.00002 -0.00000 -0.00002 0.01997 D92 -3.12129 -0.00000 -0.00001 -0.00000 -0.00002 -3.12131 D93 -3.14144 0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 0.00000 -0.00216 D100 3.13791 0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D102 0.00199 -0.00000 -0.00000 0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00064 D107 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.537864D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713801 2.562426 2 9 0 -3.569247 -1.143953 1.731355 3 9 0 -7.010176 -1.112387 -1.438988 4 8 0 -0.873667 0.291258 -1.258022 5 7 0 -2.131457 2.040655 0.731683 6 7 0 1.550469 -1.017450 0.229474 7 7 0 -1.824186 2.743499 -0.380976 8 7 0 -3.485720 3.761330 0.752631 9 7 0 8.661925 0.927580 -1.671001 10 6 0 -1.561455 -0.209444 -0.138604 11 6 0 -0.886588 -1.561878 0.255936 12 6 0 -1.438694 0.801549 1.026229 13 6 0 -3.038261 -0.457417 -0.476342 14 6 0 -0.805196 -2.513052 -0.941179 15 6 0 0.478581 -1.382903 0.865907 16 6 0 -3.968997 -0.908058 0.461434 17 6 0 -3.519367 -0.241674 -1.770110 18 6 0 2.652342 -0.968163 1.054880 19 6 0 -5.304113 -1.135601 0.170117 20 6 0 -4.850934 -0.455915 -2.113842 21 6 0 -3.122946 2.659237 1.391446 22 6 0 2.404349 -1.315426 2.360719 23 6 0 -5.722302 -0.899859 -1.131285 24 6 0 3.949162 -0.565487 0.491106 25 6 0 -2.666629 3.762962 -0.324955 26 6 0 5.113457 -0.519704 1.274024 27 6 0 4.034979 -0.215398 -0.865033 28 6 0 6.325590 -0.136990 0.724154 29 6 0 5.242161 0.168932 -1.426823 30 6 0 6.397467 0.210548 -0.633506 31 6 0 7.645510 0.605730 -1.205344 32 1 0 -1.526747 -2.011921 1.020660 33 1 0 -0.380789 1.026748 1.183410 34 1 0 -1.859956 0.400834 1.948001 35 1 0 -0.152252 -2.099673 -1.711244 36 1 0 -1.796763 -2.677401 -1.370568 37 1 0 -0.403624 -3.479064 -0.624234 38 1 0 -1.072801 1.246449 -1.314458 39 1 0 -2.815692 0.097128 -2.521986 40 1 0 -5.988984 -1.484004 0.933932 41 1 0 -5.210755 -0.284936 -3.122152 42 1 0 -3.536275 2.282165 2.316567 43 1 0 3.087457 -1.360535 3.196790 44 1 0 -2.681021 4.529531 -1.087710 45 1 0 5.079876 -0.785976 2.325169 46 1 0 3.137066 -0.249120 -1.471451 47 1 0 7.218671 -0.105767 1.339023 48 1 0 5.296485 0.437632 -2.476482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610609 4.273448 6.297596 0.000000 5 N 5.075413 3.634324 6.201241 2.932806 0.000000 6 N 2.562361 5.336960 8.722237 3.130782 4.812567 7 N 5.930095 4.755992 6.548416 2.772397 1.351449 8 N 7.155952 5.002667 6.401414 4.786120 2.189792 9 N 9.352613 12.863469 15.806013 9.565718 11.113457 10 C 3.861226 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672119 2.970090 6.386068 2.407791 1.449849 13 C 5.017567 2.372172 4.139056 2.420126 2.919244 14 C 3.916349 4.081280 6.380553 2.822983 5.029282 15 C 1.749924 4.146204 7.840102 3.023651 4.307095 16 C 5.229514 1.352089 3.591953 3.738444 3.484896 17 C 6.259357 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260726 9.980203 4.400954 5.660581 19 C 6.536790 2.333944 2.345295 4.868713 4.524347 20 C 7.405310 4.111162 2.355570 4.136345 4.661055 21 C 5.958783 3.844344 6.111224 4.205504 1.342007 22 C 1.711966 6.009105 10.154422 5.140244 5.872868 23 C 7.497863 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641944 11.141430 5.201263 6.619953 25 C 7.072233 5.396382 6.623934 4.017219 2.090271 26 C 4.702262 8.717120 12.437612 6.550921 7.703139 27 C 4.977247 8.088739 11.096372 4.950348 6.757530 28 C 6.077374 9.996811 13.545230 7.479420 8.732917 29 C 6.294724 9.451913 12.319160 6.119379 7.907764 30 C 6.767011 10.332600 13.496809 7.298350 8.829245 31 C 8.191564 11.724178 14.757901 8.525141 10.069764 32 H 2.767124 2.330293 6.076762 3.305078 4.107622 33 H 3.270274 3.895953 7.443229 2.597011 2.072897 34 H 3.416086 2.314082 6.347149 3.356093 2.059650 35 H 4.385223 4.943758 6.933973 2.538189 5.198794 36 H 4.784489 3.887813 5.443678 3.110902 5.176054 37 H 3.821727 4.585053 7.064809 3.852007 5.940642 38 H 5.207869 4.606869 6.389995 0.977358 2.436844 39 H 6.469666 4.494333 4.497723 2.325242 3.851213 40 H 6.938360 2.570340 2.609920 5.841463 5.229211 41 H 8.360996 5.195092 2.599159 4.755766 5.453668 42 H 5.866381 3.475895 6.139639 4.881689 2.131596 43 H 2.446067 6.819539 11.113695 6.185812 6.699396 44 H 8.005364 6.397225 7.120128 4.610693 3.131567 45 H 4.432917 8.676871 12.666680 7.031669 7.907741 46 H 4.909959 7.485541 10.183949 4.052597 6.152577 47 H 6.775319 10.844857 14.532403 8.508126 9.612538 48 H 7.118627 9.940247 12.447203 6.291013 8.248413 6 7 8 9 10 6 N 0.000000 7 N 5.089762 0.000000 8 N 6.962300 2.254271 0.000000 9 N 7.613656 10.720086 12.707062 0.000000 10 C 3.236113 2.974499 4.501570 10.399931 0.000000 11 C 2.497268 4.452080 5.944639 10.054083 1.562109 12 C 3.588687 2.428991 3.609082 10.455307 1.547260 13 C 4.676351 3.424754 4.416833 11.842288 1.535094 14 C 3.025956 5.383632 7.030083 10.099355 2.553951 15 C 1.299056 4.887192 6.495510 8.873633 2.558866 16 C 5.525421 4.317839 4.703353 12.940519 2.577666 17 C 5.504853 3.703322 4.731743 12.237682 2.548779 18 C 1.377625 5.989776 7.754693 6.865810 4.444789 19 C 6.855857 5.240326 5.256026 14.237158 3.867889 20 C 6.839912 4.732894 5.278790 13.590715 3.844864 21 C 6.058797 2.198944 1.324499 12.298797 3.606749 22 C 2.315191 6.470878 7.940549 7.774517 4.816369 23 C 7.399911 5.388166 5.502555 14.509887 4.332982 24 C 2.454883 6.711293 8.606231 5.395748 5.557896 25 C 6.398722 1.323689 1.353553 11.755312 4.127486 26 C 3.746161 7.843367 9.620028 4.833160 6.829804 27 C 2.830905 6.581732 8.659799 4.833696 5.643386 28 C 4.880748 8.714206 10.557439 3.511202 7.934424 29 C 4.216564 7.593118 9.686653 3.511404 6.934830 30 C 5.074062 8.606694 10.592771 2.591969 7.985347 31 C 6.468612 9.742934 11.734383 1.163411 9.304335 32 H 3.329295 4.966595 6.102445 10.940509 2.143366 33 H 2.969595 2.734580 4.159820 9.483046 2.160987 34 H 4.073802 3.303558 3.919816 11.139328 2.194416 35 H 2.799437 5.293514 7.178721 9.319635 2.834082 36 H 4.064422 5.510554 6.986974 11.066630 2.768378 37 H 3.256814 6.387289 7.988641 10.134023 3.502403 38 H 3.793482 1.917583 4.052117 9.746471 1.934177 39 H 5.279789 3.545461 4.959680 11.539043 2.710647 40 H 7.586652 6.078348 5.814871 15.074832 4.730523 41 H 7.581828 5.306065 5.861907 14.000975 4.714302 42 H 6.412362 3.228129 2.153226 12.904716 4.016951 43 H 3.359316 7.332648 8.684127 7.746325 5.836287 44 H 7.099962 2.103223 2.150471 11.915397 4.961059 45 H 4.111233 8.212581 9.824475 5.633536 7.107028 46 H 2.449646 5.895670 8.055529 5.652301 4.884072 47 H 5.847289 9.635869 11.396591 3.494429 8.904199 48 H 4.844801 7.772523 9.929817 3.495001 7.274320 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814835 4.491105 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457497 5.915105 4.280830 2.221027 19 C 4.438874 4.407601 2.451923 4.834522 5.829651 20 C 4.749214 4.804648 2.442783 4.687744 6.175916 21 C 4.910040 2.533988 3.634465 6.129084 5.439310 22 C 3.914219 4.586003 6.197346 4.757942 2.438770 23 C 5.074128 5.089101 2.797995 5.178461 6.532461 24 C 4.942932 5.584276 7.054907 5.333701 3.585189 25 C 5.644457 3.479007 4.239413 6.575181 6.147391 26 C 6.174396 6.688632 8.337755 6.626538 4.732203 27 C 5.224117 5.879809 7.088045 5.358386 4.123977 28 C 7.366482 7.826635 9.445929 7.698514 5.979959 29 C 6.587028 7.145033 8.358296 6.633205 5.509673 30 C 7.549176 8.031776 9.460647 7.706556 6.310351 31 C 8.923595 9.356336 10.761259 9.011715 7.720726 32 H 1.094141 2.814853 2.634800 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150203 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133911 35 H 2.167550 4.191156 3.542745 1.090972 2.748348 36 H 2.172171 4.239805 2.696162 1.092973 3.443070 37 H 2.164153 4.703090 4.011676 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787453 3.751569 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147833 5.092879 3.427757 5.607730 6.468713 41 H 5.633869 5.711213 3.427796 5.397230 7.034108 42 H 5.103304 2.873507 3.943814 6.408261 5.626385 43 H 4.947948 5.465527 7.199440 5.796880 3.498536 44 H 6.490811 4.462057 5.036967 7.289592 6.982590 45 H 6.362581 6.833684 8.594217 6.948805 4.863917 46 H 4.571323 5.317884 6.258458 4.576899 3.717021 47 H 8.305935 8.710398 10.422278 8.681980 6.876317 48 H 7.049436 7.600267 8.617985 6.949403 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648152 6.826299 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782369 4.309045 6.828270 4.544220 4.997715 22 C 6.662790 7.301172 1.373794 8.015701 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925621 7.810050 1.470282 9.276376 9.178205 25 C 4.912534 4.341975 7.251134 5.585458 5.076438 26 C 9.126998 9.158041 2.511219 10.493984 10.524770 27 C 8.142661 7.608416 2.482822 9.441236 8.976459 28 C 10.326766 10.156550 3.780605 11.685640 11.535624 29 C 9.464188 8.777860 3.762843 10.745972 10.135728 30 C 10.483976 9.991995 4.273869 11.806138 11.364950 31 C 11.830742 11.211223 5.702409 13.138373 12.574321 32 H 2.737852 3.859107 4.307596 3.969868 4.826642 33 H 4.140044 4.492533 3.632640 5.471896 5.749118 34 H 2.893291 4.121992 4.799235 4.169379 5.116496 35 H 4.550607 3.846179 4.098476 5.568719 4.994160 36 H 3.347448 3.009945 5.347787 4.129450 3.849080 37 H 4.527763 4.636980 4.296857 5.489773 5.580047 38 H 4.022890 2.899623 4.939126 5.077610 4.220349 39 H 3.352806 1.084095 6.620288 3.867722 2.148173 40 H 2.152978 3.867071 8.657554 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715681 4.803226 7.103202 4.406090 5.371586 43 H 7.581586 8.340988 2.220599 8.923553 9.593706 44 H 5.798801 4.892125 7.953621 6.368395 5.533186 45 H 9.239617 9.540155 2.745860 10.611019 10.882773 46 H 7.393672 6.663135 2.671015 8.644889 8.016457 47 H 11.250678 11.179922 4.655730 12.619312 12.558672 48 H 9.812818 8.870156 4.630147 11.038670 10.193137 21 22 23 24 25 21 C 0.000000 22 C 6.876659 0.000000 23 C 5.078187 8.854899 0.000000 24 C 7.824588 2.538564 9.812297 0.000000 25 C 2.091044 7.662747 5.632868 7.947963 0.000000 26 C 8.829371 3.025449 11.106020 1.403794 9.023729 27 C 8.036860 3.778160 9.784881 1.403225 7.812207 28 C 9.876184 4.409444 12.213776 2.425971 9.857498 29 C 9.171656 4.960038 11.020395 2.426864 8.756718 30 C 10.036671 5.219097 12.180705 2.803780 9.740260 31 C 11.265871 6.624003 13.452534 4.232337 10.820508 32 H 4.950258 4.211220 4.844608 5.688424 6.038152 33 H 3.198082 3.824765 6.131997 4.665080 3.871317 34 H 2.646750 4.615212 5.107986 6.066479 4.137748 35 H 6.410845 4.871564 5.727247 4.901599 6.527969 36 H 6.153632 5.781593 4.315874 6.398567 6.582419 37 H 7.009738 4.634219 5.932768 5.355339 7.593267 38 H 3.677088 5.671041 5.124260 5.635893 3.138827 39 H 4.687618 7.285941 3.372894 7.435121 4.276389 40 H 5.058650 8.515408 2.162745 9.990321 6.336678 41 H 5.779244 9.439999 2.145544 9.850808 5.539167 42 H 1.081145 6.945187 5.176067 8.214207 3.150664 43 H 7.614916 1.080595 9.826307 2.948789 8.471270 44 H 3.136799 8.480340 6.223308 8.509476 1.081494 45 H 8.945816 2.727641 11.342270 2.165853 9.366127 46 H 7.472782 4.044677 8.889746 2.147374 7.148016 47 H 10.705001 5.068021 13.198552 3.408812 10.745001 48 H 9.528023 5.902218 11.180881 3.410001 8.893709 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520931 8.394569 33 H 5.708455 5.023749 6.822076 6.258332 7.064850 34 H 7.066125 6.560729 8.293987 7.866593 8.653636 35 H 6.255862 4.668989 7.193450 5.858938 7.028332 36 H 7.707182 6.350294 8.764369 7.592840 8.719455 37 H 6.542123 5.514589 7.633475 6.769558 7.737452 38 H 6.934647 5.331829 7.797823 6.407216 7.572430 39 H 8.812580 7.055129 9.703364 8.132252 9.405398 40 H 11.149427 10.262820 12.389802 11.594998 12.599704 41 H 11.223673 9.517511 12.161547 10.599226 11.882326 42 H 9.151788 8.583956 10.278350 9.774439 10.567581 43 H 2.916967 4.325222 4.253997 5.325393 5.300531 44 H 9.582611 8.226092 10.304286 9.050228 10.063739 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384799 3.251648 0.000000 34 H 10.016958 2.606218 1.778850 0.000000 35 H 8.269233 3.059450 4.266821 4.749617 0.000000 36 H 9.998137 2.496746 4.716832 4.526856 1.776020 37 H 9.044987 2.473781 4.854940 4.877592 1.774120 38 H 8.742504 4.034330 2.601248 3.460971 3.493048 39 H 10.555991 4.319699 4.530221 4.581098 3.546427 40 H 13.958614 4.494194 6.149632 4.650787 6.437659 41 H 13.028852 5.806658 6.602042 6.115929 5.556292 42 H 11.842576 4.914952 3.580114 2.546624 6.846560 43 H 6.634819 5.143026 4.667071 5.398036 5.927127 44 H 11.047501 6.969086 4.766396 5.189974 7.122486 45 H 4.580813 6.844863 5.865871 7.050677 6.737477 46 H 4.596481 5.573978 4.588183 6.089772 3.781754 47 H 2.676233 8.956400 7.684959 9.113121 8.222548 48 H 2.676185 8.049025 6.780361 8.413802 6.059063 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990472 4.822311 0.000000 39 H 3.172064 4.712609 2.411790 0.000000 40 H 4.930480 6.132242 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300607 42 H 6.420138 7.187043 4.508409 5.357726 4.702286 43 H 6.815460 5.592498 6.667493 8.347235 9.355082 44 H 7.266483 8.339001 3.662841 4.660631 7.154876 45 H 8.032691 6.783839 7.431896 9.306706 11.177766 46 H 5.499945 4.866909 4.470387 6.054654 9.518172 47 H 9.758751 8.563463 8.810106 10.753464 13.285548 48 H 7.825640 7.159789 6.524745 8.119448 11.945101 41 42 43 44 45 41 H 0.000000 42 H 6.242880 0.000000 43 H 10.485526 7.610380 0.000000 44 H 5.806686 4.167878 9.291132 0.000000 45 H 11.654245 9.146126 2.249350 10.006691 0.000000 46 H 8.509537 8.080221 4.798976 7.538759 4.298494 47 H 13.206999 11.060140 4.700284 11.197273 2.451451 48 H 10.551829 10.217303 6.348167 9.072647 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741423 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2523946642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 995. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3528 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3528 232. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.88D-09 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000451 -0.000003140 -0.000002093 2 9 0.000000314 -0.000002320 -0.000000720 3 9 -0.000000142 0.000001435 -0.000000229 4 8 -0.000000205 0.000001486 0.000000608 5 7 -0.000000057 -0.000000954 0.000002959 6 7 0.000000077 -0.000000241 -0.000001378 7 7 -0.000000132 0.000000359 0.000003728 8 7 -0.000000095 -0.000001164 0.000005344 9 7 -0.000000295 0.000002400 -0.000000001 10 6 -0.000000012 0.000000078 0.000000089 11 6 0.000000102 -0.000000383 -0.000001696 12 6 0.000000125 -0.000001374 0.000001308 13 6 -0.000000029 0.000000430 -0.000000001 14 6 -0.000000024 0.000001102 -0.000002855 15 6 0.000000173 -0.000001067 -0.000001643 16 6 0.000000084 -0.000000755 -0.000000490 17 6 -0.000000241 0.000001999 0.000000338 18 6 0.000000215 -0.000001205 -0.000001460 19 6 0.000000058 -0.000000473 -0.000000521 20 6 -0.000000289 0.000002357 0.000000262 21 6 0.000000081 -0.000001883 0.000003846 22 6 0.000000380 -0.000002817 -0.000001836 23 6 -0.000000143 0.000001099 -0.000000134 24 6 0.000000100 -0.000000445 -0.000001173 25 6 -0.000000169 0.000000247 0.000005069 26 6 0.000000202 -0.000001359 -0.000001269 27 6 -0.000000118 0.000001212 -0.000000727 28 6 0.000000114 -0.000000630 -0.000000979 29 6 -0.000000218 0.000001956 -0.000000434 30 6 -0.000000115 0.000001031 -0.000000549 31 6 -0.000000184 0.000001808 -0.000000262 32 1 0.000000239 -0.000001348 -0.000002129 33 1 0.000000124 -0.000001496 0.000001431 34 1 0.000000268 -0.000002497 0.000000875 35 1 -0.000000163 0.000002067 -0.000002435 36 1 -0.000000077 0.000001579 -0.000002911 37 1 0.000000062 0.000000724 -0.000004101 38 1 -0.000000247 0.000001540 0.000001805 39 1 -0.000000376 0.000002952 0.000000645 40 1 0.000000207 -0.000001439 -0.000000840 41 1 -0.000000444 0.000003581 0.000000521 42 1 0.000000245 -0.000003012 0.000003399 43 1 0.000000527 -0.000003813 -0.000002006 44 1 -0.000000364 0.000001211 0.000006059 45 1 0.000000370 -0.000002661 -0.000001587 46 1 -0.000000203 0.000001924 -0.000000646 47 1 0.000000203 -0.000001354 -0.000001066 48 1 -0.000000379 0.000003253 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006059 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000012 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 124 DE= -2.32D-11 DEPred=-5.54D-12 R= 4.19D+00 Trust test= 4.19D+00 RLast= 3.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 1 Eigenvalues --- 0.00045 0.00207 0.00314 0.00349 0.00508 Eigenvalues --- 0.00566 0.01001 0.01222 0.01378 0.01493 Eigenvalues --- 0.01772 0.01816 0.01881 0.01959 0.02061 Eigenvalues --- 0.02108 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02198 0.02227 0.02237 Eigenvalues --- 0.02250 0.02261 0.02268 0.02296 0.02346 Eigenvalues --- 0.02453 0.02506 0.02974 0.03776 0.04228 Eigenvalues --- 0.04770 0.04928 0.05222 0.05569 0.05603 Eigenvalues --- 0.05669 0.05922 0.06080 0.06319 0.06767 Eigenvalues --- 0.06885 0.07997 0.08995 0.09315 0.12444 Eigenvalues --- 0.13788 0.14890 0.15224 0.15830 0.15941 Eigenvalues --- 0.15970 0.15999 0.16008 0.16009 0.16013 Eigenvalues --- 0.16063 0.16129 0.16288 0.16439 0.17307 Eigenvalues --- 0.17837 0.18642 0.20118 0.20846 0.21791 Eigenvalues --- 0.22415 0.22604 0.23035 0.23497 0.23963 Eigenvalues --- 0.24011 0.24286 0.24600 0.24831 0.24983 Eigenvalues --- 0.25114 0.25825 0.26110 0.26408 0.27358 Eigenvalues --- 0.27689 0.28939 0.29414 0.30974 0.31839 Eigenvalues --- 0.32323 0.33130 0.33418 0.34421 0.34479 Eigenvalues --- 0.34515 0.34663 0.34772 0.34837 0.35260 Eigenvalues --- 0.35395 0.35405 0.35452 0.35489 0.35535 Eigenvalues --- 0.35610 0.35682 0.35928 0.36051 0.36303 Eigenvalues --- 0.37761 0.40815 0.41620 0.42089 0.42259 Eigenvalues --- 0.42883 0.43234 0.44877 0.45053 0.45491 Eigenvalues --- 0.46348 0.46977 0.47302 0.47547 0.47619 Eigenvalues --- 0.47721 0.48602 0.49849 0.50778 0.51823 Eigenvalues --- 0.53080 0.54589 0.55669 0.56439 0.61070 Eigenvalues --- 0.62135 0.65255 1.25427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.15038337D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.51191517D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 0.00000 0.00000 0.00000 1.86956 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 0.00000 0.00000 1.90526 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 -0.00000 0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 0.00000 -0.00000 -0.00000 1.22423 D36 1.17167 -0.00000 0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00000 -0.00000 -2.94039 D38 -0.89264 -0.00000 0.00000 -0.00000 -0.00000 -0.89265 D39 1.15747 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 -0.00001 -0.00001 1.92718 D64 -1.24574 -0.00000 0.00000 -0.00001 -0.00001 -1.24575 D65 -2.17266 -0.00000 0.00000 -0.00001 -0.00001 -2.17267 D66 0.93760 -0.00000 0.00000 -0.00001 -0.00001 0.93759 D67 -0.11051 -0.00000 0.00000 -0.00001 -0.00001 -0.11052 D68 2.99974 -0.00000 0.00000 -0.00001 -0.00001 2.99973 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12051 0.00000 0.00000 -0.00000 -0.00000 -3.12051 D90 0.02140 0.00000 0.00000 -0.00000 -0.00000 0.02140 D91 0.01997 0.00000 0.00000 -0.00001 -0.00001 0.01996 D92 -3.12131 -0.00000 0.00000 -0.00001 -0.00001 -3.12131 D93 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 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 0.000015 0.000004 NO Predicted change in Energy=-9.332006D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713778 2.562430 2 9 0 -3.569249 -1.143961 1.731350 3 9 0 -7.010170 -1.112397 -1.439003 4 8 0 -0.873666 0.291272 -1.258014 5 7 0 -2.131470 2.040656 0.731693 6 7 0 1.550472 -1.017445 0.229473 7 7 0 -1.824198 2.743506 -0.380961 8 7 0 -3.485743 3.761323 0.752642 9 7 0 8.661937 0.927544 -1.671013 10 6 0 -1.561456 -0.209437 -0.138600 11 6 0 -0.886585 -1.561870 0.255937 12 6 0 -1.438703 0.801552 1.026237 13 6 0 -3.038261 -0.457414 -0.476343 14 6 0 -0.805190 -2.513041 -0.941179 15 6 0 0.478583 -1.382892 0.865908 16 6 0 -3.968997 -0.908063 0.461429 17 6 0 -3.519364 -0.241668 -1.770112 18 6 0 2.652345 -0.968153 1.054879 19 6 0 -5.304111 -1.135611 0.170107 20 6 0 -4.850929 -0.455914 -2.113847 21 6 0 -3.122966 2.659230 1.391454 22 6 0 2.404350 -1.315407 2.360721 23 6 0 -5.722297 -0.899865 -1.131295 24 6 0 3.949166 -0.565485 0.491104 25 6 0 -2.666647 3.762964 -0.324940 26 6 0 5.113459 -0.519695 1.274024 27 6 0 4.034987 -0.215414 -0.865040 28 6 0 6.325595 -0.136990 0.724152 29 6 0 5.242171 0.168907 -1.426832 30 6 0 6.397475 0.210531 -0.633513 31 6 0 7.645520 0.605702 -1.205353 32 1 0 -1.526742 -2.011916 1.020660 33 1 0 -0.380798 1.026756 1.183421 34 1 0 -1.859965 0.400832 1.948007 35 1 0 -0.152248 -2.099659 -1.711245 36 1 0 -1.796757 -2.677393 -1.370568 37 1 0 -0.403614 -3.479053 -0.624237 38 1 0 -1.072804 1.246462 -1.314447 39 1 0 -2.815688 0.097140 -2.521984 40 1 0 -5.988983 -1.484020 0.933919 41 1 0 -5.210748 -0.284932 -3.122158 42 1 0 -3.536297 2.282152 2.316572 43 1 0 3.087458 -1.360511 3.196793 44 1 0 -2.681040 4.529536 -1.087691 45 1 0 5.079876 -0.785953 2.325172 46 1 0 3.137076 -0.249142 -1.471459 47 1 0 7.218675 -0.105761 1.339022 48 1 0 5.296498 0.437593 -2.476494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610602 4.273448 6.297596 0.000000 5 N 5.075403 3.634324 6.201240 2.932806 0.000000 6 N 2.562361 5.336964 8.722237 3.130783 4.812578 7 N 5.930084 4.755993 6.548416 2.772397 1.351449 8 N 7.155942 5.002665 6.401409 4.786119 2.189792 9 N 9.352613 12.863481 15.806016 9.565728 11.113490 10 C 3.861221 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392980 3.841130 12 C 3.672110 2.970091 6.386068 2.407791 1.449849 13 C 5.017565 2.372172 4.139056 2.420126 2.919243 14 C 3.916354 4.081276 6.380549 2.822985 5.029283 15 C 1.749924 4.146206 7.840103 3.023648 4.307096 16 C 5.229514 1.352089 3.591953 3.738444 3.484895 17 C 6.259355 3.616193 3.612967 2.746995 3.659820 18 C 2.537978 6.260732 9.980203 4.400953 5.660590 19 C 6.536792 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958773 3.844341 6.111220 4.205503 1.342007 22 C 1.711966 6.009109 10.154423 5.140239 5.872866 23 C 7.497864 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641951 11.141431 5.201266 6.619969 25 C 7.072222 5.396382 6.623931 4.017220 2.090271 26 C 4.702262 8.717126 12.437612 6.550921 7.703150 27 C 4.977247 8.088748 11.096373 4.950357 6.757559 28 C 6.077374 9.996819 13.545231 7.479422 8.732935 29 C 6.294724 9.451923 12.319162 6.119390 7.907797 30 C 6.767011 10.332609 13.496811 7.298357 8.829272 31 C 8.191564 11.724188 14.757903 8.525150 10.069795 32 H 2.767125 2.330292 6.076764 3.305078 4.107620 33 H 3.270262 3.895954 7.443229 2.597010 2.072897 34 H 3.416078 2.314083 6.347150 3.356093 2.059650 35 H 4.385227 4.943754 6.933966 2.538190 5.198795 36 H 4.784492 3.887806 5.443673 3.110906 5.176054 37 H 3.821735 4.585050 7.064806 3.852009 5.940642 38 H 5.207860 4.606869 6.389996 0.977358 2.436844 39 H 6.469663 4.494334 4.497723 2.325243 3.851211 40 H 6.938363 2.570340 2.609920 5.841463 5.229211 41 H 8.360995 5.195092 2.599159 4.755767 5.453667 42 H 5.866373 3.475892 6.139634 4.881688 2.131596 43 H 2.446067 6.819543 11.113696 6.185806 6.699392 44 H 8.005353 6.397224 7.120126 4.610693 3.131567 45 H 4.432917 8.676875 12.666681 7.031665 7.907743 46 H 4.909960 7.485551 10.183951 4.052611 6.152612 47 H 6.775319 10.844865 14.532404 8.508127 9.612552 48 H 7.118627 9.940258 12.447206 6.291028 8.248453 6 7 8 9 10 6 N 0.000000 7 N 5.089772 0.000000 8 N 6.962312 2.254271 0.000000 9 N 7.613656 10.720121 12.707106 0.000000 10 C 3.236117 2.974499 4.501569 10.399942 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588697 2.428991 3.609082 10.455331 1.547260 13 C 4.676353 3.424754 4.416830 11.842296 1.535094 14 C 3.025951 5.383634 7.030081 10.099346 2.553951 15 C 1.299056 4.887192 6.495511 8.873633 2.558866 16 C 5.525424 4.317840 4.703350 12.940528 2.577666 17 C 5.504853 3.703322 4.731739 12.237687 2.548779 18 C 1.377625 5.989783 7.754703 6.865811 4.444791 19 C 6.855859 5.240327 5.256022 14.237164 3.867889 20 C 6.839912 4.732894 5.278785 13.590717 3.844864 21 C 6.058808 2.198944 1.324499 12.298837 3.606747 22 C 2.315191 6.470875 7.940548 7.774517 4.816367 23 C 7.399912 5.388166 5.502550 14.509890 4.332982 24 C 2.454883 6.711308 8.606251 5.395748 5.557901 25 C 6.398732 1.323689 1.353553 11.755354 4.127486 26 C 3.746161 7.843376 9.620044 4.833160 6.829807 27 C 2.830905 6.581762 8.659833 4.833696 5.643397 28 C 4.880749 8.714222 10.557463 3.511202 7.934429 29 C 4.216564 7.593153 9.686694 3.511404 6.934841 30 C 5.074062 8.606722 10.592807 2.591969 7.985355 31 C 6.468612 9.742966 11.734424 1.163411 9.304345 32 H 3.329294 4.966595 6.102442 10.940508 2.143366 33 H 2.969609 2.734580 4.159821 9.483075 2.160987 34 H 4.073812 3.303558 3.919815 11.139352 2.194416 35 H 2.799434 5.293516 7.178721 9.319627 2.834081 36 H 4.064419 5.510556 6.986971 11.066622 2.768379 37 H 3.256807 6.387291 7.988639 10.134005 3.502403 38 H 3.793487 1.917584 4.052117 9.746489 1.934177 39 H 5.279788 3.545460 4.959676 11.539047 2.710647 40 H 7.586654 6.078348 5.814868 15.074839 4.730523 41 H 7.581827 5.306064 5.861902 14.000975 4.714302 42 H 6.412374 3.228129 2.153226 12.904756 4.016949 43 H 3.359316 7.332642 8.684125 7.746325 5.836284 44 H 7.099973 2.103223 2.150471 11.915442 4.961059 45 H 4.111233 8.212580 9.824480 5.633537 7.107027 46 H 2.449647 5.895708 8.055569 5.652301 4.884086 47 H 5.847289 9.635882 11.396611 3.494429 8.904202 48 H 4.844802 7.772567 9.929867 3.495001 7.274334 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070550 0.000000 15 C 1.505916 2.910926 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814831 4.491106 17 C 3.574819 3.638272 1.397084 3.634969 4.922862 18 C 3.676253 4.457505 5.915107 4.280827 2.221027 19 C 4.438874 4.407601 2.451923 4.834517 5.829652 20 C 4.749215 4.804647 2.442783 4.687742 6.175915 21 C 4.910039 2.533987 3.634462 6.129082 5.439311 22 C 3.914219 4.586002 6.197346 4.757943 2.438770 23 C 5.074128 5.089101 2.797995 5.178458 6.532462 24 C 4.942932 5.584290 7.054911 5.333696 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174396 6.688641 8.337758 6.626535 4.732203 27 C 5.224117 5.879832 7.088052 5.358377 4.123977 28 C 7.366482 7.826649 9.445933 7.698510 5.979959 29 C 6.587029 7.145058 8.358304 6.633195 5.509673 30 C 7.549176 8.031796 9.460653 7.706549 6.310352 31 C 8.923595 9.356359 10.761266 9.011707 7.720726 32 H 1.094141 2.814851 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150205 2.577936 34 H 2.768170 1.089816 2.828858 4.236815 3.133914 35 H 2.167550 4.191157 3.542741 1.090972 2.748348 36 H 2.172171 4.239804 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787454 3.751567 39 H 3.767041 3.870679 2.131130 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607725 6.468714 41 H 5.633869 5.711213 3.427796 5.397228 7.034108 42 H 5.103302 2.873507 3.943810 6.408257 5.626388 43 H 4.947948 5.465524 7.199440 5.796882 3.498536 44 H 6.490811 4.462057 5.036966 7.289593 6.982591 45 H 6.362581 6.833686 8.594217 6.948805 4.863917 46 H 4.571323 5.317912 6.258467 4.576887 3.717022 47 H 8.305935 8.710410 10.422280 8.681977 6.876317 48 H 7.049436 7.600297 8.617995 6.949391 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648155 6.826299 0.000000 19 C 1.385344 2.783685 8.007251 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782366 4.309041 6.828280 4.544216 4.997711 22 C 6.662792 7.301170 1.373794 8.015703 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925626 7.810051 1.470282 9.276380 9.178205 25 C 4.912533 4.341972 7.251142 5.585456 5.076436 26 C 9.127001 9.158040 2.511219 10.493987 10.524769 27 C 8.142668 7.608420 2.482822 9.441241 8.976461 28 C 10.326771 10.156551 3.780605 11.685644 11.535625 29 C 9.464196 8.777864 3.762844 10.745978 10.135731 30 C 10.483982 9.991998 4.273870 11.806143 11.364951 31 C 11.830750 11.211227 5.702409 13.138379 12.574324 32 H 2.737853 3.859110 4.307596 3.969870 4.826644 33 H 4.140044 4.492532 3.632650 5.471896 5.749117 34 H 2.893291 4.121992 4.799244 4.169380 5.116497 35 H 4.550602 3.846175 4.098475 5.568713 4.994155 36 H 3.347442 3.009945 5.347785 4.129444 3.849078 37 H 4.527760 4.636980 4.296852 5.489770 5.580046 38 H 4.022890 2.899623 4.939127 5.077611 4.220349 39 H 3.352806 1.084095 6.620286 3.867723 2.148173 40 H 2.152978 3.867071 8.657558 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715677 4.803222 7.103214 4.406085 5.371581 43 H 7.581588 8.340986 2.220599 8.923555 9.593705 44 H 5.798800 4.892123 7.953628 6.368394 5.533183 45 H 9.239619 9.540153 2.745860 10.611021 10.882771 46 H 7.393680 6.663140 2.671016 8.644894 8.016460 47 H 11.250682 11.179922 4.655730 12.619315 12.558672 48 H 9.812827 8.870163 4.630147 11.038676 10.193141 21 22 23 24 25 21 C 0.000000 22 C 6.876659 0.000000 23 C 5.078183 8.854900 0.000000 24 C 7.824607 2.538564 9.812298 0.000000 25 C 2.091044 7.662744 5.632866 7.947980 0.000000 26 C 8.829386 3.025449 11.106022 1.403795 9.023742 27 C 8.036892 3.778160 9.784884 1.403225 7.812240 28 C 9.876206 4.409443 12.213778 2.425971 9.857518 29 C 9.171693 4.960038 11.020398 2.426864 8.756758 30 C 10.036704 5.219097 12.180708 2.803780 9.740293 31 C 11.265908 6.624003 13.452537 4.232337 10.820546 32 H 4.950255 4.211220 4.844611 5.688424 6.038150 33 H 3.198083 3.824763 6.131997 4.665097 3.871317 34 H 2.646750 4.615213 5.107986 6.066493 4.137748 35 H 6.410844 4.871566 5.727241 4.901595 6.527969 36 H 6.153629 5.781594 4.315869 6.398563 6.582420 37 H 7.009736 4.634221 5.932766 5.355330 7.593267 38 H 3.677088 5.671035 5.124261 5.635899 3.138828 39 H 4.687614 7.285938 3.372894 7.435121 4.276386 40 H 5.058647 8.515411 2.162745 9.990325 6.336677 41 H 5.779240 9.439998 2.145544 9.850807 5.539164 42 H 1.081145 6.945190 5.176062 8.214227 3.150664 43 H 7.614915 1.080595 9.826308 2.948789 8.471264 44 H 3.136799 8.480336 6.223306 8.509493 1.081494 45 H 8.945822 2.727641 11.342270 2.165852 9.366128 46 H 7.472819 4.044677 8.889749 2.147374 7.148056 47 H 10.705020 5.068021 13.198554 3.408812 10.745017 48 H 9.528067 5.902218 11.180885 3.410001 8.893759 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141344 8.078519 7.520930 8.394568 33 H 5.708466 5.023777 6.822092 6.258363 7.064875 34 H 7.066135 6.560750 8.294002 7.866616 8.653657 35 H 6.255861 4.668980 7.193447 5.858928 7.028325 36 H 7.707180 6.350286 8.764365 7.592832 8.719449 37 H 6.542117 5.514572 7.633466 6.769539 7.737437 38 H 6.934649 5.331846 7.797829 6.407235 7.572443 39 H 8.812578 7.055132 9.703364 8.132256 9.405400 40 H 11.149431 10.262825 12.389807 11.595004 12.599710 41 H 11.223671 9.517511 12.161546 10.599227 11.882326 42 H 9.151805 8.583987 10.278374 9.774475 10.567613 43 H 2.916966 4.325221 4.253997 5.325393 5.300531 44 H 9.582623 8.226126 10.304306 9.050269 10.063773 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384826 3.251647 0.000000 34 H 10.016980 2.606216 1.778850 0.000000 35 H 8.269226 3.059450 4.266825 4.749618 0.000000 36 H 9.998130 2.496746 4.716834 4.526854 1.776020 37 H 9.044970 2.473781 4.854942 4.877592 1.774120 38 H 8.742520 4.034329 2.601247 3.460971 3.493050 39 H 10.555994 4.319702 4.530221 4.581098 3.546425 40 H 13.958621 4.494195 6.149632 4.650788 6.437652 41 H 13.028852 5.806661 6.602041 6.115929 5.556287 42 H 11.842612 4.914948 3.580115 2.546624 6.846558 43 H 6.634818 5.143027 4.667066 5.398035 5.927130 44 H 11.047541 6.969085 4.766396 5.189974 7.122487 45 H 4.580813 6.844863 5.865873 7.050681 6.737478 46 H 4.596481 5.573977 4.588217 6.089797 3.781740 47 H 2.676233 8.956400 7.684972 9.113133 8.222546 48 H 2.676185 8.049024 6.780397 8.413829 6.059050 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990476 4.822313 0.000000 39 H 3.172068 4.712610 2.411790 0.000000 40 H 4.930472 6.132238 6.056360 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300606 42 H 6.420132 7.187039 4.508409 5.357722 4.702281 43 H 6.815461 5.592501 6.667486 8.347232 9.355086 44 H 7.266485 8.339002 3.662842 4.660629 7.154875 45 H 8.032691 6.783839 7.431892 9.306702 11.177769 46 H 5.499935 4.866887 4.470411 6.054660 9.518178 47 H 9.758749 8.563456 8.810110 10.753463 13.285553 48 H 7.825629 7.159766 6.524771 8.119454 11.945107 41 42 43 44 45 41 H 0.000000 42 H 6.242875 0.000000 43 H 10.485524 7.610381 0.000000 44 H 5.806683 4.167878 9.291126 0.000000 45 H 11.654242 9.146134 2.249349 10.006692 0.000000 46 H 8.509538 8.080256 4.798976 7.538801 4.298494 47 H 13.206997 11.060160 4.700283 11.197289 2.451451 48 H 10.551831 10.217345 6.348166 9.072700 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741427 0.0622863 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2520320375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2169. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1420 440. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2169. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3144 592. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000482 -0.000003125 -0.000002160 2 9 0.000000315 -0.000002314 -0.000000722 3 9 -0.000000164 0.000001435 -0.000000229 4 8 -0.000000182 0.000001460 0.000000575 5 7 -0.000000134 -0.000000987 0.000003088 6 7 0.000000092 -0.000000224 -0.000001440 7 7 -0.000000143 0.000000326 0.000003696 8 7 -0.000000125 -0.000001177 0.000005409 9 7 -0.000000292 0.000002416 -0.000000004 10 6 -0.000000040 0.000000045 0.000000144 11 6 0.000000054 -0.000000343 -0.000001699 12 6 0.000000128 -0.000001382 0.000001313 13 6 -0.000000067 0.000000428 -0.000000034 14 6 -0.000000019 0.000001104 -0.000002868 15 6 0.000000140 -0.000001108 -0.000001569 16 6 0.000000059 -0.000000746 -0.000000532 17 6 -0.000000193 0.000001979 0.000000401 18 6 0.000000197 -0.000001205 -0.000001401 19 6 0.000000113 -0.000000465 -0.000000472 20 6 -0.000000307 0.000002356 0.000000248 21 6 0.000000169 -0.000001889 0.000003787 22 6 0.000000384 -0.000002850 -0.000001825 23 6 -0.000000137 0.000001113 -0.000000139 24 6 0.000000119 -0.000000452 -0.000001164 25 6 -0.000000159 0.000000307 0.000005028 26 6 0.000000204 -0.000001376 -0.000001252 27 6 -0.000000120 0.000001230 -0.000000773 28 6 0.000000112 -0.000000638 -0.000000945 29 6 -0.000000224 0.000001962 -0.000000447 30 6 -0.000000118 0.000001047 -0.000000570 31 6 -0.000000183 0.000001795 -0.000000257 32 1 0.000000255 -0.000001352 -0.000002140 33 1 0.000000117 -0.000001488 0.000001437 34 1 0.000000282 -0.000002481 0.000000851 35 1 -0.000000161 0.000002064 -0.000002438 36 1 -0.000000069 0.000001582 -0.000002906 37 1 0.000000061 0.000000726 -0.000004098 38 1 -0.000000243 0.000001553 0.000001796 39 1 -0.000000375 0.000002939 0.000000635 40 1 0.000000197 -0.000001431 -0.000000842 41 1 -0.000000449 0.000003582 0.000000505 42 1 0.000000267 -0.000002992 0.000003373 43 1 0.000000536 -0.000003825 -0.000001999 44 1 -0.000000367 0.000001216 0.000006048 45 1 0.000000383 -0.000002661 -0.000001587 46 1 -0.000000206 0.000001934 -0.000000638 47 1 0.000000199 -0.000001356 -0.000001062 48 1 -0.000000387 0.000003270 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006048 RMS 0.000001643 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 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 125 Trust test= 0.00D+00 RLast= 2.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00050 0.00210 0.00312 0.00349 0.00507 Eigenvalues --- 0.00565 0.01000 0.01218 0.01377 0.01493 Eigenvalues --- 0.01773 0.01816 0.01877 0.01959 0.02061 Eigenvalues --- 0.02109 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02198 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02347 Eigenvalues --- 0.02453 0.02506 0.02973 0.03775 0.04152 Eigenvalues --- 0.04766 0.04925 0.05217 0.05567 0.05602 Eigenvalues --- 0.05669 0.05923 0.06080 0.06315 0.06764 Eigenvalues --- 0.06880 0.07995 0.08993 0.09315 0.12441 Eigenvalues --- 0.13786 0.14892 0.15232 0.15831 0.15940 Eigenvalues --- 0.15970 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16287 0.16440 0.17308 Eigenvalues --- 0.17832 0.18640 0.20119 0.20846 0.21794 Eigenvalues --- 0.22415 0.22604 0.23041 0.23494 0.23960 Eigenvalues --- 0.24011 0.24286 0.24600 0.24830 0.24983 Eigenvalues --- 0.25115 0.25825 0.26110 0.26406 0.27358 Eigenvalues --- 0.27686 0.28939 0.29414 0.30990 0.31840 Eigenvalues --- 0.32336 0.33130 0.33407 0.34420 0.34479 Eigenvalues --- 0.34514 0.34662 0.34766 0.34837 0.35258 Eigenvalues --- 0.35395 0.35405 0.35452 0.35489 0.35534 Eigenvalues --- 0.35610 0.35679 0.35932 0.36052 0.36299 Eigenvalues --- 0.37772 0.40812 0.41628 0.42082 0.42251 Eigenvalues --- 0.42883 0.43230 0.44874 0.45059 0.45492 Eigenvalues --- 0.46347 0.46978 0.47300 0.47546 0.47619 Eigenvalues --- 0.47723 0.48591 0.49845 0.50782 0.51817 Eigenvalues --- 0.53078 0.54585 0.55670 0.56438 0.61070 Eigenvalues --- 0.62136 0.65239 1.25433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.52903677D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.01364014D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53602 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86956 0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 -0.00000 0.00000 0.00000 0.00000 1.90526 A27 2.14809 -0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 -0.00000 0.00000 0.00000 0.00000 1.89932 A34 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 -0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 0.00000 0.00000 2.12542 A64 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09830 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00001 -0.00001 3.14046 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00001 0.00001 2.12778 D14 -2.06823 0.00000 0.00000 0.00001 0.00001 -2.06822 D15 -0.01047 0.00000 0.00000 0.00001 0.00001 -0.01046 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00001 0.00001 -3.13710 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00001 0.00001 -0.92453 D31 1.24660 0.00000 0.00000 0.00001 0.00001 1.24661 D32 -2.98885 0.00000 0.00000 0.00001 0.00001 -2.98884 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82350 0.00000 0.00000 0.00001 0.00001 -0.82349 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22425 D36 1.17167 0.00000 0.00000 0.00001 0.00001 1.17168 D37 -2.94039 0.00000 0.00000 0.00001 0.00001 -2.94037 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89263 D39 1.15748 0.00000 0.00000 -0.00000 -0.00000 1.15747 D40 -0.92716 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09942 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15724 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 -0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 -0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92718 0.00000 0.00000 0.00004 0.00004 1.92722 D64 -1.24575 0.00000 0.00000 0.00004 0.00004 -1.24571 D65 -2.17267 0.00000 0.00000 0.00004 0.00004 -2.17262 D66 0.93759 0.00000 0.00000 0.00004 0.00004 0.93763 D67 -0.11052 0.00000 0.00000 0.00004 0.00004 -0.11048 D68 2.99973 0.00000 0.00000 0.00004 0.00004 2.99977 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00787 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00001 0.00001 3.13868 D87 -3.14054 -0.00000 0.00000 -0.00001 -0.00001 -3.14055 D88 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12051 0.00000 0.00000 0.00010 0.00010 -3.12042 D90 0.02140 0.00000 0.00000 0.00010 0.00010 0.02150 D91 0.01996 0.00000 0.00000 0.00011 0.00011 0.02007 D92 -3.12131 0.00000 0.00000 0.00011 0.00011 -3.12120 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00001 0.00001 -3.14101 D102 0.00199 0.00000 0.00000 0.00002 0.00002 0.00201 D103 0.00026 -0.00000 0.00000 0.00001 0.00001 0.00027 D104 -3.13992 -0.00000 0.00000 0.00001 0.00001 -3.13991 D105 3.14126 -0.00000 0.00000 -0.00001 -0.00001 3.14125 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D107 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00003 D108 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 0.00000 0.00000 -0.00001 -0.00001 3.13987 D112 -0.00100 0.00000 0.00000 -0.00001 -0.00001 -0.00101 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000604 0.000006 NO RMS Displacement 0.000092 0.000004 NO Predicted change in Energy=-2.015441D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751641 -1.713847 2.562430 2 9 0 -3.569242 -1.143911 1.731376 3 9 0 -7.010188 -1.112375 -1.438949 4 8 0 -0.873664 0.291213 -1.258045 5 7 0 -2.131422 2.040660 0.731637 6 7 0 1.550460 -1.017460 0.229486 7 7 0 -1.824152 2.743478 -0.381038 8 7 0 -3.485663 3.761352 0.752564 9 7 0 8.661884 0.927689 -1.670976 10 6 0 -1.561451 -0.209462 -0.138613 11 6 0 -0.886595 -1.561896 0.255948 12 6 0 -1.438672 0.801551 1.026201 13 6 0 -3.038261 -0.457426 -0.476338 14 6 0 -0.805210 -2.513088 -0.941153 15 6 0 0.478574 -1.382925 0.865917 16 6 0 -3.968997 -0.908038 0.461453 17 6 0 -3.519372 -0.241706 -1.770108 18 6 0 2.652336 -0.968185 1.054889 19 6 0 -5.304117 -1.135574 0.170147 20 6 0 -4.850942 -0.455941 -2.113828 21 6 0 -3.122897 2.659267 1.391396 22 6 0 2.404347 -1.315469 2.360724 23 6 0 -5.722310 -0.899854 -1.131258 24 6 0 3.949150 -0.565490 0.491118 25 6 0 -2.666581 3.762953 -0.325030 26 6 0 5.113471 -0.519825 1.274004 27 6 0 4.034934 -0.215260 -0.864987 28 6 0 6.325598 -0.137082 0.724138 29 6 0 5.242108 0.169101 -1.426773 30 6 0 6.397440 0.210602 -0.633487 31 6 0 7.645475 0.605814 -1.205321 32 1 0 -1.526759 -2.011922 1.020677 33 1 0 -0.380762 1.026740 1.183371 34 1 0 -1.859932 0.400856 1.947983 35 1 0 -0.152260 -2.099726 -1.711223 36 1 0 -1.796777 -2.677434 -1.370543 37 1 0 -0.403648 -3.479100 -0.624193 38 1 0 -1.072790 1.246404 -1.314497 39 1 0 -2.815697 0.097072 -2.521995 40 1 0 -5.988988 -1.483953 0.933973 41 1 0 -5.210767 -0.284980 -3.122140 42 1 0 -3.536223 2.282219 2.316529 43 1 0 3.087457 -1.360581 3.196794 44 1 0 -2.680970 4.529507 -1.087799 45 1 0 5.079918 -0.786218 2.325119 46 1 0 3.137001 -0.248893 -1.471379 47 1 0 7.218699 -0.105953 1.338981 48 1 0 5.296407 0.437913 -2.476404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753217 4.678896 0.000000 4 O 4.610631 4.273448 6.297596 0.000000 5 N 5.075449 3.634322 6.201245 2.932807 0.000000 6 N 2.562361 5.336948 8.722235 3.130775 4.812536 7 N 5.930132 4.755989 6.548416 2.772395 1.351449 8 N 7.155988 5.002665 6.401424 4.786121 2.189792 9 N 9.352614 12.863436 15.805998 9.565683 11.113357 10 C 3.861244 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090015 6.369704 2.392980 3.841130 12 C 3.672152 2.970088 6.386069 2.407791 1.449849 13 C 5.017576 2.372172 4.139056 2.420126 2.919246 14 C 3.916334 4.081291 6.380561 2.822978 5.029282 15 C 1.749924 4.146199 7.840100 3.023657 4.307092 16 C 5.229518 1.352089 3.591953 3.738443 3.484896 17 C 6.259365 3.616193 3.612967 2.746995 3.659826 18 C 2.537978 6.260715 9.980200 4.400958 5.660563 19 C 6.536790 2.333944 2.345295 4.868712 4.524348 20 C 7.405313 4.111162 2.355570 4.136344 4.661060 21 C 5.958817 3.844343 6.111234 4.205505 1.342007 22 C 1.711966 6.009100 10.154420 5.140261 5.872881 23 C 7.497864 3.590255 1.341071 4.994405 5.001147 24 C 3.979086 7.641927 11.141425 5.201255 6.619911 25 C 7.072270 5.396380 6.623939 4.017219 2.090271 26 C 4.702264 8.717120 12.437619 6.550943 7.703163 27 C 4.977245 8.088695 11.096350 4.950287 6.757390 28 C 6.077376 9.996804 13.545233 7.479429 8.732914 29 C 6.294722 9.451868 12.319136 6.119318 7.907617 30 C 6.767011 10.332572 13.496797 7.298324 8.829165 31 C 8.191564 11.724147 14.757887 8.525109 10.069672 32 H 2.767121 2.330295 6.076754 3.305077 4.107625 33 H 3.270315 3.895952 7.443230 2.597011 2.072898 34 H 3.416114 2.314080 6.347150 3.356093 2.059650 35 H 4.385209 4.943768 6.933987 2.538185 5.198792 36 H 4.784476 3.887830 5.443688 3.110893 5.176055 37 H 3.821699 4.585063 7.064813 3.852004 5.940641 38 H 5.207898 4.606867 6.389995 0.977358 2.436844 39 H 6.469676 4.494333 4.497723 2.325242 3.851219 40 H 6.938358 2.570340 2.609920 5.841463 5.229211 41 H 8.361000 5.195092 2.599160 4.755766 5.453674 42 H 5.866412 3.475897 6.139652 4.881691 2.131595 43 H 2.446068 6.819534 11.113692 6.185830 6.699413 44 H 8.005402 6.397222 7.120131 4.610692 3.131567 45 H 4.432922 8.676892 12.666699 7.031719 7.907835 46 H 4.909954 7.485479 10.183914 4.052488 6.152366 47 H 6.775322 10.844861 14.532413 8.508151 9.612574 48 H 7.118625 9.940187 12.447168 6.290922 8.248210 6 7 8 9 10 6 N 0.000000 7 N 5.089734 0.000000 8 N 6.962268 2.254271 0.000000 9 N 7.613653 10.719980 12.706931 0.000000 10 C 3.236100 2.974498 4.501572 10.399895 0.000000 11 C 2.497268 4.452079 5.944640 10.054080 1.562109 12 C 3.588657 2.428991 3.609082 10.455233 1.547260 13 C 4.676343 3.424753 4.416838 11.842260 1.535094 14 C 3.025967 5.383628 7.030085 10.099379 2.553950 15 C 1.299056 4.887192 6.495507 8.873631 2.558866 16 C 5.525412 4.317838 4.703356 12.940491 2.577667 17 C 5.504849 3.703325 4.731753 12.237660 2.548779 18 C 1.377625 5.989764 7.754673 6.865810 4.444784 19 C 6.855851 5.240325 5.256031 14.237133 3.867889 20 C 6.839911 4.732896 5.278802 13.590697 3.844865 21 C 6.058764 2.198944 1.324499 12.298681 3.606751 22 C 2.315191 6.470898 7.940561 7.774518 4.816378 23 C 7.399908 5.388166 5.502564 14.509867 4.332982 24 C 2.454882 6.711255 8.606181 5.395748 5.557881 25 C 6.398693 1.323689 1.353553 11.755187 4.127486 26 C 3.746159 7.843400 9.620056 4.833160 6.829817 27 C 2.830903 6.581582 8.659635 4.833696 5.643330 28 C 4.880747 8.714210 10.557435 3.511202 7.934426 29 C 4.216561 7.592958 9.686473 3.511404 6.934773 30 C 5.074059 8.606612 10.592671 2.591969 7.985317 31 C 6.468609 9.742837 11.734264 1.163411 9.304301 32 H 3.329296 4.966596 6.102449 10.940510 2.143366 33 H 2.969557 2.734582 4.159820 9.482962 2.160987 34 H 4.073773 3.303558 3.919816 11.139257 2.194416 35 H 2.799448 5.293509 7.178722 9.319657 2.834082 36 H 4.064431 5.510549 6.986979 11.066651 2.768377 37 H 3.256835 6.387287 7.988643 10.134072 3.502403 38 H 3.793469 1.917582 4.052118 9.746411 1.934177 39 H 5.279787 3.545465 4.959691 11.539022 2.710647 40 H 7.586645 6.078346 5.814874 15.074808 4.730523 41 H 7.581828 5.306069 5.861921 14.000961 4.714302 42 H 6.412329 3.228129 2.153225 12.904602 4.016954 43 H 3.359316 7.332672 8.684144 7.746328 5.836296 44 H 7.099935 2.103223 2.150471 11.915265 4.961059 45 H 4.111232 8.212687 9.824587 5.633536 7.107067 46 H 2.449643 5.895436 8.055288 5.652302 4.883981 47 H 5.847287 9.635916 11.396635 3.494429 8.904214 48 H 4.844799 7.772293 9.929563 3.495001 7.274240 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.527006 2.530086 0.000000 14 C 1.531157 3.906224 3.070556 0.000000 15 C 1.505916 2.910920 3.876381 2.488147 0.000000 16 C 3.157683 3.105508 1.395984 3.814844 4.491102 17 C 3.574817 3.638275 1.397084 3.634971 4.922863 18 C 3.676253 4.457480 5.915102 4.280833 2.221027 19 C 4.438874 4.407601 2.451923 4.834532 5.829648 20 C 4.749213 4.804650 2.442783 4.687747 6.175915 21 C 4.910041 2.533988 3.634470 6.129088 5.439305 22 C 3.914220 4.586014 6.197350 4.757935 2.438770 23 C 5.074128 5.089102 2.797996 5.178468 6.532460 24 C 4.942931 5.584240 7.054897 5.333712 3.585188 25 C 5.644457 3.479007 4.239415 6.575180 6.147391 26 C 6.174395 6.688648 8.337766 6.626523 4.732203 27 C 5.224115 5.879698 7.088003 5.358433 4.123975 28 C 7.366480 7.826631 9.445931 7.698507 5.979959 29 C 6.587026 7.144921 8.358252 6.633251 5.509670 30 C 7.549173 8.031714 9.460625 7.706576 6.310350 31 C 8.923592 9.356267 10.761232 9.011737 7.720724 32 H 1.094140 2.814857 2.634796 2.149553 2.107356 33 H 2.795893 1.092971 3.466942 4.150198 2.577930 34 H 2.768169 1.089816 2.828858 4.236817 3.133904 35 H 2.167550 4.191152 3.542752 1.090972 2.748347 36 H 2.172171 4.239805 2.696167 1.092973 3.443070 37 H 2.164153 4.703089 4.011678 1.093112 2.718951 38 H 3.222967 2.410525 2.732879 3.787448 3.751574 39 H 3.767037 3.870682 2.131130 3.654319 4.951824 40 H 5.147834 5.092878 3.427757 5.607742 6.468709 41 H 5.633866 5.711216 3.427796 5.397231 7.034109 42 H 5.103306 2.873507 3.943821 6.408267 5.626379 43 H 4.947949 5.465540 7.199445 5.796872 3.498536 44 H 6.490810 4.462058 5.036968 7.289590 6.982591 45 H 6.362581 6.833756 8.594249 6.948766 4.863918 46 H 4.571320 5.317717 6.258391 4.576980 3.717017 47 H 8.305934 8.710423 10.422291 8.681960 6.876317 48 H 7.049433 7.600116 8.617923 6.949470 6.139876 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648145 6.826299 0.000000 19 C 1.385344 2.783685 8.007242 0.000000 20 C 2.759401 1.391805 8.161027 2.425656 0.000000 21 C 3.782373 4.309055 6.828248 4.544226 4.997726 22 C 6.662788 7.301178 1.373794 8.015698 8.567359 23 C 2.368734 2.386258 8.655553 1.387120 1.386285 24 C 7.925609 7.810045 1.470282 9.276366 9.178202 25 C 4.912535 4.341981 7.251119 5.585459 5.076446 26 C 9.127003 9.158054 2.511220 10.493988 10.524782 27 C 8.142622 7.608382 2.482821 9.441205 8.976432 28 C 10.326764 10.156556 3.780606 11.685638 11.535631 29 C 9.464147 8.777823 3.762843 10.745938 10.135699 30 C 10.483953 9.991979 4.273869 11.806119 11.364937 31 C 11.830716 11.211203 5.702408 13.138351 12.574306 32 H 2.737849 3.859100 4.307597 3.969864 4.826634 33 H 4.140043 4.492535 3.632619 5.471896 5.749120 34 H 2.893290 4.121993 4.799214 4.169379 5.116498 35 H 4.550618 3.846186 4.098478 5.568732 4.994170 36 H 3.347463 3.009942 5.347790 4.129466 3.849081 37 H 4.527770 4.636979 4.296865 5.489780 5.580047 38 H 4.022889 2.899624 4.939126 5.077609 4.220349 39 H 3.352806 1.084095 6.620291 3.867722 2.148174 40 H 2.152978 3.867071 8.657547 1.083442 3.411898 41 H 3.843479 2.165798 8.929879 3.401673 1.084156 42 H 3.715688 4.803237 7.103177 4.406099 5.371599 43 H 7.581585 8.340994 2.220599 8.923549 9.593710 44 H 5.798801 4.892130 7.953608 6.368396 5.533192 45 H 9.239641 9.540187 2.745861 10.611039 10.882800 46 H 7.393613 6.663077 2.671013 8.644841 8.016412 47 H 11.250686 11.179939 4.655730 12.619319 12.558688 48 H 9.812762 8.870101 4.630147 11.038623 10.193093 21 22 23 24 25 21 C 0.000000 22 C 6.876668 0.000000 23 C 5.078196 8.854899 0.000000 24 C 7.824539 2.538565 9.812291 0.000000 25 C 2.091044 7.662764 5.632872 7.947919 0.000000 26 C 8.829393 3.025452 11.106028 1.403794 9.023764 27 C 8.036711 3.778159 9.784855 1.403226 7.812044 28 C 9.876176 4.409446 12.213779 2.425970 9.857500 29 C 9.171495 4.960037 11.020366 2.426864 8.756539 30 C 10.036580 5.219098 12.180691 2.803779 9.740165 31 C 11.265765 6.624004 13.452516 4.232337 10.820395 32 H 4.950263 4.211219 4.844602 5.688425 6.038154 33 H 3.198081 3.824780 6.131998 4.665035 3.871317 34 H 2.646751 4.615215 5.107987 6.066442 4.137748 35 H 6.410846 4.871556 5.727260 4.901608 6.527967 36 H 6.153639 5.781587 4.315884 6.398576 6.582418 37 H 7.009741 4.634206 5.932772 5.355362 7.593266 38 H 3.677089 5.671061 5.124260 5.635875 3.138827 39 H 4.687627 7.285951 3.372894 7.435119 4.276397 40 H 5.058654 8.515402 2.162745 9.990309 6.336678 41 H 5.779256 9.440004 2.145544 9.850808 5.539176 42 H 1.081145 6.945191 5.176079 8.214157 3.150664 43 H 7.614929 1.080595 9.826306 2.948790 8.471292 44 H 3.136799 8.480360 6.223311 8.509434 1.081494 45 H 8.945915 2.727646 11.342292 2.165853 9.366243 46 H 7.472563 4.044673 8.889703 2.147374 7.147768 47 H 10.705037 5.068025 13.198563 3.408811 10.745051 48 H 9.527800 5.902218 11.180839 3.410001 8.893451 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789009 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810520 6.141348 8.078519 7.520933 8.394569 33 H 5.708475 5.023615 6.822070 6.258201 7.064778 34 H 7.066135 6.560629 8.293978 7.866490 8.653576 35 H 6.255845 4.669039 7.193441 5.858984 7.028350 36 H 7.707168 6.350334 8.764362 7.592880 8.719472 37 H 6.542099 5.514675 7.633467 6.769643 7.737492 38 H 6.934676 5.331732 7.797833 6.407115 7.572384 39 H 8.812598 7.055095 9.703374 8.132215 9.405383 40 H 11.149429 10.262789 12.389798 11.594965 12.599684 41 H 11.223686 9.517489 12.161556 10.599201 11.882317 42 H 9.151804 8.583814 10.278338 9.774286 10.567490 43 H 2.916972 4.325221 4.254002 5.325393 5.300533 44 H 9.582650 8.225924 10.304292 9.050040 10.063641 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384719 3.251653 0.000000 34 H 10.016891 2.606223 1.778850 0.000000 35 H 8.269254 3.059450 4.266812 4.749615 0.000000 36 H 9.998157 2.496747 4.716829 4.526860 1.776020 37 H 9.045032 2.473780 4.854936 4.877593 1.774120 38 H 8.742449 4.034330 2.601250 3.460971 3.493044 39 H 10.555973 4.319692 4.530224 4.581099 3.546430 40 H 13.958592 4.494191 6.149632 4.650787 6.437673 41 H 13.028840 5.806649 6.602044 6.115931 5.556301 42 H 11.842471 4.914959 3.580112 2.546625 6.846563 43 H 6.634821 5.143026 4.667089 5.398042 5.927118 44 H 11.047382 6.969087 4.766397 5.189974 7.122483 45 H 4.580813 6.844860 5.865956 7.050738 6.737437 46 H 4.596482 5.573982 4.587984 6.089627 3.781845 47 H 2.676233 8.956399 7.684987 9.113139 8.222525 48 H 2.676185 8.049028 6.780186 8.413666 6.059132 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990464 4.822309 0.000000 39 H 3.172053 4.712603 2.411792 0.000000 40 H 4.930499 6.132252 6.056358 4.951074 0.000000 41 H 4.521864 6.288921 4.768183 2.498500 4.300607 42 H 6.420149 7.187048 4.508410 5.357736 4.702293 43 H 6.815453 5.592484 6.667516 8.347246 9.355075 44 H 7.266480 8.338999 3.662840 4.660639 7.154875 45 H 8.032656 6.783772 7.431970 9.306742 11.177782 46 H 5.500013 4.867048 4.470220 6.054593 9.518128 47 H 9.758732 8.563431 8.810142 10.753486 13.285553 48 H 7.825700 7.159909 6.524596 8.119389 11.945056 41 42 43 44 45 41 H 0.000000 42 H 6.242894 0.000000 43 H 10.485531 7.610387 0.000000 44 H 5.806695 4.167878 9.291158 0.000000 45 H 11.654273 9.146216 2.249358 10.006814 0.000000 46 H 8.509498 8.080018 4.798973 7.538503 4.298493 47 H 13.207017 11.060168 4.700290 11.197330 2.451452 48 H 10.551789 10.217094 6.348166 9.072371 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478873 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741413 0.0622870 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2536101427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000000 0.000004 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 962. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2734 1998. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 962. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 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 0.000000430 -0.000003191 -0.000002073 2 9 0.000000284 -0.000002316 -0.000000785 3 9 -0.000000168 0.000001437 -0.000000237 4 8 -0.000000210 0.000001543 0.000000619 5 7 0.000000123 -0.000001050 0.000002823 6 7 0.000000010 -0.000000262 -0.000001264 7 7 -0.000000230 0.000000453 0.000003866 8 7 -0.000000009 -0.000000998 0.000005167 9 7 -0.000000321 0.000002383 0.000000015 10 6 -0.000000017 0.000000129 0.000000088 11 6 0.000000180 -0.000000414 -0.000001660 12 6 0.000000106 -0.000001317 0.000001279 13 6 -0.000000052 0.000000409 0.000000012 14 6 -0.000000025 0.000001087 -0.000002862 15 6 0.000000247 -0.000000997 -0.000001742 16 6 0.000000181 -0.000000769 -0.000000369 17 6 -0.000000308 0.000002018 0.000000278 18 6 0.000000245 -0.000001233 -0.000001497 19 6 0.000000021 -0.000000483 -0.000000526 20 6 -0.000000246 0.000002367 0.000000264 21 6 0.000000046 -0.000001929 0.000003820 22 6 0.000000409 -0.000002755 -0.000001871 23 6 -0.000000124 0.000001098 -0.000000173 24 6 0.000000072 -0.000000460 -0.000001156 25 6 -0.000000215 0.000000152 0.000005097 26 6 0.000000190 -0.000001343 -0.000001298 27 6 -0.000000133 0.000001200 -0.000000681 28 6 0.000000060 -0.000000630 -0.000000937 29 6 -0.000000231 0.000001926 -0.000000445 30 6 -0.000000126 0.000001022 -0.000000544 31 6 -0.000000090 0.000001847 -0.000000325 32 1 0.000000227 -0.000001347 -0.000002115 33 1 0.000000136 -0.000001516 0.000001422 34 1 0.000000256 -0.000002517 0.000000892 35 1 -0.000000163 0.000002074 -0.000002434 36 1 -0.000000095 0.000001576 -0.000002923 37 1 0.000000062 0.000000714 -0.000004106 38 1 -0.000000246 0.000001516 0.000001820 39 1 -0.000000370 0.000002971 0.000000659 40 1 0.000000206 -0.000001450 -0.000000824 41 1 -0.000000444 0.000003580 0.000000546 42 1 0.000000180 -0.000003062 0.000003522 43 1 0.000000503 -0.000003793 -0.000002017 44 1 -0.000000367 0.000001183 0.000006112 45 1 0.000000366 -0.000002638 -0.000001583 46 1 -0.000000194 0.000001886 -0.000000668 47 1 0.000000209 -0.000001329 -0.000001065 48 1 -0.000000365 0.000003230 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006112 RMS 0.000001643 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 0.000000045 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 126 DE= 4.77D-11 DEPred=-2.02D-11 R=-2.37D+00 Trust test=-2.37D+00 RLast= 2.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00031 0.00208 0.00312 0.00349 0.00509 Eigenvalues --- 0.00569 0.01002 0.01223 0.01380 0.01493 Eigenvalues --- 0.01775 0.01820 0.01884 0.01961 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02166 0.02168 Eigenvalues --- 0.02184 0.02193 0.02198 0.02227 0.02237 Eigenvalues --- 0.02250 0.02261 0.02268 0.02296 0.02346 Eigenvalues --- 0.02454 0.02506 0.02980 0.03778 0.04506 Eigenvalues --- 0.04792 0.04939 0.05237 0.05575 0.05616 Eigenvalues --- 0.05669 0.05920 0.06083 0.06340 0.06780 Eigenvalues --- 0.06903 0.07997 0.08993 0.09316 0.12455 Eigenvalues --- 0.13795 0.14901 0.15268 0.15831 0.15944 Eigenvalues --- 0.15974 0.15999 0.16008 0.16010 0.16013 Eigenvalues --- 0.16063 0.16131 0.16288 0.16441 0.17328 Eigenvalues --- 0.17846 0.18654 0.20161 0.20855 0.21801 Eigenvalues --- 0.22416 0.22608 0.23078 0.23533 0.23962 Eigenvalues --- 0.24010 0.24287 0.24600 0.24839 0.24983 Eigenvalues --- 0.25115 0.25830 0.26111 0.26418 0.27360 Eigenvalues --- 0.27706 0.28939 0.29416 0.30999 0.31849 Eigenvalues --- 0.32354 0.33137 0.33419 0.34421 0.34480 Eigenvalues --- 0.34515 0.34665 0.34772 0.34838 0.35262 Eigenvalues --- 0.35397 0.35406 0.35454 0.35490 0.35535 Eigenvalues --- 0.35610 0.35691 0.35933 0.36053 0.36308 Eigenvalues --- 0.37788 0.40836 0.41634 0.42125 0.42273 Eigenvalues --- 0.42885 0.43250 0.44881 0.45066 0.45504 Eigenvalues --- 0.46348 0.46982 0.47300 0.47546 0.47620 Eigenvalues --- 0.47726 0.48609 0.49863 0.50796 0.51825 Eigenvalues --- 0.53084 0.54610 0.55701 0.56440 0.61076 Eigenvalues --- 0.62139 0.65280 1.25433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-6.09716429D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26066 0.73934 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 0.00000 -0.00000 0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 0.00000 -0.00000 2.73982 R9 2.53602 0.00000 0.00000 -0.00000 -0.00000 2.53602 R10 2.45486 -0.00000 -0.00000 0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 0.00000 0.00000 2.50141 R13 2.50294 0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R24 2.63803 0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04852 0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 -0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 -0.00000 0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 0.00000 0.00000 -0.00000 0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 -0.00000 0.00000 -0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 0.00000 1.79182 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 0.00000 -0.00000 0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 -0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 0.00000 1.94532 A26 1.90526 0.00000 -0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89932 -0.00000 -0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 0.00000 0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 0.00000 -0.00000 0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 0.00000 -0.00000 0.00000 0.00000 2.12927 A63 2.12542 -0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 -0.00000 0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 0.00000 -0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09830 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09963 0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14046 -0.00000 0.00001 0.00000 0.00001 3.14047 D5 -2.80481 0.00000 0.00000 -0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 -0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00001 0.00000 -0.00000 2.12778 D14 -2.06822 -0.00000 -0.00001 0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00001 0.00000 -0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 0.00000 -0.00000 0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 -0.00000 0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 0.00000 0.00000 0.00547 D23 -3.13710 -0.00000 -0.00001 0.00000 -0.00001 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00001 0.00000 -0.00001 -0.92453 D31 1.24661 -0.00000 -0.00001 0.00000 -0.00001 1.24660 D32 -2.98884 -0.00000 -0.00001 0.00000 -0.00001 -2.98884 D33 -2.99463 -0.00000 -0.00001 0.00000 -0.00001 -2.99463 D34 -0.82349 -0.00000 -0.00001 0.00000 -0.00001 -0.82350 D35 1.22425 -0.00000 -0.00001 0.00000 -0.00001 1.22424 D36 1.17168 -0.00000 -0.00001 0.00000 -0.00001 1.17167 D37 -2.94037 -0.00000 -0.00001 0.00000 -0.00001 -2.94038 D38 -0.89263 -0.00000 -0.00001 0.00000 -0.00001 -0.89264 D39 1.15747 -0.00000 0.00000 -0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 -0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 -0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09942 -0.00000 -0.00000 0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 0.00000 -0.00000 1.12354 D51 -2.01309 -0.00000 -0.00000 0.00000 -0.00000 -2.01309 D52 -0.98932 0.00000 -0.00000 0.00000 -0.00000 -0.98932 D53 2.15724 -0.00000 -0.00000 0.00000 -0.00000 2.15723 D54 1.12786 -0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 -0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06324 -0.00000 -0.00000 0.00000 -0.00000 -3.06324 D57 -1.07253 0.00000 -0.00000 0.00000 -0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 -0.00000 0.00000 -0.00000 -1.02573 D63 1.92722 -0.00000 -0.00003 0.00001 -0.00002 1.92720 D64 -1.24571 -0.00000 -0.00003 0.00001 -0.00002 -1.24573 D65 -2.17262 -0.00000 -0.00003 0.00001 -0.00002 -2.17265 D66 0.93763 -0.00000 -0.00003 0.00001 -0.00002 0.93761 D67 -0.11048 -0.00000 -0.00003 0.00001 -0.00002 -0.11050 D68 2.99977 -0.00000 -0.00003 0.00001 -0.00002 2.99975 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00495 0.00000 0.00000 -0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 0.00000 0.00000 3.14121 D74 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00787 0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13868 0.00000 -0.00001 -0.00000 -0.00001 3.13867 D87 -3.14055 0.00000 0.00001 -0.00000 0.00001 -3.14054 D88 -0.00185 0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12042 -0.00000 -0.00007 -0.00000 -0.00008 -3.12049 D90 0.02150 -0.00000 -0.00007 -0.00000 -0.00008 0.02142 D91 0.02007 -0.00000 -0.00008 -0.00000 -0.00008 0.01999 D92 -3.12120 -0.00000 -0.00008 -0.00000 -0.00009 -3.12129 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00001 0.00000 -0.00001 -3.14101 D102 0.00201 -0.00000 -0.00001 0.00000 -0.00001 0.00199 D103 0.00027 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13991 -0.00000 -0.00001 -0.00000 -0.00001 -3.13992 D105 3.14125 0.00000 0.00001 -0.00000 0.00001 3.14126 D106 0.00063 0.00000 0.00000 -0.00000 0.00000 0.00063 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13987 -0.00000 0.00001 0.00000 0.00001 3.13988 D112 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000421 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-6.493088D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713815 2.562425 2 9 0 -3.569245 -1.143942 1.731360 3 9 0 -7.010180 -1.112381 -1.438977 4 8 0 -0.873666 0.291247 -1.258029 5 7 0 -2.131447 2.040656 0.731672 6 7 0 1.550466 -1.017453 0.229476 7 7 0 -1.824177 2.743494 -0.380990 8 7 0 -3.485705 3.761334 0.752617 9 7 0 8.661916 0.927607 -1.670994 10 6 0 -1.561454 -0.209449 -0.138607 11 6 0 -0.886590 -1.561883 0.255937 12 6 0 -1.438687 0.801549 1.026221 13 6 0 -3.038261 -0.457419 -0.476341 14 6 0 -0.805199 -2.513060 -0.941175 15 6 0 0.478579 -1.382910 0.865908 16 6 0 -3.968997 -0.908052 0.461439 17 6 0 -3.519369 -0.241681 -1.770110 18 6 0 2.652341 -0.968169 1.054881 19 6 0 -5.304114 -1.135593 0.170125 20 6 0 -4.850937 -0.455920 -2.113837 21 6 0 -3.122932 2.659244 1.391435 22 6 0 2.404348 -1.315438 2.360719 23 6 0 -5.722305 -0.899856 -1.131277 24 6 0 3.949159 -0.565487 0.491109 25 6 0 -2.666617 3.762959 -0.324972 26 6 0 5.113458 -0.519727 1.274022 27 6 0 4.034969 -0.215370 -0.865024 28 6 0 6.325590 -0.137006 0.724153 29 6 0 5.242150 0.168968 -1.426812 30 6 0 6.397460 0.210562 -0.633501 31 6 0 7.645501 0.605751 -1.205337 32 1 0 -1.526750 -2.011922 1.020662 33 1 0 -0.380781 1.026745 1.183399 34 1 0 -1.859948 0.400838 1.947996 35 1 0 -0.152253 -2.099686 -1.711241 36 1 0 -1.796766 -2.677408 -1.370565 37 1 0 -0.403630 -3.479073 -0.624227 38 1 0 -1.072799 1.246438 -1.314468 39 1 0 -2.815694 0.097114 -2.521988 40 1 0 -5.988985 -1.483990 0.933943 41 1 0 -5.210759 -0.284946 -3.122148 42 1 0 -3.536259 2.282177 2.316560 43 1 0 3.087456 -1.360549 3.196790 44 1 0 -2.681009 4.529525 -1.087729 45 1 0 5.079883 -0.786023 2.325161 46 1 0 3.137053 -0.249075 -1.471436 47 1 0 7.218675 -0.105801 1.339017 48 1 0 5.296469 0.437691 -2.476465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753218 4.678896 0.000000 4 O 4.610615 4.273448 6.297596 0.000000 5 N 5.075422 3.634323 6.201242 2.932807 0.000000 6 N 2.562361 5.336956 8.722237 3.130780 4.812558 7 N 5.930104 4.755990 6.548414 2.772397 1.351449 8 N 7.155960 5.002665 6.401415 4.786121 2.189792 9 N 9.352613 12.863461 15.806011 9.565711 11.113432 10 C 3.861231 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369705 2.392980 3.841130 12 C 3.672127 2.970090 6.386068 2.407791 1.449849 13 C 5.017569 2.372172 4.139056 2.420126 2.919244 14 C 3.916345 4.081284 6.380556 2.822981 5.029282 15 C 1.749924 4.146202 7.840102 3.023653 4.307094 16 C 5.229515 1.352089 3.591953 3.738443 3.484895 17 C 6.259358 3.616193 3.612967 2.746995 3.659823 18 C 2.537978 6.260723 9.980202 4.400955 5.660575 19 C 6.536790 2.333944 2.345295 4.868713 4.524346 20 C 7.405310 4.111162 2.355570 4.136345 4.661056 21 C 5.958790 3.844342 6.111226 4.205505 1.342007 22 C 1.711966 6.009103 10.154421 5.140249 5.872870 23 C 7.497863 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641939 11.141429 5.201262 6.619941 25 C 7.072242 5.396380 6.623933 4.017220 2.090271 26 C 4.702262 8.717118 12.437613 6.550925 7.703139 27 C 4.977246 8.088729 11.096368 4.950335 6.757498 28 C 6.077374 9.996807 13.545230 7.479421 8.732912 29 C 6.294723 9.451902 12.319156 6.119366 7.907730 30 C 6.767011 10.332592 13.496807 7.298344 8.829224 31 C 8.191564 11.724170 14.757899 8.525134 10.069741 32 H 2.767123 2.330294 6.076760 3.305078 4.107622 33 H 3.270285 3.895953 7.443229 2.597011 2.072897 34 H 3.416091 2.314082 6.347150 3.356093 2.059650 35 H 4.385219 4.943762 6.933979 2.538187 5.198794 36 H 4.784486 3.887819 5.443682 3.110899 5.176054 37 H 3.821720 4.585057 7.064811 3.852006 5.940642 38 H 5.207877 4.606868 6.389995 0.977358 2.436844 39 H 6.469668 4.494333 4.497723 2.325242 3.851215 40 H 6.938359 2.570340 2.609920 5.841463 5.229210 41 H 8.360997 5.195092 2.599159 4.755766 5.453670 42 H 5.866387 3.475894 6.139642 4.881689 2.131595 43 H 2.446067 6.819536 11.113694 6.185817 6.699399 44 H 8.005374 6.397222 7.120126 4.610693 3.131567 45 H 4.432918 8.676873 12.666683 7.031679 7.907755 46 H 4.909958 7.485528 10.183943 4.052575 6.152532 47 H 6.775320 10.844856 14.532404 8.508131 9.612540 48 H 7.118627 9.940234 12.447197 6.290994 8.248368 6 7 8 9 10 6 N 0.000000 7 N 5.089755 0.000000 8 N 6.962292 2.254271 0.000000 9 N 7.613656 10.720061 12.707029 0.000000 10 C 3.236110 2.974499 4.501571 10.399923 0.000000 11 C 2.497268 4.452080 5.944639 10.054083 1.562109 12 C 3.588678 2.428991 3.609082 10.455288 1.547260 13 C 4.676349 3.424753 4.416834 11.842282 1.535094 14 C 3.025959 5.383631 7.030083 10.099361 2.553951 15 C 1.299056 4.887192 6.495508 8.873632 2.558866 16 C 5.525419 4.317838 4.703352 12.940513 2.577666 17 C 5.504852 3.703322 4.731746 12.237678 2.548779 18 C 1.377625 5.989773 7.754687 6.865810 4.444787 19 C 6.855855 5.240325 5.256026 14.237152 3.867889 20 C 6.839912 4.732894 5.278793 13.590712 3.844864 21 C 6.058787 2.198944 1.324499 12.298768 3.606749 22 C 2.315191 6.470883 7.940550 7.774517 4.816371 23 C 7.399910 5.388165 5.502556 14.509883 4.332982 24 C 2.454883 6.711283 8.606217 5.395748 5.557892 25 C 6.398714 1.323689 1.353553 11.755282 4.127486 26 C 3.746160 7.843371 9.620029 4.833161 6.829806 27 C 2.830904 6.581699 8.659762 4.833696 5.643374 28 C 4.880748 8.714203 10.557432 3.511202 7.934423 29 C 4.216563 7.593083 9.686612 3.511404 6.934817 30 C 5.074061 8.606674 10.592746 2.591969 7.985339 31 C 6.468611 9.742911 11.734353 1.163411 9.304327 32 H 3.329295 4.966596 6.102446 10.940509 2.143366 33 H 2.969584 2.734581 4.159820 9.483024 2.160987 34 H 4.073793 3.303558 3.919815 11.139308 2.194416 35 H 2.799440 5.293513 7.178722 9.319640 2.834082 36 H 4.064424 5.510552 6.986975 11.066635 2.768378 37 H 3.256820 6.387289 7.988641 10.134036 3.502403 38 H 3.793479 1.917583 4.052118 9.746457 1.934177 39 H 5.279789 3.545462 4.959684 11.539039 2.710647 40 H 7.586650 6.078346 5.814870 15.074826 4.730523 41 H 7.581828 5.306065 5.861911 14.000973 4.714302 42 H 6.412352 3.228129 2.153225 12.904686 4.016952 43 H 3.359316 7.332654 8.684130 7.746326 5.836289 44 H 7.099956 2.103223 2.150471 11.915366 4.961059 45 H 4.111233 8.212599 9.824492 5.633537 7.107035 46 H 2.449645 5.895621 8.055478 5.652301 4.884053 47 H 5.847288 9.635875 11.396594 3.494429 8.904200 48 H 4.844801 7.772474 9.929761 3.495001 7.274303 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906224 3.070554 0.000000 15 C 1.505916 2.910923 3.876381 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814839 4.491104 17 C 3.574818 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457492 5.915104 4.280831 2.221027 19 C 4.438874 4.407601 2.451923 4.834526 5.829650 20 C 4.749214 4.804648 2.442783 4.687745 6.175916 21 C 4.910040 2.533988 3.634466 6.129085 5.439308 22 C 3.914220 4.586005 6.197347 4.757941 2.438770 23 C 5.074128 5.089101 2.797995 5.178464 6.532461 24 C 4.942932 5.584265 7.054905 5.333704 3.585188 25 C 5.644457 3.479007 4.239413 6.575181 6.147391 26 C 6.174396 6.688631 8.337757 6.626536 4.732203 27 C 5.224117 5.879783 7.088036 5.358396 4.123977 28 C 7.366481 7.826630 9.445929 7.698514 5.979959 29 C 6.587028 7.145006 8.358287 6.633216 5.509672 30 C 7.549175 8.031759 9.460642 7.706561 6.310351 31 C 8.923595 9.356317 10.761253 9.011721 7.720725 32 H 1.094140 2.814854 2.634799 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150201 2.577933 34 H 2.768170 1.089816 2.828858 4.236816 3.133908 35 H 2.167550 4.191154 3.542748 1.090972 2.748347 36 H 2.172171 4.239805 2.696164 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718951 38 H 3.222967 2.410525 2.732879 3.787451 3.751571 39 H 3.767039 3.870681 2.131130 3.654322 4.951822 40 H 5.147834 5.092878 3.427757 5.607735 6.468712 41 H 5.633868 5.711214 3.427796 5.397231 7.034109 42 H 5.103304 2.873507 3.943816 6.408263 5.626383 43 H 4.947948 5.465529 7.199441 5.796879 3.498536 44 H 6.490811 4.462058 5.036967 7.289592 6.982591 45 H 6.362581 6.833695 8.594222 6.948799 4.863917 46 H 4.571322 5.317848 6.258445 4.576916 3.717020 47 H 8.305935 8.710399 10.422279 8.681978 6.876317 48 H 7.049435 7.600233 8.617973 6.949418 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648150 6.826299 0.000000 19 C 1.385344 2.783685 8.007246 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782369 4.309048 6.828262 4.544220 4.997718 22 C 6.662789 7.301173 1.373794 8.015699 8.567356 23 C 2.368734 2.386258 8.655555 1.387120 1.386285 24 C 7.925618 7.810049 1.470282 9.276374 9.178205 25 C 4.912533 4.341976 7.251129 5.585457 5.076439 26 C 9.126997 9.158043 2.511219 10.493984 10.524772 27 C 8.142652 7.608410 2.482822 9.441230 8.976454 28 C 10.326764 10.156551 3.780605 11.685639 11.535626 29 C 9.464179 8.777853 3.762843 10.745965 10.135723 30 C 10.483970 9.991992 4.273869 11.806133 11.364948 31 C 11.830736 11.211220 5.702409 13.138368 12.574319 32 H 2.737852 3.859105 4.307596 3.969867 4.826640 33 H 4.140044 4.492533 3.632633 5.471896 5.749118 34 H 2.893291 4.121993 4.799227 4.169380 5.116497 35 H 4.550611 3.846182 4.098477 5.568723 4.994164 36 H 3.347453 3.009944 5.347788 4.129456 3.849081 37 H 4.527766 4.636980 4.296860 5.489776 5.580048 38 H 4.022889 2.899623 4.939126 5.077610 4.220349 39 H 3.352806 1.084095 6.620289 3.867722 2.148174 40 H 2.152978 3.867071 8.657552 1.083442 3.411898 41 H 3.843479 2.165798 8.929877 3.401673 1.084156 42 H 3.715683 4.803230 7.103193 4.406092 5.371590 43 H 7.581585 8.340989 2.220599 8.923551 9.593706 44 H 5.798800 4.892126 7.953618 6.368394 5.533186 45 H 9.239620 9.540162 2.745860 10.611021 10.882778 46 H 7.393660 6.663124 2.671015 8.644879 8.016449 47 H 11.250678 11.179925 4.655730 12.619312 12.558675 48 H 9.812806 8.870146 4.630147 11.038660 10.193130 21 22 23 24 25 21 C 0.000000 22 C 6.876659 0.000000 23 C 5.078189 8.854898 0.000000 24 C 7.824573 2.538565 9.812295 0.000000 25 C 2.091044 7.662750 5.632867 7.947951 0.000000 26 C 8.829370 3.025450 11.106021 1.403794 9.023733 27 C 8.036826 3.778160 9.784876 1.403225 7.812171 28 C 9.876176 4.409444 12.213776 2.425971 9.857494 29 C 9.171619 4.960038 11.020389 2.426864 8.756678 30 C 10.036647 5.219097 12.180702 2.803779 9.740237 31 C 11.265843 6.624003 13.452530 4.232337 10.820480 32 H 4.950259 4.211220 4.844607 5.688424 6.038152 33 H 3.198082 3.824768 6.131997 4.665066 3.871317 34 H 2.646750 4.615210 5.107987 6.066467 4.137748 35 H 6.410846 4.871562 5.727252 4.901601 6.527968 36 H 6.153634 5.781592 4.315878 6.398570 6.582419 37 H 7.009739 4.634217 5.932770 5.355346 7.593267 38 H 3.677089 5.671046 5.124260 5.635889 3.138828 39 H 4.687621 7.285944 3.372894 7.435121 4.276392 40 H 5.058650 8.515406 2.162745 9.990318 6.336676 41 H 5.779248 9.440000 2.145544 9.850809 5.539168 42 H 1.081145 6.945185 5.176071 8.214192 3.150664 43 H 7.614917 1.080595 9.826306 2.948790 8.471275 44 H 3.136799 8.480345 6.223307 8.509466 1.081494 45 H 8.945830 2.727642 11.342274 2.165853 9.366147 46 H 7.472735 4.044676 8.889738 2.147374 7.147964 47 H 10.705002 5.068022 13.198554 3.408811 10.745006 48 H 9.527973 5.902218 11.180873 3.410001 8.893654 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141346 8.078519 7.520931 8.394569 33 H 5.708454 5.023717 6.822070 6.258301 7.064830 34 H 7.066122 6.560705 8.293980 7.866567 8.653619 35 H 6.255860 4.669000 7.193450 5.858948 7.028337 36 H 7.707180 6.350302 8.764369 7.592849 8.719460 37 H 6.542121 5.514609 7.633476 6.769577 7.737462 38 H 6.934652 5.331808 7.797824 6.407194 7.572419 39 H 8.812584 7.055123 9.703367 8.132245 9.405395 40 H 11.149426 10.262813 12.389800 11.594991 12.599699 41 H 11.223676 9.517508 12.161549 10.599222 11.882325 42 H 9.151785 8.583922 10.278341 9.774403 10.567556 43 H 2.916968 4.325222 4.253998 5.325393 5.300532 44 H 9.582616 8.226056 10.304284 9.050187 10.063716 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384778 3.251650 0.000000 34 H 10.016939 2.606220 1.778850 0.000000 35 H 8.269239 3.059450 4.266818 4.749617 0.000000 36 H 9.998143 2.496747 4.716831 4.526857 1.776020 37 H 9.044999 2.473780 4.854939 4.877592 1.774120 38 H 8.742491 4.034330 2.601248 3.460971 3.493047 39 H 10.555988 4.319697 4.530222 4.581098 3.546428 40 H 13.958609 4.494194 6.149632 4.650788 6.437664 41 H 13.028851 5.806656 6.602042 6.115930 5.556296 42 H 11.842548 4.914954 3.580113 2.546624 6.846561 43 H 6.634819 5.143026 4.667074 5.398035 5.927125 44 H 11.047473 6.969086 4.766397 5.189974 7.122486 45 H 4.580813 6.844862 5.865884 7.050684 6.737470 46 H 4.596482 5.573979 4.588139 6.089739 3.781772 47 H 2.676233 8.956400 7.684960 9.113119 8.222545 48 H 2.676185 8.049026 6.780321 8.413770 6.059078 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990469 4.822310 0.000000 39 H 3.172060 4.712607 2.411791 0.000000 40 H 4.930487 6.132246 6.056358 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300607 42 H 6.420141 7.187044 4.508410 5.357729 4.702287 43 H 6.815458 5.592495 6.667499 8.347238 9.355079 44 H 7.266482 8.339001 3.662842 4.660633 7.154874 45 H 8.032685 6.783828 7.431910 9.306713 11.177767 46 H 5.499959 4.866938 4.470352 6.054643 9.518163 47 H 9.758749 8.563459 8.810112 10.753469 13.285548 48 H 7.825653 7.159815 6.524713 8.119437 11.945092 41 42 43 44 45 41 H 0.000000 42 H 6.242885 0.000000 43 H 10.485527 7.610379 0.000000 44 H 5.806687 4.167878 9.291139 0.000000 45 H 11.654251 9.146138 2.249351 10.006713 0.000000 46 H 8.509531 8.080177 4.798975 7.538707 4.298494 47 H 13.207003 11.060138 4.700285 11.197280 2.451451 48 H 10.551823 10.217256 6.348167 9.072588 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741422 0.0622866 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2527342021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3497. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3497. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2916 1152. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000421 -0.000003143 -0.000002062 2 9 0.000000300 -0.000002310 -0.000000784 3 9 -0.000000159 0.000001433 -0.000000234 4 8 -0.000000202 0.000001512 0.000000622 5 7 0.000000070 -0.000001029 0.000002877 6 7 0.000000039 -0.000000232 -0.000001304 7 7 -0.000000202 0.000000386 0.000003762 8 7 -0.000000042 -0.000001075 0.000005195 9 7 -0.000000274 0.000002419 -0.000000009 10 6 -0.000000010 0.000000096 0.000000050 11 6 0.000000150 -0.000000415 -0.000001660 12 6 0.000000116 -0.000001346 0.000001298 13 6 -0.000000036 0.000000419 0.000000036 14 6 -0.000000034 0.000001092 -0.000002838 15 6 0.000000225 -0.000001049 -0.000001708 16 6 0.000000143 -0.000000772 -0.000000399 17 6 -0.000000280 0.000002004 0.000000292 18 6 0.000000213 -0.000001199 -0.000001506 19 6 0.000000049 -0.000000473 -0.000000514 20 6 -0.000000261 0.000002363 0.000000261 21 6 0.000000052 -0.000001853 0.000003838 22 6 0.000000397 -0.000002813 -0.000001859 23 6 -0.000000135 0.000001105 -0.000000168 24 6 0.000000083 -0.000000453 -0.000001169 25 6 -0.000000217 0.000000230 0.000005158 26 6 0.000000214 -0.000001362 -0.000001269 27 6 -0.000000106 0.000001211 -0.000000708 28 6 0.000000126 -0.000000633 -0.000001020 29 6 -0.000000194 0.000001968 -0.000000421 30 6 -0.000000091 0.000001034 -0.000000560 31 6 -0.000000259 0.000001777 -0.000000228 32 1 0.000000222 -0.000001339 -0.000002135 33 1 0.000000130 -0.000001501 0.000001428 34 1 0.000000252 -0.000002514 0.000000902 35 1 -0.000000155 0.000002074 -0.000002446 36 1 -0.000000089 0.000001576 -0.000002920 37 1 0.000000062 0.000000724 -0.000004104 38 1 -0.000000250 0.000001529 0.000001809 39 1 -0.000000380 0.000002953 0.000000650 40 1 0.000000201 -0.000001441 -0.000000832 41 1 -0.000000439 0.000003578 0.000000539 42 1 0.000000215 -0.000003050 0.000003470 43 1 0.000000521 -0.000003812 -0.000002009 44 1 -0.000000359 0.000001176 0.000006095 45 1 0.000000363 -0.000002659 -0.000001594 46 1 -0.000000208 0.000001917 -0.000000651 47 1 0.000000197 -0.000001348 -0.000001068 48 1 -0.000000379 0.000003244 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006095 RMS 0.000001643 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 0.000000014 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 127 DE= -7.82D-11 DEPred=-6.49D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00045 0.00207 0.00310 0.00349 0.00506 Eigenvalues --- 0.00570 0.01001 0.01219 0.01380 0.01493 Eigenvalues --- 0.01771 0.01815 0.01874 0.01961 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02198 0.02227 0.02237 Eigenvalues --- 0.02250 0.02261 0.02268 0.02296 0.02346 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04238 Eigenvalues --- 0.04769 0.04924 0.05215 0.05564 0.05607 Eigenvalues --- 0.05669 0.05920 0.06081 0.06320 0.06771 Eigenvalues --- 0.06889 0.07996 0.08993 0.09315 0.12449 Eigenvalues --- 0.13796 0.14874 0.15248 0.15831 0.15939 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16129 0.16283 0.16440 0.17328 Eigenvalues --- 0.17832 0.18642 0.20126 0.20851 0.21801 Eigenvalues --- 0.22416 0.22608 0.23062 0.23517 0.23962 Eigenvalues --- 0.24010 0.24286 0.24600 0.24833 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26414 0.27360 Eigenvalues --- 0.27697 0.28939 0.29416 0.30980 0.31841 Eigenvalues --- 0.32343 0.33134 0.33417 0.34421 0.34479 Eigenvalues --- 0.34514 0.34663 0.34758 0.34838 0.35258 Eigenvalues --- 0.35394 0.35405 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35678 0.35930 0.36051 0.36300 Eigenvalues --- 0.37788 0.40812 0.41634 0.42051 0.42250 Eigenvalues --- 0.42883 0.43205 0.44881 0.45062 0.45497 Eigenvalues --- 0.46348 0.46982 0.47296 0.47546 0.47619 Eigenvalues --- 0.47726 0.48597 0.49849 0.50797 0.51806 Eigenvalues --- 0.53078 0.54614 0.55706 0.56439 0.61077 Eigenvalues --- 0.62111 0.65228 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-3.62599918D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.06453 -0.06453 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 -0.00000 0.00000 -0.00000 2.73982 R9 2.53602 0.00000 -0.00000 0.00000 0.00000 2.53602 R10 2.45486 -0.00000 -0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 -0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 0.00000 -0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 0.00000 -0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 0.00000 0.00000 0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 -0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 -0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 -0.00000 0.00000 0.00000 1.90526 A27 2.14809 -0.00000 -0.00000 0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 -0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 -0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 0.00000 -0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 -0.00000 0.00000 -0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 -0.00000 0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 -0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 -0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 -0.00000 -0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 0.00000 0.00000 0.03299 D20 -0.00835 0.00000 -0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 -0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 -0.00000 -0.00000 -0.00000 1.24660 D32 -2.98884 -0.00000 -0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99463 -0.00000 -0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 -0.00000 -0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00000 -0.00000 -0.00000 1.22424 D36 1.17167 -0.00000 -0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 -0.00000 -0.00000 -0.00000 -2.94038 D38 -0.89264 -0.00000 -0.00000 -0.00000 -0.00000 -0.89264 D39 1.15748 -0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 -0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 -0.00000 -0.00000 -0.00000 -0.98932 D53 2.15723 -0.00000 -0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 -0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 -0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 -0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 -0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.92720 -0.00000 -0.00000 -0.00001 -0.00001 1.92719 D64 -1.24573 -0.00000 -0.00000 -0.00001 -0.00001 -1.24574 D65 -2.17265 -0.00000 -0.00000 -0.00001 -0.00001 -2.17266 D66 0.93761 -0.00000 -0.00000 -0.00001 -0.00001 0.93760 D67 -0.11050 -0.00000 -0.00000 -0.00001 -0.00001 -0.11051 D68 2.99975 -0.00000 -0.00000 -0.00001 -0.00001 2.99974 D69 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 0.00000 -0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 -0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00185 D89 -3.12049 0.00000 -0.00000 0.00000 -0.00000 -3.12049 D90 0.02142 -0.00000 -0.00001 0.00000 -0.00000 0.02142 D91 0.01999 -0.00000 -0.00001 0.00000 -0.00000 0.01999 D92 -3.12129 -0.00000 -0.00001 0.00000 -0.00000 -3.12129 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D102 0.00199 -0.00000 -0.00000 0.00000 -0.00000 0.00199 D103 0.00026 -0.00000 -0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 -0.00000 0.00000 0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D107 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 -0.00000 0.00000 3.13988 D112 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 -0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 -0.00000 0.00000 3.14103 D120 -0.00050 -0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 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 0.000015 0.000004 NO Predicted change in Energy=-1.540137D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713790 2.562430 2 9 0 -3.569248 -1.143951 1.731355 3 9 0 -7.010173 -1.112394 -1.438993 4 8 0 -0.873666 0.291261 -1.258020 5 7 0 -2.131462 2.040657 0.731682 6 7 0 1.550470 -1.017447 0.229476 7 7 0 -1.824191 2.743501 -0.380976 8 7 0 -3.485729 3.761328 0.752627 9 7 0 8.661928 0.927571 -1.671006 10 6 0 -1.561455 -0.209441 -0.138602 11 6 0 -0.886587 -1.561874 0.255940 12 6 0 -1.438697 0.801553 1.026230 13 6 0 -3.038261 -0.457417 -0.476342 14 6 0 -0.805194 -2.513050 -0.941174 15 6 0 0.478582 -1.382897 0.865910 16 6 0 -3.968997 -0.908058 0.461433 17 6 0 -3.519365 -0.241676 -1.770111 18 6 0 2.652344 -0.968159 1.054882 19 6 0 -5.304112 -1.135604 0.170114 20 6 0 -4.850931 -0.455920 -2.113844 21 6 0 -3.122954 2.659237 1.391443 22 6 0 2.404350 -1.315418 2.360722 23 6 0 -5.722299 -0.899864 -1.131288 24 6 0 3.949164 -0.565486 0.491107 25 6 0 -2.666636 3.762962 -0.324958 26 6 0 5.113463 -0.519723 1.274020 27 6 0 4.034977 -0.215383 -0.865029 28 6 0 6.325597 -0.137011 0.724148 29 6 0 5.242159 0.168946 -1.426820 30 6 0 6.397469 0.210543 -0.633508 31 6 0 7.645512 0.605723 -1.205347 32 1 0 -1.526745 -2.011916 1.020664 33 1 0 -0.380792 1.026754 1.183411 34 1 0 -1.859959 0.400837 1.948002 35 1 0 -0.152250 -2.099671 -1.711240 36 1 0 -1.796760 -2.677401 -1.370562 37 1 0 -0.403620 -3.479061 -0.624227 38 1 0 -1.072802 1.246452 -1.314457 39 1 0 -2.815689 0.097126 -2.521986 40 1 0 -5.988984 -1.484007 0.933929 41 1 0 -5.210751 -0.284943 -3.122155 42 1 0 -3.536283 2.282165 2.316564 43 1 0 3.087458 -1.360523 3.196793 44 1 0 -2.681029 4.529530 -1.087712 45 1 0 5.079886 -0.786009 2.325161 46 1 0 3.137061 -0.249090 -1.471442 47 1 0 7.218681 -0.105804 1.339013 48 1 0 5.296480 0.437659 -2.476476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610607 4.273448 6.297596 0.000000 5 N 5.075412 3.634323 6.201241 2.932806 0.000000 6 N 2.562361 5.336961 8.722237 3.130782 4.812570 7 N 5.930093 4.755991 6.548415 2.772397 1.351449 8 N 7.155951 5.002664 6.401412 4.786120 2.189792 9 N 9.352613 12.863472 15.806012 9.565720 11.113466 10 C 3.861226 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672118 2.970090 6.386068 2.407791 1.449849 13 C 5.017567 2.372172 4.139056 2.420126 2.919243 14 C 3.916350 4.081279 6.380551 2.822984 5.029283 15 C 1.749924 4.146205 7.840102 3.023650 4.307095 16 C 5.229515 1.352089 3.591953 3.738443 3.484895 17 C 6.259357 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260729 9.980203 4.400954 5.660586 19 C 6.536791 2.333944 2.345295 4.868713 4.524346 20 C 7.405310 4.111162 2.355570 4.136345 4.661055 21 C 5.958782 3.844341 6.111223 4.205504 1.342007 22 C 1.711966 6.009107 10.154422 5.140243 5.872870 23 C 7.497864 3.590255 1.341071 4.994405 5.001144 24 C 3.979086 7.641947 11.141430 5.201264 6.619960 25 C 7.072231 5.396381 6.623933 4.017220 2.090271 26 C 4.702262 8.717126 12.437614 6.550926 7.703156 27 C 4.977247 8.088738 11.096369 4.950344 6.757527 28 C 6.077374 9.996817 13.545232 7.479425 8.732934 29 C 6.294724 9.451913 12.319156 6.119376 7.907763 30 C 6.767011 10.332603 13.496808 7.298351 8.829254 31 C 8.191564 11.724181 14.757900 8.525142 10.069773 32 H 2.767124 2.330292 6.076762 3.305078 4.107620 33 H 3.270273 3.895954 7.443229 2.597010 2.072897 34 H 3.416084 2.314082 6.347150 3.356093 2.059650 35 H 4.385224 4.943757 6.933970 2.538190 5.198795 36 H 4.784489 3.887811 5.443675 3.110904 5.176054 37 H 3.821728 4.585052 7.064807 3.852008 5.940642 38 H 5.207868 4.606868 6.389995 0.977358 2.436844 39 H 6.469665 4.494334 4.497723 2.325243 3.851213 40 H 6.938361 2.570340 2.609920 5.841463 5.229210 41 H 8.360996 5.195092 2.599159 4.755767 5.453669 42 H 5.866380 3.475892 6.139638 4.881688 2.131596 43 H 2.446067 6.819541 11.113696 6.185811 6.699397 44 H 8.005362 6.397223 7.120126 4.610693 3.131567 45 H 4.432918 8.676880 12.666685 7.031677 7.907765 46 H 4.909958 7.485537 10.183943 4.052587 6.152563 47 H 6.775320 10.844865 14.532406 8.508133 9.612560 48 H 7.118627 9.940244 12.447198 6.291007 8.248406 6 7 8 9 10 6 N 0.000000 7 N 5.089766 0.000000 8 N 6.962304 2.254271 0.000000 9 N 7.613656 10.720096 12.707075 0.000000 10 C 3.236114 2.974499 4.501570 10.399934 0.000000 11 C 2.497268 4.452080 5.944638 10.054083 1.562109 12 C 3.588690 2.428991 3.609082 10.455314 1.547260 13 C 4.676351 3.424753 4.416832 11.842289 1.535094 14 C 3.025954 5.383633 7.030082 10.099352 2.553951 15 C 1.299056 4.887193 6.495510 8.873633 2.558866 16 C 5.525421 4.317839 4.703351 12.940521 2.577666 17 C 5.504852 3.703322 4.731742 12.237682 2.548779 18 C 1.377625 5.989781 7.754699 6.865810 4.444790 19 C 6.855857 5.240326 5.256024 14.237158 3.867889 20 C 6.839912 4.732894 5.278789 13.590714 3.844864 21 C 6.058800 2.198944 1.324499 12.298809 3.606748 22 C 2.315191 6.470880 7.940551 7.774517 4.816370 23 C 7.399911 5.388166 5.502554 14.509886 4.332982 24 C 2.454883 6.711300 8.606239 5.395748 5.557897 25 C 6.398725 1.323689 1.353553 11.755324 4.127486 26 C 3.746161 7.843384 9.620050 4.833160 6.829810 27 C 2.830905 6.581728 8.659795 4.833696 5.643384 28 C 4.880748 8.714223 10.557461 3.511202 7.934430 29 C 4.216564 7.593116 9.686652 3.511404 6.934828 30 C 5.074061 8.606703 10.592783 2.591969 7.985349 31 C 6.468611 9.742944 11.734395 1.163411 9.304337 32 H 3.329294 4.966595 6.102443 10.940508 2.143366 33 H 2.969599 2.734580 4.159821 9.483054 2.160987 34 H 4.073805 3.303558 3.919815 11.139334 2.194416 35 H 2.799437 5.293516 7.178721 9.319632 2.834082 36 H 4.064421 5.510555 6.986973 11.066627 2.768379 37 H 3.256812 6.387290 7.988640 10.134017 3.502403 38 H 3.793484 1.917584 4.052118 9.746475 1.934177 39 H 5.279788 3.545461 4.959680 11.539042 2.710647 40 H 7.586652 6.078347 5.814869 15.074833 4.730523 41 H 7.581827 5.306065 5.861906 14.000973 4.714302 42 H 6.412365 3.228129 2.153225 12.904727 4.016950 43 H 3.359316 7.332649 8.684129 7.746326 5.836287 44 H 7.099966 2.103223 2.150471 11.915411 4.961059 45 H 4.111233 8.212606 9.824505 5.633536 7.107037 46 H 2.449646 5.895654 8.055513 5.652301 4.884065 47 H 5.847289 9.635893 11.396620 3.494429 8.904206 48 H 4.844801 7.772514 9.929808 3.495001 7.274316 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070551 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814833 4.491105 17 C 3.574819 3.638273 1.397084 3.634970 4.922862 18 C 3.676253 4.457501 5.915106 4.280828 2.221027 19 C 4.438874 4.407601 2.451923 4.834520 5.829651 20 C 4.749214 4.804648 2.442783 4.687742 6.175915 21 C 4.910039 2.533988 3.634464 6.129084 5.439310 22 C 3.914219 4.586005 6.197347 4.757942 2.438770 23 C 5.074128 5.089101 2.797996 5.178459 6.532461 24 C 4.942932 5.584281 7.054908 5.333699 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174396 6.688645 8.337760 6.626532 4.732203 27 C 5.224117 5.879806 7.088042 5.358388 4.123977 28 C 7.366481 7.826648 9.445934 7.698508 5.979959 29 C 6.587028 7.145032 8.358294 6.633206 5.509673 30 C 7.549175 8.031782 9.460648 7.706553 6.310351 31 C 8.923595 9.356342 10.761259 9.011712 7.720726 32 H 1.094141 2.814852 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150203 2.577935 34 H 2.768170 1.089816 2.828858 4.236815 3.133912 35 H 2.167550 4.191156 3.542743 1.090972 2.748348 36 H 2.172171 4.239805 2.696161 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732879 3.787454 3.751569 39 H 3.767040 3.870680 2.131130 3.654323 4.951821 40 H 5.147833 5.092879 3.427757 5.607728 6.468713 41 H 5.633868 5.711214 3.427796 5.397228 7.034108 42 H 5.103303 2.873507 3.943813 6.408259 5.626386 43 H 4.947948 5.465528 7.199441 5.796880 3.498536 44 H 6.490811 4.462057 5.036966 7.289593 6.982591 45 H 6.362581 6.833703 8.594224 6.948797 4.863917 46 H 4.571323 5.317873 6.258452 4.576906 3.717021 47 H 8.305935 8.710415 10.422284 8.681973 6.876317 48 H 7.049435 7.600261 8.617981 6.949407 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648154 6.826299 0.000000 19 C 1.385344 2.783685 8.007249 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782367 4.309045 6.828275 4.544218 4.997714 22 C 6.662791 7.301172 1.373794 8.015702 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925623 7.810050 1.470282 9.276378 9.178205 25 C 4.912533 4.341974 7.251139 5.585457 5.076438 26 C 9.127002 9.158044 2.511219 10.493988 10.524772 27 C 8.142659 7.608413 2.482822 9.441234 8.976455 28 C 10.326770 10.156553 3.780606 11.685644 11.535626 29 C 9.464186 8.777856 3.762843 10.745970 10.135725 30 C 10.483977 9.991995 4.273869 11.806139 11.364949 31 C 11.830744 11.211223 5.702409 13.138374 12.574320 32 H 2.737852 3.859108 4.307596 3.969869 4.826642 33 H 4.140044 4.492533 3.632645 5.471896 5.749118 34 H 2.893291 4.121992 4.799239 4.169380 5.116497 35 H 4.550605 3.846177 4.098475 5.568716 4.994157 36 H 3.347446 3.009944 5.347786 4.129447 3.849078 37 H 4.527762 4.636980 4.296854 5.489771 5.580046 38 H 4.022890 2.899623 4.939127 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867722 2.148173 40 H 2.152978 3.867071 8.657556 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715680 4.803226 7.103207 4.406088 5.371585 43 H 7.581587 8.340987 2.220599 8.923554 9.593706 44 H 5.798800 4.892125 7.953626 6.368394 5.533185 45 H 9.239624 9.540161 2.745860 10.611025 10.882777 46 H 7.393666 6.663127 2.671015 8.644884 8.016450 47 H 11.250684 11.179926 4.655730 12.619317 12.558676 48 H 9.812814 8.870151 4.630147 11.038666 10.193132 21 22 23 24 25 21 C 0.000000 22 C 6.876661 0.000000 23 C 5.078186 8.854900 0.000000 24 C 7.824595 2.538565 9.812297 0.000000 25 C 2.091044 7.662749 5.632867 7.947971 0.000000 26 C 8.829390 3.025450 11.106023 1.403795 9.023750 27 C 8.036857 3.778160 9.784878 1.403225 7.812203 28 C 9.876203 4.409444 12.213779 2.425971 9.857518 29 C 9.171655 4.960037 11.020392 2.426864 8.756717 30 C 10.036681 5.219097 12.180705 2.803779 9.740271 31 C 11.265882 6.624003 13.452533 4.232337 10.820520 32 H 4.950256 4.211220 4.844609 5.688424 6.038151 33 H 3.198082 3.824767 6.131997 4.665086 3.871317 34 H 2.646750 4.615213 5.107987 6.066484 4.137748 35 H 6.410845 4.871564 5.727244 4.901597 6.527969 36 H 6.153631 5.781592 4.315872 6.398565 6.582420 37 H 7.009737 4.634218 5.932767 5.355335 7.593267 38 H 3.677088 5.671041 5.124261 5.635896 3.138828 39 H 4.687617 7.285941 3.372894 7.435121 4.276389 40 H 5.058648 8.515410 2.162745 9.990322 6.336677 41 H 5.779244 9.439999 2.145544 9.850807 5.539166 42 H 1.081145 6.945190 5.176066 8.214215 3.150664 43 H 7.614918 1.080595 9.826307 2.948789 8.471271 44 H 3.136799 8.480342 6.223307 8.509484 1.081494 45 H 8.945844 2.727642 11.342275 2.165852 9.366155 46 H 7.472768 4.044676 8.889740 2.147374 7.147999 47 H 10.705027 5.068022 13.198557 3.408812 10.745029 48 H 9.528015 5.902218 11.180876 3.410001 8.893700 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520930 8.394568 33 H 5.708471 5.023746 6.822091 6.258332 7.064858 34 H 7.066137 6.560727 8.293999 7.866592 8.653642 35 H 6.255857 4.668992 7.193445 5.858939 7.028330 36 H 7.707177 6.350296 8.764364 7.592841 8.719453 37 H 6.542112 5.514592 7.633464 6.769559 7.737447 38 H 6.934656 5.331824 7.797832 6.407213 7.572433 39 H 8.812583 7.055125 9.703367 8.132248 9.405397 40 H 11.149431 10.262818 12.389806 11.594997 12.599705 41 H 11.223674 9.517507 12.161548 10.599222 11.882325 42 H 9.151807 8.583953 10.278369 9.774439 10.567590 43 H 2.916968 4.325221 4.253998 5.325393 5.300531 44 H 9.582632 8.226088 10.304308 9.050226 10.063751 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384807 3.251648 0.000000 34 H 10.016964 2.606217 1.778850 0.000000 35 H 8.269231 3.059450 4.266822 4.749617 0.000000 36 H 9.998135 2.496746 4.716833 4.526855 1.776020 37 H 9.044981 2.473781 4.854941 4.877592 1.774120 38 H 8.742507 4.034329 2.601248 3.460971 3.493049 39 H 10.555991 4.319700 4.530221 4.581098 3.546426 40 H 13.958615 4.494194 6.149632 4.650788 6.437656 41 H 13.028850 5.806658 6.602041 6.115930 5.556289 42 H 11.842586 4.914950 3.580114 2.546624 6.846559 43 H 6.634819 5.143026 4.667071 5.398037 5.927127 44 H 11.047513 6.969085 4.766396 5.189974 7.122487 45 H 4.580813 6.844862 5.865893 7.050694 6.737469 46 H 4.596482 5.573978 4.588171 6.089763 3.781762 47 H 2.676233 8.956400 7.684978 9.113136 8.222541 48 H 2.676185 8.049025 6.780356 8.413797 6.059067 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990474 4.822312 0.000000 39 H 3.172065 4.712609 2.411790 0.000000 40 H 4.930477 6.132241 6.056359 4.951074 0.000000 41 H 4.521865 6.288922 4.768182 2.498499 4.300607 42 H 6.420135 7.187041 4.508409 5.357726 4.702284 43 H 6.815460 5.592497 6.667493 8.347235 9.355084 44 H 7.266484 8.339002 3.662842 4.660631 7.154875 45 H 8.032683 6.783824 7.431910 9.306711 11.177772 46 H 5.499951 4.866920 4.470373 6.054646 9.518168 47 H 9.758745 8.563449 8.810119 10.753468 13.285554 48 H 7.825644 7.159795 6.524737 8.119441 11.945097 41 42 43 44 45 41 H 0.000000 42 H 6.242880 0.000000 43 H 10.485525 7.610382 0.000000 44 H 5.806686 4.167878 9.291133 0.000000 45 H 11.654249 9.146154 2.249351 10.006721 0.000000 46 H 8.509530 8.080208 4.798975 7.538742 4.298493 47 H 13.207001 11.060165 4.700285 11.197302 2.451451 48 H 10.551822 10.217296 6.348166 9.072636 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741424 0.0622864 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2522890241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3440 3145. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2422 762. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000456 -0.000003138 -0.000002192 2 9 0.000000289 -0.000002309 -0.000000780 3 9 -0.000000210 0.000001426 -0.000000237 4 8 -0.000000198 0.000001457 0.000000579 5 7 -0.000000150 -0.000000979 0.000003088 6 7 -0.000000015 -0.000000285 -0.000001406 7 7 -0.000000144 0.000000327 0.000003713 8 7 -0.000000116 -0.000001165 0.000005379 9 7 -0.000000271 0.000002422 -0.000000015 10 6 -0.000000065 0.000000032 0.000000153 11 6 0.000000078 -0.000000333 -0.000001639 12 6 0.000000131 -0.000001381 0.000001323 13 6 -0.000000121 0.000000429 -0.000000086 14 6 -0.000000019 0.000001110 -0.000002872 15 6 0.000000182 -0.000001078 -0.000001631 16 6 0.000000149 -0.000000732 -0.000000484 17 6 -0.000000158 0.000001969 0.000000459 18 6 0.000000192 -0.000001181 -0.000001448 19 6 0.000000119 -0.000000477 -0.000000437 20 6 -0.000000278 0.000002371 0.000000228 21 6 0.000000184 -0.000001942 0.000003830 22 6 0.000000406 -0.000002857 -0.000001774 23 6 -0.000000130 0.000001123 -0.000000157 24 6 0.000000126 -0.000000443 -0.000001169 25 6 -0.000000163 0.000000310 0.000005026 26 6 0.000000232 -0.000001376 -0.000001230 27 6 -0.000000096 0.000001250 -0.000000822 28 6 0.000000114 -0.000000609 -0.000001009 29 6 -0.000000160 0.000001960 -0.000000394 30 6 -0.000000080 0.000001068 -0.000000630 31 6 -0.000000316 0.000001753 -0.000000192 32 1 0.000000270 -0.000001348 -0.000002155 33 1 0.000000108 -0.000001484 0.000001439 34 1 0.000000291 -0.000002468 0.000000834 35 1 -0.000000164 0.000002059 -0.000002439 36 1 -0.000000061 0.000001583 -0.000002904 37 1 0.000000060 0.000000728 -0.000004104 38 1 -0.000000236 0.000001553 0.000001789 39 1 -0.000000380 0.000002939 0.000000639 40 1 0.000000186 -0.000001436 -0.000000837 41 1 -0.000000461 0.000003582 0.000000500 42 1 0.000000270 -0.000002983 0.000003359 43 1 0.000000564 -0.000003823 -0.000001970 44 1 -0.000000367 0.000001217 0.000006046 45 1 0.000000374 -0.000002662 -0.000001571 46 1 -0.000000208 0.000001925 -0.000000636 47 1 0.000000187 -0.000001360 -0.000001052 48 1 -0.000000399 0.000003256 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006046 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000030 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 29 128 DE= 3.82D-11 DEPred=-1.54D-12 R=-2.48D+01 Trust test=-2.48D+01 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.44667109D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621603D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 -0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53602 -0.00000 0.00000 -0.00000 -0.00000 2.53602 R10 2.45486 -0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 -0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86956 0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 -0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 -0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 -0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 -0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 -0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 -0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09830 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00001 -0.00001 3.14046 D5 -2.80481 0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00001 0.00001 2.12779 D14 -2.06823 0.00000 0.00000 0.00001 0.00001 -2.06822 D15 -0.01046 0.00000 0.00000 0.00001 0.00001 -0.01046 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03299 0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00001 0.00001 -3.13710 D24 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00001 0.00001 -0.92453 D31 1.24660 0.00000 0.00000 0.00001 0.00001 1.24661 D32 -2.98885 0.00000 0.00000 0.00001 0.00001 -2.98884 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82350 0.00000 0.00000 0.00001 0.00001 -0.82349 D35 1.22424 0.00000 0.00000 0.00001 0.00001 1.22425 D36 1.17167 0.00000 0.00000 0.00001 0.00001 1.17168 D37 -2.94038 0.00000 0.00000 0.00001 0.00001 -2.94037 D38 -0.89264 0.00000 0.00000 0.00001 0.00001 -0.89263 D39 1.15748 0.00000 0.00000 -0.00000 -0.00000 1.15747 D40 -0.92716 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09942 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98932 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15724 D54 1.12786 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92719 0.00000 0.00000 0.00003 0.00003 1.92722 D64 -1.24574 0.00000 0.00000 0.00003 0.00003 -1.24571 D65 -2.17266 0.00000 0.00000 0.00003 0.00003 -2.17263 D66 0.93760 0.00000 0.00000 0.00003 0.00003 0.93762 D67 -0.11051 0.00000 0.00000 0.00003 0.00003 -0.11048 D68 2.99974 0.00000 0.00000 0.00003 0.00003 2.99977 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00787 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 0.00001 0.00001 3.13868 D87 -3.14054 -0.00000 0.00000 -0.00001 -0.00001 -3.14055 D88 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12049 -0.00000 0.00000 0.00004 0.00004 -3.12045 D90 0.02142 0.00000 0.00000 0.00005 0.00005 0.02147 D91 0.01999 0.00000 0.00000 0.00005 0.00005 0.02004 D92 -3.12129 0.00000 0.00000 0.00005 0.00005 -3.12123 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 0.00199 0.00000 0.00000 0.00001 0.00001 0.00200 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 0.00001 0.00001 -3.13991 D105 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D106 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D107 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 0.00000 0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D121 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000336 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-8.410067D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751641 -1.713847 2.562425 2 9 0 -3.569242 -1.143919 1.731372 3 9 0 -7.010189 -1.112370 -1.438952 4 8 0 -0.873665 0.291219 -1.258043 5 7 0 -2.131425 2.040657 0.731646 6 7 0 1.550461 -1.017460 0.229481 7 7 0 -1.824156 2.743480 -0.381026 8 7 0 -3.485667 3.761348 0.752581 9 7 0 8.661891 0.927675 -1.670976 10 6 0 -1.561451 -0.209461 -0.138613 11 6 0 -0.886595 -1.561895 0.255942 12 6 0 -1.438673 0.801547 1.026205 13 6 0 -3.038262 -0.457425 -0.476339 14 6 0 -0.805209 -2.513082 -0.941163 15 6 0 0.478575 -1.382925 0.865912 16 6 0 -3.968997 -0.908041 0.461450 17 6 0 -3.519373 -0.241699 -1.770108 18 6 0 2.652336 -0.968184 1.054885 19 6 0 -5.304117 -1.135575 0.170143 20 6 0 -4.850943 -0.455932 -2.113829 21 6 0 -3.122900 2.659261 1.391409 22 6 0 2.404347 -1.315467 2.360721 23 6 0 -5.722310 -0.899850 -1.131260 24 6 0 3.949151 -0.565489 0.491115 25 6 0 -2.666586 3.762954 -0.325013 26 6 0 5.113463 -0.519786 1.274013 27 6 0 4.034945 -0.215300 -0.865000 28 6 0 6.325591 -0.137047 0.724147 29 6 0 5.242121 0.169056 -1.426785 30 6 0 6.397444 0.210595 -0.633489 31 6 0 7.645480 0.605804 -1.205322 32 1 0 -1.526757 -2.011926 1.020670 33 1 0 -0.380764 1.026738 1.183376 34 1 0 -1.859933 0.400849 1.947985 35 1 0 -0.152259 -2.099717 -1.711231 36 1 0 -1.796776 -2.677427 -1.370553 37 1 0 -0.403646 -3.479095 -0.624207 38 1 0 -1.072791 1.246411 -1.314491 39 1 0 -2.815698 0.097083 -2.521993 40 1 0 -5.988988 -1.483958 0.933968 41 1 0 -5.210768 -0.284967 -3.122140 42 1 0 -3.536225 2.282208 2.316540 43 1 0 3.087456 -1.360581 3.196790 44 1 0 -2.680976 4.529511 -1.087779 45 1 0 5.079902 -0.786143 2.325136 46 1 0 3.137019 -0.248962 -1.471400 47 1 0 7.218686 -0.105886 1.338998 48 1 0 5.296428 0.437836 -2.476424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753217 4.678896 0.000000 4 O 4.610628 4.273448 6.297596 0.000000 5 N 5.075442 3.634322 6.201243 2.932807 0.000000 6 N 2.562361 5.336949 8.722236 3.130776 4.812539 7 N 5.930126 4.755988 6.548414 2.772395 1.351449 8 N 7.155981 5.002665 6.401422 4.786121 2.189792 9 N 9.352613 12.863440 15.806002 9.565690 11.113369 10 C 3.861241 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090015 6.369705 2.392980 3.841130 12 C 3.672146 2.970089 6.386069 2.407791 1.449849 13 C 5.017574 2.372172 4.139056 2.420125 2.919245 14 C 3.916336 4.081290 6.380562 2.822978 5.029282 15 C 1.749923 4.146199 7.840101 3.023656 4.307092 16 C 5.229517 1.352089 3.591953 3.738443 3.484895 17 C 6.259363 3.616193 3.612967 2.746994 3.659825 18 C 2.537978 6.260715 9.980201 4.400957 5.660563 19 C 6.536789 2.333944 2.345295 4.868712 4.524347 20 C 7.405312 4.111162 2.355570 4.136344 4.661059 21 C 5.958810 3.844343 6.111232 4.205506 1.342006 22 C 1.711966 6.009099 10.154420 5.140258 5.872876 23 C 7.497863 3.590255 1.341071 4.994405 5.001146 24 C 3.979086 7.641928 11.141426 5.201256 6.619914 25 C 7.072264 5.396379 6.623936 4.017220 2.090271 26 C 4.702263 8.717115 12.437615 6.550935 7.703144 27 C 4.977245 8.088705 11.096357 4.950303 6.757421 28 C 6.077375 9.996801 13.545231 7.479424 8.732901 29 C 6.294723 9.451877 12.319144 6.119333 7.907648 30 C 6.767011 10.332575 13.496800 7.298328 8.829174 31 C 8.191564 11.724150 14.757891 8.525115 10.069683 32 H 2.767121 2.330296 6.076756 3.305077 4.107625 33 H 3.270309 3.895952 7.443229 2.597011 2.072898 34 H 3.416108 2.314080 6.347150 3.356093 2.059650 35 H 4.385211 4.943768 6.933988 2.538185 5.198793 36 H 4.784478 3.887830 5.443690 3.110892 5.176055 37 H 3.821704 4.585063 7.064815 3.852004 5.940641 38 H 5.207894 4.606867 6.389994 0.977358 2.436844 39 H 6.469674 4.494333 4.497723 2.325241 3.851218 40 H 6.938357 2.570340 2.609920 5.841463 5.229210 41 H 8.360999 5.195092 2.599160 4.755766 5.453673 42 H 5.866405 3.475897 6.139651 4.881691 2.131595 43 H 2.446068 6.819533 11.113692 6.185828 6.699408 44 H 8.005396 6.397221 7.120129 4.610692 3.131567 45 H 4.432920 8.676880 12.666692 7.031703 7.907796 46 H 4.909956 7.485495 10.183926 4.052519 6.152420 47 H 6.775321 10.844854 14.532408 8.508141 9.612548 48 H 7.118626 9.940201 12.447180 6.290945 8.248257 6 7 8 9 10 6 N 0.000000 7 N 5.089737 0.000000 8 N 6.962271 2.254271 0.000000 9 N 7.613654 10.719995 12.706946 0.000000 10 C 3.236101 2.974498 4.501572 10.399901 0.000000 11 C 2.497268 4.452079 5.944640 10.054081 1.562109 12 C 3.588660 2.428991 3.609082 10.455242 1.547260 13 C 4.676344 3.424753 4.416838 11.842265 1.535094 14 C 3.025966 5.383629 7.030085 10.099377 2.553950 15 C 1.299056 4.887192 6.495506 8.873631 2.558866 16 C 5.525413 4.317837 4.703355 12.940495 2.577667 17 C 5.504850 3.703323 4.731752 12.237665 2.548778 18 C 1.377625 5.989764 7.754672 6.865810 4.444784 19 C 6.855852 5.240323 5.256030 14.237138 3.867889 20 C 6.839911 4.732894 5.278801 13.590702 3.844864 21 C 6.058767 2.198944 1.324499 12.298694 3.606751 22 C 2.315191 6.470893 7.940556 7.774517 4.816375 23 C 7.399908 5.388165 5.502563 14.509872 4.332982 24 C 2.454882 6.711258 8.606184 5.395748 5.557882 25 C 6.398696 1.323689 1.353553 11.755203 4.127487 26 C 3.746160 7.843380 9.620033 4.833160 6.829809 27 C 2.830904 6.581616 8.659671 4.833696 5.643344 28 C 4.880747 8.714196 10.557418 3.511202 7.934421 29 C 4.216562 7.592993 9.686510 3.511404 6.934786 30 C 5.074060 8.606622 10.592682 2.591969 7.985322 31 C 6.468610 9.742850 11.734278 1.163411 9.304306 32 H 3.329296 4.966596 6.102449 10.940510 2.143366 33 H 2.969560 2.734582 4.159819 9.482971 2.160987 34 H 4.073775 3.303558 3.919816 11.139264 2.194416 35 H 2.799446 5.293510 7.178723 9.319655 2.834082 36 H 4.064430 5.510549 6.986979 11.066649 2.768377 37 H 3.256833 6.387287 7.988643 10.134067 3.502403 38 H 3.793470 1.917582 4.052118 9.746420 1.934177 39 H 5.279788 3.545464 4.959691 11.539027 2.710646 40 H 7.586646 6.078344 5.814873 15.074812 4.730523 41 H 7.581829 5.306066 5.861919 14.000966 4.714302 42 H 6.412331 3.228129 2.153225 12.904614 4.016954 43 H 3.359316 7.332668 8.684138 7.746327 5.836294 44 H 7.099938 2.103223 2.150471 11.915283 4.961059 45 H 4.111233 8.212646 9.824539 5.633536 7.107052 46 H 2.449644 5.895497 8.055349 5.652301 4.884005 47 H 5.847287 9.635889 11.396602 3.494429 8.904205 48 H 4.844800 7.772348 9.929622 3.495001 7.274260 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.527006 2.530086 0.000000 14 C 1.531157 3.906224 3.070556 0.000000 15 C 1.505916 2.910920 3.876381 2.488147 0.000000 16 C 3.157683 3.105508 1.395984 3.814844 4.491102 17 C 3.574817 3.638274 1.397084 3.634972 4.922863 18 C 3.676253 4.457480 5.915102 4.280834 2.221027 19 C 4.438875 4.407601 2.451923 4.834532 5.829648 20 C 4.749213 4.804649 2.442783 4.687748 6.175916 21 C 4.910041 2.533988 3.634470 6.129088 5.439305 22 C 3.914220 4.586010 6.197349 4.757937 2.438770 23 C 5.074128 5.089102 2.797995 5.178469 6.532460 24 C 4.942932 5.584242 7.054898 5.333712 3.585188 25 C 5.644457 3.479007 4.239415 6.575180 6.147390 26 C 6.174395 6.688634 8.337760 6.626531 4.732203 27 C 5.224116 5.879722 7.088014 5.358423 4.123976 28 C 7.366480 7.826621 9.445928 7.698513 5.979959 29 C 6.587027 7.144943 8.358263 6.633242 5.509671 30 C 7.549174 8.031720 9.460628 7.706574 6.310350 31 C 8.923593 9.356274 10.761237 9.011735 7.720724 32 H 1.094140 2.814857 2.634797 2.149553 2.107356 33 H 2.795893 1.092971 3.466942 4.150198 2.577930 34 H 2.768169 1.089816 2.828858 4.236817 3.133904 35 H 2.167550 4.191152 3.542753 1.090972 2.748347 36 H 2.172171 4.239805 2.696167 1.092973 3.443070 37 H 2.164153 4.703089 4.011678 1.093112 2.718952 38 H 3.222967 2.410525 2.732879 3.787448 3.751573 39 H 3.767037 3.870682 2.131130 3.654320 4.951824 40 H 5.147835 5.092878 3.427757 5.607742 6.468710 41 H 5.633867 5.711215 3.427796 5.397232 7.034109 42 H 5.103306 2.873507 3.943821 6.408267 5.626379 43 H 4.947949 5.465536 7.199444 5.796874 3.498536 44 H 6.490811 4.462058 5.036968 7.289590 6.982591 45 H 6.362581 6.833725 8.594236 6.948781 4.863918 46 H 4.571321 5.317759 6.258410 4.576959 3.717018 47 H 8.305934 8.710404 10.422284 8.681970 6.876317 48 H 7.049434 7.600150 8.617939 6.949454 6.139877 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648145 6.826299 0.000000 19 C 1.385344 2.783685 8.007243 0.000000 20 C 2.759401 1.391805 8.161027 2.425656 0.000000 21 C 3.782373 4.309054 6.828247 4.544225 4.997725 22 C 6.662787 7.301176 1.373794 8.015697 8.567358 23 C 2.368734 2.386258 8.655554 1.387120 1.386285 24 C 7.925610 7.810046 1.470282 9.276367 9.178203 25 C 4.912534 4.341980 7.251118 5.585458 5.076444 26 C 9.126997 9.158049 2.511219 10.493984 10.524778 27 C 8.142632 7.608392 2.482821 9.441213 8.976441 28 C 10.326761 10.156553 3.780605 11.685636 11.535628 29 C 9.464157 8.777834 3.762843 10.745947 10.135709 30 C 10.483956 9.991983 4.273869 11.806122 11.364941 31 C 11.830720 11.211208 5.702408 13.138355 12.574310 32 H 2.737850 3.859101 4.307597 3.969865 4.826635 33 H 4.140043 4.492534 3.632619 5.471895 5.749119 34 H 2.893290 4.121993 4.799214 4.169379 5.116498 35 H 4.550618 3.846187 4.098478 5.568732 4.994171 36 H 3.347463 3.009943 5.347790 4.129466 3.849082 37 H 4.527770 4.636979 4.296866 5.489781 5.580048 38 H 4.022889 2.899623 4.939124 5.077609 4.220349 39 H 3.352806 1.084095 6.620291 3.867722 2.148174 40 H 2.152979 3.867071 8.657547 1.083442 3.411898 41 H 3.843479 2.165798 8.929879 3.401673 1.084156 42 H 3.715688 4.803237 7.103176 4.406099 5.371598 43 H 7.581584 8.340993 2.220599 8.923548 9.593709 44 H 5.798800 4.892129 7.953608 6.368394 5.533190 45 H 9.239629 9.540176 2.745861 10.611029 10.882791 46 H 7.393630 6.663095 2.671014 8.644855 8.016427 47 H 11.250679 11.179932 4.655730 12.619313 12.558682 48 H 9.812776 8.870117 4.630147 11.038636 10.193107 21 22 23 24 25 21 C 0.000000 22 C 6.876662 0.000000 23 C 5.078195 8.854898 0.000000 24 C 7.824542 2.538565 9.812292 0.000000 25 C 2.091044 7.662759 5.632870 7.947922 0.000000 26 C 8.829371 3.025451 11.106024 1.403794 9.023741 27 C 8.036742 3.778160 9.784863 1.403226 7.812081 28 C 9.876161 4.409445 12.213776 2.425970 9.857484 29 C 9.171527 4.960037 11.020374 2.426864 8.756577 30 C 10.036589 5.219098 12.180694 2.803779 9.740177 31 C 11.265776 6.624003 13.452520 4.232337 10.820409 32 H 4.950263 4.211219 4.844603 5.688425 6.038154 33 H 3.198081 3.824775 6.131998 4.665038 3.871317 34 H 2.646750 4.615211 5.107987 6.066444 4.137748 35 H 6.410847 4.871558 5.727261 4.901607 6.527967 36 H 6.153639 5.781588 4.315885 6.398576 6.582418 37 H 7.009741 4.634210 5.932773 5.355361 7.593266 38 H 3.677089 5.671057 5.124260 5.635877 3.138827 39 H 4.687627 7.285949 3.372894 7.435120 4.276397 40 H 5.058653 8.515402 2.162745 9.990311 6.336677 41 H 5.779255 9.440003 2.145544 9.850809 5.539174 42 H 1.081145 6.945186 5.176079 8.214159 3.150664 43 H 7.614923 1.080595 9.826305 2.948790 8.471287 44 H 3.136799 8.480355 6.223309 8.509437 1.081494 45 H 8.945871 2.727645 11.342283 2.165853 9.366197 46 H 7.472618 4.044675 8.889717 2.147374 7.147832 47 H 10.705007 5.068023 13.198558 3.408811 10.745020 48 H 9.527851 5.902218 11.180852 3.410001 8.893512 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141347 8.078519 7.520933 8.394570 33 H 5.708457 5.023643 6.822059 6.258226 7.064785 34 H 7.066121 6.560649 8.293969 7.866510 8.653582 35 H 6.255853 4.669027 7.193447 5.858974 7.028348 36 H 7.707175 6.350325 8.764368 7.592872 8.719471 37 H 6.542113 5.514657 7.633478 6.769626 7.737489 38 H 6.934663 5.331755 7.797824 6.407138 7.572390 39 H 8.812592 7.055106 9.703370 8.132226 9.405387 40 H 11.149425 10.262797 12.389796 11.594974 12.599687 41 H 11.223682 9.517497 12.161553 10.599210 11.882321 42 H 9.151783 8.583843 10.278323 9.774316 10.567498 43 H 2.916970 4.325221 4.254000 5.325393 5.300533 44 H 9.582627 8.225963 10.304275 9.050081 10.063653 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384728 3.251653 0.000000 34 H 10.016897 2.606223 1.778849 0.000000 35 H 8.269252 3.059450 4.266812 4.749615 0.000000 36 H 9.998155 2.496747 4.716829 4.526860 1.776020 37 H 9.045028 2.473780 4.854937 4.877593 1.774120 38 H 8.742457 4.034330 2.601249 3.460971 3.493044 39 H 10.555978 4.319693 4.530223 4.581099 3.546431 40 H 13.958595 4.494192 6.149632 4.650787 6.437673 41 H 13.028844 5.806651 6.602043 6.115931 5.556302 42 H 11.842481 4.914959 3.580112 2.546625 6.846564 43 H 6.634820 5.143026 4.667085 5.398038 5.927120 44 H 11.047398 6.969087 4.766397 5.189974 7.122484 45 H 4.580812 6.844861 5.865921 7.050709 6.737451 46 H 4.596482 5.573981 4.588033 6.089662 3.781820 47 H 2.676233 8.956399 7.684965 9.113120 8.222535 48 H 2.676185 8.049028 6.780225 8.413695 6.059116 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990464 4.822308 0.000000 39 H 3.172053 4.712604 2.411791 0.000000 40 H 4.930499 6.132252 6.056358 4.951074 0.000000 41 H 4.521865 6.288923 4.768182 2.498500 4.300607 42 H 6.420149 7.187048 4.508411 5.357736 4.702293 43 H 6.815455 5.592488 6.667513 8.347244 9.355074 44 H 7.266480 8.339000 3.662841 4.660638 7.154874 45 H 8.032669 6.783798 7.431944 9.306731 11.177773 46 H 5.499995 4.867012 4.470265 6.054612 9.518141 47 H 9.758741 8.563449 8.810125 10.753478 13.285547 48 H 7.825686 7.159882 6.524633 8.119407 11.945069 41 42 43 44 45 41 H 0.000000 42 H 6.242894 0.000000 43 H 10.485530 7.610381 0.000000 44 H 5.806692 4.167878 9.291153 0.000000 45 H 11.654265 9.146173 2.249355 10.006767 0.000000 46 H 8.509512 8.080068 4.798974 7.538570 4.298494 47 H 13.207011 11.060139 4.700288 11.197297 2.451451 48 H 10.551803 10.217140 6.348167 9.072437 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478873 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741415 0.0622869 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2535047080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2061. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2841 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2812. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2723 1900. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000443 -0.000003181 -0.000001960 2 9 0.000000319 -0.000002320 -0.000000734 3 9 -0.000000067 0.000001453 -0.000000214 4 8 -0.000000191 0.000001535 0.000000616 5 7 0.000000284 -0.000001121 0.000002702 6 7 0.000000201 -0.000000187 -0.000001283 7 7 -0.000000237 0.000000480 0.000003828 8 7 0.000000050 -0.000000982 0.000005047 9 7 -0.000000273 0.000002396 -0.000000006 10 6 0.000000064 0.000000164 0.000000016 11 6 0.000000169 -0.000000449 -0.000001730 12 6 0.000000087 -0.000001321 0.000001294 13 6 0.000000075 0.000000419 0.000000131 14 6 -0.000000032 0.000001086 -0.000002840 15 6 0.000000203 -0.000001019 -0.000001713 16 6 0.000000029 -0.000000822 -0.000000332 17 6 -0.000000416 0.000002038 0.000000106 18 6 0.000000223 -0.000001251 -0.000001466 19 6 -0.000000022 -0.000000461 -0.000000639 20 6 -0.000000301 0.000002338 0.000000318 21 6 -0.000000090 -0.000001761 0.000003829 22 6 0.000000403 -0.000002737 -0.000001968 23 6 -0.000000124 0.000001084 -0.000000133 24 6 0.000000021 -0.000000476 -0.000001128 25 6 -0.000000295 0.000000119 0.000005261 26 6 0.000000209 -0.000001333 -0.000001317 27 6 -0.000000165 0.000001167 -0.000000623 28 6 0.000000091 -0.000000633 -0.000000990 29 6 -0.000000221 0.000001951 -0.000000468 30 6 -0.000000061 0.000001015 -0.000000468 31 6 -0.000000179 0.000001826 -0.000000287 32 1 0.000000183 -0.000001350 -0.000002095 33 1 0.000000155 -0.000001523 0.000001417 34 1 0.000000231 -0.000002546 0.000000940 35 1 -0.000000152 0.000002087 -0.000002440 36 1 -0.000000121 0.000001572 -0.000002930 37 1 0.000000068 0.000000708 -0.000004096 38 1 -0.000000267 0.000001517 0.000001837 39 1 -0.000000352 0.000002973 0.000000648 40 1 0.000000229 -0.000001441 -0.000000835 41 1 -0.000000420 0.000003579 0.000000563 42 1 0.000000168 -0.000003107 0.000003580 43 1 0.000000460 -0.000003802 -0.000002063 44 1 -0.000000355 0.000001158 0.000006120 45 1 0.000000360 -0.000002646 -0.000001606 46 1 -0.000000205 0.000001901 -0.000000672 47 1 0.000000190 -0.000001336 -0.000001082 48 1 -0.000000368 0.000003238 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006120 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000052 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= -4.50D-11 DEPred=-8.41D-12 R= 5.35D+00 Trust test= 5.35D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-4.94254556D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20192 0.79808 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 0.00000 -0.00000 2.55387 R8 2.73982 0.00000 -0.00000 0.00000 -0.00000 2.73982 R9 2.53602 0.00000 0.00000 -0.00000 0.00000 2.53602 R10 2.45486 0.00000 -0.00000 0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 0.00000 -0.00000 2.50141 R13 2.50294 0.00000 -0.00000 0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 -0.00000 2.55784 R15 2.19853 0.00000 -0.00000 0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R24 2.63803 0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04852 0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 -0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 0.00000 0.00000 -0.00000 0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 0.00000 1.95681 A7 1.79363 0.00000 -0.00000 0.00000 -0.00000 1.79363 A8 1.79182 -0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 -0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 0.00000 -0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 -0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89931 0.00000 -0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04180 0.00000 -0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09188 0.00000 -0.00000 0.00000 0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 0.00000 -0.00000 0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 0.00000 -0.00000 0.00000 0.00000 2.12927 A63 2.12541 0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 -0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 0.00000 -0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09830 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 0.00000 -0.00000 0.00000 0.00000 2.09139 A76 2.09843 0.00000 0.00000 -0.00000 0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14046 0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 -0.00000 0.00000 -0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 -0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 -0.00000 0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 0.00000 -0.00000 -3.11945 D13 2.12779 -0.00000 -0.00001 0.00000 -0.00000 2.12778 D14 -2.06822 -0.00000 -0.00001 0.00000 -0.00000 -2.06822 D15 -0.01046 -0.00000 -0.00001 0.00000 -0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 -0.00000 0.00000 0.03299 D20 -0.00835 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 0.00000 0.00000 0.00547 D23 -3.13710 -0.00000 -0.00001 0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00001 0.00000 -0.00000 -0.92453 D31 1.24661 -0.00000 -0.00001 0.00000 -0.00000 1.24660 D32 -2.98884 -0.00000 -0.00001 0.00000 -0.00000 -2.98884 D33 -2.99463 -0.00000 -0.00001 0.00000 -0.00000 -2.99463 D34 -0.82349 -0.00000 -0.00001 0.00000 -0.00000 -0.82350 D35 1.22425 -0.00000 -0.00001 0.00000 -0.00000 1.22424 D36 1.17168 -0.00000 -0.00001 0.00000 -0.00000 1.17167 D37 -2.94037 0.00000 -0.00001 0.00000 -0.00000 -2.94038 D38 -0.89263 -0.00000 -0.00001 0.00000 -0.00000 -0.89264 D39 1.15747 -0.00000 0.00000 -0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 -0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 -0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 -0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 -0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09942 -0.00000 -0.00000 0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 0.00000 -0.00000 1.12354 D51 -2.01309 -0.00000 -0.00000 0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 -0.00000 0.00000 -0.00000 -0.98932 D53 2.15724 -0.00000 -0.00000 0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 0.00000 -0.00000 -3.06324 D57 -1.07252 0.00000 -0.00000 0.00000 -0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 -0.00000 0.00000 -0.00000 -1.02573 D63 1.92722 -0.00000 -0.00002 0.00001 -0.00002 1.92720 D64 -1.24571 -0.00000 -0.00002 0.00001 -0.00001 -1.24573 D65 -2.17263 -0.00000 -0.00002 0.00001 -0.00002 -2.17264 D66 0.93762 -0.00000 -0.00002 0.00001 -0.00001 0.93761 D67 -0.11048 -0.00000 -0.00002 0.00001 -0.00002 -0.11050 D68 2.99977 -0.00000 -0.00002 0.00001 -0.00001 2.99976 D69 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00495 0.00000 0.00000 -0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 0.00000 0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 0.00000 0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00787 0.00000 -0.00000 0.00000 -0.00000 -0.00787 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13868 0.00000 -0.00000 -0.00000 -0.00001 3.13867 D87 -3.14055 0.00000 0.00001 -0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12045 -0.00000 -0.00004 -0.00001 -0.00004 -3.12049 D90 0.02147 -0.00000 -0.00004 -0.00001 -0.00004 0.02142 D91 0.02004 -0.00000 -0.00004 -0.00001 -0.00005 0.01999 D92 -3.12123 -0.00000 -0.00004 -0.00001 -0.00005 -3.12128 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 -0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D102 0.00200 -0.00000 -0.00001 -0.00000 -0.00001 0.00199 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13991 0.00000 -0.00000 -0.00000 -0.00001 -3.13992 D105 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00063 0.00000 0.00000 -0.00000 0.00000 0.00063 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.650942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751641 -1.713824 2.562423 2 9 0 -3.569244 -1.143938 1.731362 3 9 0 -7.010183 -1.112376 -1.438971 4 8 0 -0.873666 0.291241 -1.258033 5 7 0 -2.131442 2.040655 0.731668 6 7 0 1.550465 -1.017455 0.229476 7 7 0 -1.824172 2.743490 -0.380997 8 7 0 -3.485695 3.761337 0.752612 9 7 0 8.661910 0.927623 -1.670988 10 6 0 -1.561454 -0.209452 -0.138609 11 6 0 -0.886591 -1.561886 0.255937 12 6 0 -1.438684 0.801547 1.026218 13 6 0 -3.038262 -0.457420 -0.476341 14 6 0 -0.805202 -2.513065 -0.941174 15 6 0 0.478578 -1.382914 0.865907 16 6 0 -3.968997 -0.908050 0.461441 17 6 0 -3.519370 -0.241684 -1.770109 18 6 0 2.652339 -0.968173 1.054881 19 6 0 -5.304115 -1.135588 0.170129 20 6 0 -4.850939 -0.455921 -2.113835 21 6 0 -3.122924 2.659247 1.391432 22 6 0 2.404347 -1.315446 2.360718 23 6 0 -5.722306 -0.899853 -1.131273 24 6 0 3.949157 -0.565488 0.491110 25 6 0 -2.666610 3.762958 -0.324978 26 6 0 5.113457 -0.519731 1.274022 27 6 0 4.034966 -0.215363 -0.865021 28 6 0 6.325588 -0.137006 0.724154 29 6 0 5.242146 0.168979 -1.426808 30 6 0 6.397457 0.210569 -0.633497 31 6 0 7.645497 0.605763 -1.205332 32 1 0 -1.526751 -2.011924 1.020662 33 1 0 -0.380776 1.026742 1.183393 34 1 0 -1.859944 0.400839 1.947994 35 1 0 -0.152255 -2.099692 -1.711241 36 1 0 -1.796769 -2.677412 -1.370564 37 1 0 -0.403634 -3.479078 -0.624226 38 1 0 -1.072797 1.246432 -1.314473 39 1 0 -2.815695 0.097109 -2.521989 40 1 0 -5.988986 -1.483982 0.933949 41 1 0 -5.210762 -0.284947 -3.122145 42 1 0 -3.536250 2.282183 2.316558 43 1 0 3.087456 -1.360558 3.196788 44 1 0 -2.681002 4.529522 -1.087737 45 1 0 5.079883 -0.786033 2.325159 46 1 0 3.137049 -0.249065 -1.471433 47 1 0 7.218674 -0.105804 1.339017 48 1 0 5.296464 0.437708 -2.476460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753217 4.678896 0.000000 4 O 4.610618 4.273448 6.297596 0.000000 5 N 5.075426 3.634322 6.201241 2.932807 0.000000 6 N 2.562361 5.336955 8.722237 3.130779 4.812554 7 N 5.930109 4.755990 6.548414 2.772396 1.351449 8 N 7.155964 5.002665 6.401416 4.786121 2.189792 9 N 9.352613 12.863456 15.806010 9.565707 11.113417 10 C 3.861233 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369706 2.392980 3.841130 12 C 3.672131 2.970089 6.386068 2.407791 1.449849 13 C 5.017570 2.372172 4.139056 2.420126 2.919244 14 C 3.916343 4.081286 6.380558 2.822980 5.029282 15 C 1.749924 4.146202 7.840102 3.023654 4.307093 16 C 5.229515 1.352089 3.591953 3.738443 3.484895 17 C 6.259359 3.616193 3.612967 2.746995 3.659823 18 C 2.537978 6.260721 9.980202 4.400956 5.660572 19 C 6.536789 2.333944 2.345295 4.868712 4.524346 20 C 7.405310 4.111162 2.355570 4.136345 4.661056 21 C 5.958794 3.844342 6.111227 4.205505 1.342007 22 C 1.711966 6.009101 10.154421 5.140251 5.872870 23 C 7.497862 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641936 11.141429 5.201260 6.619934 25 C 7.072246 5.396380 6.623933 4.017220 2.090271 26 C 4.702262 8.717115 12.437612 6.550925 7.703135 27 C 4.977246 8.088725 11.096367 4.950331 6.757486 28 C 6.077374 9.996804 13.545230 7.479420 8.732904 29 C 6.294723 9.451898 12.319155 6.119362 7.907716 30 C 6.767011 10.332588 13.496806 7.298341 8.829213 31 C 8.191564 11.724165 14.757898 8.525130 10.069727 32 H 2.767122 2.330294 6.076759 3.305077 4.107623 33 H 3.270290 3.895953 7.443229 2.597011 2.072897 34 H 3.416094 2.314081 6.347150 3.356093 2.059650 35 H 4.385217 4.943764 6.933982 2.538187 5.198794 36 H 4.784484 3.887822 5.443685 3.110897 5.176054 37 H 3.821717 4.585058 7.064812 3.852006 5.940642 38 H 5.207880 4.606868 6.389994 0.977358 2.436844 39 H 6.469669 4.494333 4.497723 2.325242 3.851215 40 H 6.938358 2.570340 2.609920 5.841463 5.229210 41 H 8.360997 5.195092 2.599160 4.755766 5.453670 42 H 5.866390 3.475895 6.139645 4.881690 2.131595 43 H 2.446068 6.819535 11.113693 6.185819 6.699400 44 H 8.005378 6.397222 7.120126 4.610693 3.131567 45 H 4.432918 8.676871 12.666683 7.031681 7.907755 46 H 4.909958 7.485524 10.183942 4.052568 6.152517 47 H 6.775320 10.844853 14.532404 8.508130 9.612534 48 H 7.118627 9.940229 12.447196 6.290988 8.248351 6 7 8 9 10 6 N 0.000000 7 N 5.089751 0.000000 8 N 6.962287 2.254271 0.000000 9 N 7.613655 10.720046 12.707010 0.000000 10 C 3.236108 2.974498 4.501571 10.399918 0.000000 11 C 2.497268 4.452080 5.944639 10.054083 1.562109 12 C 3.588674 2.428991 3.609082 10.455277 1.547260 13 C 4.676348 3.424753 4.416835 11.842278 1.535094 14 C 3.025960 5.383630 7.030084 10.099365 2.553950 15 C 1.299056 4.887192 6.495508 8.873632 2.558866 16 C 5.525417 4.317837 4.703353 12.940509 2.577666 17 C 5.504852 3.703322 4.731747 12.237676 2.548778 18 C 1.377625 5.989770 7.754682 6.865810 4.444786 19 C 6.855855 5.240324 5.256027 14.237149 3.867889 20 C 6.839912 4.732893 5.278795 13.590711 3.844864 21 C 6.058782 2.198944 1.324499 12.298750 3.606750 22 C 2.315191 6.470885 7.940550 7.774517 4.816372 23 C 7.399910 5.388164 5.502558 14.509881 4.332982 24 C 2.454883 6.711277 8.606208 5.395748 5.557889 25 C 6.398710 1.323689 1.353553 11.755264 4.127486 26 C 3.746160 7.843367 9.620023 4.833160 6.829804 27 C 2.830904 6.581686 8.659747 4.833696 5.643370 28 C 4.880748 8.714196 10.557423 3.511202 7.934421 29 C 4.216563 7.593068 9.686594 3.511404 6.934813 30 C 5.074061 8.606662 10.592731 2.591969 7.985336 31 C 6.468611 9.742897 11.734336 1.163411 9.304322 32 H 3.329295 4.966596 6.102447 10.940509 2.143366 33 H 2.969578 2.734581 4.159820 9.483011 2.160987 34 H 4.073788 3.303558 3.919815 11.139298 2.194416 35 H 2.799441 5.293512 7.178723 9.319644 2.834082 36 H 4.064426 5.510551 6.986976 11.066639 2.768377 37 H 3.256824 6.387288 7.988642 10.134043 3.502403 38 H 3.793477 1.917583 4.052118 9.746449 1.934177 39 H 5.279789 3.545462 4.959686 11.539038 2.710647 40 H 7.586649 6.078345 5.814870 15.074823 4.730523 41 H 7.581829 5.306065 5.861913 14.000973 4.714302 42 H 6.412347 3.228129 2.153225 12.904669 4.016952 43 H 3.359316 7.332657 8.684131 7.746326 5.836290 44 H 7.099952 2.103223 2.150471 11.915348 4.961059 45 H 4.111233 8.212600 9.824490 5.633536 7.107035 46 H 2.449645 5.895605 8.055460 5.652301 4.884047 47 H 5.847288 9.635870 11.396585 3.494429 8.904199 48 H 4.844801 7.772455 9.929740 3.495001 7.274297 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906224 3.070554 0.000000 15 C 1.505916 2.910922 3.876381 2.488147 0.000000 16 C 3.157683 3.105508 1.395984 3.814840 4.491104 17 C 3.574818 3.638274 1.397084 3.634971 4.922863 18 C 3.676253 4.457488 5.915104 4.280832 2.221027 19 C 4.438875 4.407601 2.451923 4.834528 5.829650 20 C 4.749214 4.804649 2.442783 4.687746 6.175916 21 C 4.910040 2.533988 3.634467 6.129086 5.439307 22 C 3.914219 4.586005 6.197347 4.757940 2.438770 23 C 5.074129 5.089101 2.797995 5.178466 6.532461 24 C 4.942932 5.584259 7.054903 5.333706 3.585189 25 C 5.644457 3.479007 4.239413 6.575181 6.147391 26 C 6.174396 6.688627 8.337756 6.626537 4.732203 27 C 5.224117 5.879773 7.088033 5.358401 4.123977 28 C 7.366481 7.826624 9.445927 7.698516 5.979959 29 C 6.587028 7.144995 8.358284 6.633220 5.509672 30 C 7.549175 8.031750 9.460639 7.706565 6.310351 31 C 8.923595 9.356307 10.761249 9.011725 7.720725 32 H 1.094140 2.814855 2.634799 2.149553 2.107356 33 H 2.795894 1.092971 3.466942 4.150200 2.577932 34 H 2.768170 1.089816 2.828858 4.236816 3.133907 35 H 2.167550 4.191154 3.542749 1.090972 2.748347 36 H 2.172171 4.239805 2.696165 1.092973 3.443070 37 H 2.164153 4.703089 4.011677 1.093112 2.718952 38 H 3.222967 2.410525 2.732879 3.787450 3.751571 39 H 3.767039 3.870681 2.131130 3.654322 4.951823 40 H 5.147835 5.092878 3.427757 5.607737 6.468711 41 H 5.633868 5.711214 3.427796 5.397231 7.034109 42 H 5.103305 2.873507 3.943818 6.408264 5.626382 43 H 4.947948 5.465530 7.199441 5.796878 3.498536 44 H 6.490811 4.462058 5.036967 7.289591 6.982591 45 H 6.362581 6.833694 8.594223 6.948798 4.863917 46 H 4.571322 5.317836 6.258441 4.576922 3.717020 47 H 8.305935 8.710394 10.422278 8.681979 6.876317 48 H 7.049435 7.600220 8.617968 6.949423 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648149 6.826299 0.000000 19 C 1.385344 2.783685 8.007245 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782370 4.309050 6.828258 4.544221 4.997720 22 C 6.662788 7.301174 1.373794 8.015698 8.567356 23 C 2.368734 2.386258 8.655555 1.387120 1.386285 24 C 7.925616 7.810049 1.470282 9.276372 9.178204 25 C 4.912533 4.341977 7.251126 5.585456 5.076440 26 C 9.126996 9.158043 2.511219 10.493982 10.524773 27 C 8.142649 7.608408 2.482822 9.441228 8.976453 28 C 10.326762 10.156551 3.780605 11.685637 11.535626 29 C 9.464176 8.777851 3.762843 10.745963 10.135722 30 C 10.483967 9.991991 4.273869 11.806131 11.364947 31 C 11.830733 11.211218 5.702408 13.138365 12.574318 32 H 2.737851 3.859104 4.307597 3.969867 4.826639 33 H 4.140044 4.492533 3.632629 5.471896 5.749118 34 H 2.893291 4.121993 4.799223 4.169380 5.116497 35 H 4.550613 3.846183 4.098477 5.568726 4.994166 36 H 3.347456 3.009944 5.347789 4.129459 3.849082 37 H 4.527767 4.636980 4.296862 5.489777 5.580048 38 H 4.022889 2.899623 4.939125 5.077609 4.220349 39 H 3.352806 1.084095 6.620289 3.867722 2.148174 40 H 2.152979 3.867071 8.657551 1.083442 3.411898 41 H 3.843479 2.165798 8.929878 3.401673 1.084156 42 H 3.715684 4.803232 7.103188 4.406094 5.371592 43 H 7.581584 8.340990 2.220599 8.923550 9.593707 44 H 5.798799 4.892127 7.953615 6.368393 5.533186 45 H 9.239619 9.540162 2.745860 10.611020 10.882779 46 H 7.393656 6.663121 2.671015 8.644877 8.016447 47 H 11.250676 11.179925 4.655730 12.619310 12.558675 48 H 9.812802 8.870143 4.630147 11.038658 10.193128 21 22 23 24 25 21 C 0.000000 22 C 6.876658 0.000000 23 C 5.078190 8.854898 0.000000 24 C 7.824565 2.538565 9.812295 0.000000 25 C 2.091044 7.662752 5.632868 7.947944 0.000000 26 C 8.829363 3.025450 11.106021 1.403794 9.023728 27 C 8.036812 3.778160 9.784875 1.403225 7.812157 28 C 9.876167 4.409444 12.213776 2.425970 9.857486 29 C 9.171603 4.960038 11.020388 2.426864 8.756662 30 C 10.036633 5.219097 12.180701 2.803779 9.740223 31 C 11.265827 6.624003 13.452529 4.232337 10.820464 32 H 4.950260 4.211220 4.844606 5.688425 6.038153 33 H 3.198081 3.824769 6.131997 4.665059 3.871317 34 H 2.646750 4.615209 5.107987 6.066461 4.137748 35 H 6.410846 4.871561 5.727255 4.901603 6.527968 36 H 6.153636 5.781591 4.315880 6.398571 6.582419 37 H 7.009739 4.634216 5.932771 5.355350 7.593267 38 H 3.677089 5.671048 5.124260 5.635886 3.138828 39 H 4.687623 7.285945 3.372894 7.435121 4.276393 40 H 5.058651 8.515405 2.162745 9.990316 6.336676 41 H 5.779250 9.440001 2.145544 9.850809 5.539169 42 H 1.081145 6.945184 5.176073 8.214183 3.150664 43 H 7.614917 1.080595 9.826306 2.948790 8.471277 44 H 3.136799 8.480347 6.223307 8.509459 1.081494 45 H 8.945828 2.727642 11.342274 2.165853 9.366146 46 H 7.472719 4.044676 8.889736 2.147374 7.147947 47 H 10.704994 5.068022 13.198553 3.408811 10.745000 48 H 9.527954 5.902218 11.180872 3.410001 8.893633 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141346 8.078519 7.520932 8.394569 33 H 5.708450 5.023705 6.822063 6.258287 7.064820 34 H 7.066117 6.560695 8.293974 7.866557 8.653610 35 H 6.255860 4.669005 7.193451 5.858953 7.028340 36 H 7.707181 6.350306 8.764371 7.592853 8.719463 37 H 6.542123 5.514616 7.633480 6.769586 7.737469 38 H 6.934651 5.331801 7.797821 6.407186 7.572413 39 H 8.812585 7.055122 9.703367 8.132244 9.405394 40 H 11.149424 10.262811 12.389798 11.594989 12.599696 41 H 11.223677 9.517507 12.161550 10.599222 11.882325 42 H 9.151778 8.583909 10.278331 9.774387 10.567542 43 H 2.916968 4.325222 4.253998 5.325393 5.300532 44 H 9.582612 8.226042 10.304276 9.050169 10.063702 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384766 3.251651 0.000000 34 H 10.016929 2.606221 1.778850 0.000000 35 H 8.269242 3.059450 4.266816 4.749616 0.000000 36 H 9.998146 2.496747 4.716831 4.526858 1.776020 37 H 9.045006 2.473780 4.854939 4.877592 1.774120 38 H 8.742484 4.034330 2.601248 3.460971 3.493046 39 H 10.555987 4.319696 4.530222 4.581099 3.546429 40 H 13.958606 4.494194 6.149632 4.650788 6.437667 41 H 13.028850 5.806655 6.602042 6.115930 5.556298 42 H 11.842532 4.914955 3.580113 2.546625 6.846562 43 H 6.634819 5.143026 4.667076 5.398034 5.927124 44 H 11.047456 6.969086 4.766397 5.189974 7.122485 45 H 4.580812 6.844862 5.865883 7.050682 6.737469 46 H 4.596481 5.573979 4.588124 6.089728 3.781779 47 H 2.676233 8.956400 7.684954 9.113113 8.222545 48 H 2.676185 8.049026 6.780305 8.413758 6.059084 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990468 4.822310 0.000000 39 H 3.172058 4.712606 2.411791 0.000000 40 H 4.930491 6.132248 6.056358 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300607 42 H 6.420143 7.187045 4.508410 5.357732 4.702289 43 H 6.815458 5.592494 6.667502 8.347240 9.355077 44 H 7.266482 8.339001 3.662842 4.660634 7.154873 45 H 8.032685 6.783828 7.431912 9.306715 11.177766 46 H 5.499964 4.866948 4.470342 6.054641 9.518161 47 H 9.758750 8.563462 8.810110 10.753469 13.285546 48 H 7.825658 7.159826 6.524702 8.119434 11.945089 41 42 43 44 45 41 H 0.000000 42 H 6.242888 0.000000 43 H 10.485528 7.610378 0.000000 44 H 5.806688 4.167878 9.291142 0.000000 45 H 11.654252 9.146134 2.249351 10.006714 0.000000 46 H 8.509530 8.080161 4.798975 7.538689 4.298494 47 H 13.207004 11.060129 4.700285 11.197274 2.451451 48 H 10.551822 10.217237 6.348167 9.072566 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741420 0.0622866 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2529243429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2315 1854. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3445 3170. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000443 -0.000003151 -0.000002025 2 9 0.000000303 -0.000002309 -0.000000784 3 9 -0.000000145 0.000001436 -0.000000231 4 8 -0.000000197 0.000001528 0.000000626 5 7 0.000000140 -0.000001042 0.000002810 6 7 0.000000120 -0.000000197 -0.000001316 7 7 -0.000000235 0.000000383 0.000003817 8 7 -0.000000011 -0.000001019 0.000005123 9 7 -0.000000297 0.000002413 0.000000003 10 6 -0.000000005 0.000000106 0.000000019 11 6 0.000000146 -0.000000419 -0.000001680 12 6 0.000000092 -0.000001311 0.000001300 13 6 -0.000000021 0.000000413 0.000000067 14 6 -0.000000041 0.000001089 -0.000002828 15 6 0.000000194 -0.000001057 -0.000001694 16 6 0.000000128 -0.000000783 -0.000000387 17 6 -0.000000300 0.000002009 0.000000264 18 6 0.000000219 -0.000001225 -0.000001468 19 6 0.000000039 -0.000000465 -0.000000544 20 6 -0.000000273 0.000002356 0.000000272 21 6 0.000000044 -0.000001869 0.000003841 22 6 0.000000391 -0.000002790 -0.000001902 23 6 -0.000000123 0.000001100 -0.000000154 24 6 0.000000056 -0.000000460 -0.000001168 25 6 -0.000000252 0.000000218 0.000005187 26 6 0.000000206 -0.000001364 -0.000001277 27 6 -0.000000130 0.000001197 -0.000000670 28 6 0.000000121 -0.000000655 -0.000000972 29 6 -0.000000259 0.000001971 -0.000000458 30 6 -0.000000125 0.000001013 -0.000000505 31 6 -0.000000116 0.000001824 -0.000000297 32 1 0.000000211 -0.000001342 -0.000002128 33 1 0.000000140 -0.000001509 0.000001427 34 1 0.000000247 -0.000002527 0.000000918 35 1 -0.000000148 0.000002082 -0.000002452 36 1 -0.000000100 0.000001574 -0.000002924 37 1 0.000000067 0.000000715 -0.000004101 38 1 -0.000000254 0.000001518 0.000001812 39 1 -0.000000377 0.000002954 0.000000647 40 1 0.000000205 -0.000001440 -0.000000833 41 1 -0.000000434 0.000003577 0.000000544 42 1 0.000000201 -0.000003064 0.000003504 43 1 0.000000495 -0.000003812 -0.000002037 44 1 -0.000000358 0.000001168 0.000006105 45 1 0.000000365 -0.000002665 -0.000001606 46 1 -0.000000207 0.000001924 -0.000000653 47 1 0.000000206 -0.000001351 -0.000001074 48 1 -0.000000371 0.000003256 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006105 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000023 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= 4.87D-11 DEPred=-2.65D-11 R=-1.84D+00 Trust test=-1.84D+00 RLast= 9.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-7.75162859D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80644 0.19356 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53602 0.00000 -0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 -0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 -0.00000 0.00000 0.00000 1.86956 A3 2.09797 0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 -0.00000 0.00000 0.00000 1.92018 A19 1.89867 0.00000 -0.00000 0.00000 -0.00000 1.89867 A20 1.87149 0.00000 -0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 -0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 -0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 0.00000 0.00000 1.90527 A27 2.14809 -0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 -0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 0.00000 -0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 0.00000 0.00000 -0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 0.00000 -0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 0.00000 -0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 -0.00000 0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 0.00000 -0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 -0.00000 0.00000 0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06822 -0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00000 -0.00000 -0.01046 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 -0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24660 D32 -2.98884 -0.00000 0.00000 -0.00001 -0.00001 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00001 -0.00001 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82350 D35 1.22424 -0.00000 0.00000 -0.00001 -0.00001 1.22424 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00001 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00000 -2.94038 D38 -0.89264 0.00000 0.00000 -0.00001 -0.00001 -0.89264 D39 1.15748 -0.00000 -0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 -0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98932 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92720 0.00000 0.00000 -0.00001 -0.00001 1.92719 D64 -1.24573 -0.00000 0.00000 -0.00001 -0.00001 -1.24574 D65 -2.17264 0.00000 0.00000 -0.00001 -0.00001 -2.17265 D66 0.93761 -0.00000 0.00000 -0.00001 -0.00001 0.93760 D67 -0.11050 0.00000 0.00000 -0.00001 -0.00001 -0.11051 D68 2.99976 -0.00000 0.00000 -0.00001 -0.00001 2.99975 D69 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 0.00000 -0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13868 D87 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12049 0.00000 0.00001 0.00001 0.00002 -3.12048 D90 0.02142 0.00000 0.00001 0.00001 0.00001 0.02144 D91 0.01999 0.00000 0.00001 0.00001 0.00002 0.02000 D92 -3.12128 0.00000 0.00001 0.00000 0.00001 -3.12127 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13991 D105 3.14126 0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00063 0.00000 -0.00000 0.00000 -0.00000 0.00063 D107 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 -0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.417377D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713794 2.562432 2 9 0 -3.569248 -1.143946 1.731357 3 9 0 -7.010174 -1.112395 -1.438990 4 8 0 -0.873665 0.291256 -1.258022 5 7 0 -2.131458 2.040659 0.731676 6 7 0 1.550469 -1.017447 0.229479 7 7 0 -1.824186 2.743499 -0.380985 8 7 0 -3.485724 3.761331 0.752616 9 7 0 8.661922 0.927584 -1.671004 10 6 0 -1.561455 -0.209443 -0.138603 11 6 0 -0.886588 -1.561876 0.255943 12 6 0 -1.438695 0.801554 1.026227 13 6 0 -3.038260 -0.457418 -0.476341 14 6 0 -0.805195 -2.513055 -0.941168 15 6 0 0.478581 -1.382899 0.865913 16 6 0 -3.968997 -0.908056 0.461435 17 6 0 -3.519365 -0.241680 -1.770111 18 6 0 2.652343 -0.968161 1.054884 19 6 0 -5.304112 -1.135602 0.170117 20 6 0 -4.850931 -0.455925 -2.113843 21 6 0 -3.122949 2.659242 1.391435 22 6 0 2.404350 -1.315422 2.360724 23 6 0 -5.722300 -0.899865 -1.131286 24 6 0 3.949163 -0.565487 0.491109 25 6 0 -2.666631 3.762961 -0.324969 26 6 0 5.113467 -0.519745 1.274015 27 6 0 4.034969 -0.215359 -0.865022 28 6 0 6.325600 -0.137030 0.724144 29 6 0 5.242150 0.168973 -1.426812 30 6 0 6.397465 0.210550 -0.633507 31 6 0 7.645507 0.605733 -1.205345 32 1 0 -1.526747 -2.011915 1.020668 33 1 0 -0.380790 1.026754 1.183407 34 1 0 -1.859957 0.400841 1.948000 35 1 0 -0.152252 -2.099679 -1.711236 36 1 0 -1.796762 -2.677406 -1.370557 37 1 0 -0.403623 -3.479066 -0.624219 38 1 0 -1.072800 1.246446 -1.314461 39 1 0 -2.815689 0.097119 -2.521988 40 1 0 -5.988984 -1.484002 0.933933 41 1 0 -5.210751 -0.284950 -3.122154 42 1 0 -3.536279 2.282172 2.316557 43 1 0 3.087458 -1.360527 3.196795 44 1 0 -2.681023 4.529527 -1.087726 45 1 0 5.079894 -0.786052 2.325151 46 1 0 3.137050 -0.249051 -1.471430 47 1 0 7.218688 -0.105839 1.339003 48 1 0 5.296467 0.437705 -2.476463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610610 4.273448 6.297596 0.000000 5 N 5.075417 3.634324 6.201242 2.932806 0.000000 6 N 2.562361 5.336960 8.722236 3.130781 4.812567 7 N 5.930098 4.755991 6.548416 2.772397 1.351449 8 N 7.155956 5.002665 6.401413 4.786120 2.189792 9 N 9.352614 12.863468 15.806009 9.565715 11.113454 10 C 3.861228 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672122 2.970090 6.386068 2.407791 1.449849 13 C 5.017568 2.372172 4.139056 2.420126 2.919244 14 C 3.916348 4.081279 6.380551 2.822984 5.029283 15 C 1.749924 4.146205 7.840102 3.023651 4.307095 16 C 5.229516 1.352089 3.591953 3.738444 3.484895 17 C 6.259358 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260728 9.980203 4.400955 5.660585 19 C 6.536792 2.333944 2.345295 4.868713 4.524347 20 C 7.405311 4.111162 2.355570 4.136345 4.661056 21 C 5.958787 3.844342 6.111224 4.205504 1.342007 22 C 1.711966 6.009108 10.154423 5.140245 5.872872 23 C 7.497864 3.590255 1.341071 4.994406 5.001145 24 C 3.979086 7.641945 11.141429 5.201263 6.619956 25 C 7.072236 5.396381 6.623934 4.017219 2.090271 26 C 4.702263 8.717128 12.437616 6.550930 7.703164 27 C 4.977246 8.088732 11.096364 4.950334 6.757506 28 C 6.077375 9.996818 13.545233 7.479427 8.732938 29 C 6.294723 9.451906 12.319152 6.119366 7.907742 30 C 6.767011 10.332600 13.496806 7.298347 8.829244 31 C 8.191564 11.724177 14.757898 8.525138 10.069762 32 H 2.767124 2.330292 6.076761 3.305078 4.107621 33 H 3.270278 3.895953 7.443229 2.597010 2.072897 34 H 3.416089 2.314082 6.347150 3.356093 2.059650 35 H 4.385222 4.943757 6.933970 2.538190 5.198795 36 H 4.784487 3.887811 5.443676 3.110904 5.176054 37 H 3.821724 4.585053 7.064807 3.852008 5.940642 38 H 5.207871 4.606868 6.389995 0.977358 2.436844 39 H 6.469667 4.494334 4.497723 2.325243 3.851213 40 H 6.938362 2.570340 2.609920 5.841463 5.229211 41 H 8.360997 5.195092 2.599159 4.755767 5.453669 42 H 5.866385 3.475893 6.139639 4.881688 2.131596 43 H 2.446067 6.819542 11.113696 6.185813 6.699400 44 H 8.005367 6.397223 7.120128 4.610693 3.131567 45 H 4.432919 8.676886 12.666689 7.031685 7.907785 46 H 4.909958 7.485527 10.183937 4.052568 6.152530 47 H 6.775320 10.844868 14.532409 8.508138 9.612571 48 H 7.118627 9.940235 12.447191 6.290992 8.248375 6 7 8 9 10 6 N 0.000000 7 N 5.089762 0.000000 8 N 6.962301 2.254271 0.000000 9 N 7.613655 10.720082 12.707059 0.000000 10 C 3.236112 2.974499 4.501570 10.399929 0.000000 11 C 2.497268 4.452080 5.944638 10.054082 1.562109 12 C 3.588687 2.428991 3.609082 10.455305 1.547260 13 C 4.676350 3.424754 4.416832 11.842285 1.535094 14 C 3.025956 5.383633 7.030082 10.099355 2.553951 15 C 1.299056 4.887192 6.495510 8.873632 2.558866 16 C 5.525420 4.317839 4.703352 12.940517 2.577666 17 C 5.504852 3.703323 4.731743 12.237678 2.548779 18 C 1.377625 5.989780 7.754697 6.865810 4.444790 19 C 6.855856 5.240326 5.256025 14.237155 3.867889 20 C 6.839911 4.732895 5.278790 13.590710 3.844864 21 C 6.058797 2.198944 1.324499 12.298795 3.606748 22 C 2.315191 6.470883 7.940554 7.774517 4.816371 23 C 7.399910 5.388167 5.502555 14.509883 4.332982 24 C 2.454883 6.711296 8.606235 5.395748 5.557896 25 C 6.398722 1.323689 1.353553 11.755309 4.127486 26 C 3.746160 7.843393 9.620060 4.833160 6.829814 27 C 2.830904 6.581705 8.659771 4.833696 5.643375 28 C 4.880748 8.714228 10.557466 3.511202 7.934431 29 C 4.216563 7.593092 9.686626 3.511404 6.934820 30 C 5.074061 8.606693 10.592772 2.591969 7.985345 31 C 6.468611 9.742931 11.734382 1.163411 9.304332 32 H 3.329294 4.966595 6.102444 10.940508 2.143366 33 H 2.969596 2.734580 4.159821 9.483045 2.160987 34 H 4.073802 3.303558 3.919815 11.139327 2.194416 35 H 2.799438 5.293515 7.178721 9.319635 2.834082 36 H 4.064423 5.510555 6.986973 11.066630 2.768379 37 H 3.256814 6.387290 7.988640 10.134023 3.502403 38 H 3.793482 1.917583 4.052117 9.746467 1.934177 39 H 5.279788 3.545462 4.959680 11.539038 2.710647 40 H 7.586651 6.078348 5.814870 15.074830 4.730523 41 H 7.581827 5.306066 5.861907 14.000969 4.714302 42 H 6.412362 3.228129 2.153226 12.904715 4.016950 43 H 3.359316 7.332652 8.684132 7.746326 5.836288 44 H 7.099963 2.103223 2.150471 11.915394 4.961059 45 H 4.111233 8.212627 9.824529 5.633536 7.107045 46 H 2.449645 5.895616 8.055475 5.652301 4.884050 47 H 5.847288 9.635905 11.396635 3.494429 8.904210 48 H 4.844801 7.772478 9.929769 3.495001 7.274303 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527006 2.530085 0.000000 14 C 1.531157 3.906225 3.070551 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814834 4.491105 17 C 3.574818 3.638273 1.397084 3.634970 4.922862 18 C 3.676253 4.457500 5.915106 4.280829 2.221027 19 C 4.438874 4.407601 2.451923 4.834520 5.829651 20 C 4.749214 4.804648 2.442783 4.687742 6.175915 21 C 4.910039 2.533988 3.634464 6.129084 5.439310 22 C 3.914219 4.586007 6.197347 4.757940 2.438770 23 C 5.074128 5.089102 2.797996 5.178459 6.532461 24 C 4.942932 5.584278 7.054907 5.333700 3.585188 25 C 5.644457 3.479007 4.239413 6.575181 6.147392 26 C 6.174395 6.688651 8.337763 6.626528 4.732203 27 C 5.224116 5.879790 7.088035 5.358395 4.123976 28 C 7.366481 7.826651 9.445935 7.698506 5.979959 29 C 6.587028 7.145016 8.358287 6.633213 5.509672 30 C 7.549175 8.031775 9.460645 7.706556 6.310351 31 C 8.923594 9.356334 10.761256 9.011715 7.720725 32 H 1.094141 2.814852 2.634800 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150203 2.577935 34 H 2.768170 1.089816 2.828858 4.236815 3.133912 35 H 2.167550 4.191156 3.542743 1.090972 2.748348 36 H 2.172171 4.239805 2.696161 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787454 3.751569 39 H 3.767040 3.870680 2.131130 3.654323 4.951821 40 H 5.147833 5.092879 3.427757 5.607728 6.468713 41 H 5.633868 5.711214 3.427796 5.397228 7.034108 42 H 5.103303 2.873507 3.943813 6.408260 5.626386 43 H 4.947948 5.465530 7.199442 5.796879 3.498535 44 H 6.490811 4.462057 5.036966 7.289593 6.982591 45 H 6.362581 6.833718 8.594231 6.948789 4.863917 46 H 4.571322 5.317847 6.258440 4.576919 3.717020 47 H 8.305935 8.710423 10.422287 8.681968 6.876317 48 H 7.049435 7.600239 8.617970 6.949417 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648153 6.826299 0.000000 19 C 1.385344 2.783685 8.007249 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782368 4.309045 6.828274 4.544219 4.997715 22 C 6.662791 7.301172 1.373794 8.015702 8.567356 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925622 7.810049 1.470282 9.276377 9.178204 25 C 4.912533 4.341975 7.251138 5.585457 5.076439 26 C 9.127005 9.158046 2.511219 10.493990 10.524775 27 C 8.142653 7.608407 2.482821 9.441229 8.976450 28 C 10.326771 10.156554 3.780606 11.685645 11.535627 29 C 9.464180 8.777850 3.762843 10.745965 10.135719 30 C 10.483974 9.991992 4.273869 11.806136 11.364947 31 C 11.830740 11.211220 5.702409 13.138371 12.574317 32 H 2.737852 3.859107 4.307596 3.969868 4.826641 33 H 4.140044 4.492533 3.632644 5.471896 5.749118 34 H 2.893291 4.121992 4.799238 4.169380 5.116497 35 H 4.550605 3.846177 4.098475 5.568716 4.994158 36 H 3.347446 3.009944 5.347786 4.129448 3.849078 37 H 4.527762 4.636980 4.296854 5.489771 5.580046 38 H 4.022890 2.899624 4.939127 5.077610 4.220349 39 H 3.352806 1.084095 6.620288 3.867722 2.148173 40 H 2.152978 3.867071 8.657555 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715680 4.803226 7.103206 4.406089 5.371586 43 H 7.581588 8.340988 2.220599 8.923554 9.593706 44 H 5.798800 4.892125 7.953625 6.368395 5.533186 45 H 9.239630 9.540167 2.745860 10.611030 10.882782 46 H 7.393656 6.663117 2.671015 8.644875 8.016441 47 H 11.250687 11.179930 4.655730 12.619320 12.558679 48 H 9.812805 8.870141 4.630147 11.038658 10.193123 21 22 23 24 25 21 C 0.000000 22 C 6.876664 0.000000 23 C 5.078187 8.854900 0.000000 24 C 7.824591 2.538565 9.812296 0.000000 25 C 2.091044 7.662751 5.632868 7.947966 0.000000 26 C 8.829399 3.025451 11.106025 1.403795 9.023760 27 C 8.036836 3.778160 9.784873 1.403225 7.812178 28 C 9.876208 4.409445 12.213780 2.425971 9.857524 29 C 9.171633 4.960037 11.020387 2.426864 8.756690 30 C 10.036672 5.219097 12.180702 2.803779 9.740260 31 C 11.265870 6.624003 13.452530 4.232337 10.820505 32 H 4.950256 4.211220 4.844608 5.688424 6.038151 33 H 3.198082 3.824770 6.131998 4.665082 3.871317 34 H 2.646750 4.615215 5.107987 6.066481 4.137748 35 H 6.410845 4.871563 5.727245 4.901598 6.527969 36 H 6.153631 5.781591 4.315872 6.398566 6.582420 37 H 7.009737 4.634215 5.932767 5.355337 7.593267 38 H 3.677088 5.671043 5.124261 5.635894 3.138827 39 H 4.687618 7.285942 3.372894 7.435120 4.276389 40 H 5.058649 8.515410 2.162745 9.990321 6.336678 41 H 5.779245 9.439999 2.145544 9.850807 5.539167 42 H 1.081145 6.945193 5.176067 8.214211 3.150664 43 H 7.614921 1.080595 9.826308 2.948790 8.471274 44 H 3.136799 8.480345 6.223308 8.509480 1.081494 45 H 8.945866 2.727643 11.342280 2.165852 9.366179 46 H 7.472734 4.044676 8.889732 2.147374 7.147959 47 H 10.705040 5.068023 13.198559 3.408812 10.745043 48 H 9.527982 5.902218 11.180868 3.410001 8.893660 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810520 6.141345 8.078518 7.520931 8.394568 33 H 5.708478 5.023727 6.822094 6.258313 7.064850 34 H 7.066143 6.560713 8.294002 7.866578 8.653636 35 H 6.255853 4.669000 7.193443 5.858946 7.028332 36 H 7.707173 6.350302 8.764362 7.592847 8.719455 37 H 6.542106 5.514605 7.633461 6.769572 7.737451 38 H 6.934662 5.331809 7.797836 6.407197 7.572427 39 H 8.812586 7.055119 9.703368 8.132241 9.405394 40 H 11.149433 10.262813 12.389807 11.594991 12.599702 41 H 11.223676 9.517502 12.161549 10.599216 11.882322 42 H 9.151816 8.583933 10.278374 9.774418 10.567581 43 H 2.916969 4.325221 4.253999 5.325393 5.300532 44 H 9.582642 8.226062 10.304313 9.050198 10.063738 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384798 3.251647 0.000000 34 H 10.016957 2.606217 1.778850 0.000000 35 H 8.269233 3.059450 4.266822 4.749617 0.000000 36 H 9.998137 2.496746 4.716833 4.526855 1.776020 37 H 9.044987 2.473781 4.854940 4.877592 1.774120 38 H 8.742500 4.034329 2.601248 3.460971 3.493049 39 H 10.555987 4.319699 4.530221 4.581098 3.546426 40 H 13.958612 4.494194 6.149632 4.650788 6.437656 41 H 13.028847 5.806658 6.602042 6.115930 5.556289 42 H 11.842575 4.914950 3.580114 2.546624 6.846559 43 H 6.634819 5.143026 4.667074 5.398039 5.927126 44 H 11.047498 6.969085 4.766397 5.189974 7.122487 45 H 4.580813 6.844861 5.865911 7.050709 6.737462 46 H 4.596482 5.573979 4.588140 6.089741 3.781777 47 H 2.676233 8.956399 7.684988 9.113144 8.222536 48 H 2.676185 8.049025 6.780330 8.413777 6.059078 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990474 4.822312 0.000000 39 H 3.172065 4.712609 2.411791 0.000000 40 H 4.930478 6.132241 6.056359 4.951074 0.000000 41 H 4.521865 6.288922 4.768183 2.498499 4.300607 42 H 6.420136 7.187042 4.508409 5.357726 4.702284 43 H 6.815459 5.592495 6.667495 8.347236 9.355084 44 H 7.266484 8.339002 3.662842 4.660631 7.154875 45 H 8.032676 6.783810 7.431923 9.306717 11.177777 46 H 5.499963 4.866942 4.470346 6.054635 9.518160 47 H 9.758740 8.563441 8.810126 10.753472 13.285556 48 H 7.825653 7.159813 6.524713 8.119430 11.945090 41 42 43 44 45 41 H 0.000000 42 H 6.242881 0.000000 43 H 10.485526 7.610385 0.000000 44 H 5.806687 4.167878 9.291137 0.000000 45 H 11.654254 9.146175 2.249352 10.006745 0.000000 46 H 8.509522 8.080177 4.798975 7.538700 4.298493 47 H 13.207004 11.060177 4.700286 11.197317 2.451452 48 H 10.551814 10.217265 6.348166 9.072593 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741422 0.0622865 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2524191475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2267. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2472 690. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2821 2622. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000447 -0.000003137 -0.000002119 2 9 0.000000300 -0.000002315 -0.000000776 3 9 -0.000000129 0.000001430 -0.000000215 4 8 -0.000000185 0.000001396 0.000000554 5 7 0.000000060 -0.000001137 0.000002958 6 7 0.000000173 -0.000000288 -0.000001378 7 7 -0.000000143 0.000000383 0.000003648 8 7 -0.000000014 -0.000001142 0.000005169 9 7 -0.000000295 0.000002415 -0.000000005 10 6 0.000000047 0.000000067 0.000000111 11 6 0.000000030 -0.000000348 -0.000001663 12 6 0.000000108 -0.000001360 0.000001323 13 6 -0.000000020 0.000000462 -0.000000063 14 6 -0.000000012 0.000001088 -0.000002890 15 6 0.000000213 -0.000001067 -0.000001630 16 6 -0.000000012 -0.000000804 -0.000000301 17 6 -0.000000284 0.000001983 0.000000264 18 6 0.000000084 -0.000001165 -0.000001470 19 6 0.000000113 -0.000000463 -0.000000512 20 6 -0.000000351 0.000002339 0.000000307 21 6 0.000000003 -0.000001754 0.000003892 22 6 0.000000462 -0.000002840 -0.000001895 23 6 -0.000000102 0.000001151 -0.000000214 24 6 0.000000126 -0.000000466 -0.000001071 25 6 -0.000000290 0.000000285 0.000005268 26 6 0.000000130 -0.000001373 -0.000001295 27 6 -0.000000150 0.000001220 -0.000000749 28 6 0.000000060 -0.000000659 -0.000000803 29 6 -0.000000296 0.000001947 -0.000000518 30 6 -0.000000126 0.000001040 -0.000000580 31 6 -0.000000080 0.000001826 -0.000000308 32 1 0.000000245 -0.000001361 -0.000002129 33 1 0.000000133 -0.000001483 0.000001442 34 1 0.000000261 -0.000002501 0.000000877 35 1 -0.000000153 0.000002077 -0.000002446 36 1 -0.000000078 0.000001590 -0.000002902 37 1 0.000000056 0.000000743 -0.000004094 38 1 -0.000000259 0.000001586 0.000001812 39 1 -0.000000341 0.000002949 0.000000650 40 1 0.000000202 -0.000001437 -0.000000836 41 1 -0.000000438 0.000003586 0.000000520 42 1 0.000000254 -0.000003029 0.000003424 43 1 0.000000546 -0.000003826 -0.000001971 44 1 -0.000000348 0.000001182 0.000006059 45 1 0.000000392 -0.000002634 -0.000001588 46 1 -0.000000177 0.000001923 -0.000000644 47 1 0.000000215 -0.000001339 -0.000001057 48 1 -0.000000375 0.000003255 -0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006059 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000032 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= -3.91D-11 DEPred=-2.42D-12 R= 1.62D+01 Trust test= 1.62D+01 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.69093995D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33758 0.66242 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 -0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 -0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 -0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 -0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 -0.00000 0.00000 -0.00000 2.06763 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 -0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 -0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 -0.00000 0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 -0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 -0.00000 0.00000 1.56321 A2 1.86956 -0.00000 -0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 -0.00000 0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 -0.00000 0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 0.00000 1.79182 A9 1.87346 -0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 -0.00000 0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 0.00000 1.92571 A15 1.94263 0.00000 -0.00000 0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 0.00000 0.00000 -0.00000 0.00000 1.85446 A18 1.92018 0.00000 -0.00000 0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 -0.00000 0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 -0.00000 0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 -0.00000 0.00000 -0.00000 1.94532 A26 1.90527 0.00000 -0.00000 0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 -0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 -0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 -0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 -0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 -0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 -0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 -0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 0.00000 2.07161 A66 2.00193 0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 -0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 -0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 -0.00000 0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 -0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 -0.00000 0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 0.00000 0.00000 -0.00000 0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 -0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 -0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 -0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 -0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 -0.00000 0.00000 -2.06823 D15 -0.01046 0.00000 0.00000 -0.00000 0.00000 -0.01046 D16 -0.00372 0.00000 0.00000 -0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 -0.00000 0.00000 -3.13848 D18 -3.11543 0.00000 -0.00000 0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 -0.00000 0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 -0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 -0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 -0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 -0.00000 0.00000 -0.92453 D31 1.24660 0.00000 0.00000 -0.00000 0.00000 1.24660 D32 -2.98885 0.00000 0.00000 -0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 -0.00000 0.00000 -2.99463 D34 -0.82350 0.00000 0.00000 -0.00000 0.00000 -0.82350 D35 1.22424 -0.00000 0.00000 -0.00000 0.00000 1.22424 D36 1.17167 0.00000 0.00000 -0.00000 0.00000 1.17167 D37 -2.94038 0.00000 0.00000 -0.00000 0.00000 -2.94038 D38 -0.89264 -0.00000 0.00000 -0.00000 0.00000 -0.89264 D39 1.15748 0.00000 -0.00000 -0.00000 -0.00000 1.15747 D40 -0.92716 0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 -0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 -0.00000 0.00000 1.12354 D51 -2.01309 -0.00000 0.00000 -0.00000 0.00000 -2.01309 D52 -0.98932 0.00000 0.00000 -0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 -0.00000 0.00000 2.15723 D54 1.12786 -0.00000 0.00000 -0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 -0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 -0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 -0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 -0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 -0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 -0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 -0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 -0.00000 0.00000 -1.02574 D63 1.92719 -0.00000 0.00001 -0.00000 0.00000 1.92720 D64 -1.24574 0.00000 0.00001 -0.00000 0.00000 -1.24573 D65 -2.17265 -0.00000 0.00001 -0.00000 0.00000 -2.17265 D66 0.93760 0.00000 0.00001 -0.00000 0.00000 0.93760 D67 -0.11051 -0.00000 0.00001 -0.00000 0.00000 -0.11050 D68 2.99975 0.00000 0.00001 -0.00000 0.00000 2.99975 D69 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 -0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 -0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 -0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 -0.00000 0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D86 3.13868 -0.00000 -0.00000 0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D89 -3.12048 -0.00000 -0.00001 0.00000 -0.00001 -3.12049 D90 0.02144 -0.00000 -0.00001 0.00000 -0.00001 0.02143 D91 0.02000 -0.00000 -0.00001 0.00000 -0.00001 0.01999 D92 -3.12127 -0.00000 -0.00001 -0.00000 -0.00001 -3.12128 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D101 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D102 0.00200 -0.00000 -0.00000 -0.00000 -0.00000 0.00200 D103 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 -3.13991 -0.00000 -0.00000 0.00000 -0.00000 -3.13991 D105 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D107 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00003 D108 -3.14065 0.00000 0.00000 -0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 -0.00000 0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 -0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.336093D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713807 2.562428 2 9 0 -3.569246 -1.143943 1.731359 3 9 0 -7.010178 -1.112386 -1.438982 4 8 0 -0.873666 0.291249 -1.258027 5 7 0 -2.131451 2.040657 0.731673 6 7 0 1.550467 -1.017451 0.229477 7 7 0 -1.824180 2.743495 -0.380989 8 7 0 -3.485711 3.761334 0.752616 9 7 0 8.661917 0.927601 -1.670997 10 6 0 -1.561454 -0.209447 -0.138605 11 6 0 -0.886589 -1.561881 0.255940 12 6 0 -1.438690 0.801551 1.026223 13 6 0 -3.038261 -0.457419 -0.476341 14 6 0 -0.805198 -2.513059 -0.941172 15 6 0 0.478580 -1.382906 0.865910 16 6 0 -3.968997 -0.908054 0.461438 17 6 0 -3.519368 -0.241681 -1.770110 18 6 0 2.652342 -0.968166 1.054882 19 6 0 -5.304114 -1.135596 0.170122 20 6 0 -4.850935 -0.455922 -2.113839 21 6 0 -3.122938 2.659244 1.391435 22 6 0 2.404349 -1.315433 2.360721 23 6 0 -5.722303 -0.899859 -1.131280 24 6 0 3.949160 -0.565487 0.491109 25 6 0 -2.666621 3.762960 -0.324972 26 6 0 5.113461 -0.519735 1.274019 27 6 0 4.034969 -0.215365 -0.865022 28 6 0 6.325594 -0.137016 0.724149 29 6 0 5.242149 0.168972 -1.426811 30 6 0 6.397462 0.210558 -0.633503 31 6 0 7.645503 0.605746 -1.205340 32 1 0 -1.526749 -2.011920 1.020665 33 1 0 -0.380784 1.026748 1.183402 34 1 0 -1.859952 0.400839 1.947998 35 1 0 -0.152253 -2.099684 -1.711239 36 1 0 -1.796765 -2.677408 -1.370561 37 1 0 -0.403628 -3.479071 -0.624223 38 1 0 -1.072799 1.246440 -1.314466 39 1 0 -2.815692 0.097115 -2.521988 40 1 0 -5.988985 -1.483994 0.933940 41 1 0 -5.210756 -0.284948 -3.122150 42 1 0 -3.536266 2.282176 2.316558 43 1 0 3.087457 -1.360541 3.196792 44 1 0 -2.681013 4.529526 -1.087729 45 1 0 5.079888 -0.786037 2.325156 46 1 0 3.137051 -0.249063 -1.471433 47 1 0 7.218680 -0.105817 1.339011 48 1 0 5.296467 0.437699 -2.476464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610613 4.273448 6.297596 0.000000 5 N 5.075420 3.634323 6.201242 2.932806 0.000000 6 N 2.562361 5.336958 8.722237 3.130780 4.812561 7 N 5.930102 4.755991 6.548415 2.772396 1.351449 8 N 7.155959 5.002666 6.401415 4.786120 2.189792 9 N 9.352613 12.863463 15.806010 9.565711 11.113438 10 C 3.861230 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369705 2.392980 3.841130 12 C 3.672125 2.970090 6.386068 2.407791 1.449849 13 C 5.017569 2.372172 4.139056 2.420126 2.919244 14 C 3.916346 4.081282 6.380554 2.822982 5.029282 15 C 1.749924 4.146203 7.840102 3.023652 4.307094 16 C 5.229515 1.352089 3.591953 3.738444 3.484895 17 C 6.259358 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260725 9.980202 4.400955 5.660579 19 C 6.536791 2.333944 2.345295 4.868713 4.524347 20 C 7.405310 4.111162 2.355570 4.136345 4.661056 21 C 5.958789 3.844343 6.111226 4.205504 1.342007 22 C 1.711966 6.009105 10.154422 5.140247 5.872871 23 C 7.497863 3.590255 1.341071 4.994405 5.001145 24 C 3.979085 7.641941 11.141429 5.201262 6.619946 25 C 7.072240 5.396381 6.623934 4.017219 2.090271 26 C 4.702263 8.717122 12.437614 6.550927 7.703149 27 C 4.977246 8.088729 11.096366 4.950334 6.757499 28 C 6.077374 9.996811 13.545231 7.479423 8.732921 29 C 6.294723 9.451903 12.319154 6.119365 7.907733 30 C 6.767011 10.332595 13.496806 7.298345 8.829231 31 C 8.191564 11.724172 14.757898 8.525135 10.069747 32 H 2.767123 2.330293 6.076760 3.305078 4.107622 33 H 3.270282 3.895953 7.443229 2.597011 2.072897 34 H 3.416091 2.314082 6.347150 3.356093 2.059650 35 H 4.385220 4.943760 6.933975 2.538188 5.198794 36 H 4.784486 3.887816 5.443680 3.110901 5.176054 37 H 3.821721 4.585055 7.064809 3.852007 5.940642 38 H 5.207875 4.606868 6.389995 0.977358 2.436844 39 H 6.469668 4.494334 4.497723 2.325242 3.851214 40 H 6.938360 2.570340 2.609920 5.841463 5.229211 41 H 8.360997 5.195092 2.599159 4.755766 5.453670 42 H 5.866387 3.475895 6.139642 4.881689 2.131596 43 H 2.446067 6.819539 11.113695 6.185815 6.699399 44 H 8.005371 6.397223 7.120128 4.610693 3.131567 45 H 4.432918 8.676878 12.666686 7.031682 7.907768 46 H 4.909958 7.485527 10.183940 4.052571 6.152529 47 H 6.775320 10.844860 14.532406 8.508133 9.612552 48 H 7.118627 9.940234 12.447194 6.290992 8.248368 6 7 8 9 10 6 N 0.000000 7 N 5.089757 0.000000 8 N 6.962295 2.254271 0.000000 9 N 7.613656 10.720067 12.707037 0.000000 10 C 3.236110 2.974499 4.501571 10.399924 0.000000 11 C 2.497268 4.452080 5.944639 10.054083 1.562109 12 C 3.588681 2.428991 3.609082 10.455293 1.547260 13 C 4.676349 3.424753 4.416834 11.842283 1.535094 14 C 3.025958 5.383632 7.030083 10.099359 2.553951 15 C 1.299056 4.887192 6.495509 8.873632 2.558866 16 C 5.525419 4.317839 4.703353 12.940514 2.577666 17 C 5.504852 3.703323 4.731745 12.237677 2.548779 18 C 1.377625 5.989775 7.754690 6.865810 4.444788 19 C 6.855856 5.240326 5.256026 14.237153 3.867889 20 C 6.839912 4.732894 5.278793 13.590711 3.844864 21 C 6.058791 2.198944 1.324499 12.298776 3.606749 22 C 2.315191 6.470883 7.940551 7.774517 4.816371 23 C 7.399910 5.388166 5.502557 14.509882 4.332982 24 C 2.454883 6.711287 8.606223 5.395748 5.557893 25 C 6.398717 1.323689 1.353553 11.755289 4.127486 26 C 3.746160 7.843379 9.620040 4.833160 6.829809 27 C 2.830904 6.581699 8.659763 4.833696 5.643374 28 C 4.880748 8.714212 10.557444 3.511202 7.934426 29 C 4.216563 7.593084 9.686615 3.511404 6.934818 30 C 5.074061 8.606679 10.592754 2.591969 7.985341 31 C 6.468611 9.742916 11.734361 1.163411 9.304328 32 H 3.329295 4.966595 6.102445 10.940509 2.143366 33 H 2.969588 2.734581 4.159820 9.483031 2.160987 34 H 4.073797 3.303558 3.919816 11.139315 2.194416 35 H 2.799439 5.293514 7.178722 9.319639 2.834082 36 H 4.064424 5.510553 6.986975 11.066634 2.768378 37 H 3.256818 6.387289 7.988641 10.134032 3.502403 38 H 3.793480 1.917583 4.052118 9.746460 1.934177 39 H 5.279788 3.545462 4.959683 11.539038 2.710647 40 H 7.586651 6.078347 5.814871 15.074827 4.730523 41 H 7.581828 5.306065 5.861910 14.000971 4.714302 42 H 6.412356 3.228129 2.153226 12.904695 4.016951 43 H 3.359316 7.332653 8.684131 7.746326 5.836289 44 H 7.099958 2.103223 2.150471 11.915373 4.961059 45 H 4.111233 8.212610 9.824507 5.633537 7.107039 46 H 2.449645 5.895616 8.055473 5.652301 4.884051 47 H 5.847288 9.635886 11.396609 3.494429 8.904204 48 H 4.844801 7.772472 9.929761 3.495001 7.274302 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070553 0.000000 15 C 1.505916 2.910923 3.876381 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814837 4.491105 17 C 3.574818 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457495 5.915105 4.280830 2.221027 19 C 4.438874 4.407601 2.451923 4.834523 5.829650 20 C 4.749214 4.804648 2.442783 4.687744 6.175915 21 C 4.910040 2.533988 3.634466 6.129085 5.439309 22 C 3.914219 4.586006 6.197347 4.757940 2.438770 23 C 5.074128 5.089101 2.797995 5.178462 6.532461 24 C 4.942932 5.584270 7.054905 5.333703 3.585188 25 C 5.644457 3.479007 4.239413 6.575181 6.147391 26 C 6.174395 6.688639 8.337759 6.626533 4.732203 27 C 5.224117 5.879785 7.088035 5.358397 4.123976 28 C 7.366481 7.826638 9.445931 7.698511 5.979959 29 C 6.587028 7.145009 8.358286 6.633215 5.509672 30 C 7.549175 8.031764 9.460643 7.706560 6.310351 31 C 8.923595 9.356323 10.761253 9.011719 7.720725 32 H 1.094141 2.814853 2.634799 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150202 2.577933 34 H 2.768170 1.089816 2.828858 4.236816 3.133910 35 H 2.167550 4.191155 3.542746 1.090972 2.748348 36 H 2.172171 4.239805 2.696163 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718951 38 H 3.222967 2.410525 2.732879 3.787452 3.751570 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147834 5.092878 3.427757 5.607732 6.468712 41 H 5.633868 5.711214 3.427796 5.397230 7.034108 42 H 5.103304 2.873507 3.943815 6.408262 5.626384 43 H 4.947948 5.465530 7.199441 5.796879 3.498536 44 H 6.490811 4.462057 5.036967 7.289592 6.982591 45 H 6.362581 6.833705 8.594226 6.948794 4.863917 46 H 4.571322 5.317846 6.258442 4.576918 3.717020 47 H 8.305935 8.710408 10.422282 8.681974 6.876317 48 H 7.049435 7.600233 8.617971 6.949418 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648151 6.826299 0.000000 19 C 1.385344 2.783685 8.007247 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782369 4.309047 6.828267 4.544220 4.997717 22 C 6.662790 7.301173 1.373794 8.015700 8.567356 23 C 2.368734 2.386258 8.655555 1.387120 1.386285 24 C 7.925619 7.810049 1.470282 9.276375 9.178204 25 C 4.912534 4.341976 7.251132 5.585458 5.076440 26 C 9.127000 9.158044 2.511219 10.493986 10.524773 27 C 8.142652 7.608408 2.482821 9.441229 8.976452 28 C 10.326767 10.156552 3.780605 11.685641 11.535626 29 C 9.464179 8.777851 3.762843 10.745964 10.135721 30 C 10.483971 9.991992 4.273869 11.806134 11.364947 31 C 11.830737 11.211219 5.702409 13.138369 12.574318 32 H 2.737852 3.859106 4.307596 3.969868 4.826640 33 H 4.140044 4.492533 3.632637 5.471896 5.749118 34 H 2.893291 4.121992 4.799231 4.169380 5.116497 35 H 4.550609 3.846180 4.098476 5.568721 4.994162 36 H 3.347451 3.009944 5.347787 4.129453 3.849080 37 H 4.527764 4.636980 4.296858 5.489774 5.580047 38 H 4.022890 2.899623 4.939126 5.077610 4.220349 39 H 3.352806 1.084095 6.620288 3.867722 2.148173 40 H 2.152978 3.867071 8.657553 1.083442 3.411898 41 H 3.843479 2.165798 8.929877 3.401673 1.084156 42 H 3.715682 4.803229 7.103198 4.406092 5.371589 43 H 7.581586 8.340989 2.220599 8.923552 9.593706 44 H 5.798801 4.892126 7.953620 6.368395 5.533187 45 H 9.239624 9.540164 2.745860 10.611025 10.882780 46 H 7.393658 6.663120 2.671015 8.644877 8.016445 47 H 11.250681 11.179927 4.655730 12.619315 12.558676 48 H 9.812805 8.870143 4.630147 11.038659 10.193126 21 22 23 24 25 21 C 0.000000 22 C 6.876661 0.000000 23 C 5.078189 8.854899 0.000000 24 C 7.824580 2.538565 9.812296 0.000000 25 C 2.091044 7.662751 5.632868 7.947956 0.000000 26 C 8.829381 3.025450 11.106023 1.403794 9.023743 27 C 8.036828 3.778160 9.784875 1.403225 7.812171 28 C 9.876188 4.409444 12.213777 2.425971 9.857504 29 C 9.171622 4.960037 11.020388 2.426864 8.756680 30 C 10.036655 5.219097 12.180702 2.803779 9.740244 31 C 11.265851 6.624003 13.452530 4.232337 10.820487 32 H 4.950258 4.211220 4.844607 5.688424 6.038152 33 H 3.198082 3.824769 6.131997 4.665072 3.871317 34 H 2.646750 4.615213 5.107986 6.066473 4.137748 35 H 6.410846 4.871562 5.727249 4.901600 6.527969 36 H 6.153633 5.781591 4.315876 6.398568 6.582419 37 H 7.009738 4.634216 5.932769 5.355343 7.593267 38 H 3.677088 5.671045 5.124260 5.635890 3.138827 39 H 4.687620 7.285943 3.372894 7.435121 4.276391 40 H 5.058650 8.515408 2.162745 9.990319 6.336678 41 H 5.779247 9.440000 2.145544 9.850808 5.539168 42 H 1.081145 6.945189 5.176070 8.214199 3.150664 43 H 7.614919 1.080595 9.826307 2.948790 8.471274 44 H 3.136799 8.480344 6.223308 8.509470 1.081494 45 H 8.945845 2.727643 11.342276 2.165853 9.366159 46 H 7.472732 4.044676 8.889735 2.147374 7.147959 47 H 10.705016 5.068022 13.198556 3.408812 10.745020 48 H 9.527974 5.902218 11.180871 3.410001 8.893652 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141346 8.078519 7.520931 8.394569 33 H 5.708464 5.023719 6.822079 6.258304 7.064837 34 H 7.066130 6.560707 8.293989 7.866571 8.653625 35 H 6.255857 4.669001 7.193447 5.858948 7.028335 36 H 7.707177 6.350303 8.764366 7.592849 8.719458 37 H 6.542115 5.514608 7.633470 6.769576 7.737459 38 H 6.934656 5.331807 7.797828 6.407194 7.572421 39 H 8.812585 7.055121 9.703367 8.132243 9.405395 40 H 11.149429 10.262813 12.389803 11.594991 12.599700 41 H 11.223676 9.517505 12.161549 10.599219 11.882324 42 H 9.151797 8.583925 10.278353 9.774407 10.567564 43 H 2.916968 4.325221 4.253998 5.325393 5.300532 44 H 9.582626 8.226055 10.304294 9.050188 10.063722 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384784 3.251649 0.000000 34 H 10.016945 2.606219 1.778850 0.000000 35 H 8.269237 3.059450 4.266819 4.749617 0.000000 36 H 9.998141 2.496746 4.716832 4.526857 1.776020 37 H 9.044995 2.473780 4.854940 4.877592 1.774120 38 H 8.742493 4.034329 2.601248 3.460971 3.493048 39 H 10.555987 4.319698 4.530222 4.581098 3.546428 40 H 13.958610 4.494194 6.149632 4.650788 6.437661 41 H 13.028849 5.806656 6.602042 6.115930 5.556293 42 H 11.842557 4.914953 3.580113 2.546625 6.846561 43 H 6.634819 5.143026 4.667074 5.398037 5.927125 44 H 11.047479 6.969086 4.766397 5.189974 7.122486 45 H 4.580813 6.844862 5.865895 7.050695 6.737466 46 H 4.596482 5.573979 4.588138 6.089739 3.781775 47 H 2.676233 8.956400 7.684970 9.113129 8.222541 48 H 2.676185 8.049026 6.780323 8.413771 6.059079 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990471 4.822311 0.000000 39 H 3.172062 4.712608 2.411791 0.000000 40 H 4.930483 6.132244 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300607 42 H 6.420139 7.187043 4.508410 5.357728 4.702287 43 H 6.815458 5.592495 6.667498 8.347237 9.355081 44 H 7.266483 8.339001 3.662841 4.660633 7.154875 45 H 8.032681 6.783820 7.431915 9.306715 11.177771 46 H 5.499961 4.866942 4.470348 6.054639 9.518162 47 H 9.758745 8.563452 8.810117 10.753470 13.285551 48 H 7.825654 7.159816 6.524711 8.119433 11.945090 41 42 43 44 45 41 H 0.000000 42 H 6.242884 0.000000 43 H 10.485527 7.610382 0.000000 44 H 5.806688 4.167878 9.291138 0.000000 45 H 11.654252 9.146153 2.249351 10.006726 0.000000 46 H 8.509527 8.080174 4.798975 7.538701 4.298493 47 H 13.207003 11.060153 4.700285 11.197294 2.451451 48 H 10.551819 10.217257 6.348166 9.072586 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741421 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2526201863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3025 2457. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3528 232. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000444 -0.000003131 -0.000002096 2 9 0.000000302 -0.000002311 -0.000000777 3 9 -0.000000147 0.000001429 -0.000000228 4 8 -0.000000200 0.000001460 0.000000603 5 7 0.000000062 -0.000001040 0.000002899 6 7 0.000000100 -0.000000258 -0.000001357 7 7 -0.000000159 0.000000372 0.000003753 8 7 -0.000000047 -0.000001111 0.000005199 9 7 -0.000000273 0.000002408 -0.000000013 10 6 0.000000016 0.000000083 0.000000078 11 6 0.000000096 -0.000000382 -0.000001680 12 6 0.000000111 -0.000001344 0.000001316 13 6 -0.000000030 0.000000436 -0.000000007 14 6 -0.000000024 0.000001094 -0.000002862 15 6 0.000000183 -0.000001063 -0.000001654 16 6 0.000000070 -0.000000786 -0.000000376 17 6 -0.000000268 0.000002000 0.000000296 18 6 0.000000169 -0.000001201 -0.000001469 19 6 0.000000077 -0.000000470 -0.000000526 20 6 -0.000000311 0.000002350 0.000000281 21 6 0.000000034 -0.000001842 0.000003864 22 6 0.000000412 -0.000002815 -0.000001859 23 6 -0.000000117 0.000001116 -0.000000168 24 6 0.000000102 -0.000000453 -0.000001125 25 6 -0.000000244 0.000000247 0.000005185 26 6 0.000000207 -0.000001357 -0.000001283 27 6 -0.000000118 0.000001219 -0.000000743 28 6 0.000000103 -0.000000632 -0.000000977 29 6 -0.000000195 0.000001961 -0.000000444 30 6 -0.000000081 0.000001038 -0.000000562 31 6 -0.000000256 0.000001785 -0.000000230 32 1 0.000000234 -0.000001350 -0.000002129 33 1 0.000000126 -0.000001495 0.000001435 34 1 0.000000260 -0.000002506 0.000000884 35 1 -0.000000158 0.000002073 -0.000002442 36 1 -0.000000083 0.000001582 -0.000002911 37 1 0.000000061 0.000000729 -0.000004100 38 1 -0.000000251 0.000001556 0.000001802 39 1 -0.000000363 0.000002956 0.000000651 40 1 0.000000205 -0.000001442 -0.000000837 41 1 -0.000000439 0.000003584 0.000000527 42 1 0.000000233 -0.000003038 0.000003438 43 1 0.000000526 -0.000003816 -0.000001999 44 1 -0.000000355 0.000001194 0.000006067 45 1 0.000000376 -0.000002658 -0.000001589 46 1 -0.000000204 0.000001929 -0.000000648 47 1 0.000000196 -0.000001358 -0.000001070 48 1 -0.000000383 0.000003253 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 RMS 0.000001643 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 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= 1.36D-12 DEPred=-3.34D-12 R=-4.09D-01 Trust test=-4.09D-01 RLast= 2.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-3.65213220D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621602D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 -0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 0.00000 0.00000 1.90527 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 -0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 -0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 -0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 -0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 -0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72556 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 -0.00000 -0.00000 -3.11946 D13 2.12778 -0.00000 0.00000 -0.00001 -0.00001 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00001 -0.00001 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00001 -0.00001 -0.01047 D16 -0.00372 0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24660 D32 -2.98885 -0.00000 0.00000 -0.00001 -0.00001 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82351 D35 1.22424 -0.00000 0.00000 -0.00001 -0.00001 1.22423 D36 1.17167 -0.00000 0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89264 -0.00000 0.00000 -0.00000 -0.00000 -0.89265 D39 1.15747 -0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92720 -0.00000 0.00000 -0.00001 -0.00001 1.92719 D64 -1.24573 -0.00000 0.00000 -0.00001 -0.00001 -1.24575 D65 -2.17265 -0.00000 0.00000 -0.00001 -0.00001 -2.17266 D66 0.93760 -0.00000 0.00000 -0.00001 -0.00001 0.93759 D67 -0.11050 -0.00000 0.00000 -0.00001 -0.00001 -0.11052 D68 2.99975 -0.00000 0.00000 -0.00001 -0.00001 2.99974 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12049 0.00000 0.00000 0.00000 0.00000 -3.12048 D90 0.02143 0.00000 0.00000 0.00000 0.00000 0.02143 D91 0.01999 0.00000 0.00000 0.00000 0.00000 0.02000 D92 -3.12128 -0.00000 0.00000 0.00000 0.00000 -3.12128 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D108 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D113 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 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 0.000016 0.000004 NO Predicted change in Energy=-1.720327D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751644 -1.713779 2.562435 2 9 0 -3.569250 -1.143954 1.731353 3 9 0 -7.010169 -1.112400 -1.439001 4 8 0 -0.873665 0.291264 -1.258016 5 7 0 -2.131466 2.040659 0.731684 6 7 0 1.550471 -1.017445 0.229478 7 7 0 -1.824192 2.743504 -0.380973 8 7 0 -3.485738 3.761326 0.752624 9 7 0 8.661929 0.927559 -1.671014 10 6 0 -1.561456 -0.209439 -0.138599 11 6 0 -0.886586 -1.561871 0.255944 12 6 0 -1.438701 0.801555 1.026233 13 6 0 -3.038260 -0.457416 -0.476342 14 6 0 -0.805192 -2.513048 -0.941169 15 6 0 0.478583 -1.382893 0.865913 16 6 0 -3.968997 -0.908060 0.461432 17 6 0 -3.519362 -0.241675 -1.770112 18 6 0 2.652345 -0.968155 1.054883 19 6 0 -5.304111 -1.135609 0.170109 20 6 0 -4.850927 -0.455921 -2.113847 21 6 0 -3.122963 2.659236 1.391441 22 6 0 2.404351 -1.315409 2.360725 23 6 0 -5.722297 -0.899868 -1.131294 24 6 0 3.949165 -0.565486 0.491107 25 6 0 -2.666641 3.762962 -0.324957 26 6 0 5.113467 -0.519734 1.274016 27 6 0 4.034975 -0.215374 -0.865027 28 6 0 6.325601 -0.137025 0.724142 29 6 0 5.242157 0.168952 -1.426820 30 6 0 6.397470 0.210538 -0.633512 31 6 0 7.645513 0.605714 -1.205353 32 1 0 -1.526744 -2.011913 1.020668 33 1 0 -0.380796 1.026757 1.183417 34 1 0 -1.859964 0.400839 1.948005 35 1 0 -0.152250 -2.099669 -1.711236 36 1 0 -1.796759 -2.677401 -1.370557 37 1 0 -0.403617 -3.479058 -0.624222 38 1 0 -1.072801 1.246455 -1.314452 39 1 0 -2.815686 0.097129 -2.521985 40 1 0 -5.988984 -1.484014 0.933923 41 1 0 -5.210746 -0.284944 -3.122158 42 1 0 -3.536296 2.282162 2.316560 43 1 0 3.087459 -1.360510 3.196796 44 1 0 -2.681032 4.529531 -1.087712 45 1 0 5.079892 -0.786027 2.325155 46 1 0 3.137057 -0.249073 -1.471438 47 1 0 7.218688 -0.105826 1.339004 48 1 0 5.296476 0.437671 -2.476474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753222 4.678896 0.000000 4 O 4.610604 4.273448 6.297596 0.000000 5 N 5.075409 3.634325 6.201242 2.932806 0.000000 6 N 2.562361 5.336964 8.722236 3.130781 4.812575 7 N 5.930089 4.755993 6.548418 2.772397 1.351449 8 N 7.155949 5.002665 6.401409 4.786118 2.189792 9 N 9.352613 12.863476 15.806010 9.565720 11.113476 10 C 3.861224 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392980 3.841130 12 C 3.672115 2.970091 6.386068 2.407791 1.449849 13 C 5.017567 2.372172 4.139056 2.420126 2.919243 14 C 3.916352 4.081276 6.380548 2.822985 5.029282 15 C 1.749924 4.146207 7.840102 3.023648 4.307096 16 C 5.229517 1.352089 3.591953 3.738444 3.484896 17 C 6.259357 3.616193 3.612967 2.746995 3.659820 18 C 2.537978 6.260732 9.980203 4.400953 5.660589 19 C 6.536794 2.333944 2.345295 4.868713 4.524347 20 C 7.405311 4.111162 2.355570 4.136345 4.661054 21 C 5.958780 3.844342 6.111220 4.205503 1.342007 22 C 1.711966 6.009111 10.154424 5.140240 5.872870 23 C 7.497866 3.590255 1.341071 4.994405 5.001144 24 C 3.979086 7.641950 11.141429 5.201263 6.619965 25 C 7.072227 5.396382 6.623933 4.017219 2.090271 26 C 4.702262 8.717132 12.437615 6.550927 7.703168 27 C 4.977246 8.088739 11.096365 4.950340 6.757527 28 C 6.077374 9.996823 13.545232 7.479426 8.732946 29 C 6.294723 9.451914 12.319152 6.119373 7.907765 30 C 6.767011 10.332606 13.496806 7.298351 8.829262 31 C 8.191564 11.724185 14.757898 8.525142 10.069782 32 H 2.767125 2.330292 6.076763 3.305078 4.107620 33 H 3.270268 3.895954 7.443229 2.597010 2.072897 34 H 3.416084 2.314083 6.347150 3.356093 2.059650 35 H 4.385225 4.943754 6.933965 2.538190 5.198795 36 H 4.784490 3.887806 5.443672 3.110907 5.176054 37 H 3.821730 4.585050 7.064805 3.852009 5.940642 38 H 5.207863 4.606869 6.389996 0.977358 2.436843 39 H 6.469664 4.494334 4.497723 2.325243 3.851211 40 H 6.938365 2.570340 2.609920 5.841463 5.229212 41 H 8.360997 5.195092 2.599159 4.755767 5.453668 42 H 5.866381 3.475891 6.139633 4.881687 2.131596 43 H 2.446067 6.819545 11.113698 6.185807 6.699396 44 H 8.005358 6.397225 7.120128 4.610692 3.131567 45 H 4.432918 8.676888 12.666688 7.031679 7.907781 46 H 4.909958 7.485535 10.183938 4.052580 6.152557 47 H 6.775320 10.844872 14.532408 8.508135 9.612576 48 H 7.118627 9.940244 12.447192 6.291003 8.248405 6 7 8 9 10 6 N 0.000000 7 N 5.089768 0.000000 8 N 6.962309 2.254271 0.000000 9 N 7.613656 10.720103 12.707088 0.000000 10 C 3.236115 2.974500 4.501569 10.399936 0.000000 11 C 2.497268 4.452081 5.944638 10.054082 1.562109 12 C 3.588695 2.428991 3.609082 10.455322 1.547260 13 C 4.676352 3.424755 4.416829 11.842290 1.535094 14 C 3.025953 5.383634 7.030080 10.099348 2.553951 15 C 1.299056 4.887192 6.495511 8.873632 2.558866 16 C 5.525423 4.317841 4.703350 12.940523 2.577666 17 C 5.504851 3.703323 4.731738 12.237680 2.548779 18 C 1.377625 5.989781 7.754703 6.865810 4.444791 19 C 6.855858 5.240328 5.256023 14.237159 3.867889 20 C 6.839911 4.732895 5.278785 13.590710 3.844864 21 C 6.058806 2.198944 1.324499 12.298822 3.606747 22 C 2.315191 6.470877 7.940553 7.774517 4.816369 23 C 7.399910 5.388168 5.502551 14.509884 4.332982 24 C 2.454883 6.711303 8.606246 5.395748 5.557899 25 C 6.398728 1.323689 1.353553 11.755334 4.127485 26 C 3.746160 7.843393 9.620065 4.833160 6.829814 27 C 2.830905 6.581725 8.659796 4.833696 5.643383 28 C 4.880748 8.714233 10.557477 3.511202 7.934433 29 C 4.216564 7.593116 9.686655 3.511404 6.934828 30 C 5.074061 8.606708 10.592794 2.591969 7.985350 31 C 6.468611 9.742950 11.734408 1.163411 9.304339 32 H 3.329294 4.966595 6.102442 10.940508 2.143366 33 H 2.969606 2.734579 4.159821 9.483064 2.160987 34 H 4.073811 3.303558 3.919815 11.139344 2.194416 35 H 2.799435 5.293516 7.178720 9.319629 2.834081 36 H 4.064420 5.510557 6.986970 11.066624 2.768379 37 H 3.256809 6.387291 7.988639 10.134011 3.502403 38 H 3.793484 1.917584 4.052116 9.746477 1.934177 39 H 5.279787 3.545461 4.959675 11.539039 2.710647 40 H 7.586653 6.078350 5.814868 15.074834 4.730523 41 H 7.581825 5.306066 5.861901 14.000968 4.714302 42 H 6.412372 3.228129 2.153226 12.904743 4.016948 43 H 3.359316 7.332645 8.684130 7.746326 5.836286 44 H 7.099968 2.103223 2.150471 11.915419 4.961059 45 H 4.111232 8.212618 9.824526 5.633537 7.107042 46 H 2.449646 5.895644 8.055505 5.652301 4.884061 47 H 5.847288 9.635906 11.396642 3.494429 8.904210 48 H 4.844801 7.772510 9.929806 3.495001 7.274314 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070550 0.000000 15 C 1.505916 2.910926 3.876382 2.488147 0.000000 16 C 3.157681 3.105509 1.395984 3.814831 4.491106 17 C 3.574819 3.638273 1.397084 3.634969 4.922862 18 C 3.676253 4.457505 5.915107 4.280827 2.221027 19 C 4.438873 4.407601 2.451923 4.834517 5.829652 20 C 4.749214 4.804648 2.442783 4.687741 6.175915 21 C 4.910039 2.533988 3.634461 6.129082 5.439312 22 C 3.914219 4.586006 6.197347 4.757942 2.438770 23 C 5.074128 5.089101 2.797996 5.178457 6.532461 24 C 4.942932 5.584287 7.054909 5.333697 3.585188 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174395 6.688655 8.337762 6.626528 4.732203 27 C 5.224117 5.879808 7.088040 5.358388 4.123977 28 C 7.366481 7.826658 9.445936 7.698504 5.979959 29 C 6.587028 7.145035 8.358292 6.633205 5.509673 30 C 7.549175 8.031789 9.460648 7.706550 6.310351 31 C 8.923594 9.356350 10.761260 9.011709 7.720725 32 H 1.094141 2.814851 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577936 34 H 2.768170 1.089816 2.828858 4.236815 3.133915 35 H 2.167550 4.191157 3.542741 1.090972 2.748348 36 H 2.172171 4.239805 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718950 38 H 3.222967 2.410524 2.732880 3.787455 3.751567 39 H 3.767041 3.870679 2.131130 3.654324 4.951820 40 H 5.147833 5.092879 3.427757 5.607725 6.468714 41 H 5.633869 5.711213 3.427796 5.397228 7.034107 42 H 5.103302 2.873507 3.943809 6.408257 5.626388 43 H 4.947948 5.465527 7.199441 5.796881 3.498536 44 H 6.490811 4.462057 5.036966 7.289593 6.982590 45 H 6.362581 6.833716 8.594228 6.948791 4.863917 46 H 4.571322 5.317870 6.258447 4.576909 3.717021 47 H 8.305935 8.710427 10.422287 8.681967 6.876317 48 H 7.049435 7.600262 8.617977 6.949407 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648155 6.826298 0.000000 19 C 1.385344 2.783685 8.007251 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782366 4.309041 6.828281 4.544216 4.997710 22 C 6.662793 7.301171 1.373794 8.015704 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925625 7.810049 1.470282 9.276379 9.178203 25 C 4.912534 4.341972 7.251141 5.585458 5.076437 26 C 9.127006 9.158044 2.511219 10.493991 10.524773 27 C 8.142658 7.608409 2.482821 9.441233 8.976451 28 C 10.326774 10.156553 3.780605 11.685646 11.535626 29 C 9.464186 8.777852 3.762843 10.745969 10.135720 30 C 10.483979 9.991993 4.273869 11.806139 11.364946 31 C 11.830745 11.211221 5.702409 13.138374 12.574317 32 H 2.737853 3.859109 4.307596 3.969870 4.826644 33 H 4.140044 4.492533 3.632650 5.471896 5.749118 34 H 2.893291 4.121992 4.799244 4.169380 5.116497 35 H 4.550602 3.846174 4.098474 5.568712 4.994154 36 H 3.347442 3.009945 5.347785 4.129443 3.849077 37 H 4.527760 4.636980 4.296852 5.489769 5.580046 38 H 4.022890 2.899624 4.939126 5.077611 4.220350 39 H 3.352806 1.084095 6.620285 3.867723 2.148173 40 H 2.152978 3.867071 8.657558 1.083442 3.411898 41 H 3.843479 2.165798 8.929874 3.401673 1.084156 42 H 3.715676 4.803220 7.103215 4.406084 5.371579 43 H 7.581590 8.340987 2.220599 8.923557 9.593706 44 H 5.798801 4.892124 7.953627 6.368396 5.533185 45 H 9.239630 9.540163 2.745860 10.611030 10.882779 46 H 7.393663 6.663121 2.671015 8.644880 8.016444 47 H 11.250689 11.179927 4.655730 12.619321 12.558676 48 H 9.812812 8.870145 4.630147 11.038662 10.193125 21 22 23 24 25 21 C 0.000000 22 C 6.876664 0.000000 23 C 5.078183 8.854901 0.000000 24 C 7.824604 2.538564 9.812297 0.000000 25 C 2.091044 7.662747 5.632867 7.947975 0.000000 26 C 8.829406 3.025450 11.106025 1.403794 9.023762 27 C 8.036859 3.778160 9.784875 1.403225 7.812201 28 C 9.876220 4.409444 12.213780 2.425971 9.857531 29 C 9.171660 4.960037 11.020388 2.426864 8.756717 30 C 10.036693 5.219097 12.180703 2.803779 9.740279 31 C 11.265894 6.624003 13.452532 4.232337 10.820528 32 H 4.950255 4.211220 4.844610 5.688424 6.038150 33 H 3.198083 3.824767 6.131997 4.665093 3.871317 34 H 2.646750 4.615217 5.107987 6.066491 4.137748 35 H 6.410844 4.871564 5.727240 4.901595 6.527969 36 H 6.153628 5.781593 4.315868 6.398564 6.582420 37 H 7.009736 4.634218 5.932765 5.355331 7.593267 38 H 3.677087 5.671037 5.124261 5.635895 3.138827 39 H 4.687613 7.285939 3.372894 7.435118 4.276386 40 H 5.058647 8.515413 2.162745 9.990324 6.336679 41 H 5.779239 9.439998 2.145544 9.850805 5.539165 42 H 1.081145 6.945195 5.176061 8.214225 3.150664 43 H 7.614920 1.080595 9.826309 2.948789 8.471268 44 H 3.136799 8.480339 6.223308 8.509487 1.081494 45 H 8.945865 2.727642 11.342279 2.165852 9.366172 46 H 7.472763 4.044676 8.889734 2.147374 7.147989 47 H 10.705048 5.068022 13.198559 3.408812 10.745046 48 H 9.528015 5.902218 11.180871 3.410001 8.893695 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810520 6.141345 8.078518 7.520930 8.394568 33 H 5.708483 5.023749 6.822103 6.258336 7.064867 34 H 7.066149 6.560730 8.294011 7.866597 8.653651 35 H 6.255853 4.668992 7.193441 5.858938 7.028327 36 H 7.707173 6.350296 8.764360 7.592840 8.719450 37 H 6.542104 5.514592 7.633456 6.769557 7.737441 38 H 6.934659 5.331820 7.797836 6.407210 7.572434 39 H 8.812582 7.055120 9.703365 8.132243 9.405394 40 H 11.149435 10.262817 12.389810 11.594996 12.599706 41 H 11.223673 9.517501 12.161546 10.599216 11.882320 42 H 9.151825 8.583957 10.278388 9.774445 10.567604 43 H 2.916968 4.325221 4.253998 5.325393 5.300531 44 H 9.582643 8.226084 10.304319 9.050225 10.063757 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794766 0.000000 33 H 8.384817 3.251646 0.000000 34 H 10.016973 2.606216 1.778850 0.000000 35 H 8.269228 3.059450 4.266824 4.749618 0.000000 36 H 9.998132 2.496746 4.716834 4.526854 1.776020 37 H 9.044976 2.473781 4.854941 4.877592 1.774120 38 H 8.742509 4.034329 2.601247 3.460971 3.493050 39 H 10.555987 4.319702 4.530221 4.581097 3.546424 40 H 13.958617 4.494195 6.149633 4.650788 6.437652 41 H 13.028845 5.806660 6.602041 6.115929 5.556286 42 H 11.842601 4.914948 3.580116 2.546624 6.846557 43 H 6.634819 5.143027 4.667069 5.398039 5.927128 44 H 11.047521 6.969085 4.766396 5.189974 7.122486 45 H 4.580813 6.844861 5.865908 7.050709 6.737464 46 H 4.596482 5.573978 4.588168 6.089761 3.781765 47 H 2.676233 8.956399 7.684993 9.113151 8.222536 48 H 2.676185 8.049025 6.780358 8.413799 6.059067 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990477 4.822313 0.000000 39 H 3.172068 4.712610 2.411790 0.000000 40 H 4.930472 6.132238 6.056360 4.951074 0.000000 41 H 4.521865 6.288922 4.768183 2.498499 4.300606 42 H 6.420131 7.187039 4.508408 5.357720 4.702280 43 H 6.815460 5.592499 6.667488 8.347232 9.355087 44 H 7.266485 8.339001 3.662841 4.660629 7.154877 45 H 8.032678 6.783813 7.431915 9.306712 11.177778 46 H 5.499954 4.866924 4.470364 6.054639 9.518164 47 H 9.758739 8.563439 8.810124 10.753468 13.285559 48 H 7.825644 7.159795 6.524731 8.119434 11.945095 41 42 43 44 45 41 H 0.000000 42 H 6.242874 0.000000 43 H 10.485525 7.610387 0.000000 44 H 5.806685 4.167878 9.291129 0.000000 45 H 11.654250 9.146177 2.249351 10.006736 0.000000 46 H 8.509523 8.080205 4.798975 7.538731 4.298493 47 H 13.207001 11.060188 4.700285 11.197318 2.451451 48 H 10.551815 10.217298 6.348166 9.072630 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741424 0.0622864 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2522395166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3505. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2246 2055. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3505. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000437 -0.000003144 -0.000002130 2 9 0.000000318 -0.000002309 -0.000000738 3 9 -0.000000139 0.000001441 -0.000000215 4 8 -0.000000180 0.000001421 0.000000552 5 7 -0.000000021 -0.000001071 0.000003044 6 7 0.000000129 -0.000000215 -0.000001385 7 7 -0.000000147 0.000000380 0.000003628 8 7 -0.000000006 -0.000001165 0.000005273 9 7 -0.000000243 0.000002433 -0.000000025 10 6 0.000000040 0.000000036 0.000000149 11 6 0.000000048 -0.000000332 -0.000001692 12 6 0.000000121 -0.000001394 0.000001316 13 6 -0.000000028 0.000000451 -0.000000057 14 6 -0.000000012 0.000001090 -0.000002879 15 6 0.000000198 -0.000001094 -0.000001598 16 6 0.000000003 -0.000000794 -0.000000396 17 6 -0.000000260 0.000001986 0.000000306 18 6 0.000000118 -0.000001207 -0.000001466 19 6 0.000000088 -0.000000454 -0.000000524 20 6 -0.000000341 0.000002338 0.000000290 21 6 0.000000042 -0.000001784 0.000003837 22 6 0.000000423 -0.000002844 -0.000001842 23 6 -0.000000108 0.000001130 -0.000000168 24 6 0.000000115 -0.000000463 -0.000001129 25 6 -0.000000268 0.000000291 0.000005173 26 6 0.000000239 -0.000001362 -0.000001267 27 6 -0.000000110 0.000001233 -0.000000807 28 6 0.000000105 -0.000000612 -0.000001038 29 6 -0.000000135 0.000001961 -0.000000389 30 6 -0.000000008 0.000001082 -0.000000599 31 6 -0.000000415 0.000001723 -0.000000156 32 1 0.000000245 -0.000001358 -0.000002130 33 1 0.000000123 -0.000001483 0.000001438 34 1 0.000000268 -0.000002493 0.000000861 35 1 -0.000000160 0.000002071 -0.000002435 36 1 -0.000000082 0.000001584 -0.000002909 37 1 0.000000058 0.000000729 -0.000004097 38 1 -0.000000255 0.000001584 0.000001809 39 1 -0.000000351 0.000002939 0.000000642 40 1 0.000000205 -0.000001430 -0.000000838 41 1 -0.000000439 0.000003583 0.000000514 42 1 0.000000263 -0.000003015 0.000003415 43 1 0.000000528 -0.000003829 -0.000001997 44 1 -0.000000355 0.000001188 0.000006057 45 1 0.000000386 -0.000002650 -0.000001582 46 1 -0.000000210 0.000001920 -0.000000638 47 1 0.000000176 -0.000001349 -0.000001058 48 1 -0.000000402 0.000003257 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006057 RMS 0.000001643 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 0.000000031 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 2.64D-11 DEPred=-1.72D-12 R=-1.53D+01 Trust test=-1.53D+01 RLast= 3.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.05479563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621602D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 0.00000 0.00000 0.00000 0.00000 1.90527 A27 2.14809 0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 -0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00001 0.00001 -0.98121 D11 1.10597 0.00000 0.00000 0.00001 0.00001 1.10597 D12 -3.11946 0.00000 0.00000 0.00001 0.00001 -3.11945 D13 2.12778 0.00000 0.00000 0.00001 0.00001 2.12779 D14 -2.06823 0.00000 0.00000 0.00001 0.00001 -2.06822 D15 -0.01047 0.00000 0.00000 0.00001 0.00001 -0.01046 D16 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00001 0.00001 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00001 0.00001 -0.92453 D31 1.24660 0.00000 0.00000 0.00001 0.00001 1.24661 D32 -2.98885 0.00000 0.00000 0.00001 0.00001 -2.98884 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82351 0.00000 0.00000 0.00001 0.00001 -0.82349 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22425 D36 1.17167 0.00000 0.00000 0.00001 0.00001 1.17168 D37 -2.94039 0.00000 0.00000 0.00001 0.00001 -2.94037 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89263 D39 1.15748 0.00000 0.00000 -0.00000 -0.00000 1.15747 D40 -0.92716 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09942 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92719 0.00000 0.00000 0.00003 0.00003 1.92721 D64 -1.24575 0.00000 0.00000 0.00003 0.00003 -1.24572 D65 -2.17266 0.00000 0.00000 0.00003 0.00003 -2.17263 D66 0.93759 0.00000 0.00000 0.00003 0.00003 0.93762 D67 -0.11052 0.00000 0.00000 0.00003 0.00003 -0.11049 D68 2.99974 0.00000 0.00000 0.00003 0.00003 2.99977 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00787 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 -0.00000 0.00000 -0.00001 -0.00001 -3.14055 D88 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12048 -0.00000 0.00000 0.00000 0.00000 -3.12048 D90 0.02143 -0.00000 0.00000 0.00000 0.00000 0.02143 D91 0.02000 -0.00000 0.00000 0.00000 0.00000 0.02000 D92 -3.12128 0.00000 0.00000 0.00001 0.00001 -3.12127 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00200 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D105 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D106 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D107 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-9.668491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751640 -1.713848 2.562420 2 9 0 -3.569241 -1.143927 1.731369 3 9 0 -7.010190 -1.112366 -1.438953 4 8 0 -0.873667 0.291225 -1.258042 5 7 0 -2.131426 2.040654 0.731654 6 7 0 1.550461 -1.017461 0.229477 7 7 0 -1.824159 2.743482 -0.381015 8 7 0 -3.485669 3.761345 0.752597 9 7 0 8.661897 0.927664 -1.670975 10 6 0 -1.561452 -0.209459 -0.138614 11 6 0 -0.886594 -1.561895 0.255936 12 6 0 -1.438674 0.801544 1.026208 13 6 0 -3.038263 -0.457423 -0.476339 14 6 0 -0.805208 -2.513077 -0.941173 15 6 0 0.478575 -1.382926 0.865906 16 6 0 -3.968997 -0.908043 0.461448 17 6 0 -3.519375 -0.241692 -1.770108 18 6 0 2.652336 -0.968183 1.054882 19 6 0 -5.304117 -1.135577 0.170141 20 6 0 -4.850945 -0.455925 -2.113828 21 6 0 -3.122902 2.659256 1.391421 22 6 0 2.404346 -1.315467 2.360716 23 6 0 -5.722311 -0.899847 -1.131261 24 6 0 3.949152 -0.565489 0.491113 25 6 0 -2.666589 3.762956 -0.324997 26 6 0 5.113455 -0.519748 1.274021 27 6 0 4.034956 -0.215339 -0.865012 28 6 0 6.325584 -0.137011 0.724156 29 6 0 5.242133 0.169014 -1.426796 30 6 0 6.397447 0.210589 -0.633489 31 6 0 7.645485 0.605795 -1.205321 32 1 0 -1.526756 -2.011929 1.020662 33 1 0 -0.380765 1.026735 1.183380 34 1 0 -1.859934 0.400842 1.947987 35 1 0 -0.152258 -2.099708 -1.711240 36 1 0 -1.796775 -2.677420 -1.370564 37 1 0 -0.403645 -3.479091 -0.624221 38 1 0 -1.072794 1.246417 -1.314486 39 1 0 -2.815700 0.097093 -2.521992 40 1 0 -5.988987 -1.483964 0.933965 41 1 0 -5.210771 -0.284955 -3.122138 42 1 0 -3.536225 2.282200 2.316551 43 1 0 3.087455 -1.360584 3.196786 44 1 0 -2.680980 4.529516 -1.087760 45 1 0 5.079885 -0.786070 2.325154 46 1 0 3.137037 -0.249029 -1.471420 47 1 0 7.218672 -0.105821 1.339017 48 1 0 5.296447 0.437763 -2.476443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753215 4.678896 0.000000 4 O 4.610626 4.273449 6.297596 0.000000 5 N 5.075437 3.634322 6.201242 2.932807 0.000000 6 N 2.562361 5.336950 8.722237 3.130778 4.812541 7 N 5.930122 4.755989 6.548414 2.772395 1.351449 8 N 7.155976 5.002667 6.401422 4.786122 2.189792 9 N 9.352613 12.863443 15.806007 9.565696 11.113379 10 C 3.861238 2.898497 5.674052 1.406006 2.478961 11 C 2.833155 3.090015 6.369706 2.392980 3.841130 12 C 3.672141 2.970089 6.386068 2.407791 1.449849 13 C 5.017572 2.372173 4.139056 2.420126 2.919245 14 C 3.916338 4.081291 6.380563 2.822978 5.029282 15 C 1.749923 4.146199 7.840101 3.023657 4.307092 16 C 5.229514 1.352089 3.591953 3.738444 3.484895 17 C 6.259361 3.616193 3.612967 2.746995 3.659825 18 C 2.537978 6.260714 9.980201 4.400957 5.660562 19 C 6.536787 2.333944 2.345295 4.868712 4.524346 20 C 7.405311 4.111162 2.355570 4.136345 4.661058 21 C 5.958805 3.844345 6.111232 4.205506 1.342007 22 C 1.711966 6.009097 10.154419 5.140257 5.872872 23 C 7.497861 3.590255 1.341071 4.994405 5.001145 24 C 3.979085 7.641928 11.141427 5.201258 6.619915 25 C 7.072259 5.396380 6.623936 4.017220 2.090271 26 C 4.702263 8.717109 12.437612 6.550928 7.703125 27 C 4.977246 8.088713 11.096365 4.950319 6.757449 28 C 6.077374 9.996796 13.545229 7.479419 8.732887 29 C 6.294723 9.451885 12.319152 6.119348 7.907675 30 C 6.767010 10.332577 13.496804 7.298334 8.829181 31 C 8.191563 11.724153 14.757895 8.525121 10.069692 32 H 2.767121 2.330296 6.076756 3.305077 4.107625 33 H 3.270304 3.895952 7.443229 2.597012 2.072898 34 H 3.416103 2.314080 6.347149 3.356093 2.059650 35 H 4.385212 4.943768 6.933990 2.538185 5.198793 36 H 4.784480 3.887830 5.443691 3.110891 5.176054 37 H 3.821708 4.585062 7.064815 3.852004 5.940641 38 H 5.207891 4.606868 6.389994 0.977358 2.436844 39 H 6.469673 4.494334 4.497723 2.325241 3.851217 40 H 6.938355 2.570340 2.609920 5.841463 5.229210 41 H 8.360998 5.195092 2.599159 4.755766 5.453672 42 H 5.866399 3.475899 6.139651 4.881692 2.131596 43 H 2.446068 6.819530 11.113691 6.185827 6.699404 44 H 8.005391 6.397222 7.120128 4.610692 3.131567 45 H 4.432919 8.676868 12.666684 7.031688 7.907757 46 H 4.909957 7.485510 10.183939 4.052548 6.152471 47 H 6.775320 10.844845 14.532404 8.508132 9.612522 48 H 7.118626 9.940214 12.447193 6.290968 8.248300 6 7 8 9 10 6 N 0.000000 7 N 5.089740 0.000000 8 N 6.962273 2.254271 0.000000 9 N 7.613654 10.720007 12.706959 0.000000 10 C 3.236103 2.974498 4.501573 10.399906 0.000000 11 C 2.497268 4.452079 5.944640 10.054082 1.562109 12 C 3.588662 2.428991 3.609082 10.455249 1.547260 13 C 4.676346 3.424752 4.416838 11.842270 1.535094 14 C 3.025965 5.383628 7.030086 10.099375 2.553950 15 C 1.299056 4.887192 6.495506 8.873631 2.558866 16 C 5.525415 4.317837 4.703357 12.940499 2.577667 17 C 5.504852 3.703323 4.731752 12.237671 2.548779 18 C 1.377625 5.989763 7.754671 6.865810 4.444784 19 C 6.855853 5.240323 5.256031 14.237142 3.867889 20 C 6.839913 4.732894 5.278801 13.590708 3.844865 21 C 6.058769 2.198944 1.324499 12.298705 3.606752 22 C 2.315191 6.470890 7.940551 7.774517 4.816374 23 C 7.399910 5.388164 5.502563 14.509877 4.332982 24 C 2.454883 6.711260 8.606186 5.395748 5.557884 25 C 6.398698 1.323689 1.353553 11.755217 4.127487 26 C 3.746160 7.843360 9.620009 4.833160 6.829802 27 C 2.830904 6.581649 8.659704 4.833696 5.643356 28 C 4.880747 8.714181 10.557400 3.511202 7.934416 29 C 4.216563 7.593025 9.686544 3.511404 6.934798 30 C 5.074060 8.606631 10.592690 2.591969 7.985325 31 C 6.468610 9.742861 11.734289 1.163411 9.304311 32 H 3.329296 4.966597 6.102450 10.940510 2.143366 33 H 2.969563 2.734582 4.159819 9.482979 2.160987 34 H 4.073777 3.303558 3.919816 11.139270 2.194416 35 H 2.799445 5.293510 7.178723 9.319653 2.834082 36 H 4.064429 5.510548 6.986979 11.066648 2.768376 37 H 3.256833 6.387287 7.988643 10.134063 3.502403 38 H 3.793473 1.917582 4.052118 9.746430 1.934177 39 H 5.279789 3.545463 4.959691 11.539034 2.710646 40 H 7.586647 6.078344 5.814874 15.074815 4.730523 41 H 7.581830 5.306066 5.861919 14.000973 4.714303 42 H 6.412333 3.228129 2.153225 12.904623 4.016955 43 H 3.359316 7.332664 8.684134 7.746326 5.836293 44 H 7.099941 2.103223 2.150471 11.915298 4.961059 45 H 4.111233 8.212607 9.824492 5.633536 7.107038 46 H 2.449644 5.895555 8.055407 5.652301 4.884029 47 H 5.847288 9.635861 11.396569 3.494429 8.904196 48 H 4.844800 7.772399 9.929676 3.495001 7.274278 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906224 3.070557 0.000000 15 C 1.505916 2.910920 3.876381 2.488147 0.000000 16 C 3.157683 3.105508 1.395984 3.814845 4.491102 17 C 3.574818 3.638274 1.397084 3.634972 4.922864 18 C 3.676253 4.457479 5.915102 4.280834 2.221027 19 C 4.438875 4.407600 2.451923 4.834533 5.829648 20 C 4.749214 4.804649 2.442783 4.687749 6.175916 21 C 4.910042 2.533988 3.634471 6.129089 5.439305 22 C 3.914220 4.586006 6.197347 4.757938 2.438770 23 C 5.074129 5.089101 2.797995 5.178470 6.532460 24 C 4.942932 5.584243 7.054899 5.333712 3.585188 25 C 5.644457 3.479007 4.239415 6.575180 6.147390 26 C 6.174396 6.688619 8.337754 6.626539 4.732203 27 C 5.224116 5.879744 7.088025 5.358412 4.123976 28 C 7.366481 7.826610 9.445924 7.698520 5.979959 29 C 6.587028 7.144964 8.358274 6.633232 5.509672 30 C 7.549175 8.031726 9.460632 7.706573 6.310350 31 C 8.923594 9.356281 10.761241 9.011734 7.720724 32 H 1.094140 2.814857 2.634797 2.149553 2.107356 33 H 2.795893 1.092971 3.466942 4.150198 2.577930 34 H 2.768170 1.089816 2.828858 4.236817 3.133904 35 H 2.167550 4.191152 3.542754 1.090972 2.748347 36 H 2.172171 4.239805 2.696167 1.092973 3.443070 37 H 2.164153 4.703089 4.011678 1.093112 2.718952 38 H 3.222967 2.410525 2.732879 3.787448 3.751574 39 H 3.767038 3.870681 2.131130 3.654320 4.951824 40 H 5.147835 5.092878 3.427757 5.607743 6.468710 41 H 5.633868 5.711215 3.427796 5.397233 7.034110 42 H 5.103307 2.873507 3.943822 6.408268 5.626379 43 H 4.947948 5.465533 7.199442 5.796876 3.498536 44 H 6.490811 4.462058 5.036968 7.289590 6.982591 45 H 6.362582 6.833695 8.594225 6.948796 4.863917 46 H 4.571322 5.317799 6.258429 4.576938 3.717019 47 H 8.305935 8.710384 10.422276 8.681981 6.876317 48 H 7.049435 7.600182 8.617956 6.949439 6.139877 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648145 6.826300 0.000000 19 C 1.385343 2.783685 8.007242 0.000000 20 C 2.759401 1.391805 8.161027 2.425656 0.000000 21 C 3.782374 4.309054 6.828246 4.544225 4.997725 22 C 6.662786 7.301176 1.373794 8.015696 8.567357 23 C 2.368734 2.386257 8.655554 1.387120 1.386284 24 C 7.925611 7.810048 1.470282 9.276368 9.178205 25 C 4.912534 4.341980 7.251117 5.585458 5.076444 26 C 9.126992 9.158045 2.511219 10.493979 10.524774 27 C 8.142641 7.608403 2.482821 9.441221 8.976451 28 C 10.326757 10.156551 3.780605 11.685633 11.535626 29 C 9.464166 8.777845 3.762843 10.745955 10.135719 30 C 10.483959 9.991988 4.273869 11.806125 11.364945 31 C 11.830724 11.211214 5.702408 13.138359 12.574316 32 H 2.737850 3.859101 4.307597 3.969865 4.826635 33 H 4.140043 4.492534 3.632618 5.471895 5.749119 34 H 2.893290 4.121993 4.799213 4.169378 5.116497 35 H 4.550619 3.846188 4.098479 5.568733 4.994173 36 H 3.347463 3.009943 5.347791 4.129467 3.849083 37 H 4.527770 4.636980 4.296867 5.489781 5.580049 38 H 4.022889 2.899623 4.939125 5.077609 4.220349 39 H 3.352806 1.084095 6.620291 3.867722 2.148174 40 H 2.152978 3.867071 8.657547 1.083442 3.411898 41 H 3.843479 2.165798 8.929880 3.401673 1.084156 42 H 3.715689 4.803237 7.103174 4.406100 5.371599 43 H 7.581582 8.340992 2.220599 8.923547 9.593708 44 H 5.798800 4.892129 7.953607 6.368394 5.533189 45 H 9.239618 9.540167 2.745861 10.611019 10.882782 46 H 7.393646 6.663113 2.671015 8.644869 8.016443 47 H 11.250672 11.179926 4.655730 12.619307 12.558677 48 H 9.812791 8.870134 4.630147 11.038649 10.193123 21 22 23 24 25 21 C 0.000000 22 C 6.876658 0.000000 23 C 5.078195 8.854897 0.000000 24 C 7.824543 2.538565 9.812293 0.000000 25 C 2.091044 7.662755 5.632870 7.947924 0.000000 26 C 8.829350 3.025450 11.106020 1.403794 9.023718 27 C 8.036772 3.778160 9.784871 1.403226 7.812115 28 C 9.876145 4.409444 12.213774 2.425970 9.857466 29 C 9.171557 4.960037 11.020383 2.426864 8.756613 30 C 10.036597 5.219097 12.180698 2.803779 9.740186 31 C 11.265785 6.624003 13.452525 4.232337 10.820421 32 H 4.950264 4.211219 4.844603 5.688425 6.038154 33 H 3.198081 3.824771 6.131997 4.665039 3.871317 34 H 2.646751 4.615208 5.107986 6.066445 4.137748 35 H 6.410847 4.871559 5.727263 4.901607 6.527967 36 H 6.153640 5.781590 4.315886 6.398576 6.582418 37 H 7.009742 4.634214 5.932774 5.355361 7.593266 38 H 3.677089 5.671055 5.124259 5.635879 3.138827 39 H 4.687627 7.285949 3.372894 7.435122 4.276396 40 H 5.058654 8.515400 2.162745 9.990311 6.336677 41 H 5.779255 9.440003 2.145544 9.850811 5.539173 42 H 1.081145 6.945181 5.176079 8.214160 3.150664 43 H 7.614919 1.080595 9.826304 2.948790 8.471283 44 H 3.136799 8.480351 6.223308 8.509440 1.081494 45 H 8.945828 2.727643 11.342275 2.165853 9.366152 46 H 7.472671 4.044675 8.889731 2.147374 7.147893 47 H 10.704977 5.068022 13.198553 3.408811 10.744987 48 H 9.527898 5.902218 11.180866 3.410001 8.893569 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141347 8.078520 7.520932 8.394570 33 H 5.708439 5.023669 6.822046 6.258250 7.064791 34 H 7.066107 6.560668 8.293959 7.866528 8.653586 35 H 6.255861 4.669016 7.193454 5.858965 7.028347 36 H 7.707182 6.350316 8.764374 7.592863 8.719470 37 H 6.542128 5.514638 7.633489 6.769609 7.737486 38 H 6.934651 5.331779 7.797816 6.407161 7.572397 39 H 8.812588 7.055118 9.703368 8.132239 9.405393 40 H 11.149420 10.262805 12.389793 11.594981 12.599690 41 H 11.223680 9.517507 12.161553 10.599221 11.882326 42 H 9.151762 8.583870 10.278307 9.774343 10.567505 43 H 2.916969 4.325222 4.253999 5.325393 5.300532 44 H 9.582603 8.225999 10.304257 9.050118 10.063664 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384735 3.251653 0.000000 34 H 10.016903 2.606224 1.778850 0.000000 35 H 8.269250 3.059450 4.266812 4.749616 0.000000 36 H 9.998154 2.496747 4.716829 4.526860 1.776020 37 H 9.045024 2.473779 4.854937 4.877593 1.774120 38 H 8.742466 4.034330 2.601250 3.460971 3.493044 39 H 10.555984 4.319693 4.530223 4.581099 3.546432 40 H 13.958598 4.494193 6.149631 4.650786 6.437675 41 H 13.028851 5.806651 6.602043 6.115930 5.556304 42 H 11.842490 4.914960 3.580111 2.546625 6.846565 43 H 6.634819 5.143026 4.667081 5.398034 5.927121 44 H 11.047411 6.969087 4.766397 5.189974 7.122484 45 H 4.580812 6.844862 5.865885 7.050681 6.737466 46 H 4.596481 5.573980 4.588079 6.089696 3.781797 47 H 2.676232 8.956400 7.684943 9.113102 8.222546 48 H 2.676185 8.049027 6.780260 8.413723 6.059099 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990463 4.822308 0.000000 39 H 3.172053 4.712604 2.411791 0.000000 40 H 4.930500 6.132253 6.056358 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300606 42 H 6.420150 7.187049 4.508411 5.357736 4.702294 43 H 6.815456 5.592491 6.667511 8.347244 9.355072 44 H 7.266479 8.338999 3.662841 4.660637 7.154874 45 H 8.032682 6.783825 7.431921 9.306721 11.177763 46 H 5.499977 4.866978 4.470309 6.054632 9.518154 47 H 9.758751 8.563467 8.810110 10.753473 13.285541 48 H 7.825671 7.159855 6.524669 8.119425 11.945080 41 42 43 44 45 41 H 0.000000 42 H 6.242894 0.000000 43 H 10.485530 7.610376 0.000000 44 H 5.806691 4.167878 9.291149 0.000000 45 H 11.654257 9.146131 2.249353 10.006721 0.000000 46 H 8.509527 8.080116 4.798975 7.538634 4.298494 47 H 13.207007 11.060110 4.700286 11.197263 2.451451 48 H 10.551819 10.217184 6.348167 9.072498 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741417 0.0622868 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2533296749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1345 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000476 -0.000003154 -0.000002037 2 9 0.000000290 -0.000002313 -0.000000787 3 9 -0.000000224 0.000001430 -0.000000262 4 8 -0.000000226 0.000001607 0.000000686 5 7 -0.000000027 -0.000000866 0.000002857 6 7 -0.000000049 -0.000000233 -0.000001315 7 7 -0.000000211 0.000000339 0.000003931 8 7 -0.000000121 -0.000001077 0.000005316 9 7 -0.000000342 0.000002372 0.000000025 10 6 -0.000000125 0.000000113 0.000000028 11 6 0.000000213 -0.000000451 -0.000001687 12 6 0.000000113 -0.000001328 0.000001299 13 6 -0.000000110 0.000000364 0.000000104 14 6 -0.000000048 0.000001121 -0.000002811 15 6 0.000000122 -0.000001026 -0.000001752 16 6 0.000000332 -0.000000694 -0.000000597 17 6 -0.000000198 0.000002009 0.000000434 18 6 0.000000386 -0.000001228 -0.000001442 19 6 0.000000013 -0.000000491 -0.000000501 20 6 -0.000000166 0.000002401 0.000000190 21 6 0.000000162 -0.000002030 0.000003798 22 6 0.000000334 -0.000002769 -0.000001830 23 6 -0.000000180 0.000001051 -0.000000062 24 6 0.000000042 -0.000000431 -0.000001252 25 6 -0.000000112 0.000000204 0.000004967 26 6 0.000000201 -0.000001357 -0.000001254 27 6 -0.000000110 0.000001180 -0.000000621 28 6 0.000000145 -0.000000640 -0.000000981 29 6 -0.000000311 0.000001952 -0.000000470 30 6 -0.000000201 0.000000985 -0.000000464 31 6 0.000000048 0.000001894 -0.000000378 32 1 0.000000229 -0.000001327 -0.000002136 33 1 0.000000123 -0.000001517 0.000001422 34 1 0.000000272 -0.000002498 0.000000875 35 1 -0.000000165 0.000002060 -0.000002441 36 1 -0.000000082 0.000001568 -0.000002923 37 1 0.000000073 0.000000699 -0.000004111 38 1 -0.000000226 0.000001479 0.000001788 39 1 -0.000000417 0.000002959 0.000000647 40 1 0.000000198 -0.000001448 -0.000000829 41 1 -0.000000454 0.000003577 0.000000527 42 1 0.000000213 -0.000003036 0.000003443 43 1 0.000000493 -0.000003801 -0.000002049 44 1 -0.000000374 0.000001216 0.000006088 45 1 0.000000346 -0.000002667 -0.000001593 46 1 -0.000000206 0.000001906 -0.000000667 47 1 0.000000216 -0.000001342 -0.000001072 48 1 -0.000000355 0.000003236 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006088 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000047 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -1.86D-11 DEPred=-9.67D-12 R= 1.93D+00 Trust test= 1.93D+00 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-4.65027392D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19493 0.80507 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 0.00000 -0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 0.00000 2.06763 R22 2.06541 -0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05945 -0.00000 0.00000 -0.00000 0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59609 0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 0.00000 -0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 0.00000 2.61718 R44 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 -0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 0.00000 1.95681 A7 1.79363 0.00000 -0.00000 0.00000 -0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 -0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 0.00000 1.94263 A16 1.97257 0.00000 -0.00000 0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 -0.00000 0.00000 0.00000 1.92018 A19 1.89867 0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 0.00000 -0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 -0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 0.00000 1.94532 A26 1.90527 -0.00000 -0.00000 0.00000 -0.00000 1.90527 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 0.00000 2.10608 A29 2.02901 0.00000 -0.00000 0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11038 0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 0.00000 -0.00000 0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 0.00000 -0.00000 0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 -0.00000 0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 0.00000 -0.00000 -3.11945 D13 2.12779 -0.00000 -0.00001 0.00001 -0.00000 2.12778 D14 -2.06822 -0.00000 -0.00001 0.00001 -0.00000 -2.06822 D15 -0.01046 -0.00000 -0.00001 0.00001 -0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 -0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 -0.00000 0.00000 0.03299 D20 -0.00835 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00001 0.00001 -0.00000 -0.92453 D31 1.24661 -0.00000 -0.00001 0.00001 -0.00000 1.24660 D32 -2.98884 -0.00000 -0.00001 0.00001 -0.00000 -2.98884 D33 -2.99463 -0.00000 -0.00001 0.00001 -0.00000 -2.99463 D34 -0.82349 -0.00000 -0.00001 0.00001 -0.00000 -0.82350 D35 1.22425 -0.00000 -0.00001 0.00001 -0.00000 1.22424 D36 1.17168 -0.00000 -0.00001 0.00001 -0.00000 1.17167 D37 -2.94037 -0.00000 -0.00001 0.00001 -0.00000 -2.94038 D38 -0.89263 -0.00000 -0.00001 0.00001 -0.00000 -0.89264 D39 1.15747 0.00000 0.00000 -0.00000 0.00000 1.15747 D40 -0.92716 -0.00000 0.00000 -0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 -0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 -0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 -0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 -0.00000 0.00000 1.13004 D48 -3.09942 -0.00000 -0.00000 0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 0.00000 -0.00000 1.12354 D51 -2.01309 -0.00000 -0.00000 0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 -0.00000 0.00000 -0.00000 -0.98932 D53 2.15723 -0.00000 -0.00000 0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 0.00000 -0.00000 -3.06324 D57 -1.07252 -0.00000 -0.00000 0.00000 -0.00000 -1.07252 D58 3.10739 -0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 -0.00000 0.00000 -0.00000 -1.02573 D63 1.92721 -0.00000 -0.00002 0.00001 -0.00001 1.92720 D64 -1.24572 -0.00000 -0.00002 0.00001 -0.00001 -1.24573 D65 -2.17263 -0.00000 -0.00002 0.00001 -0.00001 -2.17265 D66 0.93762 -0.00000 -0.00002 0.00001 -0.00001 0.93761 D67 -0.11049 -0.00000 -0.00002 0.00001 -0.00001 -0.11050 D68 2.99977 -0.00000 -0.00002 0.00001 -0.00001 2.99976 D69 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00495 0.00000 0.00000 -0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00787 0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13867 0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14055 0.00000 0.00001 -0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12048 0.00000 -0.00000 -0.00002 -0.00002 -3.12050 D90 0.02143 -0.00000 -0.00000 -0.00002 -0.00002 0.02141 D91 0.02000 -0.00000 -0.00000 -0.00002 -0.00002 0.01998 D92 -3.12127 -0.00000 -0.00001 -0.00002 -0.00002 -3.12129 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D102 0.00200 -0.00000 -0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D105 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00063 0.00000 0.00000 -0.00000 0.00000 0.00063 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D108 -3.14065 -0.00000 -0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 -0.00000 0.00000 0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.264716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751641 -1.713826 2.562421 2 9 0 -3.569244 -1.143940 1.731362 3 9 0 -7.010184 -1.112374 -1.438969 4 8 0 -0.873667 0.291242 -1.258033 5 7 0 -2.131441 2.040654 0.731669 6 7 0 1.550465 -1.017455 0.229474 7 7 0 -1.824173 2.743491 -0.380995 8 7 0 -3.485694 3.761337 0.752616 9 7 0 8.661912 0.927621 -1.670987 10 6 0 -1.561454 -0.209452 -0.138609 11 6 0 -0.886591 -1.561887 0.255934 12 6 0 -1.438683 0.801546 1.026218 13 6 0 -3.038262 -0.457420 -0.476341 14 6 0 -0.805202 -2.513064 -0.941178 15 6 0 0.478578 -1.382915 0.865905 16 6 0 -3.968997 -0.908050 0.461442 17 6 0 -3.519372 -0.241682 -1.770109 18 6 0 2.652339 -0.968173 1.054880 19 6 0 -5.304115 -1.135589 0.170130 20 6 0 -4.850941 -0.455919 -2.113834 21 6 0 -3.122923 2.659246 1.391435 22 6 0 2.404347 -1.315448 2.360717 23 6 0 -5.722307 -0.899851 -1.131272 24 6 0 3.949157 -0.565488 0.491110 25 6 0 -2.666609 3.762959 -0.324975 26 6 0 5.113454 -0.519720 1.274024 27 6 0 4.034969 -0.215374 -0.865024 28 6 0 6.325586 -0.136995 0.724157 29 6 0 5.242149 0.168967 -1.426810 30 6 0 6.397457 0.210569 -0.633497 31 6 0 7.645498 0.605762 -1.205331 32 1 0 -1.526751 -2.011926 1.020659 33 1 0 -0.380776 1.026741 1.183394 34 1 0 -1.859943 0.400837 1.947994 35 1 0 -0.152255 -2.099690 -1.711244 36 1 0 -1.796769 -2.677409 -1.370568 37 1 0 -0.403635 -3.479078 -0.624230 38 1 0 -1.072798 1.246434 -1.314472 39 1 0 -2.815697 0.097111 -2.521989 40 1 0 -5.988986 -1.483983 0.933949 41 1 0 -5.210764 -0.284944 -3.122144 42 1 0 -3.536248 2.282181 2.316561 43 1 0 3.087456 -1.360561 3.196787 44 1 0 -2.681002 4.529523 -1.087733 45 1 0 5.079878 -0.786012 2.325164 46 1 0 3.137054 -0.249085 -1.471439 47 1 0 7.218669 -0.105784 1.339023 48 1 0 5.296469 0.437687 -2.476465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753216 4.678896 0.000000 4 O 4.610618 4.273448 6.297596 0.000000 5 N 5.075425 3.634323 6.201241 2.932807 0.000000 6 N 2.562361 5.336954 8.722237 3.130780 4.812553 7 N 5.930108 4.755990 6.548413 2.772396 1.351449 8 N 7.155963 5.002666 6.401417 4.786121 2.189792 9 N 9.352613 12.863456 15.806011 9.565708 11.113418 10 C 3.861232 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369706 2.392980 3.841130 12 C 3.672130 2.970089 6.386068 2.407791 1.449849 13 C 5.017569 2.372173 4.139056 2.420126 2.919244 14 C 3.916344 4.081286 6.380559 2.822980 5.029282 15 C 1.749924 4.146201 7.840102 3.023654 4.307093 16 C 5.229514 1.352089 3.591953 3.738444 3.484895 17 C 6.259359 3.616193 3.612967 2.746995 3.659823 18 C 2.537978 6.260720 9.980202 4.400956 5.660571 19 C 6.536788 2.333944 2.345295 4.868713 4.524346 20 C 7.405310 4.111162 2.355570 4.136345 4.661056 21 C 5.958793 3.844343 6.111228 4.205505 1.342007 22 C 1.711966 6.009100 10.154420 5.140251 5.872869 23 C 7.497861 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641935 11.141429 5.201261 6.619933 25 C 7.072246 5.396380 6.623934 4.017220 2.090271 26 C 4.702262 8.717112 12.437611 6.550924 7.703128 27 C 4.977246 8.088727 11.096370 4.950336 6.757493 28 C 6.077374 9.996802 13.545229 7.479419 8.732899 29 C 6.294723 9.451900 12.319158 6.119366 7.907723 30 C 6.767011 10.332588 13.496807 7.298343 8.829213 31 C 8.191563 11.724165 14.757899 8.525132 10.069728 32 H 2.767122 2.330294 6.076759 3.305078 4.107623 33 H 3.270289 3.895953 7.443229 2.597011 2.072897 34 H 3.416093 2.314081 6.347149 3.356093 2.059650 35 H 4.385217 4.943764 6.933983 2.538187 5.198794 36 H 4.784484 3.887823 5.443685 3.110896 5.176054 37 H 3.821717 4.585059 7.064813 3.852006 5.940642 38 H 5.207880 4.606868 6.389994 0.977358 2.436844 39 H 6.469669 4.494334 4.497723 2.325242 3.851215 40 H 6.938357 2.570340 2.609920 5.841463 5.229210 41 H 8.360996 5.195092 2.599159 4.755766 5.453670 42 H 5.866389 3.475896 6.139646 4.881690 2.131596 43 H 2.446067 6.819534 11.113692 6.185820 6.699399 44 H 8.005378 6.397222 7.120126 4.610693 3.131567 45 H 4.432918 8.676866 12.666681 7.031677 7.907742 46 H 4.909958 7.485528 10.183947 4.052577 6.152531 47 H 6.775319 10.844849 14.532403 8.508128 9.612525 48 H 7.118627 9.940232 12.447201 6.290994 8.248362 6 7 8 9 10 6 N 0.000000 7 N 5.089751 0.000000 8 N 6.962287 2.254271 0.000000 9 N 7.613655 10.720048 12.707011 0.000000 10 C 3.236108 2.974498 4.501572 10.399919 0.000000 11 C 2.497268 4.452080 5.944640 10.054083 1.562109 12 C 3.588673 2.428991 3.609082 10.455278 1.547260 13 C 4.676348 3.424753 4.416836 11.842280 1.535094 14 C 3.025961 5.383630 7.030084 10.099365 2.553950 15 C 1.299056 4.887192 6.495508 8.873632 2.558866 16 C 5.525418 4.317837 4.703354 12.940510 2.577667 17 C 5.504853 3.703322 4.731748 12.237678 2.548779 18 C 1.377625 5.989770 7.754681 6.865810 4.444786 19 C 6.855855 5.240324 5.256027 14.237150 3.867889 20 C 6.839913 4.732893 5.278796 13.590713 3.844865 21 C 6.058782 2.198944 1.324499 12.298751 3.606750 22 C 2.315191 6.470884 7.940549 7.774517 4.816371 23 C 7.399911 5.388164 5.502559 14.509883 4.332982 24 C 2.454883 6.711277 8.606207 5.395748 5.557889 25 C 6.398710 1.323689 1.353553 11.755266 4.127486 26 C 3.746160 7.843360 9.620014 4.833160 6.829802 27 C 2.830904 6.581695 8.659756 4.833696 5.643373 28 C 4.880748 8.714191 10.557415 3.511202 7.934419 29 C 4.216563 7.593076 9.686602 3.511404 6.934816 30 C 5.074061 8.606663 10.592731 2.591969 7.985336 31 C 6.468611 9.742899 11.734336 1.163411 9.304323 32 H 3.329295 4.966596 6.102447 10.940509 2.143366 33 H 2.969578 2.734581 4.159820 9.483012 2.160987 34 H 4.073788 3.303558 3.919816 11.139298 2.194416 35 H 2.799441 5.293512 7.178723 9.319644 2.834082 36 H 4.064426 5.510550 6.986976 11.066639 2.768377 37 H 3.256824 6.387288 7.988642 10.134043 3.502403 38 H 3.793478 1.917583 4.052118 9.746452 1.934177 39 H 5.279790 3.545462 4.959686 11.539040 2.710647 40 H 7.586649 6.078345 5.814871 15.074824 4.730523 41 H 7.581830 5.306065 5.861913 14.000976 4.714302 42 H 6.412347 3.228129 2.153225 12.904669 4.016953 43 H 3.359316 7.332657 8.684129 7.746326 5.836290 44 H 7.099952 2.103223 2.150471 11.915350 4.961059 45 H 4.111233 8.212588 9.824475 5.633536 7.107031 46 H 2.449645 5.895621 8.055476 5.652301 4.884054 47 H 5.847288 9.635861 11.396573 3.494429 8.904196 48 H 4.844801 7.772469 9.929754 3.495001 7.274302 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906224 3.070555 0.000000 15 C 1.505916 2.910922 3.876381 2.488147 0.000000 16 C 3.157683 3.105508 1.395984 3.814841 4.491104 17 C 3.574818 3.638274 1.397084 3.634972 4.922863 18 C 3.676253 4.457487 5.915104 4.280832 2.221027 19 C 4.438875 4.407600 2.451923 4.834528 5.829650 20 C 4.749214 4.804649 2.442783 4.687747 6.175916 21 C 4.910041 2.533988 3.634468 6.129087 5.439307 22 C 3.914219 4.586004 6.197346 4.757940 2.438770 23 C 5.074129 5.089101 2.797995 5.178466 6.532461 24 C 4.942932 5.584259 7.054904 5.333707 3.585188 25 C 5.644457 3.479007 4.239414 6.575181 6.147391 26 C 6.174396 6.688622 8.337754 6.626540 4.732203 27 C 5.224117 5.879778 7.088036 5.358398 4.123977 28 C 7.366481 7.826620 9.445926 7.698518 5.979959 29 C 6.587028 7.145000 8.358287 6.633218 5.509672 30 C 7.549175 8.031750 9.460640 7.706565 6.310351 31 C 8.923595 9.356308 10.761250 9.011725 7.720725 32 H 1.094141 2.814855 2.634798 2.149553 2.107356 33 H 2.795894 1.092971 3.466942 4.150200 2.577932 34 H 2.768170 1.089816 2.828858 4.236816 3.133907 35 H 2.167550 4.191154 3.542750 1.090972 2.748347 36 H 2.172171 4.239805 2.696165 1.092973 3.443070 37 H 2.164153 4.703089 4.011677 1.093112 2.718952 38 H 3.222967 2.410525 2.732879 3.787450 3.751572 39 H 3.767039 3.870681 2.131130 3.654322 4.951823 40 H 5.147835 5.092878 3.427757 5.607738 6.468711 41 H 5.633868 5.711214 3.427796 5.397232 7.034109 42 H 5.103305 2.873507 3.943819 6.408265 5.626381 43 H 4.947948 5.465529 7.199441 5.796878 3.498536 44 H 6.490811 4.462058 5.036967 7.289591 6.982591 45 H 6.362582 6.833684 8.594219 6.948803 4.863917 46 H 4.571322 5.317846 6.258447 4.576916 3.717021 47 H 8.305935 8.710387 10.422276 8.681983 6.876317 48 H 7.049435 7.600228 8.617973 6.949419 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648148 6.826299 0.000000 19 C 1.385343 2.783685 8.007245 0.000000 20 C 2.759401 1.391805 8.161027 2.425656 0.000000 21 C 3.782371 4.309050 6.828257 4.544222 4.997720 22 C 6.662787 7.301174 1.373794 8.015697 8.567356 23 C 2.368734 2.386257 8.655555 1.387120 1.386284 24 C 7.925616 7.810050 1.470282 9.276372 9.178205 25 C 4.912533 4.341977 7.251125 5.585457 5.076440 26 C 9.126994 9.158042 2.511219 10.493981 10.524772 27 C 8.142652 7.608412 2.482822 9.441230 8.976457 28 C 10.326761 10.156550 3.780605 11.685636 11.535625 29 C 9.464178 8.777854 3.762843 10.745965 10.135726 30 C 10.483967 9.991993 4.273869 11.806132 11.364949 31 C 11.830733 11.211220 5.702408 13.138366 12.574320 32 H 2.737851 3.859104 4.307597 3.969867 4.826638 33 H 4.140044 4.492534 3.632628 5.471895 5.749118 34 H 2.893290 4.121992 4.799222 4.169379 5.116497 35 H 4.550614 3.846184 4.098478 5.568727 4.994168 36 H 3.347457 3.009944 5.347789 4.129460 3.849082 37 H 4.527767 4.636980 4.296863 5.489777 5.580048 38 H 4.022889 2.899623 4.939126 5.077609 4.220349 39 H 3.352806 1.084095 6.620290 3.867723 2.148174 40 H 2.152978 3.867071 8.657550 1.083442 3.411898 41 H 3.843479 2.165798 8.929878 3.401673 1.084156 42 H 3.715685 4.803233 7.103186 4.406095 5.371593 43 H 7.581583 8.340990 2.220599 8.923549 9.593707 44 H 5.798800 4.892127 7.953614 6.368393 5.533186 45 H 9.239615 9.540160 2.745860 10.611017 10.882776 46 H 7.393661 6.663127 2.671015 8.644881 8.016453 47 H 11.250673 11.179923 4.655730 12.619308 12.558674 48 H 9.812806 8.870148 4.630147 11.038662 10.193133 21 22 23 24 25 21 C 0.000000 22 C 6.876657 0.000000 23 C 5.078191 8.854898 0.000000 24 C 7.824564 2.538564 9.812295 0.000000 25 C 2.091044 7.662751 5.632868 7.947943 0.000000 26 C 8.829355 3.025450 11.106020 1.403794 9.023720 27 C 8.036819 3.778160 9.784878 1.403226 7.812166 28 C 9.876160 4.409444 12.213775 2.425970 9.857479 29 C 9.171609 4.960038 11.020391 2.426864 8.756670 30 C 10.036633 5.219097 12.180702 2.803779 9.740224 31 C 11.265828 6.624003 13.452530 4.232337 10.820465 32 H 4.950261 4.211220 4.844606 5.688425 6.038153 33 H 3.198081 3.824768 6.131997 4.665058 3.871317 34 H 2.646750 4.615208 5.107986 6.066460 4.137748 35 H 6.410847 4.871562 5.727256 4.901603 6.527968 36 H 6.153636 5.781592 4.315881 6.398572 6.582418 37 H 7.009740 4.634217 5.932771 5.355351 7.593267 38 H 3.677089 5.671048 5.124260 5.635887 3.138828 39 H 4.687623 7.285945 3.372894 7.435122 4.276393 40 H 5.058651 8.515404 2.162745 9.990316 6.336676 41 H 5.779250 9.440001 2.145544 9.850810 5.539169 42 H 1.081145 6.945182 5.176074 8.214182 3.150664 43 H 7.614916 1.080595 9.826305 2.948790 8.471276 44 H 3.136799 8.480346 6.223307 8.509458 1.081494 45 H 8.945814 2.727642 11.342271 2.165853 9.366132 46 H 7.472734 4.044676 8.889741 2.147374 7.147964 47 H 10.704983 5.068022 13.198552 3.408811 10.744989 48 H 9.527966 5.902218 11.180876 3.410001 8.893647 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141346 8.078520 7.520931 8.394569 33 H 5.708443 5.023711 6.822058 6.258293 7.064820 34 H 7.066112 6.560700 8.293969 7.866561 8.653610 35 H 6.255863 4.669002 7.193453 5.858950 7.028340 36 H 7.707184 6.350304 8.764373 7.592851 8.719463 37 H 6.542128 5.514612 7.633484 6.769582 7.737469 38 H 6.934647 5.331807 7.797818 6.407192 7.572414 39 H 8.812584 7.055126 9.703366 8.132248 9.405397 40 H 11.149423 10.262813 12.389797 11.594991 12.599697 41 H 11.223676 9.517511 12.161550 10.599226 11.882328 42 H 9.151770 8.583915 10.278324 9.774393 10.567541 43 H 2.916968 4.325222 4.253998 5.325393 5.300532 44 H 9.582604 8.226051 10.304269 9.050179 10.063703 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384766 3.251651 0.000000 34 H 10.016929 2.606221 1.778850 0.000000 35 H 8.269242 3.059450 4.266816 4.749616 0.000000 36 H 9.998146 2.496747 4.716830 4.526858 1.776020 37 H 9.045006 2.473780 4.854939 4.877593 1.774120 38 H 8.742486 4.034330 2.601249 3.460971 3.493046 39 H 10.555989 4.319696 4.530222 4.581098 3.546430 40 H 13.958606 4.494194 6.149632 4.650787 6.437668 41 H 13.028853 5.806654 6.602042 6.115930 5.556299 42 H 11.842531 4.914956 3.580112 2.546625 6.846563 43 H 6.634819 5.143026 4.667075 5.398033 5.927124 44 H 11.047458 6.969086 4.766397 5.189974 7.122485 45 H 4.580812 6.844863 5.865872 7.050672 6.737474 46 H 4.596481 5.573979 4.588136 6.089737 3.781772 47 H 2.676233 8.956400 7.684946 9.113107 8.222549 48 H 2.676185 8.049026 6.780314 8.413765 6.059079 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990467 4.822310 0.000000 39 H 3.172057 4.712606 2.411791 0.000000 40 H 4.930492 6.132248 6.056358 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300606 42 H 6.420144 7.187046 4.508410 5.357732 4.702290 43 H 6.815458 5.592495 6.667503 8.347240 9.355076 44 H 7.266481 8.339000 3.662841 4.660634 7.154873 45 H 8.032689 6.783837 7.431905 9.306713 11.177763 46 H 5.499959 4.866939 4.470355 6.054647 9.518165 47 H 9.758753 8.563468 8.810105 10.753468 13.285543 48 H 7.825654 7.159819 6.524712 8.119440 11.945092 41 42 43 44 45 41 H 0.000000 42 H 6.242888 0.000000 43 H 10.485528 7.610376 0.000000 44 H 5.806688 4.167878 9.291141 0.000000 45 H 11.654250 9.146120 2.249351 10.006699 0.000000 46 H 8.509535 8.080174 4.798976 7.538707 4.298494 47 H 13.207003 11.060117 4.700285 11.197263 2.451451 48 H 10.551827 10.217248 6.348167 9.072582 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741421 0.0622866 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2528744295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 995. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000445 -0.000003168 -0.000001989 2 9 0.000000313 -0.000002314 -0.000000754 3 9 -0.000000113 0.000001446 -0.000000224 4 8 -0.000000204 0.000001526 0.000000636 5 7 0.000000119 -0.000001019 0.000002801 6 7 0.000000111 -0.000000211 -0.000001287 7 7 -0.000000229 0.000000424 0.000003765 8 7 -0.000000036 -0.000001071 0.000005202 9 7 -0.000000341 0.000002397 0.000000024 10 6 0.000000022 0.000000132 0.000000014 11 6 0.000000163 -0.000000442 -0.000001705 12 6 0.000000109 -0.000001358 0.000001306 13 6 0.000000029 0.000000415 0.000000113 14 6 -0.000000035 0.000001107 -0.000002828 15 6 0.000000202 -0.000001025 -0.000001740 16 6 0.000000099 -0.000000783 -0.000000398 17 6 -0.000000350 0.000002012 0.000000196 18 6 0.000000235 -0.000001213 -0.000001509 19 6 -0.000000000 -0.000000462 -0.000000587 20 6 -0.000000264 0.000002355 0.000000288 21 6 -0.000000013 -0.000001813 0.000003863 22 6 0.000000397 -0.000002780 -0.000001912 23 6 -0.000000142 0.000001090 -0.000000134 24 6 0.000000065 -0.000000458 -0.000001151 25 6 -0.000000179 0.000000161 0.000005151 26 6 0.000000134 -0.000001377 -0.000001292 27 6 -0.000000154 0.000001176 -0.000000605 28 6 0.000000106 -0.000000683 -0.000000858 29 6 -0.000000367 0.000001971 -0.000000533 30 6 -0.000000206 0.000000992 -0.000000463 31 6 0.000000123 0.000001899 -0.000000410 32 1 0.000000197 -0.000001341 -0.000002115 33 1 0.000000143 -0.000001511 0.000001424 34 1 0.000000243 -0.000002524 0.000000916 35 1 -0.000000155 0.000002075 -0.000002444 36 1 -0.000000102 0.000001574 -0.000002922 37 1 0.000000067 0.000000714 -0.000004099 38 1 -0.000000256 0.000001516 0.000001818 39 1 -0.000000370 0.000002954 0.000000648 40 1 0.000000215 -0.000001434 -0.000000831 41 1 -0.000000426 0.000003575 0.000000547 42 1 0.000000216 -0.000003065 0.000003488 43 1 0.000000496 -0.000003814 -0.000002033 44 1 -0.000000363 0.000001181 0.000006095 45 1 0.000000368 -0.000002676 -0.000001618 46 1 -0.000000194 0.000001933 -0.000000657 47 1 0.000000236 -0.000001354 -0.000001076 48 1 -0.000000354 0.000003271 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006095 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000036 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= 3.50D-11 DEPred=-1.26D-11 R=-2.77D+00 Trust test=-2.77D+00 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.58932716D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48203 0.51797 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 -0.00000 0.00000 0.00000 1.86956 A3 2.09797 0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85445 A18 1.92018 -0.00000 -0.00000 0.00000 0.00000 1.92018 A19 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 -0.00000 1.89620 A25 1.94532 0.00000 -0.00000 0.00000 0.00000 1.94532 A26 1.90527 -0.00000 0.00000 0.00000 0.00000 1.90527 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 -0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 -0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 -0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 -0.00000 0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 0.00000 -0.00001 -0.00001 2.12778 D14 -2.06822 -0.00000 0.00000 -0.00001 -0.00001 -2.06823 D15 -0.01046 0.00000 0.00000 -0.00001 -0.00001 -0.01047 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 -0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24660 D32 -2.98884 -0.00000 0.00000 -0.00001 -0.00001 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00001 -0.00001 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82350 D35 1.22424 0.00000 0.00000 -0.00001 -0.00001 1.22424 D36 1.17167 0.00000 0.00000 -0.00001 -0.00001 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94038 D38 -0.89264 0.00000 0.00000 -0.00001 -0.00001 -0.89265 D39 1.15747 -0.00000 -0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 -0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 0.00000 0.00000 1.13004 D48 -3.09943 0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98932 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07252 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92720 0.00000 0.00001 -0.00002 -0.00001 1.92719 D64 -1.24573 -0.00000 0.00001 -0.00002 -0.00002 -1.24574 D65 -2.17265 0.00000 0.00001 -0.00002 -0.00001 -2.17266 D66 0.93761 -0.00000 0.00001 -0.00002 -0.00002 0.93759 D67 -0.11050 0.00000 0.00001 -0.00002 -0.00001 -0.11051 D68 2.99976 -0.00000 0.00001 -0.00002 -0.00002 2.99974 D69 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 0.00000 -0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13868 D87 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12050 0.00000 0.00001 0.00001 0.00002 -3.12048 D90 0.02141 0.00000 0.00001 0.00001 0.00002 0.02143 D91 0.01998 0.00000 0.00001 0.00001 0.00002 0.02000 D92 -3.12129 0.00000 0.00001 0.00001 0.00002 -3.12127 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00200 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13991 D105 3.14126 -0.00000 -0.00000 0.00000 0.00000 3.14126 D106 0.00063 0.00000 -0.00000 0.00000 0.00000 0.00063 D107 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 -0.00000 -0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 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 0.000025 0.000004 NO Predicted change in Energy=-3.294578D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713783 2.562434 2 9 0 -3.569249 -1.143950 1.731355 3 9 0 -7.010171 -1.112400 -1.438997 4 8 0 -0.873665 0.291263 -1.258018 5 7 0 -2.131465 2.040659 0.731681 6 7 0 1.550471 -1.017445 0.229478 7 7 0 -1.824193 2.743503 -0.380978 8 7 0 -3.485736 3.761327 0.752621 9 7 0 8.661929 0.927565 -1.671010 10 6 0 -1.561455 -0.209440 -0.138601 11 6 0 -0.886586 -1.561872 0.255943 12 6 0 -1.438699 0.801556 1.026231 13 6 0 -3.038260 -0.457417 -0.476342 14 6 0 -0.805193 -2.513049 -0.941169 15 6 0 0.478582 -1.382893 0.865913 16 6 0 -3.968997 -0.908058 0.461433 17 6 0 -3.519364 -0.241678 -1.770112 18 6 0 2.652345 -0.968156 1.054884 19 6 0 -5.304111 -1.135607 0.170112 20 6 0 -4.850929 -0.455924 -2.113846 21 6 0 -3.122960 2.659237 1.391439 22 6 0 2.404350 -1.315412 2.360725 23 6 0 -5.722298 -0.899868 -1.131291 24 6 0 3.949165 -0.565486 0.491108 25 6 0 -2.666641 3.762961 -0.324962 26 6 0 5.113468 -0.519741 1.274015 27 6 0 4.034973 -0.215366 -0.865024 28 6 0 6.325602 -0.137031 0.724142 29 6 0 5.242155 0.168961 -1.426816 30 6 0 6.397470 0.210541 -0.633510 31 6 0 7.645513 0.605719 -1.205350 32 1 0 -1.526744 -2.011913 1.020668 33 1 0 -0.380794 1.026758 1.183413 34 1 0 -1.859962 0.400840 1.948003 35 1 0 -0.152250 -2.099672 -1.711236 36 1 0 -1.796759 -2.677402 -1.370556 37 1 0 -0.403618 -3.479060 -0.624221 38 1 0 -1.072802 1.246453 -1.314456 39 1 0 -2.815687 0.097125 -2.521987 40 1 0 -5.988983 -1.484010 0.933927 41 1 0 -5.210748 -0.284948 -3.122157 42 1 0 -3.536290 2.282165 2.316560 43 1 0 3.087458 -1.360515 3.196796 44 1 0 -2.681033 4.529529 -1.087717 45 1 0 5.079895 -0.786042 2.325153 46 1 0 3.137055 -0.249061 -1.471434 47 1 0 7.218690 -0.105838 1.339002 48 1 0 5.296473 0.437687 -2.476469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753221 4.678896 0.000000 4 O 4.610607 4.273448 6.297597 0.000000 5 N 5.075412 3.634323 6.201241 2.932806 0.000000 6 N 2.562361 5.336962 8.722236 3.130782 4.812573 7 N 5.930093 4.755992 6.548416 2.772397 1.351449 8 N 7.155951 5.002663 6.401409 4.786119 2.189792 9 N 9.352614 12.863474 15.806011 9.565720 11.113471 10 C 3.861226 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672118 2.970090 6.386068 2.407791 1.449849 13 C 5.017567 2.372172 4.139056 2.420126 2.919243 14 C 3.916350 4.081277 6.380549 2.822985 5.029283 15 C 1.749924 4.146206 7.840102 3.023650 4.307096 16 C 5.229516 1.352089 3.591953 3.738444 3.484895 17 C 6.259357 3.616193 3.612967 2.746996 3.659821 18 C 2.537978 6.260731 9.980203 4.400954 5.660589 19 C 6.536793 2.333944 2.345295 4.868713 4.524346 20 C 7.405310 4.111162 2.355570 4.136345 4.661055 21 C 5.958782 3.844340 6.111221 4.205503 1.342007 22 C 1.711966 6.009109 10.154423 5.140243 5.872871 23 C 7.497865 3.590255 1.341071 4.994406 5.001144 24 C 3.979086 7.641949 11.141430 5.201264 6.619964 25 C 7.072231 5.396380 6.623932 4.017219 2.090271 26 C 4.702263 8.717131 12.437616 6.550930 7.703170 27 C 4.977246 8.088736 11.096365 4.950338 6.757520 28 C 6.077375 9.996822 13.545234 7.479428 8.732947 29 C 6.294723 9.451911 12.319153 6.119372 7.907758 30 C 6.767011 10.332604 13.496807 7.298351 8.829258 31 C 8.191564 11.724183 14.757899 8.525142 10.069778 32 H 2.767124 2.330292 6.076762 3.305078 4.107620 33 H 3.270272 3.895954 7.443229 2.597010 2.072898 34 H 3.416085 2.314082 6.347150 3.356093 2.059650 35 H 4.385224 4.943755 6.933967 2.538191 5.198795 36 H 4.784489 3.887808 5.443673 3.110907 5.176054 37 H 3.821728 4.585051 7.064806 3.852009 5.940642 38 H 5.207867 4.606868 6.389995 0.977358 2.436844 39 H 6.469665 4.494334 4.497723 2.325243 3.851213 40 H 6.938363 2.570340 2.609920 5.841463 5.229210 41 H 8.360996 5.195092 2.599159 4.755767 5.453668 42 H 5.866381 3.475890 6.139635 4.881688 2.131596 43 H 2.446067 6.819543 11.113696 6.185810 6.699398 44 H 8.005362 6.397223 7.120125 4.610693 3.131567 45 H 4.432919 8.676888 12.666689 7.031684 7.907787 46 H 4.909958 7.485532 10.183938 4.052575 6.152546 47 H 6.775320 10.844872 14.532409 8.508138 9.612579 48 H 7.118627 9.940241 12.447193 6.290999 8.248394 6 7 8 9 10 6 N 0.000000 7 N 5.089767 0.000000 8 N 6.962307 2.254271 0.000000 9 N 7.613656 10.720100 12.707083 0.000000 10 C 3.236115 2.974499 4.501569 10.399934 0.000000 11 C 2.497268 4.452080 5.944637 10.054083 1.562109 12 C 3.588692 2.428991 3.609082 10.455318 1.547260 13 C 4.676351 3.424754 4.416830 11.842289 1.535094 14 C 3.025954 5.383634 7.030081 10.099351 2.553951 15 C 1.299056 4.887193 6.495511 8.873633 2.558866 16 C 5.525422 4.317839 4.703349 12.940522 2.577666 17 C 5.504852 3.703323 4.731740 12.237681 2.548779 18 C 1.377625 5.989783 7.754703 6.865811 4.444791 19 C 6.855857 5.240326 5.256022 14.237159 3.867889 20 C 6.839911 4.732894 5.278787 13.590712 3.844864 21 C 6.058803 2.198944 1.324499 12.298816 3.606747 22 C 2.315191 6.470881 7.940554 7.774518 4.816370 23 C 7.399911 5.388166 5.502551 14.509885 4.332982 24 C 2.454883 6.711304 8.606245 5.395748 5.557899 25 C 6.398727 1.323689 1.353553 11.755331 4.127485 26 C 3.746160 7.843399 9.620068 4.833161 6.829815 27 C 2.830904 6.581720 8.659789 4.833696 5.643380 28 C 4.880748 8.714237 10.557479 3.511202 7.934434 29 C 4.216563 7.593110 9.686647 3.511404 6.934825 30 C 5.074061 8.606707 10.592790 2.591969 7.985350 31 C 6.468611 9.742948 11.734403 1.163411 9.304338 32 H 3.329294 4.966594 6.102442 10.940508 2.143366 33 H 2.969602 2.734580 4.159821 9.483059 2.160987 34 H 4.073807 3.303558 3.919815 11.139339 2.194416 35 H 2.799437 5.293516 7.178720 9.319631 2.834081 36 H 4.064421 5.510556 6.986971 11.066626 2.768379 37 H 3.256811 6.387291 7.988639 10.134014 3.502404 38 H 3.793485 1.917584 4.052117 9.746476 1.934177 39 H 5.279788 3.545461 4.959678 11.539041 2.710647 40 H 7.586652 6.078348 5.814867 15.074834 4.730523 41 H 7.581826 5.306065 5.861903 14.000970 4.714302 42 H 6.412368 3.228129 2.153226 12.904736 4.016949 43 H 3.359316 7.332649 8.684132 7.746326 5.836287 44 H 7.099968 2.103223 2.150471 11.915417 4.961059 45 H 4.111233 8.212628 9.824533 5.633537 7.107045 46 H 2.449646 5.895634 8.055494 5.652302 4.884056 47 H 5.847288 9.635912 11.396646 3.494429 8.904212 48 H 4.844801 7.772500 9.929794 3.495001 7.274310 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527006 2.530085 0.000000 14 C 1.531157 3.906225 3.070550 0.000000 15 C 1.505915 2.910925 3.876382 2.488147 0.000000 16 C 3.157681 3.105508 1.395984 3.814832 4.491106 17 C 3.574819 3.638273 1.397085 3.634969 4.922862 18 C 3.676253 4.457504 5.915107 4.280828 2.221027 19 C 4.438873 4.407601 2.451923 4.834518 5.829651 20 C 4.749214 4.804648 2.442783 4.687741 6.175915 21 C 4.910039 2.533988 3.634462 6.129082 5.439311 22 C 3.914219 4.586007 6.197347 4.757941 2.438770 23 C 5.074128 5.089102 2.797996 5.178458 6.532461 24 C 4.942932 5.584285 7.054909 5.333698 3.585189 25 C 5.644457 3.479006 4.239411 6.575181 6.147392 26 C 6.174395 6.688656 8.337764 6.626527 4.732203 27 C 5.224117 5.879802 7.088039 5.358391 4.123977 28 C 7.366481 7.826658 9.445937 7.698504 5.979959 29 C 6.587028 7.145028 8.358291 6.633208 5.509672 30 C 7.549175 8.031786 9.460648 7.706552 6.310351 31 C 8.923595 9.356346 10.761260 9.011711 7.720726 32 H 1.094141 2.814851 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577936 34 H 2.768170 1.089816 2.828858 4.236815 3.133913 35 H 2.167550 4.191157 3.542741 1.090972 2.748348 36 H 2.172171 4.239805 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718950 38 H 3.222967 2.410524 2.732880 3.787455 3.751568 39 H 3.767040 3.870680 2.131131 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607726 6.468713 41 H 5.633868 5.711214 3.427796 5.397227 7.034107 42 H 5.103302 2.873507 3.943810 6.408258 5.626387 43 H 4.947948 5.465529 7.199441 5.796880 3.498535 44 H 6.490811 4.462057 5.036965 7.289593 6.982591 45 H 6.362581 6.833720 8.594231 6.948789 4.863917 46 H 4.571322 5.317861 6.258444 4.576914 3.717020 47 H 8.305935 8.710429 10.422289 8.681966 6.876317 48 H 7.049435 7.600253 8.617975 6.949411 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648155 6.826299 0.000000 19 C 1.385344 2.783685 8.007250 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782366 4.309042 6.828280 4.544216 4.997712 22 C 6.662792 7.301172 1.373794 8.015703 8.567355 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925624 7.810050 1.470282 9.276378 9.178204 25 C 4.912532 4.341973 7.251142 5.585456 5.076437 26 C 9.127007 9.158046 2.511219 10.493991 10.524775 27 C 8.142656 7.608409 2.482821 9.441232 8.976451 28 C 10.326774 10.156555 3.780606 11.685647 11.535628 29 C 9.464184 8.777852 3.762843 10.745968 10.135721 30 C 10.483978 9.991994 4.273869 11.806139 11.364948 31 C 11.830745 11.211222 5.702409 13.138374 12.574319 32 H 2.737852 3.859108 4.307596 3.969869 4.826643 33 H 4.140044 4.492533 3.632649 5.471896 5.749118 34 H 2.893291 4.121992 4.799242 4.169380 5.116497 35 H 4.550603 3.846175 4.098475 5.568713 4.994155 36 H 3.347444 3.009944 5.347786 4.129445 3.849077 37 H 4.527761 4.636980 4.296852 5.489770 5.580045 38 H 4.022890 2.899624 4.939128 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867723 2.148173 40 H 2.152978 3.867071 8.657557 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401672 1.084156 42 H 3.715677 4.803223 7.103212 4.406085 5.371582 43 H 7.581588 8.340987 2.220599 8.923555 9.593706 44 H 5.798799 4.892123 7.953629 6.368393 5.533184 45 H 9.239631 9.540166 2.745860 10.611031 10.882782 46 H 7.393660 6.663120 2.671015 8.644878 8.016443 47 H 11.250690 11.179930 4.655730 12.619322 12.558679 48 H 9.812810 8.870144 4.630147 11.038661 10.193125 21 22 23 24 25 21 C 0.000000 22 C 6.876664 0.000000 23 C 5.078184 8.854900 0.000000 24 C 7.824601 2.538565 9.812297 0.000000 25 C 2.091044 7.662750 5.632866 7.947975 0.000000 26 C 8.829408 3.025451 11.106026 1.403795 9.023767 27 C 8.036852 3.778160 9.784875 1.403225 7.812195 28 C 9.876220 4.409445 12.213781 2.425971 9.857535 29 C 9.171651 4.960037 11.020388 2.426864 8.756710 30 C 10.036688 5.219097 12.180704 2.803780 9.740277 31 C 11.265889 6.624003 13.452533 4.232337 10.820526 32 H 4.950254 4.211220 4.844609 5.688424 6.038150 33 H 3.198083 3.824769 6.131997 4.665091 3.871317 34 H 2.646750 4.615216 5.107987 6.066488 4.137748 35 H 6.410844 4.871564 5.727242 4.901596 6.527969 36 H 6.153629 5.781592 4.315869 6.398565 6.582420 37 H 7.009736 4.634216 5.932766 5.355333 7.593267 38 H 3.677088 5.671040 5.124261 5.635897 3.138827 39 H 4.687615 7.285940 3.372894 7.435120 4.276388 40 H 5.058646 8.515411 2.162745 9.990323 6.336676 41 H 5.779242 9.439999 2.145544 9.850806 5.539165 42 H 1.081145 6.945194 5.176063 8.214221 3.150664 43 H 7.614921 1.080595 9.826308 2.948789 8.471272 44 H 3.136799 8.480343 6.223306 8.509489 1.081494 45 H 8.945870 2.727643 11.342280 2.165852 9.366181 46 H 7.472752 4.044676 8.889734 2.147374 7.147978 47 H 10.705051 5.068023 13.198560 3.408812 10.745052 48 H 9.528004 5.902218 11.180871 3.410001 8.893684 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718333 2.452913 2.452740 1.428558 32 H 6.810520 6.141345 8.078518 7.520930 8.394568 33 H 5.708484 5.023741 6.822103 6.258328 7.064863 34 H 7.066149 6.560723 8.294010 7.866590 8.653646 35 H 6.255853 4.668996 7.193441 5.858942 7.028329 36 H 7.707172 6.350299 8.764360 7.592843 8.719452 37 H 6.542103 5.514597 7.633456 6.769562 7.737444 38 H 6.934664 5.331817 7.797839 6.407207 7.572434 39 H 8.812585 7.055121 9.703368 8.132244 9.405396 40 H 11.149435 10.262816 12.389809 11.594994 12.599705 41 H 11.223676 9.517502 12.161549 10.599217 11.882323 42 H 9.151825 8.583949 10.278386 9.774436 10.567598 43 H 2.916968 4.325221 4.253999 5.325393 5.300532 44 H 9.582649 8.226079 10.304324 9.050219 10.063756 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384812 3.251646 0.000000 34 H 10.016968 2.606216 1.778850 0.000000 35 H 8.269230 3.059450 4.266824 4.749618 0.000000 36 H 9.998134 2.496746 4.716833 4.526854 1.776020 37 H 9.044979 2.473781 4.854941 4.877591 1.774120 38 H 8.742509 4.034329 2.601247 3.460971 3.493050 39 H 10.555989 4.319701 4.530221 4.581098 3.546425 40 H 13.958616 4.494194 6.149632 4.650788 6.437653 41 H 13.028848 5.806659 6.602041 6.115930 5.556286 42 H 11.842594 4.914948 3.580115 2.546624 6.846558 43 H 6.634820 5.143026 4.667072 5.398039 5.927128 44 H 11.047519 6.969084 4.766397 5.189974 7.122487 45 H 4.580813 6.844861 5.865914 7.050712 6.737462 46 H 4.596482 5.573979 4.588157 6.089753 3.781771 47 H 2.676233 8.956399 7.684995 9.113151 8.222535 48 H 2.676185 8.049025 6.780347 8.413790 6.059072 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990476 4.822313 0.000000 39 H 3.172067 4.712610 2.411791 0.000000 40 H 4.930474 6.132239 6.056359 4.951074 0.000000 41 H 4.521865 6.288922 4.768183 2.498499 4.300606 42 H 6.420133 7.187040 4.508409 5.357723 4.702281 43 H 6.815459 5.592497 6.667491 8.347234 9.355085 44 H 7.266485 8.339002 3.662842 4.660630 7.154874 45 H 8.032676 6.783809 7.431922 9.306716 11.177778 46 H 5.499958 4.866932 4.470357 6.054638 9.518163 47 H 9.758739 8.563437 8.810129 10.753472 13.285559 48 H 7.825648 7.159802 6.524726 8.119434 11.945093 41 42 43 44 45 41 H 0.000000 42 H 6.242877 0.000000 43 H 10.485525 7.610386 0.000000 44 H 5.806685 4.167879 9.291134 0.000000 45 H 11.654253 9.146180 2.249352 10.006747 0.000000 46 H 8.509523 8.080194 4.798975 7.538720 4.298493 47 H 13.207004 11.060189 4.700286 11.197326 2.451452 48 H 10.551815 10.217286 6.348166 9.072619 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741424 0.0622864 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2522449894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000000 0.000000 -0.000002 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1141. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3528 232. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000457 -0.000003101 -0.000002235 2 9 0.000000263 -0.000002307 -0.000000850 3 9 -0.000000226 0.000001408 -0.000000240 4 8 -0.000000187 0.000001407 0.000000563 5 7 -0.000000006 -0.000001117 0.000003018 6 7 0.000000075 -0.000000313 -0.000001437 7 7 -0.000000175 0.000000273 0.000003775 8 7 -0.000000098 -0.000001067 0.000005181 9 7 -0.000000281 0.000002434 -0.000000014 10 6 -0.000000049 0.000000041 0.000000128 11 6 0.000000020 -0.000000314 -0.000001599 12 6 0.000000096 -0.000001288 0.000001307 13 6 -0.000000158 0.000000445 -0.000000156 14 6 -0.000000021 0.000001075 -0.000002893 15 6 0.000000208 -0.000001112 -0.000001573 16 6 0.000000112 -0.000000761 -0.000000341 17 6 -0.000000145 0.000001963 0.000000463 18 6 0.000000091 -0.000001156 -0.000001418 19 6 0.000000211 -0.000000480 -0.000000367 20 6 -0.000000325 0.000002363 0.000000238 21 6 0.000000209 -0.000001927 0.000003828 22 6 0.000000447 -0.000002881 -0.000001828 23 6 -0.000000092 0.000001169 -0.000000259 24 6 0.000000146 -0.000000464 -0.000001096 25 6 -0.000000279 0.000000391 0.000005185 26 6 0.000000192 -0.000001373 -0.000001251 27 6 -0.000000111 0.000001265 -0.000000852 28 6 0.000000076 -0.000000636 -0.000000883 29 6 -0.000000189 0.000001946 -0.000000452 30 6 -0.000000115 0.000001050 -0.000000658 31 6 -0.000000248 0.000001761 -0.000000220 32 1 0.000000284 -0.000001356 -0.000002166 33 1 0.000000113 -0.000001479 0.000001452 34 1 0.000000282 -0.000002489 0.000000859 35 1 -0.000000148 0.000002074 -0.000002456 36 1 -0.000000054 0.000001593 -0.000002896 37 1 0.000000053 0.000000750 -0.000004100 38 1 -0.000000245 0.000001564 0.000001795 39 1 -0.000000371 0.000002944 0.000000648 40 1 0.000000172 -0.000001445 -0.000000837 41 1 -0.000000461 0.000003587 0.000000505 42 1 0.000000247 -0.000003003 0.000003401 43 1 0.000000583 -0.000003822 -0.000001941 44 1 -0.000000353 0.000001189 0.000006061 45 1 0.000000387 -0.000002632 -0.000001570 46 1 -0.000000191 0.000001927 -0.000000634 47 1 0.000000195 -0.000001345 -0.000001050 48 1 -0.000000392 0.000003251 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006061 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000034 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= -2.27D-11 DEPred=-3.29D-12 R= 6.90D+00 Trust test= 6.90D+00 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.95265412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59498 0.40502 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 -0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 -0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86956 0.00000 -0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85445 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 -0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 -0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 -0.00000 0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 0.00000 -0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 -0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 -0.00000 0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 0.00000 -0.00000 0.00000 -0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 -0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 -0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 0.00000 -0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 -0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 -0.00000 0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 -0.00000 0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00000 0.00000 3.14047 D5 -2.80481 0.00000 -0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 -0.00000 0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00001 -2.06823 D15 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 -0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00000 0.00001 -0.92453 D31 1.24660 0.00000 0.00000 0.00000 0.00001 1.24660 D32 -2.98885 0.00000 0.00000 0.00000 0.00001 -2.98884 D33 -2.99464 0.00000 0.00000 0.00000 0.00001 -2.99463 D34 -0.82350 0.00000 0.00000 0.00000 0.00000 -0.82350 D35 1.22424 0.00000 0.00000 0.00000 0.00001 1.22424 D36 1.17167 0.00000 0.00000 0.00000 0.00001 1.17167 D37 -2.94038 -0.00000 0.00000 0.00000 0.00000 -2.94038 D38 -0.89265 -0.00000 0.00000 0.00000 0.00000 -0.89264 D39 1.15748 0.00000 -0.00000 -0.00000 -0.00000 1.15747 D40 -0.92716 0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98932 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 -0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92719 0.00000 0.00001 0.00000 0.00001 1.92720 D64 -1.24574 0.00000 0.00001 0.00001 0.00001 -1.24573 D65 -2.17266 -0.00000 0.00001 0.00000 0.00001 -2.17265 D66 0.93759 0.00000 0.00001 0.00001 0.00001 0.93761 D67 -0.11051 -0.00000 0.00001 0.00000 0.00001 -0.11050 D68 2.99974 0.00000 0.00001 0.00001 0.00001 2.99975 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13868 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12048 -0.00000 -0.00001 -0.00000 -0.00001 -3.12049 D90 0.02143 -0.00000 -0.00001 -0.00000 -0.00001 0.02143 D91 0.02000 -0.00000 -0.00001 -0.00000 -0.00001 0.01999 D92 -3.12127 -0.00000 -0.00001 0.00000 -0.00001 -3.12128 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 0.00200 -0.00000 -0.00000 0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13991 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D106 0.00063 -0.00000 -0.00000 -0.00000 -0.00000 0.00063 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D108 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 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 0.000018 0.000004 NO Predicted change in Energy=-3.854226D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713814 2.562427 2 9 0 -3.569246 -1.143943 1.731360 3 9 0 -7.010180 -1.112382 -1.438978 4 8 0 -0.873666 0.291246 -1.258028 5 7 0 -2.131447 2.040656 0.731671 6 7 0 1.550466 -1.017454 0.229476 7 7 0 -1.824175 2.743493 -0.380991 8 7 0 -3.485703 3.761336 0.752614 9 7 0 8.661914 0.927610 -1.670994 10 6 0 -1.561454 -0.209449 -0.138606 11 6 0 -0.886590 -1.561883 0.255939 12 6 0 -1.438688 0.801549 1.026222 13 6 0 -3.038261 -0.457419 -0.476341 14 6 0 -0.805200 -2.513062 -0.941173 15 6 0 0.478579 -1.382910 0.865909 16 6 0 -3.968997 -0.908052 0.461439 17 6 0 -3.519369 -0.241682 -1.770110 18 6 0 2.652340 -0.968169 1.054882 19 6 0 -5.304114 -1.135593 0.170124 20 6 0 -4.850936 -0.455921 -2.113838 21 6 0 -3.122932 2.659245 1.391433 22 6 0 2.404348 -1.315438 2.360720 23 6 0 -5.722304 -0.899856 -1.131278 24 6 0 3.949158 -0.565487 0.491109 25 6 0 -2.666614 3.762959 -0.324974 26 6 0 5.113459 -0.519732 1.274020 27 6 0 4.034967 -0.215365 -0.865022 28 6 0 6.325591 -0.137010 0.724151 29 6 0 5.242147 0.168974 -1.426811 30 6 0 6.397459 0.210563 -0.633501 31 6 0 7.645500 0.605753 -1.205337 32 1 0 -1.526750 -2.011922 1.020664 33 1 0 -0.380781 1.026745 1.183400 34 1 0 -1.859950 0.400838 1.947997 35 1 0 -0.152254 -2.099687 -1.711239 36 1 0 -1.796767 -2.677409 -1.370562 37 1 0 -0.403631 -3.479074 -0.624224 38 1 0 -1.072798 1.246437 -1.314468 39 1 0 -2.815693 0.097114 -2.521988 40 1 0 -5.988986 -1.483990 0.933942 41 1 0 -5.210758 -0.284946 -3.122148 42 1 0 -3.536260 2.282179 2.316558 43 1 0 3.087457 -1.360547 3.196790 44 1 0 -2.681005 4.529525 -1.087732 45 1 0 5.079885 -0.786033 2.325158 46 1 0 3.137050 -0.249066 -1.471433 47 1 0 7.218677 -0.105810 1.339014 48 1 0 5.296465 0.437701 -2.476463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610614 4.273448 6.297596 0.000000 5 N 5.075422 3.634324 6.201242 2.932806 0.000000 6 N 2.562361 5.336957 8.722237 3.130780 4.812558 7 N 5.930104 4.755992 6.548416 2.772396 1.351449 8 N 7.155961 5.002667 6.401416 4.786120 2.189792 9 N 9.352613 12.863461 15.806009 9.565709 11.113429 10 C 3.861231 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369705 2.392980 3.841130 12 C 3.672127 2.970090 6.386068 2.407791 1.449849 13 C 5.017569 2.372172 4.139056 2.420126 2.919244 14 C 3.916346 4.081283 6.380556 2.822981 5.029282 15 C 1.749924 4.146203 7.840102 3.023652 4.307094 16 C 5.229516 1.352089 3.591953 3.738444 3.484896 17 C 6.259359 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260724 9.980202 4.400954 5.660575 19 C 6.536791 2.333944 2.345295 4.868713 4.524347 20 C 7.405311 4.111162 2.355570 4.136345 4.661056 21 C 5.958791 3.844344 6.111227 4.205504 1.342007 22 C 1.711966 6.009104 10.154421 5.140248 5.872870 23 C 7.497863 3.590255 1.341071 4.994405 5.001145 24 C 3.979085 7.641939 11.141428 5.201260 6.619940 25 C 7.072241 5.396382 6.623935 4.017219 2.090271 26 C 4.702262 8.717119 12.437613 6.550925 7.703142 27 C 4.977246 8.088728 11.096366 4.950332 6.757494 28 C 6.077374 9.996809 13.545230 7.479421 8.732913 29 C 6.294723 9.451902 12.319153 6.119363 7.907726 30 C 6.767010 10.332593 13.496806 7.298343 8.829223 31 C 8.191564 11.724170 14.757897 8.525132 10.069739 32 H 2.767123 2.330294 6.076760 3.305078 4.107623 33 H 3.270284 3.895953 7.443229 2.597011 2.072897 34 H 3.416092 2.314082 6.347149 3.356093 2.059650 35 H 4.385219 4.943761 6.933978 2.538187 5.198794 36 H 4.784486 3.887818 5.443681 3.110899 5.176054 37 H 3.821720 4.585056 7.064810 3.852006 5.940642 38 H 5.207876 4.606868 6.389995 0.977358 2.436843 39 H 6.469668 4.494334 4.497723 2.325242 3.851214 40 H 6.938360 2.570340 2.609920 5.841463 5.229211 41 H 8.360997 5.195092 2.599159 4.755766 5.453670 42 H 5.866389 3.475896 6.139642 4.881689 2.131596 43 H 2.446067 6.819538 11.113694 6.185816 6.699399 44 H 8.005373 6.397224 7.120129 4.610692 3.131567 45 H 4.432918 8.676875 12.666684 7.031680 7.907760 46 H 4.909958 7.485526 10.183940 4.052570 6.152524 47 H 6.775320 10.844857 14.532405 8.508131 9.612543 48 H 7.118627 9.940232 12.447194 6.290990 8.248362 6 7 8 9 10 6 N 0.000000 7 N 5.089754 0.000000 8 N 6.962291 2.254271 0.000000 9 N 7.613656 10.720056 12.707025 0.000000 10 C 3.236109 2.974499 4.501571 10.399922 0.000000 11 C 2.497268 4.452080 5.944639 10.054083 1.562109 12 C 3.588679 2.428991 3.609082 10.455287 1.547260 13 C 4.676349 3.424754 4.416835 11.842281 1.535094 14 C 3.025959 5.383631 7.030083 10.099362 2.553950 15 C 1.299056 4.887192 6.495509 8.873632 2.558866 16 C 5.525419 4.317839 4.703354 12.940512 2.577667 17 C 5.504852 3.703323 4.731746 12.237676 2.548779 18 C 1.377625 5.989771 7.754686 6.865810 4.444787 19 C 6.855855 5.240326 5.256028 14.237151 3.867889 20 C 6.839912 4.732894 5.278793 13.590710 3.844864 21 C 6.058788 2.198944 1.324499 12.298765 3.606749 22 C 2.315191 6.470882 7.940550 7.774517 4.816371 23 C 7.399910 5.388166 5.502558 14.509881 4.332982 24 C 2.454883 6.711281 8.606216 5.395748 5.557891 25 C 6.398713 1.323689 1.353553 11.755277 4.127486 26 C 3.746160 7.843372 9.620031 4.833161 6.829806 27 C 2.830904 6.581693 8.659756 4.833696 5.643372 28 C 4.880748 8.714203 10.557434 3.511203 7.934424 29 C 4.216563 7.593076 9.686606 3.511404 6.934815 30 C 5.074061 8.606670 10.592743 2.591969 7.985339 31 C 6.468611 9.742907 11.734350 1.163411 9.304326 32 H 3.329295 4.966596 6.102447 10.940509 2.143366 33 H 2.969585 2.734581 4.159820 9.483023 2.160987 34 H 4.073794 3.303558 3.919816 11.139309 2.194416 35 H 2.799440 5.293513 7.178722 9.319641 2.834082 36 H 4.064424 5.510552 6.986975 11.066636 2.768378 37 H 3.256820 6.387289 7.988641 10.134037 3.502403 38 H 3.793478 1.917583 4.052117 9.746454 1.934177 39 H 5.279788 3.545462 4.959683 11.539037 2.710647 40 H 7.586650 6.078347 5.814872 15.074826 4.730523 41 H 7.581828 5.306066 5.861910 14.000971 4.714302 42 H 6.412353 3.228129 2.153226 12.904685 4.016952 43 H 3.359316 7.332653 8.684130 7.746326 5.836289 44 H 7.099955 2.103223 2.150471 11.915360 4.961059 45 H 4.111233 8.212603 9.824498 5.633537 7.107036 46 H 2.449645 5.895611 8.055468 5.652301 4.884049 47 H 5.847288 9.635877 11.396597 3.494430 8.904201 48 H 4.844801 7.772465 9.929752 3.495001 7.274300 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070553 0.000000 15 C 1.505916 2.910923 3.876381 2.488147 0.000000 16 C 3.157683 3.105508 1.395984 3.814838 4.491105 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457492 5.915104 4.280831 2.221027 19 C 4.438874 4.407601 2.451923 4.834525 5.829650 20 C 4.749214 4.804648 2.442783 4.687745 6.175916 21 C 4.910041 2.533988 3.634466 6.129086 5.439308 22 C 3.914220 4.586005 6.197347 4.757941 2.438770 23 C 5.074129 5.089101 2.797995 5.178464 6.532461 24 C 4.942932 5.584265 7.054904 5.333704 3.585188 25 C 5.644457 3.479007 4.239414 6.575181 6.147391 26 C 6.174395 6.688633 8.337757 6.626535 4.732203 27 C 5.224117 5.879780 7.088034 5.358398 4.123976 28 C 7.366481 7.826632 9.445929 7.698513 5.979959 29 C 6.587028 7.145004 8.358285 6.633217 5.509672 30 C 7.549175 8.031759 9.460641 7.706562 6.310351 31 C 8.923595 9.356317 10.761251 9.011721 7.720725 32 H 1.094141 2.814854 2.634799 2.149553 2.107356 33 H 2.795894 1.092971 3.466942 4.150201 2.577933 34 H 2.768170 1.089816 2.828858 4.236816 3.133909 35 H 2.167550 4.191154 3.542747 1.090972 2.748347 36 H 2.172171 4.239805 2.696163 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787451 3.751570 39 H 3.767039 3.870680 2.131130 3.654322 4.951822 40 H 5.147834 5.092879 3.427757 5.607734 6.468712 41 H 5.633868 5.711214 3.427796 5.397231 7.034109 42 H 5.103305 2.873507 3.943816 6.408263 5.626384 43 H 4.947948 5.465529 7.199441 5.796879 3.498536 44 H 6.490811 4.462057 5.036968 7.289592 6.982590 45 H 6.362581 6.833699 8.594224 6.948796 4.863917 46 H 4.571322 5.317843 6.258442 4.576919 3.717020 47 H 8.305935 8.710402 10.422280 8.681976 6.876317 48 H 7.049435 7.600229 8.617970 6.949420 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648150 6.826299 0.000000 19 C 1.385344 2.783685 8.007247 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782370 4.309048 6.828263 4.544221 4.997718 22 C 6.662789 7.301173 1.373794 8.015700 8.567356 23 C 2.368734 2.386257 8.655555 1.387120 1.386284 24 C 7.925618 7.810048 1.470282 9.276374 9.178204 25 C 4.912535 4.341976 7.251128 5.585459 5.076440 26 C 9.126998 9.158043 2.511219 10.493984 10.524772 27 C 8.142651 7.608408 2.482821 9.441228 8.976452 28 C 10.326765 10.156551 3.780605 11.685639 11.535625 29 C 9.464178 8.777850 3.762843 10.745963 10.135721 30 C 10.483969 9.991991 4.273869 11.806133 11.364946 31 C 11.830735 11.211218 5.702409 13.138367 12.574317 32 H 2.737852 3.859106 4.307597 3.969868 4.826640 33 H 4.140044 4.492533 3.632633 5.471896 5.749118 34 H 2.893291 4.121992 4.799229 4.169379 5.116497 35 H 4.550610 3.846181 4.098477 5.568723 4.994164 36 H 3.347452 3.009944 5.347788 4.129455 3.849081 37 H 4.527765 4.636980 4.296860 5.489775 5.580048 38 H 4.022890 2.899623 4.939124 5.077610 4.220349 39 H 3.352806 1.084095 6.620288 3.867722 2.148174 40 H 2.152978 3.867071 8.657552 1.083442 3.411898 41 H 3.843479 2.165798 8.929877 3.401673 1.084156 42 H 3.715683 4.803229 7.103194 4.406092 5.371589 43 H 7.581586 8.340989 2.220599 8.923552 9.593707 44 H 5.798802 4.892127 7.953616 6.368396 5.533187 45 H 9.239622 9.540162 2.745860 10.611023 10.882779 46 H 7.393657 6.663120 2.671015 8.644877 8.016446 47 H 11.250679 11.179925 4.655730 12.619313 12.558675 48 H 9.812804 8.870142 4.630147 11.038658 10.193126 21 22 23 24 25 21 C 0.000000 22 C 6.876660 0.000000 23 C 5.078189 8.854899 0.000000 24 C 7.824573 2.538564 9.812295 0.000000 25 C 2.091044 7.662749 5.632869 7.947949 0.000000 26 C 8.829373 3.025450 11.106022 1.403794 9.023734 27 C 8.036821 3.778160 9.784874 1.403225 7.812164 28 C 9.876178 4.409444 12.213776 2.425971 9.857494 29 C 9.171614 4.960037 11.020387 2.426864 8.756671 30 C 10.036646 5.219097 12.180701 2.803779 9.740233 31 C 11.265841 6.624003 13.452529 4.232337 10.820476 32 H 4.950260 4.211220 4.844607 5.688424 6.038153 33 H 3.198082 3.824768 6.131997 4.665067 3.871317 34 H 2.646750 4.615212 5.107986 6.066469 4.137748 35 H 6.410846 4.871562 5.727251 4.901601 6.527968 36 H 6.153634 5.781592 4.315877 6.398570 6.582419 37 H 7.009739 4.634217 5.932770 5.355346 7.593267 38 H 3.677088 5.671045 5.124260 5.635887 3.138827 39 H 4.687620 7.285943 3.372894 7.435120 4.276391 40 H 5.058651 8.515407 2.162745 9.990318 6.336679 41 H 5.779247 9.440000 2.145544 9.850808 5.539169 42 H 1.081145 6.945187 5.176070 8.214193 3.150664 43 H 7.614918 1.080595 9.826306 2.948789 8.471273 44 H 3.136799 8.480343 6.223309 8.509463 1.081494 45 H 8.945837 2.727642 11.342275 2.165853 9.366151 46 H 7.472727 4.044676 8.889735 2.147374 7.147953 47 H 10.705006 5.068022 13.198554 3.408811 10.745009 48 H 9.527966 5.902218 11.180871 3.410001 8.893643 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452740 1.428558 32 H 6.810521 6.141346 8.078519 7.520931 8.394569 33 H 5.708457 5.023714 6.822072 6.258298 7.064830 34 H 7.066125 6.560703 8.293983 7.866566 8.653620 35 H 6.255858 4.669002 7.193449 5.858949 7.028337 36 H 7.707179 6.350304 8.764368 7.592850 8.719460 37 H 6.542119 5.514611 7.633475 6.769580 7.737463 38 H 6.934652 5.331803 7.797823 6.407190 7.572416 39 H 8.812583 7.055120 9.703366 8.132242 9.405393 40 H 11.149427 10.262812 12.389801 11.594990 12.599699 41 H 11.223675 9.517505 12.161548 10.599219 11.882323 42 H 9.151789 8.583919 10.278344 9.774399 10.567555 43 H 2.916968 4.325221 4.253998 5.325393 5.300531 44 H 9.582617 8.226048 10.304283 9.050178 10.063711 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384777 3.251650 0.000000 34 H 10.016940 2.606220 1.778850 0.000000 35 H 8.269239 3.059450 4.266818 4.749617 0.000000 36 H 9.998143 2.496747 4.716831 4.526857 1.776020 37 H 9.045000 2.473780 4.854939 4.877592 1.774120 38 H 8.742488 4.034330 2.601249 3.460971 3.493047 39 H 10.555986 4.319698 4.530222 4.581098 3.546428 40 H 13.958608 4.494194 6.149632 4.650787 6.437663 41 H 13.028848 5.806656 6.602042 6.115929 5.556295 42 H 11.842547 4.914955 3.580113 2.546625 6.846561 43 H 6.634819 5.143026 4.667074 5.398036 5.927125 44 H 11.047467 6.969086 4.766396 5.189974 7.122485 45 H 4.580813 6.844862 5.865889 7.050689 6.737468 46 H 4.596482 5.573979 4.588134 6.089736 3.781776 47 H 2.676233 8.956400 7.684963 9.113123 8.222543 48 H 2.676185 8.049026 6.780317 8.413767 6.059080 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990470 4.822310 0.000000 39 H 3.172061 4.712608 2.411790 0.000000 40 H 4.930486 6.132245 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300607 42 H 6.420141 7.187044 4.508409 5.357728 4.702288 43 H 6.815459 5.592495 6.667498 8.347238 9.355080 44 H 7.266483 8.339001 3.662841 4.660633 7.154877 45 H 8.032683 6.783825 7.431912 9.306714 11.177769 46 H 5.499962 4.866944 4.470345 6.054639 9.518162 47 H 9.758747 8.563457 8.810112 10.753468 13.285549 48 H 7.825655 7.159820 6.524707 8.119433 11.945090 41 42 43 44 45 41 H 0.000000 42 H 6.242884 0.000000 43 H 10.485527 7.610380 0.000000 44 H 5.806689 4.167878 9.291137 0.000000 45 H 11.654251 9.146145 2.249351 10.006717 0.000000 46 H 8.509527 8.080170 4.798975 7.538695 4.298494 47 H 13.207002 11.060143 4.700285 11.197282 2.451451 48 H 10.551819 10.217250 6.348166 9.072576 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741421 0.0622866 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2527488211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1345 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2420 661. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000438 -0.000003138 -0.000002057 2 9 0.000000315 -0.000002311 -0.000000750 3 9 -0.000000138 0.000001435 -0.000000229 4 8 -0.000000205 0.000001510 0.000000624 5 7 0.000000014 -0.000000954 0.000002906 6 7 0.000000097 -0.000000208 -0.000001346 7 7 -0.000000136 0.000000385 0.000003751 8 7 -0.000000032 -0.000001141 0.000005253 9 7 -0.000000256 0.000002405 -0.000000018 10 6 0.000000005 0.000000083 0.000000046 11 6 0.000000128 -0.000000404 -0.000001704 12 6 0.000000117 -0.000001358 0.000001307 13 6 -0.000000016 0.000000423 0.000000040 14 6 -0.000000035 0.000001091 -0.000002839 15 6 0.000000169 -0.000001065 -0.000001653 16 6 0.000000096 -0.000000782 -0.000000437 17 6 -0.000000270 0.000002013 0.000000296 18 6 0.000000217 -0.000001232 -0.000001471 19 6 0.000000037 -0.000000468 -0.000000560 20 6 -0.000000294 0.000002351 0.000000273 21 6 0.000000023 -0.000001872 0.000003854 22 6 0.000000372 -0.000002796 -0.000001844 23 6 -0.000000125 0.000001091 -0.000000124 24 6 0.000000080 -0.000000442 -0.000001187 25 6 -0.000000226 0.000000226 0.000005124 26 6 0.000000257 -0.000001344 -0.000001275 27 6 -0.000000092 0.000001209 -0.000000726 28 6 0.000000140 -0.000000609 -0.000001108 29 6 -0.000000134 0.000001966 -0.000000377 30 6 -0.000000049 0.000001039 -0.000000545 31 6 -0.000000380 0.000001755 -0.000000174 32 1 0.000000221 -0.000001344 -0.000002124 33 1 0.000000133 -0.000001501 0.000001428 34 1 0.000000253 -0.000002513 0.000000899 35 1 -0.000000158 0.000002076 -0.000002440 36 1 -0.000000092 0.000001575 -0.000002920 37 1 0.000000065 0.000000719 -0.000004103 38 1 -0.000000249 0.000001542 0.000001801 39 1 -0.000000376 0.000002959 0.000000647 40 1 0.000000213 -0.000001442 -0.000000841 41 1 -0.000000437 0.000003583 0.000000534 42 1 0.000000226 -0.000003038 0.000003436 43 1 0.000000499 -0.000003811 -0.000002033 44 1 -0.000000358 0.000001192 0.000006077 45 1 0.000000365 -0.000002662 -0.000001589 46 1 -0.000000220 0.000001919 -0.000000651 47 1 0.000000181 -0.000001356 -0.000001075 48 1 -0.000000385 0.000003240 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001643 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 0.000000028 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 1.96D-11 DEPred=-3.85D-12 R=-5.07D+00 Trust test=-5.07D+00 RLast= 3.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.77684905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621601D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85445 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 0.00000 0.00000 1.90527 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 -0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10596 D12 -3.11945 -0.00000 0.00000 -0.00000 -0.00000 -3.11946 D13 2.12778 -0.00000 0.00000 -0.00001 -0.00001 2.12777 D14 -2.06823 -0.00000 0.00000 -0.00001 -0.00001 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00001 -0.00001 -0.01047 D16 -0.00372 0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00001 -0.00001 -3.13712 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24659 D32 -2.98884 -0.00000 0.00000 -0.00001 -0.00001 -2.98886 D33 -2.99463 -0.00000 0.00000 -0.00001 -0.00001 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82351 D35 1.22424 -0.00000 0.00000 -0.00001 -0.00001 1.22423 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00001 1.17166 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89264 -0.00000 0.00000 -0.00001 -0.00001 -0.89265 D39 1.15747 -0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01310 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06209 D62 -1.02573 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92720 -0.00000 0.00000 -0.00003 -0.00003 1.92717 D64 -1.24573 -0.00000 0.00000 -0.00003 -0.00003 -1.24576 D65 -2.17265 -0.00000 0.00000 -0.00003 -0.00003 -2.17268 D66 0.93761 -0.00000 0.00000 -0.00003 -0.00003 0.93758 D67 -0.11050 -0.00000 0.00000 -0.00003 -0.00003 -0.11053 D68 2.99975 -0.00000 0.00000 -0.00003 -0.00003 2.99972 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00001 0.00001 -3.14053 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12049 0.00000 0.00000 -0.00002 -0.00002 -3.12051 D90 0.02143 -0.00000 0.00000 -0.00003 -0.00003 0.02140 D91 0.01999 -0.00000 0.00000 -0.00003 -0.00003 0.01996 D92 -3.12128 -0.00000 0.00000 -0.00003 -0.00003 -3.12131 D93 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 0.00000 -0.00001 -0.00001 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00063 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-8.599708D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751644 -1.713750 2.562436 2 9 0 -3.569253 -1.143971 1.731344 3 9 0 -7.010162 -1.112412 -1.439022 4 8 0 -0.873666 0.291288 -1.258004 5 7 0 -2.131487 2.040659 0.731705 6 7 0 1.550476 -1.017438 0.229474 7 7 0 -1.824213 2.743515 -0.380945 8 7 0 -3.485773 3.761315 0.752652 9 7 0 8.661951 0.927501 -1.671029 10 6 0 -1.561458 -0.209428 -0.138594 11 6 0 -0.886582 -1.561860 0.255941 12 6 0 -1.438713 0.801558 1.026247 13 6 0 -3.038259 -0.457412 -0.476344 14 6 0 -0.805184 -2.513029 -0.941177 15 6 0 0.478586 -1.382878 0.865911 16 6 0 -3.968997 -0.908069 0.461423 17 6 0 -3.519359 -0.241662 -1.770113 18 6 0 2.652349 -0.968142 1.054880 19 6 0 -5.304109 -1.135624 0.170094 20 6 0 -4.850921 -0.455914 -2.113855 21 6 0 -3.122992 2.659222 1.391462 22 6 0 2.404352 -1.315383 2.360725 23 6 0 -5.722291 -0.899874 -1.131308 24 6 0 3.949172 -0.565484 0.491102 25 6 0 -2.666670 3.762966 -0.324926 26 6 0 5.113466 -0.519694 1.274021 27 6 0 4.034994 -0.215425 -0.865045 28 6 0 6.325603 -0.137000 0.724145 29 6 0 5.242180 0.168886 -1.426840 30 6 0 6.397485 0.210509 -0.633522 31 6 0 7.645531 0.605670 -1.205366 32 1 0 -1.526737 -2.011909 1.020663 33 1 0 -0.380811 1.026766 1.183435 34 1 0 -1.859977 0.400832 1.948014 35 1 0 -0.152245 -2.099643 -1.711243 36 1 0 -1.796750 -2.677385 -1.370565 37 1 0 -0.403603 -3.479039 -0.624236 38 1 0 -1.072808 1.246477 -1.314434 39 1 0 -2.815682 0.097153 -2.521982 40 1 0 -5.988981 -1.484039 0.933902 41 1 0 -5.210738 -0.284930 -3.122166 42 1 0 -3.536326 2.282137 2.316576 43 1 0 3.087459 -1.360481 3.196797 44 1 0 -2.681064 4.529541 -1.087674 45 1 0 5.079881 -0.785943 2.325171 46 1 0 3.137083 -0.249153 -1.471464 47 1 0 7.218683 -0.105771 1.339015 48 1 0 5.296508 0.437563 -2.476504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753222 4.678896 0.000000 4 O 4.610594 4.273448 6.297597 0.000000 5 N 5.075392 3.634324 6.201240 2.932806 0.000000 6 N 2.562361 5.336970 8.722237 3.130785 4.812592 7 N 5.930071 4.755994 6.548417 2.772398 1.351449 8 N 7.155932 5.002662 6.401403 4.786118 2.189792 9 N 9.352613 12.863494 15.806017 9.565737 11.113529 10 C 3.861216 2.898496 5.674052 1.406006 2.478960 11 C 2.833157 3.090011 6.369704 2.392980 3.841130 12 C 3.672100 2.970091 6.386068 2.407791 1.449849 13 C 5.017563 2.372172 4.139056 2.420126 2.919242 14 C 3.916359 4.081270 6.380543 2.822988 5.029283 15 C 1.749924 4.146209 7.840103 3.023646 4.307098 16 C 5.229515 1.352089 3.591953 3.738444 3.484895 17 C 6.259353 3.616193 3.612967 2.746996 3.659819 18 C 2.537978 6.260739 9.980204 4.400952 5.660601 19 C 6.536794 2.333944 2.345295 4.868713 4.524346 20 C 7.405308 4.111162 2.355570 4.136346 4.661052 21 C 5.958764 3.844339 6.111215 4.205502 1.342007 22 C 1.711966 6.009114 10.154425 5.140233 5.872866 23 C 7.497865 3.590255 1.341071 4.994406 5.001143 24 C 3.979086 7.641960 11.141432 5.201268 6.619991 25 C 7.072210 5.396381 6.623929 4.017219 2.090271 26 C 4.702262 8.717136 12.437614 6.550922 7.703171 27 C 4.977247 8.088758 11.096373 4.950365 6.757589 28 C 6.077374 9.996830 13.545233 7.479426 8.732962 29 C 6.294724 9.451934 12.319162 6.119400 7.907832 30 C 6.767011 10.332621 13.496812 7.298365 8.829306 31 C 8.191564 11.724201 14.757904 8.525158 10.069832 32 H 2.767126 2.330290 6.076766 3.305078 4.107618 33 H 3.270249 3.895955 7.443229 2.597010 2.072897 34 H 3.416070 2.314084 6.347150 3.356093 2.059650 35 H 4.385232 4.943749 6.933957 2.538193 5.198797 36 H 4.784496 3.887797 5.443665 3.110912 5.176053 37 H 3.821743 4.585045 7.064801 3.852011 5.940642 38 H 5.207850 4.606869 6.389996 0.977358 2.436844 39 H 6.469659 4.494334 4.497723 2.325243 3.851209 40 H 6.938366 2.570340 2.609920 5.841463 5.229211 41 H 8.360994 5.195092 2.599159 4.755767 5.453665 42 H 5.866366 3.475887 6.139626 4.881686 2.131596 43 H 2.446067 6.819549 11.113699 6.185799 6.699390 44 H 8.005340 6.397224 7.120124 4.610693 3.131566 45 H 4.432917 8.676885 12.666683 7.031663 7.907758 46 H 4.909960 7.485560 10.183950 4.052622 6.152642 47 H 6.775319 10.844876 14.532406 8.508130 9.612578 48 H 7.118628 9.940269 12.447205 6.291040 8.248492 6 7 8 9 10 6 N 0.000000 7 N 5.089784 0.000000 8 N 6.962327 2.254271 0.000000 9 N 7.613657 10.720161 12.707160 0.000000 10 C 3.236122 2.974500 4.501567 10.399954 0.000000 11 C 2.497268 4.452081 5.944636 10.054083 1.562109 12 C 3.588711 2.428991 3.609081 10.455361 1.547260 13 C 4.676355 3.424754 4.416826 11.842304 1.535094 14 C 3.025946 5.383636 7.030078 10.099335 2.553951 15 C 1.299056 4.887193 6.495513 8.873633 2.558866 16 C 5.525427 4.317841 4.703346 12.940537 2.577666 17 C 5.504853 3.703322 4.731733 12.237690 2.548779 18 C 1.377625 5.989791 7.754718 6.865810 4.444794 19 C 6.855861 5.240328 5.256018 14.237171 3.867889 20 C 6.839912 4.732894 5.278779 13.590719 3.844864 21 C 6.058824 2.198945 1.324499 12.298885 3.606746 22 C 2.315191 6.470871 7.940550 7.774517 4.816366 23 C 7.399912 5.388167 5.502545 14.509894 4.332982 24 C 2.454883 6.711327 8.606277 5.395748 5.557907 25 C 6.398745 1.323689 1.353553 11.755403 4.127485 26 C 3.746161 7.843394 9.620071 4.833160 6.829813 27 C 2.830905 6.581792 8.659869 4.833696 5.643407 28 C 4.880749 8.714247 10.557498 3.511202 7.934437 29 C 4.216564 7.593189 9.686738 3.511404 6.934853 30 C 5.074062 8.606754 10.592850 2.591969 7.985366 31 C 6.468612 9.743003 11.734473 1.163411 9.304356 32 H 3.329293 4.966594 6.102439 10.940507 2.143366 33 H 2.969626 2.734579 4.159822 9.483109 2.160987 34 H 4.073826 3.303558 3.919815 11.139381 2.194416 35 H 2.799430 5.293519 7.178719 9.319617 2.834081 36 H 4.064416 5.510559 6.986967 11.066612 2.768380 37 H 3.256797 6.387293 7.988637 10.133984 3.502404 38 H 3.793492 1.917585 4.052117 9.746509 1.934177 39 H 5.279788 3.545460 4.959670 11.539049 2.710647 40 H 7.586656 6.078350 5.814864 15.074846 4.730523 41 H 7.581825 5.306064 5.861894 14.000974 4.714302 42 H 6.412389 3.228129 2.153226 12.904804 4.016946 43 H 3.359316 7.332636 8.684125 7.746325 5.836282 44 H 7.099985 2.103223 2.150471 11.915493 4.961059 45 H 4.111233 8.212591 9.824500 5.633536 7.107031 46 H 2.449647 5.895740 8.055604 5.652301 4.884097 47 H 5.847289 9.635905 11.396647 3.494429 8.904210 48 H 4.844802 7.772609 9.929916 3.495001 7.274347 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531156 3.906226 3.070547 0.000000 15 C 1.505915 2.910928 3.876382 2.488147 0.000000 16 C 3.157681 3.105509 1.395984 3.814826 4.491108 17 C 3.574820 3.638272 1.397085 3.634968 4.922862 18 C 3.676253 4.457516 5.915109 4.280824 2.221027 19 C 4.438873 4.407601 2.451923 4.834511 5.829653 20 C 4.749214 4.804647 2.442783 4.687738 6.175914 21 C 4.910037 2.533987 3.634457 6.129080 5.439314 22 C 3.914219 4.586003 6.197346 4.757945 2.438770 23 C 5.074128 5.089101 2.797996 5.178452 6.532462 24 C 4.942932 5.584307 7.054915 5.333690 3.585189 25 C 5.644457 3.479006 4.239410 6.575181 6.147393 26 C 6.174396 6.688658 8.337762 6.626530 4.732203 27 C 5.224117 5.879856 7.088057 5.358368 4.123978 28 C 7.366482 7.826670 9.445939 7.698502 5.979960 29 C 6.587029 7.145085 8.358311 6.633185 5.509673 30 C 7.549176 8.031822 9.460660 7.706539 6.310352 31 C 8.923595 9.356387 10.761273 9.011696 7.720726 32 H 1.094141 2.814849 2.634803 2.149553 2.107356 33 H 2.795896 1.092971 3.466941 4.150207 2.577939 34 H 2.768170 1.089816 2.828858 4.236814 3.133918 35 H 2.167550 4.191159 3.542736 1.090972 2.748349 36 H 2.172171 4.239804 2.696157 1.092973 3.443070 37 H 2.164153 4.703090 4.011673 1.093112 2.718950 38 H 3.222967 2.410524 2.732880 3.787457 3.751565 39 H 3.767042 3.870679 2.131131 3.654326 4.951819 40 H 5.147832 5.092879 3.427757 5.607718 6.468716 41 H 5.633869 5.711212 3.427796 5.397226 7.034107 42 H 5.103300 2.873507 3.943804 6.408253 5.626391 43 H 4.947948 5.465523 7.199439 5.796884 3.498535 44 H 6.490811 4.462057 5.036964 7.289594 6.982591 45 H 6.362581 6.833698 8.594220 6.948802 4.863917 46 H 4.571324 5.317937 6.258473 4.576877 3.717022 47 H 8.305935 8.710430 10.422286 8.681970 6.876317 48 H 7.049436 7.600327 8.618003 6.949379 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648159 6.826298 0.000000 19 C 1.385344 2.783685 8.007254 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782362 4.309036 6.828295 4.544212 4.997705 22 C 6.662794 7.301168 1.373794 8.015706 8.567354 23 C 2.368734 2.386258 8.655558 1.387120 1.386285 24 C 7.925632 7.810052 1.470282 9.276384 9.178205 25 C 4.912532 4.341969 7.251153 5.585455 5.076432 26 C 9.127008 9.158041 2.511219 10.493992 10.524770 27 C 8.142674 7.608422 2.482822 9.441245 8.976461 28 C 10.326779 10.156553 3.780605 11.685650 11.535625 29 C 9.464203 8.777867 3.762843 10.745983 10.135732 30 C 10.483990 9.992001 4.273870 11.806149 11.364952 31 C 11.830759 11.211231 5.702409 13.138385 12.574325 32 H 2.737854 3.859112 4.307596 3.969871 4.826647 33 H 4.140044 4.492532 3.632664 5.471896 5.749117 34 H 2.893292 4.121992 4.799256 4.169381 5.116497 35 H 4.550595 3.846169 4.098473 5.568704 4.994147 36 H 3.347434 3.009945 5.347783 4.129434 3.849075 37 H 4.527756 4.636980 4.296845 5.489765 5.580044 38 H 4.022891 2.899623 4.939128 5.077611 4.220350 39 H 3.352806 1.084095 6.620284 3.867723 2.148173 40 H 2.152978 3.867071 8.657562 1.083442 3.411898 41 H 3.843479 2.165798 8.929873 3.401672 1.084156 42 H 3.715671 4.803215 7.103230 4.406078 5.371573 43 H 7.581591 8.340984 2.220599 8.923559 9.593704 44 H 5.798799 4.892120 7.953638 6.368393 5.533181 45 H 9.239624 9.540154 2.745860 10.611026 10.882771 46 H 7.393685 6.663142 2.671016 8.644898 8.016460 47 H 11.250690 11.179924 4.655730 12.619322 12.558673 48 H 9.812835 8.870167 4.630147 11.038681 10.193142 21 22 23 24 25 21 C 0.000000 22 C 6.876662 0.000000 23 C 5.078178 8.854901 0.000000 24 C 7.824633 2.538564 9.812300 0.000000 25 C 2.091044 7.662742 5.632863 7.948003 0.000000 26 C 8.829413 3.025449 11.106024 1.403795 9.023764 27 C 8.036926 3.778160 9.784885 1.403225 7.812274 28 C 9.876240 4.409443 12.213781 2.425971 9.857549 29 C 9.171733 4.960037 11.020400 2.426864 8.756799 30 C 10.036743 5.219097 12.180710 2.803780 9.740333 31 C 11.265952 6.624003 13.452540 4.232337 10.820591 32 H 4.950251 4.211221 4.844613 5.688423 6.038148 33 H 3.198084 3.824762 6.131997 4.665119 3.871317 34 H 2.646750 4.615216 5.107987 6.066512 4.137748 35 H 6.410843 4.871568 5.727232 4.901590 6.527970 36 H 6.153624 5.781595 4.315862 6.398558 6.582420 37 H 7.009733 4.634222 5.932762 5.355318 7.593267 38 H 3.677087 5.671029 5.124261 5.635907 3.138828 39 H 4.687609 7.285935 3.372894 7.435120 4.276382 40 H 5.058643 8.515416 2.162745 9.990330 6.336676 41 H 5.779234 9.439996 2.145544 9.850805 5.539160 42 H 1.081145 6.945196 5.176054 8.214254 3.150664 43 H 7.614916 1.080595 9.826309 2.948789 8.471260 44 H 3.136799 8.480333 6.223304 8.509515 1.081494 45 H 8.945842 2.727641 11.342273 2.165852 9.366143 46 H 7.472852 4.044677 8.889750 2.147374 7.148090 47 H 10.705054 5.068021 13.198557 3.408812 10.745047 48 H 9.528111 5.902218 11.180887 3.410001 8.893807 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403278 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810520 6.141344 8.078518 7.520929 8.394567 33 H 5.708487 5.023807 6.822118 6.258396 7.064906 34 H 7.066154 6.560774 8.294024 7.866642 8.653682 35 H 6.255857 4.668972 7.193441 5.858918 7.028317 36 H 7.707175 6.350279 8.764359 7.592823 8.719441 37 H 6.542106 5.514554 7.633451 6.769519 7.737418 38 H 6.934655 5.331862 7.797840 6.407254 7.572459 39 H 8.812577 7.055133 9.703364 8.132258 9.405401 40 H 11.149438 10.262830 12.389814 11.595009 12.599716 41 H 11.223669 9.517509 12.161544 10.599225 11.882324 42 H 9.151834 8.584020 10.278409 9.774515 10.567653 43 H 2.916966 4.325221 4.253997 5.325393 5.300531 44 H 9.582644 8.226159 10.304336 9.050312 10.063813 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794766 0.000000 33 H 8.384859 3.251644 0.000000 34 H 10.017008 2.606213 1.778850 0.000000 35 H 8.269216 3.059450 4.266830 4.749619 0.000000 36 H 9.998121 2.496745 4.716836 4.526851 1.776020 37 H 9.044950 2.473782 4.854944 4.877591 1.774119 38 H 8.742538 4.034329 2.601247 3.460971 3.493052 39 H 10.555996 4.319705 4.530220 4.581097 3.546422 40 H 13.958628 4.494196 6.149633 4.650789 6.437644 41 H 13.028851 5.806664 6.602040 6.115929 5.556279 42 H 11.842658 4.914943 3.580117 2.546624 6.846555 43 H 6.634818 5.143027 4.667063 5.398037 5.927132 44 H 11.047588 6.969083 4.766396 5.189973 7.122488 45 H 4.580812 6.844862 5.865887 7.050695 6.737476 46 H 4.596481 5.573977 4.588249 6.089820 3.781730 47 H 2.676233 8.956399 7.684996 9.113155 8.222541 48 H 2.676184 8.049023 6.780433 8.413857 6.059038 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990482 4.822315 0.000000 39 H 3.172073 4.712612 2.411790 0.000000 40 H 4.930461 6.132232 6.056360 4.951074 0.000000 41 H 4.521865 6.288922 4.768182 2.498499 4.300606 42 H 6.420124 7.187035 4.508408 5.357716 4.702275 43 H 6.815463 5.592504 6.667478 8.347228 9.355091 44 H 7.266487 8.339003 3.662842 4.660625 7.154875 45 H 8.032688 6.783831 7.431894 9.306700 11.177776 46 H 5.499927 4.866869 4.470430 6.054661 9.518181 47 H 9.758743 8.563442 8.810119 10.753463 13.285561 48 H 7.825620 7.159744 6.524794 8.119457 11.945112 41 42 43 44 45 41 H 0.000000 42 H 6.242867 0.000000 43 H 10.485522 7.610386 0.000000 44 H 5.806680 4.167879 9.291120 0.000000 45 H 11.654241 9.146158 2.249349 10.006705 0.000000 46 H 8.509536 8.080287 4.798976 7.538836 4.298493 47 H 13.206996 11.060196 4.700283 11.197318 2.451451 48 H 10.551829 10.217388 6.348166 9.072750 4.959837 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741430 0.0622861 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2515858848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2419 920. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3021 262. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000437 -0.000003098 -0.000002227 2 9 0.000000270 -0.000002300 -0.000000855 3 9 -0.000000225 0.000001413 -0.000000235 4 8 -0.000000180 0.000001410 0.000000557 5 7 0.000000089 -0.000001138 0.000002929 6 7 0.000000072 -0.000000288 -0.000001412 7 7 -0.000000259 0.000000287 0.000003812 8 7 -0.000000103 -0.000000981 0.000005109 9 7 -0.000000278 0.000002441 -0.000000014 10 6 -0.000000017 0.000000032 0.000000147 11 6 0.000000031 -0.000000295 -0.000001603 12 6 0.000000091 -0.000001291 0.000001320 13 6 -0.000000139 0.000000447 -0.000000156 14 6 -0.000000015 0.000001074 -0.000002893 15 6 0.000000214 -0.000001123 -0.000001574 16 6 0.000000113 -0.000000774 -0.000000298 17 6 -0.000000172 0.000001963 0.000000428 18 6 0.000000105 -0.000001162 -0.000001438 19 6 0.000000178 -0.000000473 -0.000000391 20 6 -0.000000332 0.000002354 0.000000250 21 6 0.000000210 -0.000001931 0.000003838 22 6 0.000000452 -0.000002879 -0.000001844 23 6 -0.000000082 0.000001173 -0.000000274 24 6 0.000000137 -0.000000469 -0.000001080 25 6 -0.000000252 0.000000342 0.000005215 26 6 0.000000183 -0.000001388 -0.000001248 27 6 -0.000000131 0.000001259 -0.000000847 28 6 0.000000075 -0.000000660 -0.000000853 29 6 -0.000000248 0.000001960 -0.000000476 30 6 -0.000000085 0.000001062 -0.000000632 31 6 -0.000000188 0.000001774 -0.000000246 32 1 0.000000273 -0.000001357 -0.000002163 33 1 0.000000104 -0.000001483 0.000001452 34 1 0.000000279 -0.000002494 0.000000857 35 1 -0.000000150 0.000002072 -0.000002453 36 1 -0.000000063 0.000001589 -0.000002900 37 1 0.000000055 0.000000745 -0.000004099 38 1 -0.000000244 0.000001561 0.000001799 39 1 -0.000000369 0.000002934 0.000000648 40 1 0.000000172 -0.000001441 -0.000000831 41 1 -0.000000452 0.000003584 0.000000510 42 1 0.000000232 -0.000003019 0.000003451 43 1 0.000000572 -0.000003830 -0.000001952 44 1 -0.000000357 0.000001186 0.000006066 45 1 0.000000394 -0.000002642 -0.000001583 46 1 -0.000000197 0.000001937 -0.000000625 47 1 0.000000200 -0.000001352 -0.000001048 48 1 -0.000000397 0.000003267 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000039 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= -1.77D-11 DEPred=-8.60D-12 R= 2.06D+00 Trust test= 2.06D+00 RLast= 9.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-3.17510232D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621607D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 -0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 -0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 -0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85445 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87694 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 -0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89932 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 -0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 -0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09830 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00001 -0.00001 3.14046 D5 -2.80481 0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72555 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10596 0.00000 0.00000 0.00001 0.00001 1.10597 D12 -3.11946 0.00000 0.00000 0.00001 0.00001 -3.11945 D13 2.12777 0.00000 0.00000 0.00001 0.00001 2.12778 D14 -2.06823 0.00000 0.00000 0.00001 0.00001 -2.06822 D15 -0.01047 0.00000 0.00000 0.00001 0.00001 -0.01046 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 -0.00001 -0.00001 0.03299 D20 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13712 0.00000 0.00000 0.00001 0.00001 -3.13710 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00001 0.00001 -0.92453 D31 1.24659 0.00000 0.00000 0.00001 0.00001 1.24660 D32 -2.98886 0.00000 0.00000 0.00001 0.00001 -2.98884 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82351 0.00000 0.00000 0.00001 0.00001 -0.82350 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22424 D36 1.17166 0.00000 0.00000 0.00001 0.00001 1.17168 D37 -2.94039 0.00000 0.00000 0.00001 0.00001 -2.94038 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89264 D39 1.15748 -0.00000 0.00000 -0.00000 -0.00000 1.15747 D40 -0.92715 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12352 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01310 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06209 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92717 0.00000 0.00000 0.00004 0.00004 1.92721 D64 -1.24576 0.00000 0.00000 0.00004 0.00004 -1.24572 D65 -2.17268 0.00000 0.00000 0.00004 0.00004 -2.17263 D66 0.93758 0.00000 0.00000 0.00004 0.00004 0.93762 D67 -0.11053 0.00000 0.00000 0.00004 0.00004 -0.11049 D68 2.99972 0.00000 0.00000 0.00004 0.00004 2.99977 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 0.00001 0.00001 3.13868 D87 -3.14053 -0.00000 0.00000 -0.00001 -0.00001 -3.14055 D88 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12051 -0.00000 0.00000 0.00007 0.00007 -3.12044 D90 0.02140 0.00000 0.00000 0.00008 0.00008 0.02148 D91 0.01996 0.00000 0.00000 0.00008 0.00008 0.02005 D92 -3.12131 0.00000 0.00000 0.00009 0.00009 -3.12123 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00215 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00001 0.00001 -3.14101 D102 0.00199 0.00000 0.00000 0.00001 0.00001 0.00200 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 0.00001 0.00001 -3.13991 D105 3.14126 -0.00000 0.00000 -0.00001 -0.00001 3.14125 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D107 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 0.00000 0.00000 -0.00001 -0.00001 3.13988 D112 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D113 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D121 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000529 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-1.983560D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713835 2.562431 2 9 0 -3.569245 -1.143925 1.731370 3 9 0 -7.010185 -1.112377 -1.438963 4 8 0 -0.873664 0.291222 -1.258037 5 7 0 -2.131429 2.040658 0.731649 6 7 0 1.550461 -1.017460 0.229484 7 7 0 -1.824154 2.743483 -0.381021 8 7 0 -3.485673 3.761348 0.752578 9 7 0 8.661891 0.927666 -1.670985 10 6 0 -1.561452 -0.209459 -0.138609 11 6 0 -0.886594 -1.561893 0.255947 12 6 0 -1.438678 0.801549 1.026210 13 6 0 -3.038261 -0.457425 -0.476338 14 6 0 -0.805207 -2.513081 -0.941158 15 6 0 0.478576 -1.382921 0.865916 16 6 0 -3.968998 -0.908044 0.461448 17 6 0 -3.519370 -0.241697 -1.770108 18 6 0 2.652337 -0.968180 1.054887 19 6 0 -5.304116 -1.135582 0.170137 20 6 0 -4.850939 -0.455933 -2.113832 21 6 0 -3.122909 2.659260 1.391407 22 6 0 2.404348 -1.315458 2.360724 23 6 0 -5.722307 -0.899854 -1.131267 24 6 0 3.949152 -0.565489 0.491115 25 6 0 -2.666585 3.762956 -0.325011 26 6 0 5.113466 -0.519793 1.274009 27 6 0 4.034943 -0.215294 -0.864999 28 6 0 6.325594 -0.137057 0.724141 29 6 0 5.242119 0.169059 -1.426787 30 6 0 6.397444 0.210590 -0.633494 31 6 0 7.645481 0.605796 -1.205329 32 1 0 -1.526756 -2.011924 1.020675 33 1 0 -0.380770 1.026739 1.183385 34 1 0 -1.859942 0.400849 1.947988 35 1 0 -0.152259 -2.099715 -1.711227 36 1 0 -1.796775 -2.677427 -1.370547 37 1 0 -0.403643 -3.479093 -0.624202 38 1 0 -1.072789 1.246414 -1.314484 39 1 0 -2.815693 0.097088 -2.521991 40 1 0 -5.988988 -1.483967 0.933959 41 1 0 -5.210762 -0.284965 -3.122144 42 1 0 -3.536238 2.282206 2.316535 43 1 0 3.087458 -1.360568 3.196793 44 1 0 -2.680972 4.529514 -1.087776 45 1 0 5.079907 -0.786155 2.325131 46 1 0 3.137015 -0.248950 -1.471397 47 1 0 7.218691 -0.105903 1.338990 48 1 0 5.296423 0.437843 -2.476425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436838 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610624 4.273449 6.297596 0.000000 5 N 5.075439 3.634326 6.201245 2.932806 0.000000 6 N 2.562361 5.336952 8.722235 3.130774 4.812543 7 N 5.930120 4.755994 6.548420 2.772395 1.351449 8 N 7.155979 5.002671 6.401424 4.786120 2.189792 9 N 9.352613 12.863444 15.805997 9.565688 11.113377 10 C 3.861239 2.898497 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369705 2.392979 3.841130 12 C 3.672143 2.970090 6.386068 2.407792 1.449849 13 C 5.017574 2.372173 4.139056 2.420126 2.919245 14 C 3.916338 4.081286 6.380558 2.822979 5.029282 15 C 1.749923 4.146201 7.840101 3.023654 4.307092 16 C 5.229519 1.352089 3.591953 3.738444 3.484898 17 C 6.259363 3.616193 3.612967 2.746995 3.659824 18 C 2.537978 6.260719 9.980201 4.400954 5.660566 19 C 6.536793 2.333944 2.345295 4.868712 4.524349 20 C 7.405314 4.111162 2.355570 4.136344 4.661058 21 C 5.958809 3.844348 6.111232 4.205504 1.342007 22 C 1.711966 6.009104 10.154422 5.140254 5.872876 23 C 7.497866 3.590255 1.341071 4.994405 5.001147 24 C 3.979085 7.641932 11.141425 5.201253 6.619918 25 C 7.072259 5.396385 6.623942 4.017219 2.090271 26 C 4.702263 8.717121 12.437616 6.550933 7.703153 27 C 4.977245 8.088707 11.096352 4.950299 6.757422 28 C 6.077375 9.996807 13.545230 7.479423 8.732911 29 C 6.294722 9.451879 12.319138 6.119330 7.907650 30 C 6.767010 10.332579 13.496797 7.298326 8.829181 31 C 8.191563 11.724155 14.757887 8.525113 10.069691 32 H 2.767123 2.330294 6.076758 3.305077 4.107625 33 H 3.270302 3.895953 7.443229 2.597012 2.072897 34 H 3.416109 2.314081 6.347148 3.356094 2.059650 35 H 4.385212 4.943764 6.933982 2.538185 5.198792 36 H 4.784480 3.887823 5.443685 3.110895 5.176055 37 H 3.821707 4.585059 7.064812 3.852005 5.940641 38 H 5.207888 4.606869 6.389996 0.977358 2.436843 39 H 6.469673 4.494333 4.497723 2.325241 3.851215 40 H 6.938361 2.570340 2.609920 5.841463 5.229214 41 H 8.361000 5.195092 2.599160 4.755766 5.453672 42 H 5.866407 3.475900 6.139647 4.881690 2.131596 43 H 2.446068 6.819538 11.113695 6.185823 6.699407 44 H 8.005389 6.397228 7.120137 4.610691 3.131567 45 H 4.432920 8.676888 12.666694 7.031703 7.907808 46 H 4.909955 7.485494 10.183920 4.052512 6.152416 47 H 6.775321 10.844861 14.532409 8.508141 9.612561 48 H 7.118625 9.940202 12.447173 6.290941 8.248257 6 7 8 9 10 6 N 0.000000 7 N 5.089738 0.000000 8 N 6.962276 2.254271 0.000000 9 N 7.613654 10.719997 12.706955 0.000000 10 C 3.236103 2.974499 4.501572 10.399902 0.000000 11 C 2.497268 4.452079 5.944640 10.054081 1.562109 12 C 3.588665 2.428991 3.609082 10.455250 1.547260 13 C 4.676345 3.424755 4.416838 11.842264 1.535094 14 C 3.025964 5.383629 7.030085 10.099373 2.553950 15 C 1.299056 4.887190 6.495508 8.873631 2.558866 16 C 5.525415 4.317842 4.703359 12.940496 2.577667 17 C 5.504849 3.703325 4.731749 12.237661 2.548779 18 C 1.377625 5.989762 7.754676 6.865810 4.444784 19 C 6.855852 5.240329 5.256034 14.237137 3.867889 20 C 6.839910 4.732898 5.278799 13.590696 3.844865 21 C 6.058773 2.198944 1.324499 12.298706 3.606750 22 C 2.315191 6.470888 7.940557 7.774517 4.816375 23 C 7.399908 5.388169 5.502564 14.509868 4.332982 24 C 2.454882 6.711258 8.606190 5.395748 5.557883 25 C 6.398697 1.323689 1.353552 11.755207 4.127487 26 C 3.746159 7.843384 9.620045 4.833160 6.829812 27 C 2.830903 6.581612 8.659671 4.833696 5.643342 28 C 4.880747 8.714201 10.557430 3.511202 7.934423 29 C 4.216562 7.592990 9.686512 3.511404 6.934786 30 C 5.074060 8.606624 10.592690 2.591969 7.985323 31 C 6.468609 9.742853 11.734287 1.163411 9.304308 32 H 3.329296 4.966597 6.102450 10.940509 2.143367 33 H 2.969568 2.734581 4.159820 9.482983 2.160987 34 H 4.073783 3.303558 3.919816 11.139276 2.194416 35 H 2.799444 5.293510 7.178721 9.319650 2.834082 36 H 4.064428 5.510551 6.986978 11.066645 2.768377 37 H 3.256830 6.387287 7.988643 10.134061 3.502403 38 H 3.793469 1.917582 4.052116 9.746419 1.934177 39 H 5.279786 3.545463 4.959685 11.539021 2.710646 40 H 7.586647 6.078351 5.814879 15.074812 4.730524 41 H 7.581827 5.306069 5.861916 14.000958 4.714302 42 H 6.412339 3.228129 2.153226 12.904629 4.016953 43 H 3.359316 7.332661 8.684138 7.746327 5.836293 44 H 7.099938 2.103223 2.150471 11.915283 4.961059 45 H 4.111232 8.212653 9.824554 5.633537 7.107056 46 H 2.449644 5.895488 8.055343 5.652301 4.884002 47 H 5.847287 9.635896 11.396618 3.494430 8.904208 48 H 4.844799 7.772343 9.929620 3.495001 7.274258 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906224 3.070555 0.000000 15 C 1.505916 2.910922 3.876381 2.488147 0.000000 16 C 3.157683 3.105508 1.395984 3.814841 4.491104 17 C 3.574818 3.638274 1.397084 3.634972 4.922863 18 C 3.676253 4.457484 5.915102 4.280832 2.221027 19 C 4.438874 4.407601 2.451923 4.834528 5.829649 20 C 4.749214 4.804649 2.442783 4.687747 6.175916 21 C 4.910042 2.533988 3.634469 6.129087 5.439307 22 C 3.914220 4.586011 6.197349 4.757937 2.438770 23 C 5.074128 5.089102 2.797995 5.178466 6.532461 24 C 4.942931 5.584248 7.054898 5.333709 3.585188 25 C 5.644457 3.479007 4.239417 6.575180 6.147389 26 C 6.174395 6.688643 8.337762 6.626527 4.732203 27 C 5.224115 5.879725 7.088011 5.358421 4.123975 28 C 7.366480 7.826631 9.445929 7.698509 5.979959 29 C 6.587026 7.144948 8.358261 6.633239 5.509671 30 C 7.549173 8.031728 9.460628 7.706571 6.310350 31 C 8.923593 9.356283 10.761236 9.011731 7.720724 32 H 1.094140 2.814856 2.634798 2.149553 2.107356 33 H 2.795893 1.092971 3.466942 4.150199 2.577930 34 H 2.768170 1.089816 2.828857 4.236817 3.133908 35 H 2.167550 4.191153 3.542750 1.090972 2.748346 36 H 2.172171 4.239805 2.696165 1.092973 3.443070 37 H 2.164153 4.703089 4.011677 1.093112 2.718951 38 H 3.222966 2.410525 2.732880 3.787449 3.751571 39 H 3.767039 3.870680 2.131130 3.654322 4.951823 40 H 5.147834 5.092879 3.427757 5.607738 6.468711 41 H 5.633868 5.711214 3.427796 5.397232 7.034109 42 H 5.103307 2.873508 3.943818 6.408266 5.626383 43 H 4.947949 5.465536 7.199444 5.796875 3.498536 44 H 6.490811 4.462057 5.036970 7.289590 6.982589 45 H 6.362581 6.833736 8.594240 6.948776 4.863917 46 H 4.571320 5.317759 6.258406 4.576959 3.717018 47 H 8.305934 8.710415 10.422286 8.681965 6.876316 48 H 7.049433 7.600153 8.617936 6.949453 6.139876 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648147 6.826298 0.000000 19 C 1.385343 2.783685 8.007244 0.000000 20 C 2.759401 1.391805 8.161025 2.425657 0.000000 21 C 3.782374 4.309050 6.828253 4.544226 4.997721 22 C 6.662790 7.301176 1.373794 8.015700 8.567358 23 C 2.368734 2.386257 8.655553 1.387120 1.386284 24 C 7.925612 7.810044 1.470282 9.276368 9.178200 25 C 4.912539 4.341980 7.251117 5.585464 5.076446 26 C 9.127001 9.158048 2.511219 10.493987 10.524777 27 C 8.142631 7.608388 2.482821 9.441211 8.976436 28 C 10.326764 10.156552 3.780605 11.685638 11.535626 29 C 9.464156 8.777828 3.762843 10.745945 10.135703 30 C 10.483957 9.991980 4.273869 11.806122 11.364937 31 C 11.830721 11.211204 5.702408 13.138355 12.574305 32 H 2.737851 3.859104 4.307597 3.969866 4.826638 33 H 4.140044 4.492534 3.632623 5.471896 5.749119 34 H 2.893289 4.121991 4.799222 4.169378 5.116496 35 H 4.550614 3.846184 4.098477 5.568727 4.994168 36 H 3.347457 3.009944 5.347789 4.129460 3.849082 37 H 4.527767 4.636980 4.296864 5.489777 5.580048 38 H 4.022890 2.899624 4.939121 5.077611 4.220350 39 H 3.352806 1.084095 6.620288 3.867722 2.148174 40 H 2.152979 3.867071 8.657550 1.083442 3.411898 41 H 3.843479 2.165798 8.929877 3.401673 1.084156 42 H 3.715687 4.803231 7.103185 4.406097 5.371592 43 H 7.581587 8.340992 2.220599 8.923552 9.593709 44 H 5.798806 4.892131 7.953605 6.368402 5.533193 45 H 9.239635 9.540177 2.745861 10.611034 10.882792 46 H 7.393626 6.663088 2.671014 8.644851 8.016419 47 H 11.250684 11.179932 4.655730 12.619317 12.558681 48 H 9.812774 8.870111 4.630147 11.038632 10.193099 21 22 23 24 25 21 C 0.000000 22 C 6.876666 0.000000 23 C 5.078194 8.854900 0.000000 24 C 7.824550 2.538565 9.812291 0.000000 25 C 2.091044 7.662756 5.632875 7.947923 0.000000 26 C 8.829385 3.025451 11.106025 1.403794 9.023747 27 C 8.036745 3.778160 9.784859 1.403226 7.812077 28 C 9.876175 4.409445 12.213776 2.425970 9.857490 29 C 9.171532 4.960037 11.020370 2.426864 8.756575 30 C 10.036600 5.219098 12.180691 2.803779 9.740180 31 C 11.265787 6.624003 13.452517 4.232337 10.820413 32 H 4.950263 4.211220 4.844605 5.688425 6.038155 33 H 3.198081 3.824774 6.131998 4.665046 3.871317 34 H 2.646751 4.615217 5.107985 6.066454 4.137749 35 H 6.410846 4.871558 5.727256 4.901605 6.527966 36 H 6.153637 5.781589 4.315881 6.398573 6.582419 37 H 7.009741 4.634211 5.932771 5.355357 7.593266 38 H 3.677087 5.671052 5.124261 5.635874 3.138826 39 H 4.687621 7.285947 3.372894 7.435116 4.276394 40 H 5.058657 8.515406 2.162745 9.990313 6.336685 41 H 5.779251 9.440003 2.145544 9.850805 5.539174 42 H 1.081145 6.945193 5.176074 8.214170 3.150664 43 H 7.614926 1.080595 9.826307 2.948790 8.471282 44 H 3.136799 8.480349 6.223315 8.509435 1.081494 45 H 8.945888 2.727645 11.342286 2.165853 9.366206 46 H 7.472615 4.044674 8.889711 2.147374 7.147823 47 H 10.705025 5.068023 13.198559 3.408811 10.745029 48 H 9.527852 5.902218 11.180846 3.410001 8.893507 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790227 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810520 6.141347 8.078519 7.520932 8.394569 33 H 5.708468 5.023649 6.822070 6.258234 7.064796 34 H 7.066134 6.560655 8.293982 7.866518 8.653593 35 H 6.255849 4.669026 7.193443 5.858972 7.028344 36 H 7.707171 6.350323 8.764364 7.592869 8.719467 37 H 6.542106 5.514655 7.633470 6.769622 7.737483 38 H 6.934663 5.331750 7.797824 6.407134 7.572389 39 H 8.812589 7.055099 9.703367 8.132219 9.405382 40 H 11.149429 10.262796 12.389800 11.594973 12.599688 41 H 11.223680 9.517490 12.161550 10.599202 11.882315 42 H 9.151801 8.583849 10.278341 9.774324 10.567512 43 H 2.916970 4.325221 4.254000 5.325393 5.300532 44 H 9.582630 8.225956 10.304278 9.050075 10.063653 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159932 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384739 3.251651 0.000000 34 H 10.016909 2.606223 1.778850 0.000000 35 H 8.269248 3.059450 4.266815 4.749616 0.000000 36 H 9.998151 2.496747 4.716830 4.526859 1.776020 37 H 9.045022 2.473780 4.854937 4.877593 1.774120 38 H 8.742456 4.034330 2.601250 3.460971 3.493044 39 H 10.555972 4.319695 4.530223 4.581097 3.546430 40 H 13.958596 4.494193 6.149632 4.650786 6.437668 41 H 13.028838 5.806654 6.602043 6.115928 5.556299 42 H 11.842496 4.914959 3.580113 2.546626 6.846562 43 H 6.634820 5.143027 4.667081 5.398043 5.927121 44 H 11.047398 6.969088 4.766396 5.189974 7.122482 45 H 4.580813 6.844861 5.865932 7.050725 6.737446 46 H 4.596482 5.573981 4.588035 6.089664 3.781821 47 H 2.676233 8.956399 7.684978 9.113136 8.222530 48 H 2.676185 8.049027 6.780231 8.413701 6.059114 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990467 4.822309 0.000000 39 H 3.172058 4.712606 2.411791 0.000000 40 H 4.930492 6.132248 6.056360 4.951074 0.000000 41 H 4.521866 6.288923 4.768183 2.498500 4.300607 42 H 6.420146 7.187048 4.508409 5.357730 4.702293 43 H 6.815456 5.592489 6.667506 8.347242 9.355080 44 H 7.266482 8.338999 3.662839 4.660636 7.154883 45 H 8.032664 6.783790 7.431946 9.306730 11.177779 46 H 5.499995 4.867014 4.470256 6.054604 9.518138 47 H 9.758737 8.563440 8.810126 10.753476 13.285552 48 H 7.825684 7.159880 6.524627 8.119398 11.945066 41 42 43 44 45 41 H 0.000000 42 H 6.242887 0.000000 43 H 10.485530 7.610388 0.000000 44 H 5.806695 4.167878 9.291145 0.000000 45 H 11.654264 9.146195 2.249355 10.006773 0.000000 46 H 8.509503 8.080068 4.798974 7.538558 4.298494 47 H 13.207008 11.060161 4.700288 11.197303 2.451451 48 H 10.551793 10.217145 6.348166 9.072428 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478873 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741413 0.0622869 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2533881841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1020. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 3484 3056. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1020. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2722 1899. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000433 -0.000003205 -0.000002020 2 9 0.000000331 -0.000002319 -0.000000675 3 9 -0.000000137 0.000001453 -0.000000232 4 8 -0.000000244 0.000001591 0.000000647 5 7 -0.000000158 -0.000000710 0.000002906 6 7 0.000000000 -0.000000185 -0.000001291 7 7 -0.000000096 0.000000397 0.000003775 8 7 -0.000000070 -0.000001223 0.000005536 9 7 -0.000000316 0.000002361 0.000000018 10 6 -0.000000029 0.000000086 0.000000086 11 6 0.000000203 -0.000000429 -0.000001757 12 6 0.000000133 -0.000001405 0.000001303 13 6 -0.000000005 0.000000398 0.000000070 14 6 -0.000000032 0.000001117 -0.000002835 15 6 0.000000155 -0.000001011 -0.000001712 16 6 0.000000175 -0.000000742 -0.000000602 17 6 -0.000000257 0.000002026 0.000000341 18 6 0.000000346 -0.000001261 -0.000001500 19 6 -0.000000060 -0.000000472 -0.000000617 20 6 -0.000000231 0.000002367 0.000000248 21 6 0.000000027 -0.000001986 0.000003860 22 6 0.000000337 -0.000002749 -0.000001796 23 6 -0.000000165 0.000001040 -0.000000014 24 6 0.000000058 -0.000000428 -0.000001262 25 6 -0.000000060 0.000000092 0.000004880 26 6 0.000000265 -0.000001322 -0.000001285 27 6 -0.000000088 0.000001172 -0.000000660 28 6 0.000000124 -0.000000580 -0.000001144 29 6 -0.000000159 0.000001934 -0.000000345 30 6 -0.000000102 0.000001026 -0.000000478 31 6 -0.000000223 0.000001828 -0.000000266 32 1 0.000000216 -0.000001343 -0.000002102 33 1 0.000000125 -0.000001516 0.000001411 34 1 0.000000267 -0.000002496 0.000000871 35 1 -0.000000181 0.000002060 -0.000002411 36 1 -0.000000097 0.000001567 -0.000002928 37 1 0.000000071 0.000000693 -0.000004109 38 1 -0.000000230 0.000001519 0.000001796 39 1 -0.000000387 0.000002963 0.000000641 40 1 0.000000228 -0.000001438 -0.000000841 41 1 -0.000000445 0.000003580 0.000000529 42 1 0.000000234 -0.000003003 0.000003398 43 1 0.000000463 -0.000003801 -0.000002070 44 1 -0.000000381 0.000001246 0.000006055 45 1 0.000000358 -0.000002660 -0.000001583 46 1 -0.000000220 0.000001878 -0.000000670 47 1 0.000000192 -0.000001335 -0.000001074 48 1 -0.000000367 0.000003224 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006055 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000055 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -8.64D-12 DEPred=-1.98D-11 R= 4.36D-01 Trust test= 4.36D-01 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-6.66973366D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23426 0.76574 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 0.00000 -0.00000 2.55387 R8 2.73982 0.00000 -0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 0.00000 2.06763 R22 2.06541 -0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05945 -0.00000 0.00000 -0.00000 0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04852 0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 -0.00000 0.00000 -0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 -0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 0.00000 -0.00000 -0.00000 -0.00000 1.89190 A23 1.87694 -0.00000 -0.00000 0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89932 -0.00000 -0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 0.00000 -0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12541 0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 0.00000 -0.00000 2.10215 A71 2.07100 0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09830 0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 0.00000 -0.00000 0.00000 0.00000 2.09139 A76 2.09843 0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14046 0.00000 0.00001 0.00000 0.00001 3.14047 D5 -2.80481 0.00000 -0.00000 0.00000 -0.00000 -2.80481 D6 -0.72555 -0.00000 -0.00000 0.00000 -0.00000 -0.72555 D7 1.39688 0.00000 -0.00000 0.00000 -0.00000 1.39688 D8 3.11396 -0.00000 -0.00000 0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00001 0.00001 -0.00000 2.12778 D14 -2.06822 -0.00000 -0.00001 0.00001 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00001 0.00001 -0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 0.00000 -0.00000 0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 -0.00000 0.00000 0.03299 D20 -0.00835 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 0.00000 0.00000 0.00547 D23 -3.13710 -0.00000 -0.00001 0.00000 -0.00001 -3.13711 D24 0.00594 0.00000 0.00000 -0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00001 0.00001 -0.00001 -0.92453 D31 1.24660 -0.00000 -0.00001 0.00001 -0.00000 1.24660 D32 -2.98884 -0.00000 -0.00001 0.00001 -0.00001 -2.98885 D33 -2.99463 -0.00000 -0.00001 0.00001 -0.00000 -2.99463 D34 -0.82350 -0.00000 -0.00001 0.00001 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00001 0.00001 -0.00000 1.22424 D36 1.17168 -0.00000 -0.00001 0.00001 -0.00000 1.17167 D37 -2.94038 0.00000 -0.00001 0.00001 -0.00000 -2.94038 D38 -0.89264 -0.00000 -0.00001 0.00001 -0.00000 -0.89264 D39 1.15747 0.00000 0.00000 -0.00000 0.00000 1.15747 D40 -0.92716 -0.00000 0.00000 -0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 -0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 0.00000 -3.07503 D43 1.12352 0.00000 0.00000 -0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 -0.00000 0.00000 1.13004 D48 -3.09943 0.00000 -0.00000 0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 -0.00000 0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 0.00000 -0.00000 -2.01309 D52 -0.98932 0.00000 -0.00000 0.00000 -0.00000 -0.98932 D53 2.15723 0.00000 -0.00000 0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 0.00000 -0.00000 -3.06324 D57 -1.07252 0.00000 -0.00000 0.00000 -0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 -0.00000 0.00000 -0.00000 -1.02573 D63 1.92721 -0.00000 -0.00003 0.00001 -0.00002 1.92719 D64 -1.24572 -0.00000 -0.00003 0.00001 -0.00002 -1.24574 D65 -2.17263 -0.00000 -0.00003 0.00001 -0.00002 -2.17265 D66 0.93762 -0.00000 -0.00003 0.00001 -0.00002 0.93760 D67 -0.11049 -0.00000 -0.00003 0.00001 -0.00002 -0.11051 D68 2.99977 -0.00000 -0.00003 0.00001 -0.00002 2.99975 D69 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 0.00000 0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 0.00000 0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D77 -3.13847 -0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13868 0.00000 -0.00001 -0.00000 -0.00001 3.13867 D87 -3.14055 0.00000 0.00001 -0.00000 0.00001 -3.14054 D88 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12044 -0.00000 -0.00006 -0.00001 -0.00007 -3.12050 D90 0.02148 -0.00000 -0.00006 -0.00001 -0.00007 0.02141 D91 0.02005 -0.00000 -0.00006 -0.00001 -0.00007 0.01997 D92 -3.12123 -0.00000 -0.00007 -0.00001 -0.00007 -3.12130 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00215 -0.00000 -0.00000 0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00001 0.00000 -0.00000 -3.14101 D102 0.00200 -0.00000 -0.00001 -0.00000 -0.00001 0.00199 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13991 0.00000 -0.00001 -0.00000 -0.00001 -3.13992 D105 3.14125 0.00000 0.00001 -0.00000 0.00000 3.14126 D106 0.00063 0.00000 0.00000 -0.00000 0.00000 0.00064 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00001 3.13988 D112 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000360 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-4.772607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713806 2.562426 2 9 0 -3.569247 -1.143951 1.731356 3 9 0 -7.010177 -1.112383 -1.438986 4 8 0 -0.873666 0.291253 -1.258024 5 7 0 -2.131452 2.040655 0.731679 6 7 0 1.550468 -1.017452 0.229474 7 7 0 -1.824180 2.743497 -0.380980 8 7 0 -3.485712 3.761332 0.752625 9 7 0 8.661920 0.927592 -1.671000 10 6 0 -1.561455 -0.209447 -0.138604 11 6 0 -0.886589 -1.561881 0.255938 12 6 0 -1.438692 0.801548 1.026227 13 6 0 -3.038261 -0.457418 -0.476341 14 6 0 -0.805198 -2.513056 -0.941177 15 6 0 0.478580 -1.382907 0.865908 16 6 0 -3.968997 -0.908056 0.461436 17 6 0 -3.519367 -0.241676 -1.770110 18 6 0 2.652341 -0.968165 1.054880 19 6 0 -5.304114 -1.135599 0.170119 20 6 0 -4.850934 -0.455916 -2.113840 21 6 0 -3.122941 2.659240 1.391441 22 6 0 2.404348 -1.315431 2.360720 23 6 0 -5.722303 -0.899857 -1.131283 24 6 0 3.949160 -0.565487 0.491107 25 6 0 -2.666621 3.762961 -0.324961 26 6 0 5.113456 -0.519711 1.274023 27 6 0 4.034974 -0.215388 -0.865030 28 6 0 6.325589 -0.136994 0.724153 29 6 0 5.242155 0.168945 -1.426819 30 6 0 6.397463 0.210554 -0.633505 31 6 0 7.645505 0.605739 -1.205342 32 1 0 -1.526748 -2.011923 1.020661 33 1 0 -0.380786 1.026746 1.183408 34 1 0 -1.859954 0.400834 1.948000 35 1 0 -0.152253 -2.099678 -1.711242 36 1 0 -1.796764 -2.677404 -1.370566 37 1 0 -0.403627 -3.479069 -0.624231 38 1 0 -1.072798 1.246444 -1.314460 39 1 0 -2.815691 0.097124 -2.521986 40 1 0 -5.988985 -1.483999 0.933934 41 1 0 -5.210756 -0.284938 -3.122151 42 1 0 -3.536270 2.282170 2.316563 43 1 0 3.087457 -1.360539 3.196790 44 1 0 -2.681011 4.529529 -1.087716 45 1 0 5.079878 -0.785990 2.325166 46 1 0 3.137060 -0.249105 -1.471446 47 1 0 7.218671 -0.105776 1.339020 48 1 0 5.296478 0.437653 -2.476477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610610 4.273448 6.297596 0.000000 5 N 5.075416 3.634325 6.201242 2.932806 0.000000 6 N 2.562361 5.336959 8.722237 3.130780 4.812563 7 N 5.930097 4.755993 6.548417 2.772396 1.351449 8 N 7.155955 5.002669 6.401415 4.786120 2.189792 9 N 9.352613 12.863466 15.806010 9.565713 11.113445 10 C 3.861228 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392979 3.841130 12 C 3.672122 2.970091 6.386068 2.407791 1.449849 13 C 5.017568 2.372172 4.139056 2.420126 2.919244 14 C 3.916348 4.081281 6.380554 2.822982 5.029282 15 C 1.749924 4.146204 7.840102 3.023651 4.307094 16 C 5.229515 1.352089 3.591953 3.738444 3.484896 17 C 6.259358 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260726 9.980202 4.400953 5.660578 19 C 6.536791 2.333944 2.345295 4.868713 4.524347 20 C 7.405310 4.111162 2.355570 4.136345 4.661055 21 C 5.958786 3.844345 6.111225 4.205504 1.342007 22 C 1.711966 6.009106 10.154422 5.140244 5.872867 23 C 7.497864 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641943 11.141429 5.201261 6.619947 25 C 7.072235 5.396384 6.623936 4.017219 2.090271 26 C 4.702262 8.717119 12.437611 6.550920 7.703136 27 C 4.977247 8.088735 11.096369 4.950341 6.757516 28 C 6.077374 9.996810 13.545229 7.479418 8.732912 29 C 6.294723 9.451909 12.319156 6.119373 7.907750 30 C 6.767010 10.332597 13.496807 7.298346 8.829235 31 C 8.191563 11.724175 14.757898 8.525136 10.069753 32 H 2.767124 2.330293 6.076762 3.305078 4.107622 33 H 3.270276 3.895954 7.443229 2.597011 2.072897 34 H 3.416089 2.314082 6.347149 3.356093 2.059650 35 H 4.385221 4.943759 6.933975 2.538188 5.198794 36 H 4.784488 3.887814 5.443679 3.110900 5.176054 37 H 3.821725 4.585054 7.064810 3.852007 5.940642 38 H 5.207870 4.606869 6.389996 0.977358 2.436844 39 H 6.469666 4.494333 4.497723 2.325242 3.851212 40 H 6.938361 2.570340 2.609920 5.841463 5.229212 41 H 8.360997 5.195092 2.599159 4.755766 5.453668 42 H 5.866385 3.475897 6.139640 4.881689 2.131596 43 H 2.446067 6.819539 11.113695 6.185812 6.699396 44 H 8.005366 6.397226 7.120130 4.610693 3.131567 45 H 4.432918 8.676872 12.666681 7.031670 7.907743 46 H 4.909958 7.485536 10.183945 4.052587 6.152559 47 H 6.775319 10.844857 14.532402 8.508125 9.612536 48 H 7.118627 9.940242 12.447199 6.291004 8.248395 6 7 8 9 10 6 N 0.000000 7 N 5.089758 0.000000 8 N 6.962297 2.254271 0.000000 9 N 7.613656 10.720072 12.707045 0.000000 10 C 3.236111 2.974499 4.501571 10.399927 0.000000 11 C 2.497268 4.452080 5.944639 10.054083 1.562109 12 C 3.588684 2.428991 3.609082 10.455299 1.547260 13 C 4.676350 3.424754 4.416834 11.842284 1.535094 14 C 3.025956 5.383632 7.030083 10.099357 2.553950 15 C 1.299056 4.887191 6.495509 8.873632 2.558866 16 C 5.525420 4.317841 4.703355 12.940516 2.577667 17 C 5.504852 3.703323 4.731743 12.237678 2.548779 18 C 1.377625 5.989772 7.754689 6.865810 4.444788 19 C 6.855856 5.240327 5.256028 14.237154 3.867889 20 C 6.839912 4.732895 5.278791 13.590711 3.844864 21 C 6.058793 2.198944 1.324499 12.298784 3.606749 22 C 2.315191 6.470878 7.940548 7.774517 4.816369 23 C 7.399910 5.388167 5.502556 14.509883 4.332982 24 C 2.454883 6.711286 8.606223 5.395748 5.557893 25 C 6.398717 1.323689 1.353553 11.755295 4.127486 26 C 3.746160 7.843364 9.620025 4.833160 6.829804 27 C 2.830905 6.581716 8.659783 4.833696 5.643381 28 C 4.880748 8.714200 10.557433 3.511202 7.934423 29 C 4.216564 7.593101 9.686635 3.511404 6.934825 30 C 5.074061 8.606682 10.592758 2.591969 7.985343 31 C 6.468611 9.742921 11.734368 1.163411 9.304330 32 H 3.329295 4.966596 6.102447 10.940509 2.143367 33 H 2.969592 2.734580 4.159820 9.483038 2.160987 34 H 4.073800 3.303558 3.919816 11.139321 2.194416 35 H 2.799438 5.293513 7.178721 9.319636 2.834082 36 H 4.064423 5.510553 6.986974 11.066631 2.768378 37 H 3.256816 6.387289 7.988641 10.134028 3.502403 38 H 3.793479 1.917583 4.052117 9.746462 1.934177 39 H 5.279788 3.545461 4.959680 11.539039 2.710647 40 H 7.586651 6.078349 5.814873 15.074829 4.730523 41 H 7.581827 5.306065 5.861907 14.000971 4.714302 42 H 6.412359 3.228129 2.153226 12.904704 4.016951 43 H 3.359316 7.332648 8.684127 7.746325 5.836287 44 H 7.099958 2.103223 2.150471 11.915378 4.961059 45 H 4.111233 8.212583 9.824478 5.633536 7.107029 46 H 2.449646 5.895649 8.055508 5.652301 4.884064 47 H 5.847288 9.635866 11.396588 3.494430 8.904198 48 H 4.844801 7.772502 9.929793 3.495001 7.274313 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814836 4.491105 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457495 5.915105 4.280830 2.221027 19 C 4.438874 4.407601 2.451923 4.834523 5.829651 20 C 4.749215 4.804648 2.442783 4.687745 6.175916 21 C 4.910040 2.533988 3.634465 6.129085 5.439309 22 C 3.914220 4.586003 6.197346 4.757942 2.438770 23 C 5.074129 5.089101 2.797995 5.178462 6.532461 24 C 4.942932 5.584271 7.054906 5.333702 3.585188 25 C 5.644457 3.479007 4.239414 6.575181 6.147391 26 C 6.174396 6.688630 8.337755 6.626537 4.732203 27 C 5.224117 5.879799 7.088041 5.358389 4.123977 28 C 7.366481 7.826632 9.445928 7.698514 5.979959 29 C 6.587028 7.145022 8.358292 6.633209 5.509673 30 C 7.549175 8.031769 9.460644 7.706558 6.310351 31 C 8.923595 9.356328 10.761255 9.011717 7.720725 32 H 1.094140 2.814854 2.634801 2.149553 2.107356 33 H 2.795894 1.092971 3.466942 4.150202 2.577933 34 H 2.768170 1.089816 2.828858 4.236816 3.133911 35 H 2.167550 4.191155 3.542746 1.090972 2.748347 36 H 2.172171 4.239805 2.696162 1.092973 3.443070 37 H 2.164153 4.703090 4.011676 1.093112 2.718951 38 H 3.222966 2.410525 2.732880 3.787452 3.751568 39 H 3.767040 3.870679 2.131130 3.654323 4.951822 40 H 5.147834 5.092879 3.427757 5.607732 6.468713 41 H 5.633869 5.711213 3.427796 5.397231 7.034109 42 H 5.103304 2.873507 3.943814 6.408262 5.626386 43 H 4.947948 5.465527 7.199441 5.796880 3.498536 44 H 6.490811 4.462057 5.036968 7.289592 6.982590 45 H 6.362581 6.833687 8.594218 6.948803 4.863917 46 H 4.571322 5.317871 6.258452 4.576905 3.717021 47 H 8.305935 8.710397 10.422277 8.681979 6.876317 48 H 7.049435 7.600254 8.617979 6.949408 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648151 6.826298 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782370 4.309045 6.828267 4.544221 4.997715 22 C 6.662790 7.301172 1.373794 8.015701 8.567356 23 C 2.368734 2.386257 8.655555 1.387120 1.386284 24 C 7.925620 7.810048 1.470282 9.276375 9.178204 25 C 4.912536 4.341975 7.251129 5.585460 5.076440 26 C 9.126997 9.158040 2.511219 10.493983 10.524770 27 C 8.142657 7.608412 2.482822 9.441233 8.976456 28 C 10.326765 10.156549 3.780605 11.685639 11.535623 29 C 9.464184 8.777855 3.762843 10.745968 10.135725 30 C 10.483973 9.991992 4.273869 11.806135 11.364947 31 C 11.830739 11.211220 5.702409 13.138370 12.574318 32 H 2.737852 3.859107 4.307597 3.969869 4.826642 33 H 4.140044 4.492533 3.632637 5.471896 5.749118 34 H 2.893291 4.121991 4.799233 4.169379 5.116496 35 H 4.550608 3.846180 4.098476 5.568720 4.994162 36 H 3.347450 3.009945 5.347787 4.129452 3.849081 37 H 4.527764 4.636981 4.296858 5.489773 5.580048 38 H 4.022890 2.899624 4.939123 5.077611 4.220349 39 H 3.352806 1.084095 6.620287 3.867722 2.148174 40 H 2.152979 3.867071 8.657554 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715682 4.803226 7.103199 4.406091 5.371586 43 H 7.581586 8.340988 2.220599 8.923553 9.593706 44 H 5.798803 4.892126 7.953616 6.368398 5.533187 45 H 9.239618 9.540156 2.745860 10.611020 10.882774 46 H 7.393667 6.663129 2.671015 8.644884 8.016452 47 H 11.250677 11.179921 4.655730 12.619311 12.558672 48 H 9.812813 8.870150 4.630147 11.038665 10.193132 21 22 23 24 25 21 C 0.000000 22 C 6.876658 0.000000 23 C 5.078188 8.854899 0.000000 24 C 7.824581 2.538564 9.812295 0.000000 25 C 2.091044 7.662746 5.632870 7.947954 0.000000 26 C 8.829369 3.025449 11.106020 1.403794 9.023726 27 C 8.036846 3.778160 9.784878 1.403226 7.812190 28 C 9.876179 4.409444 12.213775 2.425970 9.857491 29 C 9.171641 4.960038 11.020391 2.426864 8.756699 30 C 10.036660 5.219097 12.180702 2.803779 9.740247 31 C 11.265858 6.624003 13.452531 4.232337 10.820492 32 H 4.950259 4.211220 4.844609 5.688424 6.038153 33 H 3.198082 3.824765 6.131997 4.665074 3.871317 34 H 2.646750 4.615212 5.107985 6.066475 4.137748 35 H 6.410845 4.871563 5.727249 4.901599 6.527968 36 H 6.153633 5.781593 4.315875 6.398568 6.582419 37 H 7.009738 4.634219 5.932769 5.355343 7.593267 38 H 3.677088 5.671040 5.124261 5.635888 3.138827 39 H 4.687617 7.285941 3.372894 7.435119 4.276389 40 H 5.058652 8.515409 2.162745 9.990320 6.336681 41 H 5.779244 9.440000 2.145544 9.850807 5.539168 42 H 1.081145 6.945188 5.176068 8.214201 3.150664 43 H 7.614916 1.080595 9.826307 2.948789 8.471269 44 H 3.136799 8.480339 6.223310 8.509467 1.081494 45 H 8.945819 2.727642 11.342271 2.165853 9.366129 46 H 7.472764 4.044676 8.889741 2.147374 7.147994 47 H 10.704999 5.068021 13.198552 3.408811 10.744997 48 H 9.528003 5.902218 11.180876 3.410001 8.893685 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520931 8.394569 33 H 5.708453 5.023737 6.822072 6.258321 7.064842 34 H 7.066124 6.560721 8.293985 7.866584 8.653630 35 H 6.255861 4.668993 7.193450 5.858941 7.028333 36 H 7.707181 6.350296 8.764369 7.592843 8.719457 37 H 6.542123 5.514596 7.633476 6.769565 7.737456 38 H 6.934645 5.331818 7.797819 6.407205 7.572422 39 H 8.812579 7.055125 9.703363 8.132247 9.405394 40 H 11.149427 10.262817 12.389801 11.594995 12.599702 41 H 11.223672 9.517508 12.161546 10.599222 11.882323 42 H 9.151787 8.583943 10.278346 9.774425 10.567571 43 H 2.916967 4.325222 4.253998 5.325393 5.300531 44 H 9.582607 8.226073 10.304278 9.050207 10.063724 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384791 3.251649 0.000000 34 H 10.016951 2.606219 1.778850 0.000000 35 H 8.269235 3.059450 4.266820 4.749617 0.000000 36 H 9.998139 2.496747 4.716832 4.526856 1.776020 37 H 9.044991 2.473780 4.854940 4.877593 1.774120 38 H 8.742495 4.034330 2.601248 3.460971 3.493047 39 H 10.555987 4.319699 4.530221 4.581097 3.546428 40 H 13.958611 4.494195 6.149632 4.650787 6.437660 41 H 13.028849 5.806658 6.602042 6.115928 5.556294 42 H 11.842564 4.914954 3.580114 2.546625 6.846560 43 H 6.634819 5.143027 4.667070 5.398036 5.927126 44 H 11.047483 6.969087 4.766396 5.189974 7.122485 45 H 4.580812 6.844863 5.865874 7.050679 6.737474 46 H 4.596481 5.573978 4.588168 6.089761 3.781760 47 H 2.676233 8.956400 7.684958 9.113120 8.222546 48 H 2.676185 8.049025 6.780347 8.413791 6.059067 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990471 4.822310 0.000000 39 H 3.172063 4.712609 2.411790 0.000000 40 H 4.930482 6.132243 6.056360 4.951074 0.000000 41 H 4.521867 6.288924 4.768182 2.498500 4.300607 42 H 6.420139 7.187044 4.508409 5.357725 4.702287 43 H 6.815460 5.592498 6.667493 8.347236 9.355082 44 H 7.266483 8.339001 3.662841 4.660631 7.154879 45 H 8.032689 6.783837 7.431897 9.306707 11.177767 46 H 5.499949 4.866920 4.470372 6.054648 9.518168 47 H 9.758750 8.563462 8.810104 10.753463 13.285548 48 H 7.825644 7.159799 6.524730 8.119441 11.945096 41 42 43 44 45 41 H 0.000000 42 H 6.242880 0.000000 43 H 10.485526 7.610381 0.000000 44 H 5.806688 4.167878 9.291131 0.000000 45 H 11.654246 9.146130 2.249350 10.006693 0.000000 46 H 8.509533 8.080205 4.798976 7.538736 4.298494 47 H 13.206998 11.060138 4.700284 11.197268 2.451451 48 H 10.551824 10.217285 6.348167 9.072620 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741422 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2525818978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1474. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3642 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000446 -0.000003167 -0.000002021 2 9 0.000000312 -0.000002304 -0.000000770 3 9 -0.000000145 0.000001445 -0.000000230 4 8 -0.000000210 0.000001545 0.000000626 5 7 0.000000082 -0.000000990 0.000002845 6 7 0.000000077 -0.000000178 -0.000001315 7 7 -0.000000197 0.000000383 0.000003774 8 7 0.000000033 -0.000001081 0.000005176 9 7 -0.000000303 0.000002407 0.000000009 10 6 -0.000000003 0.000000092 0.000000033 11 6 0.000000171 -0.000000417 -0.000001699 12 6 0.000000098 -0.000001351 0.000001305 13 6 -0.000000011 0.000000406 0.000000093 14 6 -0.000000040 0.000001100 -0.000002823 15 6 0.000000170 -0.000001051 -0.000001694 16 6 0.000000141 -0.000000778 -0.000000431 17 6 -0.000000293 0.000002010 0.000000273 18 6 0.000000263 -0.000001240 -0.000001458 19 6 0.000000010 -0.000000459 -0.000000575 20 6 -0.000000265 0.000002357 0.000000259 21 6 0.000000014 -0.000001857 0.000003850 22 6 0.000000372 -0.000002782 -0.000001876 23 6 -0.000000133 0.000001082 -0.000000099 24 6 0.000000055 -0.000000452 -0.000001195 25 6 -0.000000267 0.000000222 0.000005159 26 6 0.000000233 -0.000001360 -0.000001282 27 6 -0.000000110 0.000001194 -0.000000667 28 6 0.000000136 -0.000000639 -0.000001042 29 6 -0.000000234 0.000001980 -0.000000423 30 6 -0.000000122 0.000001017 -0.000000474 31 6 -0.000000153 0.000001818 -0.000000285 32 1 0.000000206 -0.000001339 -0.000002123 33 1 0.000000141 -0.000001509 0.000001421 34 1 0.000000250 -0.000002515 0.000000902 35 1 -0.000000156 0.000002076 -0.000002441 36 1 -0.000000104 0.000001570 -0.000002927 37 1 0.000000069 0.000000706 -0.000004102 38 1 -0.000000249 0.000001519 0.000001809 39 1 -0.000000376 0.000002951 0.000000637 40 1 0.000000211 -0.000001433 -0.000000837 41 1 -0.000000434 0.000003575 0.000000538 42 1 0.000000216 -0.000003053 0.000003481 43 1 0.000000481 -0.000003814 -0.000002055 44 1 -0.000000358 0.000001167 0.000006098 45 1 0.000000363 -0.000002680 -0.000001605 46 1 -0.000000217 0.000001921 -0.000000656 47 1 0.000000201 -0.000001356 -0.000001081 48 1 -0.000000370 0.000003259 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006098 RMS 0.000001643 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 0.000000025 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= 8.64D-12 DEPred=-4.77D-11 R=-1.81D-01 Trust test=-1.81D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.16889425D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69384 0.30616 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 -0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 -0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 -0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85445 A18 1.92018 -0.00000 -0.00000 0.00000 0.00000 1.92018 A19 1.89867 0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 -0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 0.00000 0.00000 1.90527 A27 2.14809 -0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 -0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 -0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 -0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 -0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 -0.00000 0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 -0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72555 0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 -0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 0.00000 0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 -0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 0.00000 0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 0.00000 0.00000 -0.00000 -0.00000 -0.82350 D35 1.22424 0.00000 0.00000 -0.00000 -0.00000 1.22424 D36 1.17167 0.00000 0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 0.00000 0.00000 -0.00000 -0.00000 -2.94038 D38 -0.89264 0.00000 0.00000 -0.00000 -0.00000 -0.89264 D39 1.15747 -0.00000 -0.00000 0.00000 0.00000 1.15747 D40 -0.92716 -0.00000 -0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 0.00000 0.00000 1.13004 D48 -3.09943 0.00000 0.00000 -0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 0.00000 -0.98932 D53 2.15723 -0.00000 0.00000 -0.00000 0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 0.00000 0.00001 -0.00001 -0.00000 1.92719 D64 -1.24574 0.00000 0.00001 -0.00001 -0.00000 -1.24574 D65 -2.17265 0.00000 0.00001 -0.00001 -0.00000 -2.17266 D66 0.93760 0.00000 0.00001 -0.00001 -0.00000 0.93760 D67 -0.11051 0.00000 0.00001 -0.00001 -0.00000 -0.11051 D68 2.99975 -0.00000 0.00001 -0.00001 -0.00000 2.99974 D69 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 -0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13868 D87 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12050 0.00000 0.00002 0.00001 0.00003 -3.12048 D90 0.02141 0.00000 0.00002 0.00000 0.00002 0.02143 D91 0.01997 0.00000 0.00002 0.00000 0.00003 0.02000 D92 -3.12130 0.00000 0.00002 0.00000 0.00003 -3.12127 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 0.00000 -3.14101 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00200 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13991 D105 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00063 D107 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 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=-6.005525D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713790 2.562433 2 9 0 -3.569248 -1.143949 1.731356 3 9 0 -7.010173 -1.112397 -1.438993 4 8 0 -0.873666 0.291259 -1.258020 5 7 0 -2.131461 2.040659 0.731679 6 7 0 1.550470 -1.017446 0.229478 7 7 0 -1.824189 2.743501 -0.380981 8 7 0 -3.485729 3.761330 0.752619 9 7 0 8.661925 0.927575 -1.671007 10 6 0 -1.561455 -0.209441 -0.138602 11 6 0 -0.886587 -1.561874 0.255942 12 6 0 -1.438697 0.801555 1.026229 13 6 0 -3.038260 -0.457417 -0.476342 14 6 0 -0.805194 -2.513051 -0.941169 15 6 0 0.478582 -1.382896 0.865913 16 6 0 -3.968997 -0.908058 0.461434 17 6 0 -3.519365 -0.241678 -1.770111 18 6 0 2.652344 -0.968159 1.054883 19 6 0 -5.304112 -1.135605 0.170115 20 6 0 -4.850930 -0.455923 -2.113844 21 6 0 -3.122954 2.659240 1.391437 22 6 0 2.404350 -1.315418 2.360724 23 6 0 -5.722299 -0.899866 -1.131288 24 6 0 3.949164 -0.565487 0.491108 25 6 0 -2.666635 3.762961 -0.324965 26 6 0 5.113467 -0.519740 1.274016 27 6 0 4.034972 -0.215366 -0.865024 28 6 0 6.325600 -0.137027 0.724144 29 6 0 5.242154 0.168964 -1.426815 30 6 0 6.397468 0.210545 -0.633508 31 6 0 7.645510 0.605726 -1.205348 32 1 0 -1.526746 -2.011914 1.020667 33 1 0 -0.380792 1.026755 1.183410 34 1 0 -1.859960 0.400840 1.948001 35 1 0 -0.152251 -2.099674 -1.711237 36 1 0 -1.796761 -2.677404 -1.370557 37 1 0 -0.403620 -3.479063 -0.624221 38 1 0 -1.072801 1.246450 -1.314458 39 1 0 -2.815689 0.097123 -2.521987 40 1 0 -5.988983 -1.484007 0.933930 41 1 0 -5.210750 -0.284948 -3.122155 42 1 0 -3.536285 2.282169 2.316559 43 1 0 3.087458 -1.360523 3.196795 44 1 0 -2.681027 4.529528 -1.087721 45 1 0 5.079894 -0.786041 2.325154 46 1 0 3.137053 -0.249061 -1.471433 47 1 0 7.218688 -0.105833 1.339004 48 1 0 5.296471 0.437690 -2.476467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610609 4.273448 6.297596 0.000000 5 N 5.075415 3.634324 6.201242 2.932806 0.000000 6 N 2.562361 5.336961 8.722236 3.130782 4.812570 7 N 5.930095 4.755992 6.548417 2.772396 1.351449 8 N 7.155954 5.002665 6.401412 4.786119 2.189792 9 N 9.352614 12.863471 15.806010 9.565717 11.113462 10 C 3.861227 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369704 2.392980 3.841130 12 C 3.672120 2.970090 6.386068 2.407791 1.449849 13 C 5.017568 2.372172 4.139056 2.420126 2.919244 14 C 3.916349 4.081278 6.380550 2.822985 5.029283 15 C 1.749924 4.146205 7.840102 3.023650 4.307096 16 C 5.229516 1.352089 3.591953 3.738444 3.484896 17 C 6.259358 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260729 9.980203 4.400955 5.660587 19 C 6.536792 2.333944 2.345295 4.868713 4.524347 20 C 7.405310 4.111162 2.355570 4.136345 4.661055 21 C 5.958785 3.844342 6.111223 4.205503 1.342007 22 C 1.711966 6.009108 10.154423 5.140244 5.872872 23 C 7.497864 3.590255 1.341071 4.994406 5.001145 24 C 3.979086 7.641947 11.141429 5.201264 6.619960 25 C 7.072234 5.396381 6.623934 4.017219 2.090271 26 C 4.702263 8.717129 12.437616 6.550930 7.703165 27 C 4.977246 8.088734 11.096365 4.950337 6.757515 28 C 6.077375 9.996819 13.545233 7.479427 8.732941 29 C 6.294723 9.451909 12.319153 6.119370 7.907751 30 C 6.767011 10.332602 13.496807 7.298350 8.829251 31 C 8.191564 11.724180 14.757898 8.525140 10.069770 32 H 2.767124 2.330292 6.076761 3.305078 4.107620 33 H 3.270275 3.895953 7.443229 2.597010 2.072897 34 H 3.416088 2.314082 6.347150 3.356093 2.059650 35 H 4.385223 4.943756 6.933969 2.538190 5.198795 36 H 4.784488 3.887809 5.443674 3.110905 5.176054 37 H 3.821726 4.585052 7.064806 3.852009 5.940642 38 H 5.207869 4.606869 6.389996 0.977358 2.436844 39 H 6.469666 4.494334 4.497723 2.325243 3.851213 40 H 6.938362 2.570340 2.609920 5.841463 5.229211 41 H 8.360996 5.195092 2.599159 4.755767 5.453669 42 H 5.866384 3.475893 6.139637 4.881688 2.131596 43 H 2.446067 6.819542 11.113696 6.185812 6.699399 44 H 8.005365 6.397224 7.120128 4.610692 3.131566 45 H 4.432919 8.676886 12.666689 7.031684 7.907783 46 H 4.909958 7.485530 10.183938 4.052574 6.152541 47 H 6.775321 10.844869 14.532409 8.508137 9.612573 48 H 7.118627 9.940238 12.447193 6.290997 8.248387 6 7 8 9 10 6 N 0.000000 7 N 5.089764 0.000000 8 N 6.962303 2.254271 0.000000 9 N 7.613655 10.720091 12.707070 0.000000 10 C 3.236113 2.974499 4.501569 10.399932 0.000000 11 C 2.497268 4.452080 5.944638 10.054082 1.562109 12 C 3.588690 2.428991 3.609082 10.455311 1.547260 13 C 4.676351 3.424754 4.416831 11.842287 1.535094 14 C 3.025955 5.383633 7.030081 10.099353 2.553951 15 C 1.299056 4.887192 6.495510 8.873632 2.558866 16 C 5.525421 4.317840 4.703351 12.940519 2.577666 17 C 5.504852 3.703323 4.731741 12.237679 2.548779 18 C 1.377625 5.989781 7.754700 6.865810 4.444791 19 C 6.855857 5.240327 5.256024 14.237157 3.867889 20 C 6.839912 4.732895 5.278788 13.590711 3.844864 21 C 6.058800 2.198944 1.324499 12.298805 3.606748 22 C 2.315191 6.470882 7.940554 7.774517 4.816371 23 C 7.399910 5.388167 5.502554 14.509884 4.332982 24 C 2.454883 6.711299 8.606239 5.395748 5.557897 25 C 6.398724 1.323689 1.353553 11.755319 4.127486 26 C 3.746160 7.843394 9.620061 4.833160 6.829814 27 C 2.830904 6.581714 8.659782 4.833696 5.643379 28 C 4.880748 8.714230 10.557470 3.511202 7.934432 29 C 4.216563 7.593102 9.686638 3.511404 6.934823 30 C 5.074061 8.606699 10.592780 2.591969 7.985347 31 C 6.468611 9.742939 11.734392 1.163411 9.304335 32 H 3.329294 4.966595 6.102443 10.940508 2.143366 33 H 2.969599 2.734580 4.159821 9.483052 2.160987 34 H 4.073805 3.303558 3.919815 11.139333 2.194416 35 H 2.799438 5.293515 7.178721 9.319633 2.834081 36 H 4.064422 5.510555 6.986972 11.066628 2.768379 37 H 3.256813 6.387290 7.988640 10.134019 3.502403 38 H 3.793483 1.917583 4.052117 9.746471 1.934177 39 H 5.279788 3.545461 4.959678 11.539040 2.710647 40 H 7.586652 6.078349 5.814870 15.074831 4.730523 41 H 7.581827 5.306066 5.861905 14.000970 4.714302 42 H 6.412366 3.228129 2.153226 12.904725 4.016950 43 H 3.359316 7.332650 8.684132 7.746326 5.836288 44 H 7.099965 2.103223 2.150471 11.915404 4.961059 45 H 4.111233 8.212623 9.824527 5.633536 7.107044 46 H 2.449645 5.895629 8.055488 5.652301 4.884055 47 H 5.847288 9.635905 11.396637 3.494429 8.904210 48 H 4.844801 7.772492 9.929785 3.495001 7.274308 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527006 2.530085 0.000000 14 C 1.531157 3.906225 3.070551 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157681 3.105508 1.395984 3.814833 4.491105 17 C 3.574819 3.638273 1.397084 3.634969 4.922863 18 C 3.676253 4.457502 5.915107 4.280828 2.221027 19 C 4.438873 4.407601 2.451923 4.834519 5.829651 20 C 4.749214 4.804648 2.442783 4.687742 6.175915 21 C 4.910039 2.533988 3.634463 6.129083 5.439311 22 C 3.914219 4.586007 6.197347 4.757941 2.438770 23 C 5.074128 5.089101 2.797996 5.178458 6.532461 24 C 4.942932 5.584282 7.054908 5.333699 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174396 6.688652 8.337763 6.626529 4.732203 27 C 5.224116 5.879798 7.088038 5.358392 4.123976 28 C 7.366481 7.826654 9.445935 7.698505 5.979959 29 C 6.587028 7.145024 8.358290 6.633210 5.509672 30 C 7.549175 8.031781 9.460647 7.706554 6.310351 31 C 8.923594 9.356340 10.761258 9.011713 7.720725 32 H 1.094141 2.814852 2.634800 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150203 2.577935 34 H 2.768170 1.089816 2.828858 4.236815 3.133913 35 H 2.167550 4.191156 3.542742 1.090972 2.748348 36 H 2.172171 4.239805 2.696161 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718950 38 H 3.222967 2.410525 2.732880 3.787454 3.751569 39 H 3.767040 3.870680 2.131130 3.654324 4.951821 40 H 5.147832 5.092879 3.427757 5.607727 6.468713 41 H 5.633868 5.711213 3.427796 5.397228 7.034108 42 H 5.103303 2.873507 3.943812 6.408259 5.626387 43 H 4.947948 5.465530 7.199441 5.796879 3.498535 44 H 6.490811 4.462057 5.036966 7.289592 6.982591 45 H 6.362581 6.833717 8.594230 6.948790 4.863917 46 H 4.571322 5.317857 6.258444 4.576915 3.717020 47 H 8.305935 8.710424 10.422287 8.681968 6.876317 48 H 7.049435 7.600248 8.617974 6.949413 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648154 6.826299 0.000000 19 C 1.385344 2.783685 8.007249 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782367 4.309043 6.828277 4.544218 4.997713 22 C 6.662792 7.301172 1.373794 8.015702 8.567356 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925623 7.810050 1.470282 9.276377 9.178204 25 C 4.912534 4.341974 7.251139 5.585458 5.076438 26 C 9.127005 9.158046 2.511220 10.493990 10.524774 27 C 8.142655 7.608409 2.482821 9.441231 8.976452 28 C 10.326772 10.156554 3.780606 11.685645 11.535628 29 C 9.464182 8.777852 3.762843 10.745966 10.135721 30 C 10.483976 9.991994 4.273869 11.806138 11.364947 31 C 11.830742 11.211221 5.702409 13.138372 12.574318 32 H 2.737851 3.859108 4.307596 3.969868 4.826642 33 H 4.140044 4.492533 3.632646 5.471896 5.749118 34 H 2.893291 4.121992 4.799240 4.169380 5.116497 35 H 4.550604 3.846176 4.098475 5.568715 4.994156 36 H 3.347445 3.009944 5.347786 4.129446 3.849078 37 H 4.527761 4.636980 4.296853 5.489770 5.580046 38 H 4.022890 2.899624 4.939128 5.077611 4.220350 39 H 3.352806 1.084095 6.620288 3.867722 2.148173 40 H 2.152978 3.867071 8.657556 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715679 4.803224 7.103209 4.406088 5.371583 43 H 7.581588 8.340988 2.220599 8.923554 9.593706 44 H 5.798801 4.892124 7.953626 6.368395 5.533185 45 H 9.239629 9.540166 2.745860 10.611030 10.882782 46 H 7.393659 6.663120 2.671015 8.644877 8.016444 47 H 11.250688 11.179929 4.655730 12.619320 12.558678 48 H 9.812808 8.870144 4.630147 11.038660 10.193125 21 22 23 24 25 21 C 0.000000 22 C 6.876664 0.000000 23 C 5.078185 8.854900 0.000000 24 C 7.824596 2.538565 9.812297 0.000000 25 C 2.091044 7.662751 5.632868 7.947970 0.000000 26 C 8.829402 3.025451 11.106025 1.403795 9.023761 27 C 8.036845 3.778160 9.784875 1.403225 7.812188 28 C 9.876212 4.409445 12.213780 2.425971 9.857527 29 C 9.171644 4.960037 11.020388 2.426864 8.756702 30 C 10.036680 5.219098 12.180703 2.803779 9.740268 31 C 11.265879 6.624003 13.452531 4.232337 10.820515 32 H 4.950256 4.211220 4.844608 5.688424 6.038150 33 H 3.198083 3.824769 6.131997 4.665087 3.871317 34 H 2.646750 4.615216 5.107986 6.066485 4.137748 35 H 6.410844 4.871563 5.727243 4.901597 6.527969 36 H 6.153630 5.781591 4.315871 6.398565 6.582419 37 H 7.009737 4.634216 5.932766 5.355335 7.593267 38 H 3.677088 5.671042 5.124261 5.635895 3.138827 39 H 4.687616 7.285941 3.372894 7.435121 4.276388 40 H 5.058649 8.515410 2.162745 9.990322 6.336678 41 H 5.779243 9.439999 2.145544 9.850807 5.539166 42 H 1.081145 6.945194 5.176065 8.214216 3.150664 43 H 7.614921 1.080595 9.826308 2.948790 8.471273 44 H 3.136799 8.480344 6.223308 8.509483 1.081494 45 H 8.945865 2.727643 11.342279 2.165852 9.366176 46 H 7.472746 4.044676 8.889734 2.147374 7.147972 47 H 10.705042 5.068023 13.198559 3.408812 10.745044 48 H 9.527995 5.902218 11.180870 3.410001 8.893675 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403278 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810520 6.141345 8.078519 7.520930 8.394568 33 H 5.708480 5.023736 6.822097 6.258323 7.064857 34 H 7.066145 6.560720 8.294005 7.866586 8.653642 35 H 6.255854 4.668997 7.193443 5.858943 7.028330 36 H 7.707174 6.350299 8.764362 7.592845 8.719454 37 H 6.542106 5.514599 7.633459 6.769566 7.737447 38 H 6.934662 5.331814 7.797836 6.407203 7.572431 39 H 8.812585 7.055121 9.703368 8.132244 9.405395 40 H 11.149434 10.262815 12.389808 11.594993 12.599704 41 H 11.223676 9.517503 12.161549 10.599217 11.882323 42 H 9.151819 8.583943 10.278379 9.774429 10.567590 43 H 2.916969 4.325221 4.253999 5.325393 5.300532 44 H 9.582643 8.226072 10.304316 9.050209 10.063746 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384805 3.251647 0.000000 34 H 10.016963 2.606217 1.778850 0.000000 35 H 8.269231 3.059450 4.266823 4.749618 0.000000 36 H 9.998135 2.496746 4.716833 4.526855 1.776020 37 H 9.044982 2.473781 4.854941 4.877592 1.774120 38 H 8.742504 4.034329 2.601248 3.460971 3.493049 39 H 10.555988 4.319700 4.530221 4.581098 3.546426 40 H 13.958614 4.494194 6.149632 4.650787 6.437655 41 H 13.028848 5.806658 6.602042 6.115929 5.556288 42 H 11.842585 4.914950 3.580115 2.546624 6.846559 43 H 6.634820 5.143026 4.667073 5.398039 5.927127 44 H 11.047507 6.969084 4.766397 5.189974 7.122486 45 H 4.580812 6.844862 5.865910 7.050709 6.737463 46 H 4.596482 5.573978 4.588152 6.089749 3.781772 47 H 2.676232 8.956399 7.684989 9.113146 8.222537 48 H 2.676185 8.049025 6.780341 8.413786 6.059074 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990475 4.822312 0.000000 39 H 3.172066 4.712609 2.411791 0.000000 40 H 4.930475 6.132240 6.056360 4.951074 0.000000 41 H 4.521865 6.288922 4.768183 2.498499 4.300606 42 H 6.420134 7.187041 4.508409 5.357724 4.702283 43 H 6.815459 5.592495 6.667494 8.347235 9.355084 44 H 7.266484 8.339001 3.662841 4.660630 7.154876 45 H 8.032677 6.783812 7.431921 9.306716 11.177777 46 H 5.499959 4.866934 4.470355 6.054638 9.518162 47 H 9.758740 8.563441 8.810126 10.753472 13.285557 48 H 7.825650 7.159806 6.524721 8.119433 11.945092 41 42 43 44 45 41 H 0.000000 42 H 6.242878 0.000000 43 H 10.485526 7.610387 0.000000 44 H 5.806686 4.167879 9.291135 0.000000 45 H 11.654253 9.146175 2.249353 10.006741 0.000000 46 H 8.509524 8.080189 4.798975 7.538714 4.298493 47 H 13.207004 11.060181 4.700286 11.197317 2.451451 48 H 10.551816 10.217279 6.348166 9.072609 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741423 0.0622864 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2523188111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3267 569. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1449 725. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000470 -0.000003123 -0.000002148 2 9 0.000000286 -0.000002324 -0.000000779 3 9 -0.000000168 0.000001423 -0.000000231 4 8 -0.000000178 0.000001419 0.000000572 5 7 -0.000000023 -0.000001112 0.000003008 6 7 0.000000089 -0.000000327 -0.000001404 7 7 -0.000000174 0.000000339 0.000003732 8 7 -0.000000125 -0.000001119 0.000005253 9 7 -0.000000307 0.000002414 -0.000000001 10 6 -0.000000029 0.000000078 0.000000121 11 6 0.000000045 -0.000000356 -0.000001630 12 6 0.000000118 -0.000001344 0.000001318 13 6 -0.000000084 0.000000442 -0.000000064 14 6 -0.000000015 0.000001099 -0.000002884 15 6 0.000000213 -0.000001062 -0.000001654 16 6 0.000000059 -0.000000752 -0.000000409 17 6 -0.000000224 0.000001975 0.000000362 18 6 0.000000128 -0.000001143 -0.000001449 19 6 0.000000147 -0.000000477 -0.000000443 20 6 -0.000000308 0.000002362 0.000000263 21 6 0.000000148 -0.000001864 0.000003836 22 6 0.000000448 -0.000002854 -0.000001867 23 6 -0.000000124 0.000001142 -0.000000203 24 6 0.000000127 -0.000000465 -0.000001100 25 6 -0.000000206 0.000000336 0.000005140 26 6 0.000000113 -0.000001384 -0.000001262 27 6 -0.000000152 0.000001232 -0.000000751 28 6 0.000000072 -0.000000660 -0.000000772 29 6 -0.000000319 0.000001939 -0.000000537 30 6 -0.000000172 0.000001027 -0.000000602 31 6 -0.000000009 0.000001844 -0.000000335 32 1 0.000000264 -0.000001354 -0.000002150 33 1 0.000000123 -0.000001487 0.000001444 34 1 0.000000281 -0.000002488 0.000000856 35 1 -0.000000153 0.000002068 -0.000002452 36 1 -0.000000063 0.000001589 -0.000002899 37 1 0.000000056 0.000000743 -0.000004098 38 1 -0.000000253 0.000001555 0.000001814 39 1 -0.000000364 0.000002950 0.000000647 40 1 0.000000189 -0.000001440 -0.000000837 41 1 -0.000000451 0.000003585 0.000000510 42 1 0.000000259 -0.000003009 0.000003390 43 1 0.000000572 -0.000003822 -0.000001949 44 1 -0.000000358 0.000001201 0.000006061 45 1 0.000000378 -0.000002626 -0.000001577 46 1 -0.000000171 0.000001915 -0.000000643 47 1 0.000000216 -0.000001330 -0.000001047 48 1 -0.000000370 0.000003245 -0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006061 RMS 0.000001642 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 0.000000039 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -3.18D-12 DEPred=-6.01D-12 R= 5.30D-01 Trust test= 5.30D-01 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.89635529D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39314 0.60686 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 -0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 -0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 -0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 -0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 0.00000 -0.00000 2.06763 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 -0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 -0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 -0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 -0.00000 0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 -0.00000 0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 -0.00000 0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 -0.00000 1.97257 A17 1.85445 0.00000 0.00000 -0.00000 0.00000 1.85446 A18 1.92018 0.00000 -0.00000 0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 0.00000 1.89620 A25 1.94532 -0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 0.00000 -0.00000 0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 -0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 0.00000 -0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 0.00000 1.89931 A34 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 -0.00000 0.00000 1.89052 A36 1.98167 -0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 -0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 -0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 -0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 -0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 -0.00000 0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 -0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 -0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 -0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 0.00000 -0.00000 2.00193 A67 2.12295 0.00000 -0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 -0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 -0.00000 0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 -0.00000 0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 0.00000 -0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 -0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 -0.00000 0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 -0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 -0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00000 0.00000 -0.92453 D31 1.24660 0.00000 0.00000 0.00000 0.00000 1.24660 D32 -2.98885 -0.00000 0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 0.00000 0.00000 -2.99463 D34 -0.82350 0.00000 0.00000 0.00000 0.00000 -0.82350 D35 1.22424 -0.00000 0.00000 0.00000 0.00000 1.22424 D36 1.17167 0.00000 0.00000 0.00000 0.00000 1.17167 D37 -2.94038 0.00000 0.00000 0.00000 0.00000 -2.94038 D38 -0.89264 -0.00000 0.00000 0.00000 0.00000 -0.89264 D39 1.15747 0.00000 -0.00000 -0.00000 -0.00000 1.15747 D40 -0.92716 0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 0.00000 0.00000 0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98932 0.00000 -0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 -0.00000 0.00000 -0.00000 2.15723 D54 1.12786 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 0.00000 0.00000 1.92719 D64 -1.24574 -0.00000 0.00000 0.00000 0.00000 -1.24574 D65 -2.17266 -0.00000 0.00000 0.00000 0.00000 -2.17265 D66 0.93760 0.00000 0.00000 0.00000 0.00000 0.93760 D67 -0.11051 -0.00000 0.00000 0.00000 0.00000 -0.11051 D68 2.99974 0.00000 0.00000 0.00000 0.00000 2.99975 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13868 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12048 -0.00000 -0.00002 -0.00000 -0.00002 -3.12050 D90 0.02143 -0.00000 -0.00001 -0.00000 -0.00002 0.02142 D91 0.02000 -0.00000 -0.00002 -0.00000 -0.00002 0.01998 D92 -3.12127 -0.00000 -0.00002 -0.00000 -0.00002 -3.12129 D93 -3.14144 0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D102 0.00200 -0.00000 -0.00000 0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 -3.13991 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 D107 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00003 D108 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.919069D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713803 2.562428 2 9 0 -3.569247 -1.143949 1.731357 3 9 0 -7.010177 -1.112387 -1.438986 4 8 0 -0.873666 0.291254 -1.258024 5 7 0 -2.131454 2.040656 0.731678 6 7 0 1.550468 -1.017451 0.229476 7 7 0 -1.824182 2.743497 -0.380982 8 7 0 -3.485715 3.761332 0.752621 9 7 0 8.661921 0.927591 -1.671001 10 6 0 -1.561455 -0.209445 -0.138604 11 6 0 -0.886589 -1.561879 0.255939 12 6 0 -1.438693 0.801550 1.026227 13 6 0 -3.038261 -0.457418 -0.476341 14 6 0 -0.805197 -2.513055 -0.941174 15 6 0 0.478580 -1.382904 0.865909 16 6 0 -3.968997 -0.908056 0.461436 17 6 0 -3.519367 -0.241678 -1.770110 18 6 0 2.652342 -0.968164 1.054881 19 6 0 -5.304113 -1.135599 0.170119 20 6 0 -4.850934 -0.455919 -2.113841 21 6 0 -3.122943 2.659241 1.391439 22 6 0 2.404349 -1.315428 2.360721 23 6 0 -5.722302 -0.899859 -1.131283 24 6 0 3.949161 -0.565487 0.491108 25 6 0 -2.666624 3.762961 -0.324964 26 6 0 5.113460 -0.519723 1.274021 27 6 0 4.034973 -0.215379 -0.865027 28 6 0 6.325593 -0.137006 0.724151 29 6 0 5.242154 0.168955 -1.426817 30 6 0 6.397464 0.210553 -0.633505 31 6 0 7.645506 0.605738 -1.205343 32 1 0 -1.526748 -2.011920 1.020663 33 1 0 -0.380787 1.026748 1.183407 34 1 0 -1.859955 0.400837 1.948000 35 1 0 -0.152252 -2.099679 -1.711240 36 1 0 -1.796764 -2.677405 -1.370563 37 1 0 -0.403626 -3.479068 -0.624227 38 1 0 -1.072799 1.246445 -1.314461 39 1 0 -2.815691 0.097122 -2.521987 40 1 0 -5.988985 -1.484000 0.933935 41 1 0 -5.210755 -0.284942 -3.122151 42 1 0 -3.536273 2.282171 2.316561 43 1 0 3.087457 -1.360536 3.196791 44 1 0 -2.681015 4.529528 -1.087720 45 1 0 5.079883 -0.786011 2.325161 46 1 0 3.137057 -0.249087 -1.471440 47 1 0 7.218677 -0.105797 1.339015 48 1 0 5.296474 0.437671 -2.476472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610610 4.273448 6.297596 0.000000 5 N 5.075416 3.634325 6.201242 2.932806 0.000000 6 N 2.562361 5.336959 8.722237 3.130781 4.812564 7 N 5.930097 4.755993 6.548417 2.772396 1.351449 8 N 7.155956 5.002667 6.401414 4.786120 2.189792 9 N 9.352613 12.863467 15.806011 9.565714 11.113447 10 C 3.861228 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672122 2.970090 6.386068 2.407791 1.449849 13 C 5.017568 2.372172 4.139056 2.420126 2.919244 14 C 3.916348 4.081280 6.380553 2.822983 5.029282 15 C 1.749924 4.146204 7.840102 3.023651 4.307095 16 C 5.229515 1.352089 3.591953 3.738444 3.484896 17 C 6.259358 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260726 9.980203 4.400954 5.660580 19 C 6.536791 2.333944 2.345295 4.868713 4.524347 20 C 7.405310 4.111162 2.355570 4.136345 4.661055 21 C 5.958786 3.844344 6.111224 4.205504 1.342007 22 C 1.711966 6.009106 10.154422 5.140245 5.872869 23 C 7.497864 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641943 11.141429 5.201262 6.619950 25 C 7.072236 5.396383 6.623935 4.017219 2.090271 26 C 4.702262 8.717122 12.437613 6.550924 7.703145 27 C 4.977246 8.088734 11.096368 4.950339 6.757513 28 C 6.077374 9.996812 13.545231 7.479421 8.732921 29 C 6.294723 9.451908 12.319155 6.119371 7.907747 30 C 6.767011 10.332598 13.496807 7.298347 8.829238 31 C 8.191564 11.724175 14.757899 8.525137 10.069756 32 H 2.767124 2.330293 6.076761 3.305078 4.107622 33 H 3.270277 3.895953 7.443229 2.597011 2.072897 34 H 3.416089 2.314082 6.347149 3.356093 2.059650 35 H 4.385222 4.943759 6.933974 2.538188 5.198794 36 H 4.784488 3.887813 5.443679 3.110902 5.176054 37 H 3.821724 4.585054 7.064809 3.852007 5.940642 38 H 5.207871 4.606869 6.389995 0.977358 2.436843 39 H 6.469667 4.494334 4.497723 2.325242 3.851213 40 H 6.938361 2.570340 2.609920 5.841463 5.229211 41 H 8.360997 5.195092 2.599159 4.755766 5.453669 42 H 5.866385 3.475895 6.139639 4.881689 2.131596 43 H 2.446067 6.819540 11.113695 6.185813 6.699397 44 H 8.005367 6.397225 7.120129 4.610692 3.131567 45 H 4.432918 8.676876 12.666684 7.031676 7.907757 46 H 4.909958 7.485533 10.183943 4.052581 6.152549 47 H 6.775320 10.844860 14.532405 8.508130 9.612547 48 H 7.118627 9.940239 12.447197 6.291000 8.248388 6 7 8 9 10 6 N 0.000000 7 N 5.089759 0.000000 8 N 6.962298 2.254271 0.000000 9 N 7.613656 10.720075 12.707049 0.000000 10 C 3.236112 2.974499 4.501570 10.399928 0.000000 11 C 2.497268 4.452080 5.944639 10.054083 1.562109 12 C 3.588685 2.428991 3.609082 10.455301 1.547260 13 C 4.676350 3.424754 4.416833 11.842285 1.535094 14 C 3.025957 5.383632 7.030083 10.099357 2.553951 15 C 1.299056 4.887192 6.495509 8.873633 2.558866 16 C 5.525420 4.317840 4.703354 12.940516 2.577666 17 C 5.504852 3.703323 4.731743 12.237679 2.548779 18 C 1.377625 5.989775 7.754692 6.865810 4.444789 19 C 6.855856 5.240327 5.256027 14.237155 3.867889 20 C 6.839912 4.732895 5.278791 13.590711 3.844864 21 C 6.058794 2.198944 1.324499 12.298787 3.606749 22 C 2.315191 6.470880 7.940550 7.774517 4.816370 23 C 7.399910 5.388167 5.502556 14.509884 4.332982 24 C 2.454883 6.711289 8.606227 5.395748 5.557894 25 C 6.398719 1.323689 1.353553 11.755299 4.127486 26 C 3.746160 7.843374 9.620036 4.833161 6.829807 27 C 2.830904 6.581713 8.659779 4.833696 5.643379 28 C 4.880748 8.714209 10.557444 3.511202 7.934426 29 C 4.216563 7.593098 9.686631 3.511404 6.934823 30 C 5.074061 8.606685 10.592762 2.591969 7.985344 31 C 6.468611 9.742924 11.734372 1.163411 9.304331 32 H 3.329295 4.966596 6.102445 10.940509 2.143366 33 H 2.969592 2.734580 4.159820 9.483039 2.160987 34 H 4.073800 3.303558 3.919816 11.139322 2.194416 35 H 2.799438 5.293514 7.178721 9.319636 2.834082 36 H 4.064423 5.510554 6.986974 11.066632 2.768378 37 H 3.256816 6.387289 7.988641 10.134027 3.502403 38 H 3.793481 1.917583 4.052117 9.746464 1.934177 39 H 5.279788 3.545461 4.959680 11.539039 2.710647 40 H 7.586651 6.078349 5.814872 15.074829 4.730523 41 H 7.581828 5.306066 5.861907 14.000971 4.714302 42 H 6.412360 3.228129 2.153226 12.904707 4.016951 43 H 3.359316 7.332650 8.684129 7.746326 5.836288 44 H 7.099959 2.103223 2.150471 11.915383 4.961059 45 H 4.111233 8.212598 9.824495 5.633537 7.107035 46 H 2.449646 5.895638 8.055497 5.652301 4.884060 47 H 5.847288 9.635879 11.396603 3.494430 8.904202 48 H 4.844801 7.772494 9.929785 3.495001 7.274309 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814835 4.491105 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457497 5.915105 4.280830 2.221027 19 C 4.438874 4.407601 2.451923 4.834522 5.829651 20 C 4.749214 4.804648 2.442783 4.687744 6.175916 21 C 4.910040 2.533988 3.634465 6.129084 5.439310 22 C 3.914219 4.586005 6.197347 4.757941 2.438770 23 C 5.074128 5.089101 2.797995 5.178462 6.532461 24 C 4.942932 5.584273 7.054906 5.333702 3.585188 25 C 5.644457 3.479007 4.239414 6.575181 6.147391 26 C 6.174396 6.688637 8.337758 6.626535 4.732203 27 C 5.224117 5.879796 7.088039 5.358392 4.123977 28 C 7.366481 7.826638 9.445930 7.698512 5.979959 29 C 6.587028 7.145020 8.358290 6.633210 5.509672 30 C 7.549175 8.031770 9.460644 7.706557 6.310351 31 C 8.923595 9.356330 10.761255 9.011717 7.720726 32 H 1.094141 2.814853 2.634800 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150202 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133911 35 H 2.167550 4.191155 3.542745 1.090972 2.748348 36 H 2.172171 4.239805 2.696162 1.092973 3.443070 37 H 2.164153 4.703090 4.011676 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787452 3.751569 39 H 3.767040 3.870680 2.131130 3.654324 4.951822 40 H 5.147833 5.092879 3.427757 5.607731 6.468713 41 H 5.633869 5.711213 3.427796 5.397230 7.034108 42 H 5.103304 2.873507 3.943814 6.408261 5.626386 43 H 4.947948 5.465528 7.199441 5.796880 3.498536 44 H 6.490811 4.462057 5.036968 7.289592 6.982590 45 H 6.362581 6.833697 8.594223 6.948799 4.863917 46 H 4.571322 5.317863 6.258449 4.576910 3.717021 47 H 8.305935 8.710405 10.422281 8.681976 6.876317 48 H 7.049435 7.600249 8.617977 6.949411 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648152 6.826299 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782369 4.309045 6.828269 4.544220 4.997715 22 C 6.662790 7.301172 1.373794 8.015701 8.567356 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925620 7.810049 1.470282 9.276376 9.178204 25 C 4.912535 4.341975 7.251132 5.585459 5.076439 26 C 9.126999 9.158042 2.511219 10.493985 10.524772 27 C 8.142656 7.608411 2.482821 9.441232 8.976454 28 C 10.326767 10.156551 3.780605 11.685641 11.535625 29 C 9.464183 8.777854 3.762843 10.745967 10.135723 30 C 10.483973 9.991993 4.273869 11.806136 11.364947 31 C 11.830740 11.211220 5.702409 13.138371 12.574319 32 H 2.737852 3.859107 4.307596 3.969868 4.826642 33 H 4.140044 4.492533 3.632639 5.471896 5.749118 34 H 2.893290 4.121992 4.799234 4.169379 5.116496 35 H 4.550607 3.846179 4.098476 5.568719 4.994161 36 H 3.347449 3.009945 5.347787 4.129451 3.849080 37 H 4.527763 4.636980 4.296857 5.489773 5.580047 38 H 4.022890 2.899624 4.939125 5.077610 4.220349 39 H 3.352806 1.084095 6.620288 3.867722 2.148174 40 H 2.152978 3.867071 8.657554 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715681 4.803226 7.103201 4.406090 5.371586 43 H 7.581586 8.340988 2.220599 8.923553 9.593706 44 H 5.798802 4.892126 7.953619 6.368397 5.533187 45 H 9.239621 9.540160 2.745860 10.611023 10.882777 46 H 7.393663 6.663125 2.671015 8.644882 8.016449 47 H 11.250680 11.179924 4.655730 12.619314 12.558674 48 H 9.812810 8.870148 4.630147 11.038663 10.193130 21 22 23 24 25 21 C 0.000000 22 C 6.876660 0.000000 23 C 5.078187 8.854899 0.000000 24 C 7.824584 2.538564 9.812296 0.000000 25 C 2.091044 7.662748 5.632869 7.947958 0.000000 26 C 8.829379 3.025450 11.106022 1.403794 9.023737 27 C 8.036842 3.778160 9.784877 1.403225 7.812186 28 C 9.876188 4.409444 12.213777 2.425971 9.857502 29 C 9.171638 4.960037 11.020390 2.426864 8.756696 30 C 10.036664 5.219097 12.180703 2.803780 9.740251 31 C 11.265862 6.624003 13.452531 4.232337 10.820496 32 H 4.950258 4.211220 4.844608 5.688424 6.038152 33 H 3.198082 3.824767 6.131997 4.665077 3.871317 34 H 2.646750 4.615213 5.107986 6.066477 4.137748 35 H 6.410845 4.871563 5.727248 4.901599 6.527968 36 H 6.153632 5.781592 4.315874 6.398568 6.582420 37 H 7.009738 4.634217 5.932768 5.355341 7.593267 38 H 3.677088 5.671042 5.124261 5.635890 3.138827 39 H 4.687617 7.285942 3.372894 7.435120 4.276389 40 H 5.058651 8.515408 2.162745 9.990320 6.336679 41 H 5.779244 9.440000 2.145544 9.850807 5.539168 42 H 1.081145 6.945189 5.176067 8.214204 3.150664 43 H 7.614918 1.080595 9.826307 2.948789 8.471271 44 H 3.136799 8.480341 6.223309 8.509471 1.081494 45 H 8.945835 2.727642 11.342274 2.165853 9.366146 46 H 7.472754 4.044676 8.889739 2.147374 7.147982 47 H 10.705012 5.068022 13.198554 3.408812 10.745012 48 H 9.527995 5.902218 11.180874 3.410001 8.893676 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520931 8.394569 33 H 5.708461 5.023733 6.822079 6.258318 7.064844 34 H 7.066130 6.560718 8.293990 7.866582 8.653632 35 H 6.255859 4.668995 7.193448 5.858943 7.028333 36 H 7.707179 6.350298 8.764367 7.592845 8.719457 37 H 6.542117 5.514599 7.633471 6.769568 7.737455 38 H 6.934651 5.331815 7.797825 6.407202 7.572424 39 H 8.812582 7.055124 9.703365 8.132246 9.405395 40 H 11.149429 10.262816 12.389803 11.594994 12.599702 41 H 11.223674 9.517506 12.161548 10.599221 11.882324 42 H 9.151796 8.583940 10.278355 9.774422 10.567574 43 H 2.916968 4.325221 4.253998 5.325393 5.300532 44 H 9.582619 8.226070 10.304290 9.050204 10.063728 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384793 3.251648 0.000000 34 H 10.016953 2.606219 1.778850 0.000000 35 H 8.269235 3.059450 4.266821 4.749617 0.000000 36 H 9.998139 2.496746 4.716832 4.526856 1.776020 37 H 9.044990 2.473781 4.854940 4.877592 1.774120 38 H 8.742497 4.034330 2.601248 3.460971 3.493048 39 H 10.555988 4.319699 4.530221 4.581097 3.546427 40 H 13.958612 4.494194 6.149632 4.650787 6.437659 41 H 13.028849 5.806658 6.602042 6.115929 5.556292 42 H 11.842567 4.914953 3.580114 2.546625 6.846560 43 H 6.634819 5.143026 4.667072 5.398037 5.927126 44 H 11.047488 6.969086 4.766396 5.189974 7.122486 45 H 4.580813 6.844862 5.865886 7.050689 6.737470 46 H 4.596482 5.573978 4.588158 6.089754 3.781766 47 H 2.676233 8.956400 7.684967 9.113128 8.222543 48 H 2.676185 8.049025 6.780341 8.413786 6.059071 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990472 4.822311 0.000000 39 H 3.172064 4.712609 2.411790 0.000000 40 H 4.930481 6.132243 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768183 2.498500 4.300607 42 H 6.420138 7.187043 4.508409 5.357726 4.702286 43 H 6.815459 5.592497 6.667494 8.347236 9.355082 44 H 7.266484 8.339001 3.662841 4.660631 7.154878 45 H 8.032685 6.783828 7.431906 9.306711 11.177770 46 H 5.499954 4.866927 4.470364 6.054645 9.518166 47 H 9.758747 8.563456 8.810112 10.753467 13.285551 48 H 7.825647 7.159804 6.524725 8.119438 11.945094 41 42 43 44 45 41 H 0.000000 42 H 6.242880 0.000000 43 H 10.485526 7.610382 0.000000 44 H 5.806687 4.167878 9.291133 0.000000 45 H 11.654249 9.146145 2.249351 10.006711 0.000000 46 H 8.509530 8.080195 4.798975 7.538724 4.298494 47 H 13.207001 11.060150 4.700285 11.197284 2.451451 48 H 10.551821 10.217278 6.348167 9.072611 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741422 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2525178840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1010. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2414 906. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1010. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.86D-09 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000466 -0.000003137 -0.000002088 2 9 0.000000312 -0.000002318 -0.000000735 3 9 -0.000000139 0.000001436 -0.000000228 4 8 -0.000000200 0.000001474 0.000000604 5 7 -0.000000055 -0.000000977 0.000002981 6 7 0.000000092 -0.000000238 -0.000001388 7 7 -0.000000115 0.000000366 0.000003693 8 7 -0.000000076 -0.000001192 0.000005341 9 7 -0.000000285 0.000002403 -0.000000006 10 6 -0.000000012 0.000000081 0.000000084 11 6 0.000000100 -0.000000395 -0.000001705 12 6 0.000000128 -0.000001382 0.000001318 13 6 -0.000000026 0.000000429 0.000000013 14 6 -0.000000026 0.000001105 -0.000002855 15 6 0.000000155 -0.000001066 -0.000001643 16 6 0.000000082 -0.000000762 -0.000000468 17 6 -0.000000253 0.000001998 0.000000319 18 6 0.000000210 -0.000001204 -0.000001440 19 6 0.000000062 -0.000000471 -0.000000526 20 6 -0.000000283 0.000002359 0.000000265 21 6 0.000000050 -0.000001829 0.000003840 22 6 0.000000385 -0.000002820 -0.000001844 23 6 -0.000000149 0.000001099 -0.000000131 24 6 0.000000101 -0.000000446 -0.000001163 25 6 -0.000000194 0.000000248 0.000005103 26 6 0.000000205 -0.000001359 -0.000001268 27 6 -0.000000115 0.000001211 -0.000000725 28 6 0.000000117 -0.000000625 -0.000000989 29 6 -0.000000201 0.000001960 -0.000000440 30 6 -0.000000113 0.000001031 -0.000000550 31 6 -0.000000215 0.000001799 -0.000000249 32 1 0.000000234 -0.000001346 -0.000002127 33 1 0.000000129 -0.000001493 0.000001431 34 1 0.000000266 -0.000002496 0.000000877 35 1 -0.000000161 0.000002068 -0.000002438 36 1 -0.000000078 0.000001581 -0.000002910 37 1 0.000000062 0.000000725 -0.000004100 38 1 -0.000000249 0.000001552 0.000001801 39 1 -0.000000373 0.000002952 0.000000646 40 1 0.000000207 -0.000001438 -0.000000840 41 1 -0.000000443 0.000003581 0.000000521 42 1 0.000000253 -0.000003019 0.000003397 43 1 0.000000523 -0.000003816 -0.000002010 44 1 -0.000000360 0.000001209 0.000006054 45 1 0.000000368 -0.000002660 -0.000001589 46 1 -0.000000205 0.000001924 -0.000000651 47 1 0.000000198 -0.000001353 -0.000001067 48 1 -0.000000379 0.000003251 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006054 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000012 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= -2.00D-11 DEPred=-6.92D-12 R= 2.89D+00 Trust test= 2.89D+00 RLast= 3.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.95211524D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621603D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 -0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 0.00000 0.00000 1.86956 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 0.00000 0.00000 1.90526 A27 2.14809 0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 -0.00000 0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 0.00000 -0.00000 -0.00000 1.22424 D36 1.17167 -0.00000 0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00000 -0.00000 -2.94038 D38 -0.89264 -0.00000 0.00000 -0.00000 -0.00000 -0.89265 D39 1.15747 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 -0.00001 -0.00001 1.92718 D64 -1.24574 -0.00000 0.00000 -0.00001 -0.00001 -1.24575 D65 -2.17265 -0.00000 0.00000 -0.00001 -0.00001 -2.17266 D66 0.93760 -0.00000 0.00000 -0.00001 -0.00001 0.93759 D67 -0.11051 -0.00000 0.00000 -0.00001 -0.00001 -0.11052 D68 2.99975 -0.00000 0.00000 -0.00001 -0.00001 2.99974 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12050 0.00000 0.00000 -0.00002 -0.00002 -3.12051 D90 0.02142 -0.00000 0.00000 -0.00002 -0.00002 0.02140 D91 0.01998 -0.00000 0.00000 -0.00002 -0.00002 0.01997 D92 -3.12129 -0.00000 0.00000 -0.00002 -0.00002 -3.12131 D93 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00063 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.087662D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713782 2.562429 2 9 0 -3.569249 -1.143959 1.731351 3 9 0 -7.010171 -1.112395 -1.439000 4 8 0 -0.873666 0.291269 -1.258016 5 7 0 -2.131467 2.040656 0.731691 6 7 0 1.550472 -1.017446 0.229473 7 7 0 -1.824195 2.743505 -0.380965 8 7 0 -3.485739 3.761324 0.752638 9 7 0 8.661935 0.927551 -1.671011 10 6 0 -1.561456 -0.209438 -0.138601 11 6 0 -0.886586 -1.561871 0.255937 12 6 0 -1.438701 0.801552 1.026235 13 6 0 -3.038261 -0.457415 -0.476343 14 6 0 -0.805191 -2.513043 -0.941179 15 6 0 0.478583 -1.382894 0.865908 16 6 0 -3.968997 -0.908062 0.461430 17 6 0 -3.519365 -0.241670 -1.770111 18 6 0 2.652345 -0.968155 1.054880 19 6 0 -5.304111 -1.135609 0.170109 20 6 0 -4.850930 -0.455914 -2.113846 21 6 0 -3.122963 2.659231 1.391451 22 6 0 2.404350 -1.315410 2.360721 23 6 0 -5.722298 -0.899864 -1.131293 24 6 0 3.949165 -0.565486 0.491105 25 6 0 -2.666644 3.762963 -0.324944 26 6 0 5.113460 -0.519700 1.274024 27 6 0 4.034984 -0.215408 -0.865038 28 6 0 6.325595 -0.136993 0.724152 29 6 0 5.242168 0.168915 -1.426829 30 6 0 6.397473 0.210534 -0.633512 31 6 0 7.645518 0.605708 -1.205351 32 1 0 -1.526743 -2.011917 1.020660 33 1 0 -0.380796 1.026755 1.183418 34 1 0 -1.859963 0.400833 1.948006 35 1 0 -0.152249 -2.099662 -1.711244 36 1 0 -1.796758 -2.677395 -1.370568 37 1 0 -0.403616 -3.479055 -0.624235 38 1 0 -1.072804 1.246459 -1.314450 39 1 0 -2.815688 0.097137 -2.521985 40 1 0 -5.988983 -1.484016 0.933922 41 1 0 -5.210749 -0.284934 -3.122156 42 1 0 -3.536293 2.282154 2.316570 43 1 0 3.087457 -1.360515 3.196792 44 1 0 -2.681037 4.529534 -1.087696 45 1 0 5.079877 -0.785963 2.325171 46 1 0 3.137072 -0.249133 -1.471455 47 1 0 7.218675 -0.105768 1.339021 48 1 0 5.296494 0.437607 -2.476490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610603 4.273448 6.297596 0.000000 5 N 5.075405 3.634324 6.201241 2.932806 0.000000 6 N 2.562361 5.336963 8.722237 3.130783 4.812576 7 N 5.930086 4.755992 6.548416 2.772397 1.351449 8 N 7.155944 5.002664 6.401409 4.786119 2.189792 9 N 9.352613 12.863478 15.806015 9.565726 11.113483 10 C 3.861223 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392980 3.841130 12 C 3.672112 2.970090 6.386068 2.407791 1.449849 13 C 5.017565 2.372172 4.139056 2.420126 2.919243 14 C 3.916353 4.081277 6.380550 2.822985 5.029282 15 C 1.749924 4.146206 7.840102 3.023649 4.307096 16 C 5.229514 1.352089 3.591953 3.738444 3.484895 17 C 6.259355 3.616193 3.612967 2.746995 3.659820 18 C 2.537978 6.260731 9.980203 4.400954 5.660588 19 C 6.536791 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958775 3.844341 6.111220 4.205503 1.342007 22 C 1.711966 6.009108 10.154423 5.140240 5.872866 23 C 7.497864 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641950 11.141430 5.201265 6.619966 25 C 7.072224 5.396381 6.623931 4.017219 2.090271 26 C 4.702262 8.717125 12.437613 6.550921 7.703150 27 C 4.977247 8.088745 11.096372 4.950354 6.757551 28 C 6.077374 9.996818 13.545231 7.479422 8.732933 29 C 6.294724 9.451921 12.319161 6.119387 7.907788 30 C 6.767011 10.332607 13.496810 7.298356 8.829267 31 C 8.191564 11.724186 14.757903 8.525148 10.069789 32 H 2.767125 2.330292 6.076763 3.305078 4.107620 33 H 3.270265 3.895954 7.443229 2.597010 2.072897 34 H 3.416079 2.314083 6.347150 3.356093 2.059650 35 H 4.385226 4.943755 6.933968 2.538190 5.198795 36 H 4.784492 3.887808 5.443674 3.110905 5.176054 37 H 3.821733 4.585051 7.064806 3.852009 5.940642 38 H 5.207862 4.606869 6.389995 0.977358 2.436844 39 H 6.469663 4.494334 4.497723 2.325243 3.851212 40 H 6.938362 2.570340 2.609920 5.841463 5.229211 41 H 8.360995 5.195092 2.599159 4.755767 5.453667 42 H 5.866375 3.475892 6.139634 4.881688 2.131596 43 H 2.446067 6.819542 11.113696 6.185807 6.699393 44 H 8.005355 6.397224 7.120125 4.610693 3.131567 45 H 4.432917 8.676875 12.666681 7.031667 7.907746 46 H 4.909959 7.485548 10.183950 4.052606 6.152601 47 H 6.775319 10.844864 14.532404 8.508127 9.612552 48 H 7.118627 9.940255 12.447204 6.291023 8.248442 6 7 8 9 10 6 N 0.000000 7 N 5.089770 0.000000 8 N 6.962310 2.254271 0.000000 9 N 7.613656 10.720113 12.707097 0.000000 10 C 3.236116 2.974499 4.501569 10.399940 0.000000 11 C 2.497268 4.452081 5.944638 10.054083 1.562109 12 C 3.588695 2.428991 3.609082 10.455326 1.547260 13 C 4.676353 3.424754 4.416830 11.842294 1.535094 14 C 3.025952 5.383633 7.030081 10.099348 2.553951 15 C 1.299056 4.887192 6.495511 8.873633 2.558866 16 C 5.525423 4.317840 4.703350 12.940526 2.577666 17 C 5.504853 3.703322 4.731739 12.237685 2.548779 18 C 1.377625 5.989782 7.754702 6.865810 4.444791 19 C 6.855858 5.240326 5.256022 14.237162 3.867889 20 C 6.839912 4.732894 5.278786 13.590717 3.844864 21 C 6.058806 2.198944 1.324499 12.298829 3.606748 22 C 2.315191 6.470875 7.940548 7.774517 4.816368 23 C 7.399911 5.388166 5.502550 14.509889 4.332982 24 C 2.454883 6.711305 8.606247 5.395748 5.557900 25 C 6.398730 1.323689 1.353553 11.755345 4.127486 26 C 3.746161 7.843376 9.620043 4.833160 6.829807 27 C 2.830905 6.581754 8.659824 4.833696 5.643394 28 C 4.880749 8.714220 10.557460 3.511202 7.934429 29 C 4.216564 7.593144 9.686684 3.511404 6.934838 30 C 5.074062 8.606716 10.592800 2.591969 7.985353 31 C 6.468612 9.742959 11.734416 1.163411 9.304342 32 H 3.329294 4.966595 6.102443 10.940508 2.143366 33 H 2.969606 2.734580 4.159821 9.483069 2.160987 34 H 4.073810 3.303558 3.919815 11.139346 2.194416 35 H 2.799435 5.293516 7.178720 9.319628 2.834081 36 H 4.064420 5.510556 6.986971 11.066623 2.768379 37 H 3.256808 6.387291 7.988639 10.134009 3.502403 38 H 3.793486 1.917584 4.052117 9.746485 1.934177 39 H 5.279789 3.545460 4.959677 11.539046 2.710647 40 H 7.586653 6.078348 5.814868 15.074837 4.730523 41 H 7.581827 5.306064 5.861902 14.000975 4.714302 42 H 6.412372 3.228129 2.153226 12.904748 4.016949 43 H 3.359316 7.332643 8.684126 7.746325 5.836285 44 H 7.099971 2.103223 2.150471 11.915433 4.961059 45 H 4.111233 8.212584 9.824483 5.633536 7.107029 46 H 2.449646 5.895696 8.055556 5.652301 4.884081 47 H 5.847289 9.635882 11.396611 3.494429 8.904202 48 H 4.844801 7.772555 9.929853 3.495001 7.274330 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070550 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814832 4.491106 17 C 3.574819 3.638273 1.397084 3.634970 4.922862 18 C 3.676253 4.457504 5.915107 4.280828 2.221027 19 C 4.438874 4.407601 2.451923 4.834518 5.829652 20 C 4.749215 4.804648 2.442783 4.687742 6.175915 21 C 4.910039 2.533988 3.634462 6.129083 5.439311 22 C 3.914219 4.586003 6.197346 4.757943 2.438770 23 C 5.074128 5.089101 2.797995 5.178458 6.532462 24 C 4.942932 5.584287 7.054910 5.333697 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174396 6.688640 8.337758 6.626535 4.732203 27 C 5.224117 5.879826 7.088049 5.358379 4.123977 28 C 7.366482 7.826647 9.445933 7.698510 5.979959 29 C 6.587029 7.145051 8.358302 6.633198 5.509673 30 C 7.549176 8.031792 9.460652 7.706550 6.310352 31 C 8.923595 9.356354 10.761264 9.011708 7.720726 32 H 1.094141 2.814852 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577936 34 H 2.768170 1.089816 2.828858 4.236815 3.133913 35 H 2.167550 4.191157 3.542742 1.090972 2.748348 36 H 2.172171 4.239804 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787454 3.751568 39 H 3.767041 3.870679 2.131130 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607726 6.468714 41 H 5.633869 5.711213 3.427796 5.397229 7.034108 42 H 5.103302 2.873507 3.943810 6.408258 5.626387 43 H 4.947948 5.465525 7.199440 5.796882 3.498536 44 H 6.490811 4.462057 5.036966 7.289593 6.982591 45 H 6.362581 6.833688 8.594218 6.948804 4.863917 46 H 4.571323 5.317903 6.258464 4.576891 3.717022 47 H 8.305935 8.710409 10.422281 8.681977 6.876317 48 H 7.049436 7.600289 8.617992 6.949394 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648155 6.826299 0.000000 19 C 1.385344 2.783685 8.007250 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782366 4.309042 6.828279 4.544216 4.997711 22 C 6.662791 7.301170 1.373794 8.015702 8.567355 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925625 7.810051 1.470282 9.276379 9.178205 25 C 4.912533 4.341972 7.251140 5.585456 5.076436 26 C 9.127001 9.158041 2.511219 10.493987 10.524770 27 C 8.142665 7.608419 2.482822 9.441240 8.976460 28 C 10.326770 10.156551 3.780605 11.685643 11.535625 29 C 9.464193 8.777863 3.762843 10.745976 10.135730 30 C 10.483981 9.991998 4.273870 11.806142 11.364951 31 C 11.830748 11.211226 5.702409 13.138378 12.574323 32 H 2.737853 3.859109 4.307596 3.969869 4.826644 33 H 4.140044 4.492533 3.632648 5.471896 5.749118 34 H 2.893291 4.121992 4.799242 4.169380 5.116497 35 H 4.550603 3.846176 4.098475 5.568714 4.994156 36 H 3.347444 3.009945 5.347786 4.129445 3.849078 37 H 4.527761 4.636980 4.296853 5.489770 5.580046 38 H 4.022890 2.899623 4.939126 5.077611 4.220349 39 H 3.352806 1.084095 6.620287 3.867723 2.148173 40 H 2.152978 3.867071 8.657557 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715677 4.803222 7.103212 4.406085 5.371581 43 H 7.581587 8.340986 2.220599 8.923554 9.593705 44 H 5.798800 4.892123 7.953627 6.368394 5.533183 45 H 9.239619 9.540155 2.745860 10.611021 10.882772 46 H 7.393677 6.663138 2.671016 8.644892 8.016458 47 H 11.250682 11.179923 4.655730 12.619315 12.558672 48 H 9.812824 8.870160 4.630147 11.038674 10.193140 21 22 23 24 25 21 C 0.000000 22 C 6.876659 0.000000 23 C 5.078183 8.854900 0.000000 24 C 7.824603 2.538564 9.812298 0.000000 25 C 2.091044 7.662745 5.632866 7.947977 0.000000 26 C 8.829385 3.025449 11.106022 1.403794 9.023742 27 C 8.036884 3.778160 9.784883 1.403225 7.812231 28 C 9.876203 4.409443 12.213778 2.425971 9.857516 29 C 9.171684 4.960038 11.020397 2.426864 8.756748 30 C 10.036697 5.219097 12.180707 2.803780 9.740287 31 C 11.265900 6.624003 13.452536 4.232337 10.820538 32 H 4.950255 4.211220 4.844610 5.688424 6.038151 33 H 3.198083 3.824764 6.131997 4.665093 3.871317 34 H 2.646750 4.615212 5.107986 6.066490 4.137748 35 H 6.410844 4.871566 5.727243 4.901595 6.527969 36 H 6.153629 5.781594 4.315870 6.398564 6.582419 37 H 7.009736 4.634220 5.932766 5.355332 7.593267 38 H 3.677088 5.671036 5.124261 5.635898 3.138828 39 H 4.687614 7.285939 3.372894 7.435121 4.276387 40 H 5.058647 8.515411 2.162745 9.990324 6.336677 41 H 5.779240 9.439998 2.145544 9.850807 5.539164 42 H 1.081145 6.945190 5.176062 8.214223 3.150664 43 H 7.614915 1.080595 9.826307 2.948789 8.471266 44 H 3.136799 8.480337 6.223306 8.509490 1.081494 45 H 8.945825 2.727641 11.342271 2.165853 9.366132 46 H 7.472808 4.044677 8.889747 2.147374 7.148043 47 H 10.705019 5.068021 13.198554 3.408812 10.745017 48 H 9.528055 5.902218 11.180884 3.410001 8.893745 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520930 8.394568 33 H 5.708465 5.023769 6.822090 6.258355 7.064870 34 H 7.066134 6.560744 8.294000 7.866610 8.653652 35 H 6.255860 4.668983 7.193447 5.858930 7.028326 36 H 7.707179 6.350288 8.764366 7.592834 8.719450 37 H 6.542117 5.514576 7.633466 6.769544 7.737440 38 H 6.934649 5.331841 7.797829 6.407230 7.572440 39 H 8.812579 7.055131 9.703364 8.132255 9.405399 40 H 11.149431 10.262823 12.389806 11.595002 12.599708 41 H 11.223671 9.517511 12.161546 10.599226 11.882326 42 H 9.151804 8.583979 10.278371 9.774466 10.567606 43 H 2.916967 4.325222 4.253997 5.325393 5.300531 44 H 9.582623 8.226117 10.304304 9.050259 10.063766 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384821 3.251647 0.000000 34 H 10.016975 2.606217 1.778850 0.000000 35 H 8.269227 3.059450 4.266824 4.749618 0.000000 36 H 9.998131 2.496746 4.716833 4.526854 1.776020 37 H 9.044973 2.473781 4.854941 4.877592 1.774120 38 H 8.742516 4.034329 2.601247 3.460971 3.493049 39 H 10.555994 4.319701 4.530221 4.581098 3.546425 40 H 13.958619 4.494195 6.149632 4.650788 6.437654 41 H 13.028852 5.806660 6.602041 6.115929 5.556288 42 H 11.842605 4.914949 3.580115 2.546624 6.846558 43 H 6.634819 5.143027 4.667067 5.398035 5.927129 44 H 11.047533 6.969085 4.766396 5.189974 7.122487 45 H 4.580813 6.844863 5.865876 7.050682 6.737477 46 H 4.596481 5.573978 4.588207 6.089789 3.781745 47 H 2.676233 8.956400 7.684971 9.113132 8.222545 48 H 2.676185 8.049024 6.780387 8.413821 6.059054 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990475 4.822312 0.000000 39 H 3.172067 4.712610 2.411790 0.000000 40 H 4.930474 6.132239 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300606 42 H 6.420132 7.187040 4.508409 5.357722 4.702281 43 H 6.815461 5.592501 6.667488 8.347233 9.355085 44 H 7.266484 8.339002 3.662842 4.660629 7.154875 45 H 8.032690 6.783837 7.431895 9.306704 11.177769 46 H 5.499938 4.866894 4.470403 6.054657 9.518176 47 H 9.758748 8.563455 8.810110 10.753464 13.285553 48 H 7.825632 7.159773 6.524763 8.119451 11.945105 41 42 43 44 45 41 H 0.000000 42 H 6.242876 0.000000 43 H 10.485525 7.610381 0.000000 44 H 5.806684 4.167878 9.291128 0.000000 45 H 11.654244 9.146136 2.249349 10.006696 0.000000 46 H 8.509537 8.080245 4.798976 7.538788 4.298494 47 H 13.206998 11.060159 4.700284 11.197289 2.451451 48 H 10.551830 10.217334 6.348167 9.072685 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741426 0.0622863 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2521297360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3443 3139. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000391 -0.000003142 -0.000002129 2 9 0.000000286 -0.000002302 -0.000000814 3 9 -0.000000210 0.000001423 -0.000000238 4 8 -0.000000200 0.000001491 0.000000603 5 7 0.000000105 -0.000001011 0.000002808 6 7 0.000000004 -0.000000264 -0.000001292 7 7 -0.000000326 0.000000325 0.000003931 8 7 -0.000000166 -0.000000912 0.000005182 9 7 -0.000000270 0.000002426 -0.000000014 10 6 -0.000000031 0.000000072 0.000000122 11 6 0.000000114 -0.000000352 -0.000001617 12 6 0.000000087 -0.000001284 0.000001325 13 6 -0.000000102 0.000000417 -0.000000066 14 6 -0.000000020 0.000001094 -0.000002860 15 6 0.000000265 -0.000001066 -0.000001704 16 6 0.000000170 -0.000000759 -0.000000395 17 6 -0.000000214 0.000001982 0.000000397 18 6 0.000000159 -0.000001186 -0.000001557 19 6 0.000000098 -0.000000477 -0.000000450 20 6 -0.000000281 0.000002363 0.000000246 21 6 0.000000228 -0.000002049 0.000003850 22 6 0.000000438 -0.000002830 -0.000001835 23 6 -0.000000105 0.000001133 -0.000000210 24 6 0.000000106 -0.000000459 -0.000001140 25 6 -0.000000103 0.000000209 0.000005059 26 6 0.000000200 -0.000001371 -0.000001263 27 6 -0.000000117 0.000001225 -0.000000754 28 6 0.000000115 -0.000000642 -0.000000956 29 6 -0.000000221 0.000001963 -0.000000440 30 6 -0.000000087 0.000001051 -0.000000589 31 6 -0.000000246 0.000001773 -0.000000226 32 1 0.000000246 -0.000001347 -0.000002152 33 1 0.000000095 -0.000001502 0.000001438 34 1 0.000000277 -0.000002499 0.000000865 35 1 -0.000000159 0.000002066 -0.000002444 36 1 -0.000000077 0.000001579 -0.000002913 37 1 0.000000060 0.000000726 -0.000004104 38 1 -0.000000234 0.000001522 0.000001793 39 1 -0.000000384 0.000002940 0.000000648 40 1 0.000000184 -0.000001441 -0.000000829 41 1 -0.000000448 0.000003579 0.000000523 42 1 0.000000203 -0.000003029 0.000003483 43 1 0.000000556 -0.000003822 -0.000001967 44 1 -0.000000377 0.000001204 0.000006082 45 1 0.000000378 -0.000002661 -0.000001588 46 1 -0.000000200 0.000001934 -0.000000635 47 1 0.000000199 -0.000001356 -0.000001062 48 1 -0.000000387 0.000003263 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001643 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 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= 5.46D-12 DEPred=-1.09D-12 R=-5.02D+00 Trust test=-5.02D+00 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-9.46993390D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621606D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 -0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 -0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86956 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 -0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87694 A24 1.89620 0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 -0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 -0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 -0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 -0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 -0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 0.00000 0.00000 2.12542 A64 2.08616 0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09830 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 -0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00001 -0.00001 3.14046 D5 -2.80481 -0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72555 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00001 0.00001 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00001 0.00001 -0.92453 D31 1.24660 -0.00000 0.00000 0.00001 0.00001 1.24660 D32 -2.98885 0.00000 0.00000 0.00001 0.00001 -2.98884 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82350 0.00000 0.00000 0.00001 0.00001 -0.82350 D35 1.22424 0.00000 0.00000 0.00001 0.00001 1.22424 D36 1.17167 0.00000 0.00000 0.00001 0.00001 1.17167 D37 -2.94038 -0.00000 0.00000 0.00001 0.00001 -2.94038 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89264 D39 1.15748 -0.00000 0.00000 -0.00000 -0.00000 1.15747 D40 -0.92716 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12352 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 -0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 -0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12786 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 -0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 -0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92718 0.00000 0.00000 0.00003 0.00003 1.92721 D64 -1.24575 0.00000 0.00000 0.00003 0.00003 -1.24572 D65 -2.17266 0.00000 0.00000 0.00003 0.00003 -2.17263 D66 0.93759 0.00000 0.00000 0.00003 0.00003 0.93762 D67 -0.11052 0.00000 0.00000 0.00003 0.00003 -0.11049 D68 2.99974 0.00000 0.00000 0.00003 0.00003 2.99976 D69 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00001 0.00001 3.13868 D87 -3.14054 -0.00000 0.00000 -0.00001 -0.00001 -3.14055 D88 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12051 0.00000 0.00000 0.00009 0.00009 -3.12042 D90 0.02140 0.00000 0.00000 0.00010 0.00010 0.02150 D91 0.01997 0.00000 0.00000 0.00010 0.00010 0.02007 D92 -3.12131 0.00000 0.00000 0.00011 0.00011 -3.12120 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14101 0.00000 0.00000 0.00001 0.00001 -3.14101 D102 0.00199 0.00000 0.00000 0.00001 0.00001 0.00200 D103 0.00026 -0.00000 0.00000 0.00001 0.00001 0.00027 D104 -3.13992 -0.00000 0.00000 0.00001 0.00001 -3.13991 D105 3.14126 -0.00000 0.00000 -0.00001 -0.00001 3.14125 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D107 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 0.00000 0.00000 -0.00001 -0.00001 3.13987 D112 -0.00100 0.00000 0.00000 -0.00001 -0.00001 -0.00101 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000525 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-1.352713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713826 2.562436 2 9 0 -3.569247 -1.143922 1.731370 3 9 0 -7.010181 -1.112386 -1.438968 4 8 0 -0.873663 0.291224 -1.258035 5 7 0 -2.131434 2.040661 0.731647 6 7 0 1.550462 -1.017456 0.229487 7 7 0 -1.824159 2.743484 -0.381023 8 7 0 -3.485682 3.761347 0.752570 9 7 0 8.661892 0.927659 -1.670990 10 6 0 -1.561452 -0.209456 -0.138607 11 6 0 -0.886593 -1.561889 0.255952 12 6 0 -1.438681 0.801553 1.026211 13 6 0 -3.038260 -0.457425 -0.476338 14 6 0 -0.805206 -2.513079 -0.941150 15 6 0 0.478576 -1.382915 0.865921 16 6 0 -3.968997 -0.908045 0.461447 17 6 0 -3.519367 -0.241700 -1.770109 18 6 0 2.652339 -0.968177 1.054890 19 6 0 -5.304115 -1.135585 0.170135 20 6 0 -4.850936 -0.455939 -2.113835 21 6 0 -3.122917 2.659262 1.391402 22 6 0 2.404349 -1.315451 2.360727 23 6 0 -5.722305 -0.899861 -1.131270 24 6 0 3.949154 -0.565489 0.491116 25 6 0 -2.666593 3.762955 -0.325017 26 6 0 5.113475 -0.519820 1.274002 27 6 0 4.034939 -0.215271 -0.864993 28 6 0 6.325602 -0.137085 0.724132 29 6 0 5.242114 0.169081 -1.426781 30 6 0 6.397446 0.210587 -0.633496 31 6 0 7.645482 0.605791 -1.205333 32 1 0 -1.526755 -2.011918 1.020681 33 1 0 -0.380774 1.026745 1.183387 34 1 0 -1.859945 0.400854 1.947989 35 1 0 -0.152258 -2.099715 -1.711221 36 1 0 -1.796773 -2.677429 -1.370538 37 1 0 -0.403640 -3.479090 -0.624192 38 1 0 -1.072790 1.246416 -1.314484 39 1 0 -2.815691 0.097085 -2.521992 40 1 0 -5.988987 -1.483971 0.933957 41 1 0 -5.210757 -0.284974 -3.122147 42 1 0 -3.536247 2.282208 2.316530 43 1 0 3.087459 -1.360558 3.196797 44 1 0 -2.680979 4.529513 -1.087783 45 1 0 5.079921 -0.786203 2.325119 46 1 0 3.137006 -0.248907 -1.471385 47 1 0 7.218704 -0.105952 1.338975 48 1 0 5.296414 0.437884 -2.476415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436840 0.000000 3 F 8.753221 4.678896 0.000000 4 O 4.610623 4.273448 6.297596 0.000000 5 N 5.075440 3.634325 6.201245 2.932806 0.000000 6 N 2.562361 5.336953 8.722234 3.130774 4.812546 7 N 5.930120 4.755993 6.548420 2.772395 1.351449 8 N 7.155981 5.002670 6.401422 4.786119 2.189792 9 N 9.352614 12.863447 15.805996 9.565688 11.113385 10 C 3.861239 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369704 2.392980 3.841130 12 C 3.672144 2.970090 6.386069 2.407791 1.449849 13 C 5.017575 2.372172 4.139056 2.420126 2.919245 14 C 3.916338 4.081284 6.380555 2.822981 5.029282 15 C 1.749924 4.146202 7.840101 3.023653 4.307093 16 C 5.229521 1.352089 3.591953 3.738444 3.484898 17 C 6.259364 3.616193 3.612967 2.746995 3.659824 18 C 2.537978 6.260722 9.980201 4.400954 5.660571 19 C 6.536794 2.333944 2.345295 4.868713 4.524349 20 C 7.405314 4.111162 2.355570 4.136345 4.661058 21 C 5.958811 3.844346 6.111230 4.205503 1.342007 22 C 1.711966 6.009107 10.154423 5.140254 5.872880 23 C 7.497867 3.590255 1.341071 4.994405 5.001148 24 C 3.979086 7.641935 11.141425 5.201254 6.619926 25 C 7.072259 5.396384 6.623941 4.017218 2.090271 26 C 4.702264 8.717129 12.437619 6.550940 7.703175 27 C 4.977245 8.088704 11.096348 4.950292 6.757413 28 C 6.077376 9.996814 13.545233 7.479428 8.732931 29 C 6.294722 9.451877 12.319134 6.119324 7.907644 30 C 6.767011 10.332582 13.496796 7.298326 8.829189 31 C 8.191564 11.724157 14.757885 8.525113 10.069698 32 H 2.767123 2.330293 6.076758 3.305078 4.107623 33 H 3.270302 3.895952 7.443230 2.597012 2.072897 34 H 3.416111 2.314081 6.347149 3.356093 2.059650 35 H 4.385213 4.943762 6.933978 2.538186 5.198793 36 H 4.784480 3.887820 5.443681 3.110898 5.176055 37 H 3.821706 4.585057 7.064810 3.852006 5.940641 38 H 5.207888 4.606869 6.389996 0.977358 2.436843 39 H 6.469673 4.494333 4.497723 2.325242 3.851215 40 H 6.938363 2.570340 2.609920 5.841463 5.229214 41 H 8.361000 5.195092 2.599159 4.755766 5.453672 42 H 5.866409 3.475898 6.139645 4.881689 2.131596 43 H 2.446068 6.819541 11.113696 6.185822 6.699410 44 H 8.005390 6.397227 7.120136 4.610691 3.131567 45 H 4.432921 8.676900 12.666701 7.031714 7.907841 46 H 4.909955 7.485487 10.183912 4.052496 6.152392 47 H 6.775322 10.844871 14.532413 8.508149 9.612589 48 H 7.118625 9.940197 12.447165 6.290930 8.248241 6 7 8 9 10 6 N 0.000000 7 N 5.089741 0.000000 8 N 6.962279 2.254271 0.000000 9 N 7.613654 10.720005 12.706967 0.000000 10 C 3.236103 2.974498 4.501571 10.399904 0.000000 11 C 2.497268 4.452079 5.944639 10.054080 1.562109 12 C 3.588668 2.428991 3.609082 10.455256 1.547260 13 C 4.676345 3.424755 4.416836 11.842264 1.535094 14 C 3.025963 5.383630 7.030084 10.099371 2.553950 15 C 1.299056 4.887190 6.495508 8.873631 2.558866 16 C 5.525415 4.317841 4.703357 12.940497 2.577667 17 C 5.504848 3.703325 4.731748 12.237659 2.548779 18 C 1.377625 5.989767 7.754682 6.865810 4.444786 19 C 6.855852 5.240329 5.256032 14.237137 3.867889 20 C 6.839909 4.732898 5.278797 13.590694 3.844864 21 C 6.058776 2.198944 1.324499 12.298716 3.606750 22 C 2.315191 6.470891 7.940562 7.774518 4.816376 23 C 7.399907 5.388170 5.502563 14.509867 4.332982 24 C 2.454882 6.711264 8.606199 5.395748 5.557885 25 C 6.398700 1.323689 1.353553 11.755217 4.127486 26 C 3.746159 7.843406 9.620072 4.833160 6.829819 27 C 2.830903 6.581602 8.659662 4.833696 5.643338 28 C 4.880747 8.714221 10.557456 3.511202 7.934430 29 C 4.216562 7.592982 9.686505 3.511404 6.934782 30 C 5.074059 8.606631 10.592700 2.591969 7.985324 31 C 6.468609 9.742860 11.734298 1.163411 9.304309 32 H 3.329295 4.966596 6.102448 10.940509 2.143366 33 H 2.969572 2.734581 4.159821 9.482990 2.160987 34 H 4.073786 3.303558 3.919816 11.139282 2.194416 35 H 2.799444 5.293511 7.178721 9.319649 2.834081 36 H 4.064428 5.510552 6.986976 11.066644 2.768378 37 H 3.256828 6.387288 7.988642 10.134056 3.502403 38 H 3.793470 1.917582 4.052116 9.746422 1.934177 39 H 5.279785 3.545464 4.959684 11.539019 2.710647 40 H 7.586647 6.078351 5.814878 15.074813 4.730523 41 H 7.581825 5.306069 5.861914 14.000955 4.714302 42 H 6.412343 3.228129 2.153226 12.904640 4.016952 43 H 3.359316 7.332663 8.684143 7.746328 5.836294 44 H 7.099941 2.103223 2.150471 11.915293 4.961059 45 H 4.111232 8.212686 9.824596 5.633536 7.107068 46 H 2.449644 5.895461 8.055316 5.652302 4.883990 47 H 5.847287 9.635925 11.396655 3.494429 8.904218 48 H 4.844799 7.772324 9.929600 3.495001 7.274251 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527006 2.530085 0.000000 14 C 1.531157 3.906224 3.070553 0.000000 15 C 1.505916 2.910923 3.876381 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814838 4.491104 17 C 3.574818 3.638274 1.397084 3.634970 4.922863 18 C 3.676253 4.457489 5.915103 4.280831 2.221027 19 C 4.438874 4.407601 2.451923 4.834525 5.829649 20 C 4.749213 4.804649 2.442783 4.687744 6.175915 21 C 4.910041 2.533988 3.634468 6.129086 5.439308 22 C 3.914219 4.586014 6.197350 4.757936 2.438770 23 C 5.074128 5.089102 2.797996 5.178463 6.532460 24 C 4.942931 5.584255 7.054899 5.333707 3.585188 25 C 5.644457 3.479007 4.239416 6.575180 6.147390 26 C 6.174394 6.688660 8.337767 6.626519 4.732203 27 C 5.224115 5.879719 7.088007 5.358426 4.123975 28 C 7.366480 7.826646 9.445934 7.698502 5.979959 29 C 6.587026 7.144944 8.358257 6.633242 5.509670 30 C 7.549173 8.031734 9.460628 7.706568 6.310350 31 C 8.923592 9.356289 10.761237 9.011729 7.720724 32 H 1.094140 2.814855 2.634798 2.149553 2.107356 33 H 2.795893 1.092971 3.466942 4.150200 2.577931 34 H 2.768170 1.089816 2.828857 4.236816 3.133910 35 H 2.167550 4.191154 3.542747 1.090972 2.748347 36 H 2.172171 4.239805 2.696164 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787451 3.751570 39 H 3.767039 3.870681 2.131130 3.654322 4.951822 40 H 5.147833 5.092879 3.427757 5.607734 6.468711 41 H 5.633867 5.711215 3.427796 5.397230 7.034108 42 H 5.103306 2.873507 3.943817 6.408264 5.626384 43 H 4.947948 5.465539 7.199445 5.796874 3.498536 44 H 6.490810 4.462057 5.036969 7.289591 6.982589 45 H 6.362580 6.833762 8.594249 6.948765 4.863918 46 H 4.571320 5.317741 6.258395 4.576971 3.717017 47 H 8.305933 8.710436 10.422294 8.681956 6.876317 48 H 7.049433 7.600142 8.617928 6.949460 6.139876 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648149 6.826298 0.000000 19 C 1.385344 2.783685 8.007245 0.000000 20 C 2.759401 1.391805 8.161025 2.425656 0.000000 21 C 3.782373 4.309049 6.828259 4.544225 4.997720 22 C 6.662792 7.301176 1.373794 8.015702 8.567358 23 C 2.368734 2.386258 8.655554 1.387120 1.386285 24 C 7.925613 7.810044 1.470282 9.276369 9.178200 25 C 4.912538 4.341979 7.251123 5.585463 5.076445 26 C 9.127007 9.158052 2.511220 10.493992 10.524780 27 C 8.142627 7.608382 2.482821 9.441208 8.976430 28 C 10.326769 10.156555 3.780606 11.685643 11.535628 29 C 9.464153 8.777823 3.762843 10.745941 10.135697 30 C 10.483958 9.991978 4.273869 11.806123 11.364935 31 C 11.830722 11.211203 5.702408 13.138355 12.574303 32 H 2.737850 3.859104 4.307597 3.969866 4.826638 33 H 4.140043 4.492534 3.632630 5.471896 5.749119 34 H 2.893290 4.121991 4.799227 4.169378 5.116496 35 H 4.550611 3.846181 4.098476 5.568723 4.994163 36 H 3.347454 3.009944 5.347788 4.129456 3.849080 37 H 4.527765 4.636980 4.296860 5.489775 5.580047 38 H 4.022891 2.899625 4.939123 5.077611 4.220351 39 H 3.352806 1.084095 6.620288 3.867722 2.148173 40 H 2.152979 3.867071 8.657551 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715685 4.803230 7.103192 4.406095 5.371591 43 H 7.581589 8.340992 2.220599 8.923554 9.593709 44 H 5.798805 4.892130 7.953610 6.368401 5.533192 45 H 9.239645 9.540185 2.745861 10.611043 10.882798 46 H 7.393618 6.663077 2.671014 8.644843 8.016409 47 H 11.250692 11.179937 4.655730 12.619323 12.558686 48 H 9.812768 8.870101 4.630147 11.038626 10.193090 21 22 23 24 25 21 C 0.000000 22 C 6.876671 0.000000 23 C 5.078193 8.854901 0.000000 24 C 7.824558 2.538565 9.812291 0.000000 25 C 2.091044 7.662760 5.632874 7.947931 0.000000 26 C 8.829410 3.025452 11.106029 1.403794 9.023773 27 C 8.036737 3.778159 9.784854 1.403225 7.812066 28 C 9.876199 4.409446 12.213779 2.425970 9.857515 29 C 9.171526 4.960037 11.020365 2.426864 8.756567 30 C 10.036609 5.219098 12.180691 2.803779 9.740189 31 C 11.265797 6.624004 13.452516 4.232337 10.820422 32 H 4.950261 4.211220 4.844605 5.688425 6.038153 33 H 3.198082 3.824778 6.131998 4.665053 3.871317 34 H 2.646751 4.615221 5.107985 6.066460 4.137748 35 H 6.410845 4.871558 5.727252 4.901604 6.527966 36 H 6.153636 5.781588 4.315877 6.398572 6.582420 37 H 7.009740 4.634208 5.932769 5.355352 7.593266 38 H 3.677087 5.671052 5.124262 5.635877 3.138825 39 H 4.687620 7.285947 3.372894 7.435115 4.276393 40 H 5.058655 8.515408 2.162745 9.990314 6.336684 41 H 5.779250 9.440002 2.145544 9.850804 5.539174 42 H 1.081145 6.945199 5.176073 8.214179 3.150664 43 H 7.614930 1.080595 9.826309 2.948790 8.471285 44 H 3.136799 8.480353 6.223315 8.509443 1.081494 45 H 8.945926 2.727646 11.342293 2.165852 9.366245 46 H 7.472592 4.044674 8.889702 2.147374 7.147794 47 H 10.705058 5.068025 13.198564 3.408811 10.745064 48 H 9.527836 5.902218 11.180838 3.410001 8.893486 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789009 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810520 6.141347 8.078518 7.520932 8.394569 33 H 5.708488 5.023642 6.822089 6.258230 7.064803 34 H 7.066151 6.560651 8.293998 7.866515 8.653599 35 H 6.255842 4.669031 7.193437 5.858976 7.028343 36 H 7.707165 6.350328 8.764358 7.592873 8.719466 37 H 6.542092 5.514661 7.633458 6.769627 7.737478 38 H 6.934675 5.331741 7.797835 6.407127 7.572391 39 H 8.812593 7.055093 9.703370 8.132213 9.405381 40 H 11.149434 10.262793 12.389804 11.594969 12.599689 41 H 11.223682 9.517484 12.161551 10.599196 11.882312 42 H 9.151826 8.583842 10.278365 9.774319 10.567522 43 H 2.916971 4.325221 4.254001 5.325393 5.300533 44 H 9.582656 8.225944 10.304304 9.050066 10.063662 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384746 3.251649 0.000000 34 H 10.016915 2.606221 1.778850 0.000000 35 H 8.269246 3.059450 4.266817 4.749617 0.000000 36 H 9.998150 2.496746 4.716831 4.526858 1.776020 37 H 9.045017 2.473780 4.854938 4.877593 1.774120 38 H 8.742458 4.034330 2.601250 3.460971 3.493046 39 H 10.555970 4.319696 4.530223 4.581097 3.546428 40 H 13.958597 4.494193 6.149632 4.650787 6.437664 41 H 13.028835 5.806654 6.602043 6.115929 5.556295 42 H 11.842507 4.914957 3.580113 2.546625 6.846561 43 H 6.634821 5.143027 4.667084 5.398046 5.927121 44 H 11.047408 6.969086 4.766397 5.189974 7.122483 45 H 4.580813 6.844859 5.865963 7.050750 6.737436 46 H 4.596482 5.573981 4.588015 6.089650 3.781834 47 H 2.676233 8.956398 7.685003 9.113157 8.222522 48 H 2.676185 8.049028 6.780219 8.413692 6.059122 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990470 4.822310 0.000000 39 H 3.172060 4.712607 2.411792 0.000000 40 H 4.930487 6.132246 6.056360 4.951074 0.000000 41 H 4.521865 6.288922 4.768184 2.498500 4.300607 42 H 6.420143 7.187046 4.508409 5.357729 4.702291 43 H 6.815455 5.592487 6.667506 8.347241 9.355082 44 H 7.266483 8.338999 3.662839 4.660635 7.154882 45 H 8.032654 6.783768 7.431965 9.306737 11.177788 46 H 5.500006 4.867031 4.470234 6.054592 9.518131 47 H 9.758728 8.563423 8.810142 10.753481 13.285559 48 H 7.825691 7.159891 6.524612 8.119388 11.945060 41 42 43 44 45 41 H 0.000000 42 H 6.242885 0.000000 43 H 10.485530 7.610394 0.000000 44 H 5.806694 4.167879 9.291148 0.000000 45 H 11.654269 9.146233 2.249357 10.006813 0.000000 46 H 8.509493 8.080047 4.798973 7.538528 4.298493 47 H 13.207012 11.060194 4.700289 11.197340 2.451452 48 H 10.551784 10.217131 6.348166 9.072404 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478873 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741413 0.0622868 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2532786788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2515 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2355 2249. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000481 -0.000003172 -0.000002111 2 9 0.000000310 -0.000002326 -0.000000708 3 9 -0.000000137 0.000001439 -0.000000228 4 8 -0.000000215 0.000001499 0.000000599 5 7 -0.000000192 -0.000000887 0.000003067 6 7 0.000000095 -0.000000248 -0.000001388 7 7 -0.000000026 0.000000373 0.000003655 8 7 -0.000000040 -0.000001300 0.000005493 9 7 -0.000000306 0.000002389 0.000000006 10 6 -0.000000022 0.000000076 0.000000095 11 6 0.000000092 -0.000000386 -0.000001722 12 6 0.000000139 -0.000001403 0.000001279 13 6 -0.000000043 0.000000433 -0.000000013 14 6 -0.000000026 0.000001092 -0.000002875 15 6 0.000000152 -0.000001043 -0.000001627 16 6 0.000000069 -0.000000752 -0.000000508 17 6 -0.000000229 0.000002005 0.000000353 18 6 0.000000219 -0.000001223 -0.000001417 19 6 0.000000062 -0.000000472 -0.000000534 20 6 -0.000000292 0.000002358 0.000000262 21 6 0.000000028 -0.000001858 0.000003826 22 6 0.000000392 -0.000002796 -0.000001811 23 6 -0.000000144 0.000001088 -0.000000100 24 6 0.000000098 -0.000000446 -0.000001174 25 6 -0.000000195 0.000000248 0.000005005 26 6 0.000000227 -0.000001344 -0.000001267 27 6 -0.000000113 0.000001216 -0.000000754 28 6 0.000000075 -0.000000602 -0.000001003 29 6 -0.000000166 0.000001926 -0.000000395 30 6 -0.000000091 0.000001044 -0.000000583 31 6 -0.000000216 0.000001804 -0.000000260 32 1 0.000000250 -0.000001354 -0.000002113 33 1 0.000000148 -0.000001498 0.000001429 34 1 0.000000268 -0.000002496 0.000000868 35 1 -0.000000167 0.000002071 -0.000002426 36 1 -0.000000076 0.000001581 -0.000002909 37 1 0.000000061 0.000000721 -0.000004101 38 1 -0.000000251 0.000001549 0.000001815 39 1 -0.000000364 0.000002965 0.000000645 40 1 0.000000216 -0.000001440 -0.000000844 41 1 -0.000000451 0.000003586 0.000000517 42 1 0.000000268 -0.000002986 0.000003345 43 1 0.000000500 -0.000003801 -0.000002028 44 1 -0.000000363 0.000001227 0.000006050 45 1 0.000000369 -0.000002639 -0.000001574 46 1 -0.000000205 0.000001888 -0.000000662 47 1 0.000000193 -0.000001334 -0.000001058 48 1 -0.000000380 0.000003230 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006050 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000045 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= 6.68D-11 DEPred=-1.35D-11 R=-4.94D+00 Trust test=-4.94D+00 RLast= 2.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-4.89912269D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23946 0.76054 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 0.00000 2.55387 R8 2.73982 0.00000 -0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 -0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 0.00000 2.65279 R41 2.65171 0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04852 0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 -0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 0.00000 -0.00000 1.86957 A3 2.09797 -0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 0.00000 -0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 0.00000 1.79182 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 0.00000 -0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 -0.00000 -0.00000 1.89190 A23 1.87694 -0.00000 -0.00000 0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 0.00000 -0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 0.00000 0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 0.00000 -0.00000 0.00000 0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 0.00000 -0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12542 0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 -0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 0.00000 -0.00000 0.00000 0.00000 2.10215 A71 2.07100 0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09830 0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14046 -0.00000 0.00001 -0.00000 0.00001 3.14047 D5 -2.80481 0.00000 -0.00000 0.00000 -0.00000 -2.80481 D6 -0.72555 -0.00000 -0.00000 0.00000 -0.00000 -0.72556 D7 1.39688 -0.00000 -0.00000 0.00000 -0.00000 1.39688 D8 3.11396 -0.00000 -0.00000 0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 0.00000 -0.00000 2.12778 D14 -2.06823 0.00000 -0.00000 0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 0.00000 -0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 0.00000 -0.00000 0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 -0.00000 0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 -0.00000 -0.00001 0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00001 0.00000 -0.00000 -0.92453 D31 1.24660 0.00000 -0.00000 0.00000 -0.00000 1.24660 D32 -2.98884 -0.00000 -0.00001 0.00000 -0.00000 -2.98885 D33 -2.99463 -0.00000 -0.00000 0.00000 -0.00000 -2.99463 D34 -0.82350 0.00000 -0.00000 0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00000 0.00000 -0.00000 1.22424 D36 1.17167 -0.00000 -0.00000 0.00000 -0.00000 1.17167 D37 -2.94038 0.00000 -0.00000 0.00000 -0.00000 -2.94038 D38 -0.89264 -0.00000 -0.00000 0.00000 -0.00000 -0.89264 D39 1.15747 0.00000 0.00000 -0.00000 0.00000 1.15747 D40 -0.92716 -0.00000 0.00000 -0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 -0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 0.00000 -3.07503 D43 1.12352 0.00000 0.00000 -0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 0.00000 1.13004 D48 -3.09943 0.00000 -0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 0.00000 -0.00000 -2.01309 D52 -0.98932 0.00000 -0.00000 0.00000 -0.00000 -0.98932 D53 2.15723 0.00000 -0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 -0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 -0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06324 -0.00000 -0.00000 0.00000 -0.00000 -3.06324 D57 -1.07253 0.00000 -0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 -0.00000 0.00000 -0.00000 -1.02574 D63 1.92721 -0.00000 -0.00002 0.00000 -0.00002 1.92719 D64 -1.24572 -0.00000 -0.00002 0.00000 -0.00002 -1.24574 D65 -2.17263 -0.00000 -0.00002 0.00000 -0.00002 -2.17265 D66 0.93762 -0.00000 -0.00002 0.00000 -0.00002 0.93760 D67 -0.11049 -0.00000 -0.00002 0.00000 -0.00002 -0.11051 D68 2.99976 -0.00000 -0.00002 0.00000 -0.00002 2.99975 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D77 -3.13847 -0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13868 0.00000 -0.00001 -0.00000 -0.00001 3.13867 D87 -3.14055 0.00000 0.00001 -0.00000 0.00001 -3.14054 D88 -0.00185 0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12042 -0.00000 -0.00007 -0.00000 -0.00007 -3.12049 D90 0.02150 -0.00000 -0.00007 -0.00000 -0.00008 0.02142 D91 0.02007 -0.00000 -0.00008 -0.00000 -0.00008 0.01999 D92 -3.12120 -0.00000 -0.00008 -0.00000 -0.00008 -3.12128 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00001 0.00000 -0.00000 -3.14101 D102 0.00200 -0.00000 -0.00001 0.00000 -0.00001 0.00199 D103 0.00027 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13991 -0.00000 -0.00001 -0.00000 -0.00001 -3.13992 D105 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13987 -0.00000 0.00001 0.00000 0.00001 3.13988 D112 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 -0.00000 0.00000 -0.00032 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 0.000057 0.000004 NO Predicted change in Energy=-5.251820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713802 2.562429 2 9 0 -3.569248 -1.143948 1.731357 3 9 0 -7.010176 -1.112388 -1.438988 4 8 0 -0.873665 0.291253 -1.258023 5 7 0 -2.131454 2.040657 0.731677 6 7 0 1.550468 -1.017451 0.229477 7 7 0 -1.824181 2.743497 -0.380983 8 7 0 -3.485715 3.761332 0.752619 9 7 0 8.661919 0.927591 -1.671002 10 6 0 -1.561455 -0.209446 -0.138603 11 6 0 -0.886589 -1.561879 0.255941 12 6 0 -1.438693 0.801550 1.026227 13 6 0 -3.038261 -0.457418 -0.476341 14 6 0 -0.805197 -2.513056 -0.941172 15 6 0 0.478580 -1.382904 0.865910 16 6 0 -3.968997 -0.908056 0.461436 17 6 0 -3.519366 -0.241678 -1.770110 18 6 0 2.652342 -0.968164 1.054882 19 6 0 -5.304113 -1.135600 0.170118 20 6 0 -4.850933 -0.455920 -2.113842 21 6 0 -3.122943 2.659241 1.391437 22 6 0 2.404349 -1.315428 2.360722 23 6 0 -5.722301 -0.899860 -1.131284 24 6 0 3.949161 -0.565487 0.491108 25 6 0 -2.666623 3.762961 -0.324966 26 6 0 5.113461 -0.519728 1.274019 27 6 0 4.034971 -0.215373 -0.865026 28 6 0 6.325593 -0.137010 0.724149 29 6 0 5.242152 0.168961 -1.426816 30 6 0 6.397463 0.210554 -0.633506 31 6 0 7.645505 0.605739 -1.205344 32 1 0 -1.526748 -2.011920 1.020665 33 1 0 -0.380787 1.026748 1.183408 34 1 0 -1.859956 0.400838 1.948000 35 1 0 -0.152253 -2.099680 -1.711239 36 1 0 -1.796764 -2.677406 -1.370561 37 1 0 -0.403626 -3.479068 -0.624225 38 1 0 -1.072798 1.246444 -1.314461 39 1 0 -2.815690 0.097121 -2.521987 40 1 0 -5.988985 -1.484000 0.933934 41 1 0 -5.210753 -0.284943 -3.122152 42 1 0 -3.536273 2.282172 2.316560 43 1 0 3.087458 -1.360535 3.196792 44 1 0 -2.681013 4.529528 -1.087722 45 1 0 5.079886 -0.786021 2.325159 46 1 0 3.137054 -0.249077 -1.471438 47 1 0 7.218679 -0.105806 1.339012 48 1 0 5.296471 0.437681 -2.476470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610610 4.273448 6.297596 0.000000 5 N 5.075417 3.634325 6.201242 2.932806 0.000000 6 N 2.562361 5.336959 8.722236 3.130780 4.812564 7 N 5.930098 4.755993 6.548417 2.772396 1.351449 8 N 7.155957 5.002668 6.401415 4.786119 2.189792 9 N 9.352613 12.863467 15.806009 9.565712 11.113446 10 C 3.861228 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392979 3.841130 12 C 3.672123 2.970090 6.386068 2.407791 1.449849 13 C 5.017569 2.372172 4.139056 2.420126 2.919244 14 C 3.916348 4.081280 6.380553 2.822983 5.029282 15 C 1.749924 4.146204 7.840102 3.023650 4.307095 16 C 5.229516 1.352089 3.591953 3.738444 3.484896 17 C 6.259358 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260727 9.980202 4.400953 5.660580 19 C 6.536792 2.333944 2.345295 4.868713 4.524347 20 C 7.405311 4.111162 2.355570 4.136345 4.661055 21 C 5.958787 3.844344 6.111225 4.205504 1.342007 22 C 1.711966 6.009107 10.154423 5.140245 5.872870 23 C 7.497865 3.590255 1.341071 4.994405 5.001145 24 C 3.979085 7.641944 11.141428 5.201261 6.619949 25 C 7.072236 5.396383 6.623935 4.017219 2.090271 26 C 4.702262 8.717123 12.437613 6.550924 7.703148 27 C 4.977246 8.088733 11.096366 4.950336 6.757509 28 C 6.077374 9.996813 13.545230 7.479421 8.732923 29 C 6.294723 9.451907 12.319153 6.119368 7.907743 30 C 6.767011 10.332598 13.496806 7.298345 8.829237 31 C 8.191564 11.724175 14.757897 8.525135 10.069754 32 H 2.767124 2.330293 6.076762 3.305078 4.107622 33 H 3.270278 3.895953 7.443229 2.597011 2.072897 34 H 3.416090 2.314082 6.347149 3.356093 2.059650 35 H 4.385221 4.943758 6.933973 2.538188 5.198794 36 H 4.784487 3.887812 5.443678 3.110902 5.176054 37 H 3.821724 4.585053 7.064809 3.852007 5.940642 38 H 5.207871 4.606869 6.389996 0.977358 2.436843 39 H 6.469667 4.494333 4.497723 2.325242 3.851213 40 H 6.938362 2.570340 2.609920 5.841463 5.229212 41 H 8.360997 5.195092 2.599159 4.755766 5.453669 42 H 5.866386 3.475896 6.139639 4.881689 2.131596 43 H 2.446067 6.819541 11.113696 6.185812 6.699398 44 H 8.005367 6.397226 7.120130 4.610692 3.131567 45 H 4.432918 8.676879 12.666685 7.031677 7.907762 46 H 4.909958 7.485531 10.183940 4.052576 6.152542 47 H 6.775320 10.844862 14.532405 8.508130 9.612551 48 H 7.118627 9.940238 12.447194 6.290996 8.248382 6 7 8 9 10 6 N 0.000000 7 N 5.089759 0.000000 8 N 6.962297 2.254271 0.000000 9 N 7.613656 10.720073 12.707047 0.000000 10 C 3.236111 2.974499 4.501570 10.399927 0.000000 11 C 2.497268 4.452080 5.944639 10.054083 1.562109 12 C 3.588685 2.428991 3.609082 10.455300 1.547260 13 C 4.676350 3.424754 4.416833 11.842284 1.535094 14 C 3.025956 5.383632 7.030082 10.099357 2.553951 15 C 1.299056 4.887191 6.495510 8.873632 2.558866 16 C 5.525420 4.317840 4.703354 12.940516 2.577666 17 C 5.504851 3.703323 4.731743 12.237677 2.548779 18 C 1.377625 5.989774 7.754692 6.865810 4.444788 19 C 6.855856 5.240327 5.256027 14.237154 3.867889 20 C 6.839911 4.732895 5.278791 13.590709 3.844864 21 C 6.058794 2.198944 1.324499 12.298786 3.606749 22 C 2.315191 6.470880 7.940551 7.774517 4.816370 23 C 7.399910 5.388167 5.502556 14.509882 4.332982 24 C 2.454883 6.711288 8.606226 5.395748 5.557894 25 C 6.398718 1.323689 1.353553 11.755297 4.127486 26 C 3.746160 7.843376 9.620040 4.833160 6.829808 27 C 2.830905 6.581707 8.659774 4.833696 5.643377 28 C 4.880748 8.714210 10.557446 3.511202 7.934426 29 C 4.216563 7.593093 9.686626 3.511404 6.934821 30 C 5.074061 8.606683 10.592761 2.591969 7.985343 31 C 6.468611 9.742922 11.734370 1.163411 9.304330 32 H 3.329295 4.966596 6.102446 10.940509 2.143366 33 H 2.969593 2.734580 4.159820 9.483039 2.160987 34 H 4.073801 3.303558 3.919816 11.139322 2.194416 35 H 2.799438 5.293514 7.178721 9.319636 2.834082 36 H 4.064423 5.510554 6.986974 11.066631 2.768378 37 H 3.256816 6.387289 7.988641 10.134027 3.502403 38 H 3.793479 1.917583 4.052117 9.746462 1.934177 39 H 5.279787 3.545461 4.959680 11.539037 2.710647 40 H 7.586651 6.078349 5.814873 15.074829 4.730523 41 H 7.581827 5.306066 5.861907 14.000969 4.714302 42 H 6.412360 3.228129 2.153226 12.904706 4.016951 43 H 3.359316 7.332649 8.684130 7.746326 5.836288 44 H 7.099959 2.103223 2.150471 11.915380 4.961059 45 H 4.111233 8.212602 9.824501 5.633536 7.107036 46 H 2.449646 5.895629 8.055488 5.652301 4.884056 47 H 5.847288 9.635882 11.396608 3.494429 8.904203 48 H 4.844801 7.772486 9.929777 3.495001 7.274307 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814835 4.491105 17 C 3.574819 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457497 5.915105 4.280829 2.221027 19 C 4.438874 4.407601 2.451923 4.834521 5.829651 20 C 4.749214 4.804648 2.442783 4.687744 6.175915 21 C 4.910040 2.533988 3.634465 6.129084 5.439310 22 C 3.914219 4.586005 6.197347 4.757941 2.438770 23 C 5.074128 5.089101 2.797995 5.178461 6.532461 24 C 4.942932 5.584273 7.054906 5.333702 3.585188 25 C 5.644457 3.479006 4.239414 6.575181 6.147391 26 C 6.174395 6.688639 8.337758 6.626533 4.732203 27 C 5.224117 5.879793 7.088037 5.358393 4.123977 28 C 7.366481 7.826640 9.445931 7.698511 5.979959 29 C 6.587028 7.145017 8.358288 6.633212 5.509672 30 C 7.549175 8.031770 9.460643 7.706557 6.310351 31 C 8.923594 9.356329 10.761254 9.011716 7.720725 32 H 1.094140 2.814853 2.634801 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150202 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133912 35 H 2.167550 4.191155 3.542744 1.090972 2.748348 36 H 2.172171 4.239805 2.696162 1.092973 3.443070 37 H 2.164153 4.703090 4.011676 1.093112 2.718951 38 H 3.222966 2.410525 2.732880 3.787452 3.751568 39 H 3.767040 3.870680 2.131130 3.654323 4.951821 40 H 5.147833 5.092879 3.427757 5.607730 6.468713 41 H 5.633869 5.711213 3.427796 5.397230 7.034108 42 H 5.103304 2.873507 3.943814 6.408261 5.626386 43 H 4.947948 5.465529 7.199441 5.796880 3.498536 44 H 6.490811 4.462057 5.036968 7.289592 6.982590 45 H 6.362581 6.833702 8.594224 6.948796 4.863917 46 H 4.571322 5.317858 6.258445 4.576913 3.717021 47 H 8.305935 8.710408 10.422281 8.681974 6.876317 48 H 7.049435 7.600245 8.617974 6.949413 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648152 6.826298 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161025 2.425656 0.000000 21 C 3.782370 4.309045 6.828269 4.544221 4.997715 22 C 6.662791 7.301172 1.373794 8.015702 8.567356 23 C 2.368734 2.386258 8.655555 1.387120 1.386285 24 C 7.925620 7.810048 1.470282 9.276375 9.178203 25 C 4.912535 4.341975 7.251132 5.585459 5.076439 26 C 9.127000 9.158042 2.511219 10.493986 10.524771 27 C 8.142654 7.608408 2.482821 9.441230 8.976452 28 C 10.326768 10.156550 3.780605 11.685641 11.535624 29 C 9.464181 8.777851 3.762843 10.745966 10.135721 30 C 10.483973 9.991991 4.273869 11.806135 11.364946 31 C 11.830739 11.211218 5.702409 13.138370 12.574317 32 H 2.737852 3.859107 4.307596 3.969869 4.826642 33 H 4.140044 4.492533 3.632639 5.471896 5.749118 34 H 2.893291 4.121992 4.799235 4.169379 5.116496 35 H 4.550607 3.846179 4.098476 5.568718 4.994160 36 H 3.347448 3.009945 5.347787 4.129450 3.849080 37 H 4.527763 4.636980 4.296857 5.489773 5.580047 38 H 4.022890 2.899624 4.939124 5.077611 4.220350 39 H 3.352806 1.084095 6.620287 3.867722 2.148173 40 H 2.152979 3.867071 8.657554 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715682 4.803226 7.103202 4.406090 5.371585 43 H 7.581587 8.340988 2.220599 8.923554 9.593706 44 H 5.798802 4.892126 7.953618 6.368397 5.533187 45 H 9.239623 9.540161 2.745860 10.611025 10.882778 46 H 7.393661 6.663122 2.671015 8.644879 8.016446 47 H 11.250682 11.179924 4.655730 12.619315 12.558674 48 H 9.812808 8.870144 4.630147 11.038660 10.193126 21 22 23 24 25 21 C 0.000000 22 C 6.876661 0.000000 23 C 5.078187 8.854900 0.000000 24 C 7.824584 2.538564 9.812295 0.000000 25 C 2.091044 7.662748 5.632869 7.947957 0.000000 26 C 8.829382 3.025450 11.106022 1.403794 9.023740 27 C 8.036838 3.778160 9.784875 1.403225 7.812180 28 C 9.876191 4.409444 12.213777 2.425971 9.857503 29 C 9.171633 4.960037 11.020388 2.426864 8.756690 30 C 10.036663 5.219097 12.180702 2.803779 9.740249 31 C 11.265860 6.624003 13.452530 4.232337 10.820494 32 H 4.950258 4.211220 4.844609 5.688424 6.038152 33 H 3.198082 3.824767 6.131997 4.665077 3.871317 34 H 2.646750 4.615214 5.107986 6.066478 4.137748 35 H 6.410845 4.871563 5.727247 4.901599 6.527968 36 H 6.153632 5.781592 4.315874 6.398567 6.582419 37 H 7.009738 4.634217 5.932768 5.355341 7.593267 38 H 3.677088 5.671041 5.124261 5.635889 3.138827 39 H 4.687617 7.285941 3.372894 7.435119 4.276389 40 H 5.058651 8.515410 2.162745 9.990320 6.336680 41 H 5.779244 9.440000 2.145544 9.850806 5.539167 42 H 1.081145 6.945191 5.176067 8.214205 3.150664 43 H 7.614919 1.080595 9.826308 2.948790 8.471271 44 H 3.136799 8.480341 6.223309 8.509470 1.081494 45 H 8.945841 2.727642 11.342275 2.165853 9.366151 46 H 7.472746 4.044676 8.889736 2.147374 7.147973 47 H 10.705017 5.068022 13.198555 3.408811 10.745016 48 H 9.527989 5.902218 11.180871 3.410001 8.893667 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520931 8.394569 33 H 5.708464 5.023730 6.822081 6.258315 7.064844 34 H 7.066133 6.560716 8.293992 7.866580 8.653632 35 H 6.255858 4.668997 7.193447 5.858944 7.028333 36 H 7.707178 6.350300 8.764366 7.592846 8.719456 37 H 6.542115 5.514602 7.633470 6.769570 7.737455 38 H 6.934652 5.331811 7.797825 6.407198 7.572422 39 H 8.812582 7.055121 9.703364 8.132243 9.405393 40 H 11.149430 10.262815 12.389804 11.594993 12.599701 41 H 11.223674 9.517504 12.161547 10.599218 11.882322 42 H 9.151800 8.583936 10.278358 9.774419 10.567573 43 H 2.916968 4.325221 4.253998 5.325393 5.300531 44 H 9.582621 8.226063 10.304291 9.050197 10.063726 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384792 3.251648 0.000000 34 H 10.016953 2.606219 1.778850 0.000000 35 H 8.269235 3.059450 4.266821 4.749617 0.000000 36 H 9.998139 2.496746 4.716832 4.526856 1.776020 37 H 9.044991 2.473781 4.854940 4.877592 1.774120 38 H 8.742495 4.034330 2.601248 3.460971 3.493048 39 H 10.555986 4.319700 4.530221 4.581097 3.546427 40 H 13.958611 4.494195 6.149632 4.650788 6.437658 41 H 13.028847 5.806658 6.602042 6.115929 5.556292 42 H 11.842567 4.914953 3.580114 2.546625 6.846560 43 H 6.634819 5.143027 4.667072 5.398038 5.927126 44 H 11.047485 6.969086 4.766396 5.189974 7.122485 45 H 4.580813 6.844862 5.865891 7.050694 6.737468 46 H 4.596482 5.573979 4.588152 6.089750 3.781769 47 H 2.676233 8.956400 7.684971 9.113131 8.222542 48 H 2.676185 8.049025 6.780337 8.413782 6.059073 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990472 4.822311 0.000000 39 H 3.172064 4.712609 2.411790 0.000000 40 H 4.930480 6.132242 6.056360 4.951074 0.000000 41 H 4.521866 6.288923 4.768183 2.498500 4.300607 42 H 6.420137 7.187043 4.508409 5.357725 4.702287 43 H 6.815459 5.592496 6.667494 8.347236 9.355083 44 H 7.266484 8.339001 3.662841 4.660631 7.154878 45 H 8.032683 6.783824 7.431909 9.306711 11.177772 46 H 5.499956 4.866932 4.470356 6.054640 9.518164 47 H 9.758746 8.563453 8.810113 10.753467 13.285552 48 H 7.825649 7.159808 6.524719 8.119434 11.945092 41 42 43 44 45 41 H 0.000000 42 H 6.242880 0.000000 43 H 10.485526 7.610384 0.000000 44 H 5.806687 4.167879 9.291133 0.000000 45 H 11.654250 9.146151 2.249351 10.006716 0.000000 46 H 8.509526 8.080189 4.798975 7.538714 4.298494 47 H 13.207000 11.060155 4.700285 11.197288 2.451451 48 H 10.551818 10.217272 6.348167 9.072601 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741421 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2525601854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3642 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3144 592. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000471 -0.000003140 -0.000002085 2 9 0.000000306 -0.000002309 -0.000000774 3 9 -0.000000143 0.000001436 -0.000000227 4 8 -0.000000196 0.000001497 0.000000598 5 7 0.000000067 -0.000001062 0.000002911 6 7 0.000000104 -0.000000214 -0.000001381 7 7 -0.000000168 0.000000375 0.000003731 8 7 0.000000020 -0.000001107 0.000005161 9 7 -0.000000269 0.000002425 -0.000000012 10 6 0.000000002 0.000000079 0.000000052 11 6 0.000000113 -0.000000390 -0.000001676 12 6 0.000000103 -0.000001350 0.000001301 13 6 -0.000000031 0.000000426 0.000000038 14 6 -0.000000037 0.000001087 -0.000002842 15 6 0.000000150 -0.000001075 -0.000001641 16 6 0.000000090 -0.000000780 -0.000000401 17 6 -0.000000273 0.000001999 0.000000288 18 6 0.000000210 -0.000001221 -0.000001402 19 6 0.000000066 -0.000000462 -0.000000530 20 6 -0.000000292 0.000002353 0.000000267 21 6 0.000000027 -0.000001815 0.000003840 22 6 0.000000390 -0.000002813 -0.000001860 23 6 -0.000000129 0.000001106 -0.000000146 24 6 0.000000078 -0.000000456 -0.000001164 25 6 -0.000000305 0.000000281 0.000005206 26 6 0.000000253 -0.000001365 -0.000001265 27 6 -0.000000110 0.000001226 -0.000000741 28 6 0.000000126 -0.000000630 -0.000001054 29 6 -0.000000169 0.000001981 -0.000000405 30 6 -0.000000069 0.000001038 -0.000000540 31 6 -0.000000296 0.000001763 -0.000000213 32 1 0.000000227 -0.000001344 -0.000002134 33 1 0.000000143 -0.000001498 0.000001430 34 1 0.000000253 -0.000002512 0.000000897 35 1 -0.000000149 0.000002080 -0.000002450 36 1 -0.000000092 0.000001577 -0.000002918 37 1 0.000000064 0.000000721 -0.000004099 38 1 -0.000000256 0.000001539 0.000001813 39 1 -0.000000368 0.000002952 0.000000640 40 1 0.000000205 -0.000001435 -0.000000839 41 1 -0.000000438 0.000003579 0.000000531 42 1 0.000000228 -0.000003043 0.000003456 43 1 0.000000504 -0.000003814 -0.000002033 44 1 -0.000000352 0.000001162 0.000006094 45 1 0.000000363 -0.000002670 -0.000001592 46 1 -0.000000219 0.000001925 -0.000000652 47 1 0.000000183 -0.000001359 -0.000001072 48 1 -0.000000388 0.000003256 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006094 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000019 Search for a local minimum. Step number 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= -4.27D-11 DEPred=-5.25D-11 R= 8.14D-01 Trust test= 8.14D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-6.31791235D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73617 0.26383 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 0.00000 -0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 -0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 -0.00000 0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 -0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 -0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 0.00000 2.61718 R44 2.05010 0.00000 -0.00000 0.00000 -0.00000 2.05010 R45 2.61889 0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 -0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 -0.00000 0.00000 -0.00000 1.92018 A19 1.89867 0.00000 -0.00000 0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 0.00000 1.87693 A24 1.89620 0.00000 -0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 -0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 0.00000 0.00000 1.90526 A27 2.14809 -0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 -0.00000 0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 -0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 0.00000 -0.00000 0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 -0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 0.00000 -0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 0.00000 -0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 0.00000 -0.00000 0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 0.00000 -0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 0.00000 -0.00000 0.00000 -0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 -0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 0.00000 0.00000 -0.00000 -0.00000 1.39688 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 -0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 0.00000 0.00000 -0.00000 -0.00000 -0.01046 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 -0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 0.00000 -3.13711 D24 0.00594 0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 0.00000 -0.00000 3.13822 D30 -0.92453 0.00000 0.00000 -0.00000 -0.00000 -0.92453 D31 1.24660 -0.00000 0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 0.00000 0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99463 0.00000 0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00000 -0.00000 -0.82350 D35 1.22424 0.00000 0.00000 -0.00000 -0.00000 1.22424 D36 1.17167 0.00000 0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 0.00000 0.00000 -0.00000 -0.00000 -2.94038 D38 -0.89264 0.00000 0.00000 -0.00000 -0.00000 -0.89264 D39 1.15747 -0.00000 -0.00000 0.00000 0.00000 1.15747 D40 -0.92716 -0.00000 -0.00000 0.00000 -0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 0.00000 -0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 0.00000 -0.98932 D53 2.15723 -0.00000 0.00000 -0.00000 0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 0.00000 0.00001 -0.00000 0.00000 1.92720 D64 -1.24574 0.00000 0.00000 -0.00000 0.00000 -1.24574 D65 -2.17265 0.00000 0.00001 -0.00000 0.00000 -2.17265 D66 0.93760 0.00000 0.00000 -0.00000 0.00000 0.93760 D67 -0.11051 0.00000 0.00001 -0.00000 0.00000 -0.11051 D68 2.99975 -0.00000 0.00000 -0.00000 0.00000 2.99975 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13868 D87 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12049 0.00000 0.00002 0.00000 0.00002 -3.12047 D90 0.02142 0.00000 0.00002 0.00000 0.00002 0.02144 D91 0.01999 0.00000 0.00002 0.00000 0.00002 0.02001 D92 -3.12128 0.00000 0.00002 0.00000 0.00002 -3.12126 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 0.00000 -3.14101 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00200 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13991 D105 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00063 0.00000 -0.00000 0.00000 -0.00000 0.00063 D107 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.825196D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713799 2.562433 2 9 0 -3.569248 -1.143944 1.731359 3 9 0 -7.010175 -1.112392 -1.438987 4 8 0 -0.873665 0.291251 -1.258024 5 7 0 -2.131454 2.040659 0.731672 6 7 0 1.550468 -1.017449 0.229480 7 7 0 -1.824181 2.743497 -0.380989 8 7 0 -3.485717 3.761333 0.752609 9 7 0 8.661917 0.927595 -1.671003 10 6 0 -1.561454 -0.209445 -0.138603 11 6 0 -0.886589 -1.561878 0.255944 12 6 0 -1.438693 0.801553 1.026225 13 6 0 -3.038260 -0.457419 -0.476341 14 6 0 -0.805197 -2.513058 -0.941166 15 6 0 0.478580 -1.382902 0.865914 16 6 0 -3.968997 -0.908055 0.461437 17 6 0 -3.519365 -0.241682 -1.770111 18 6 0 2.652343 -0.968164 1.054884 19 6 0 -5.304113 -1.135600 0.170119 20 6 0 -4.850932 -0.455925 -2.113842 21 6 0 -3.122945 2.659244 1.391430 22 6 0 2.404350 -1.315426 2.360724 23 6 0 -5.722301 -0.899863 -1.131284 24 6 0 3.949161 -0.565487 0.491110 25 6 0 -2.666624 3.762960 -0.324975 26 6 0 5.113467 -0.519753 1.274014 27 6 0 4.034965 -0.215349 -0.865018 28 6 0 6.325599 -0.137035 0.724143 29 6 0 5.242145 0.168986 -1.426809 30 6 0 6.397462 0.210555 -0.633505 31 6 0 7.645503 0.605742 -1.205344 32 1 0 -1.526748 -2.011916 1.020670 33 1 0 -0.380787 1.026752 1.183405 34 1 0 -1.859956 0.400842 1.947999 35 1 0 -0.152253 -2.099684 -1.711234 36 1 0 -1.796764 -2.677409 -1.370554 37 1 0 -0.403626 -3.479070 -0.624216 38 1 0 -1.072798 1.246442 -1.314464 39 1 0 -2.815689 0.097115 -2.521988 40 1 0 -5.988985 -1.483998 0.933936 41 1 0 -5.210752 -0.284951 -3.122153 42 1 0 -3.536275 2.282177 2.316553 43 1 0 3.087458 -1.360531 3.196795 44 1 0 -2.681014 4.529525 -1.087733 45 1 0 5.079897 -0.786068 2.325148 46 1 0 3.137044 -0.249034 -1.471425 47 1 0 7.218689 -0.105850 1.339000 48 1 0 5.296460 0.437726 -2.476458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610612 4.273448 6.297596 0.000000 5 N 5.075420 3.634325 6.201242 2.932806 0.000000 6 N 2.562361 5.336959 8.722236 3.130780 4.812564 7 N 5.930100 4.755993 6.548418 2.772396 1.351449 8 N 7.155959 5.002666 6.401414 4.786119 2.189792 9 N 9.352613 12.863465 15.806007 9.565710 11.113443 10 C 3.861230 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672125 2.970090 6.386068 2.407791 1.449849 13 C 5.017569 2.372172 4.139056 2.420126 2.919244 14 C 3.916347 4.081279 6.380552 2.822983 5.029282 15 C 1.749924 4.146204 7.840102 3.023651 4.307095 16 C 5.229517 1.352089 3.591953 3.738444 3.484896 17 C 6.259359 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260727 9.980202 4.400954 5.660582 19 C 6.536793 2.333944 2.345295 4.868713 4.524347 20 C 7.405311 4.111162 2.355570 4.136345 4.661056 21 C 5.958790 3.844343 6.111224 4.205503 1.342007 22 C 1.711966 6.009108 10.154423 5.140246 5.872872 23 C 7.497865 3.590255 1.341071 4.994405 5.001145 24 C 3.979086 7.641944 11.141428 5.201261 6.619951 25 C 7.072239 5.396382 6.623935 4.017219 2.090271 26 C 4.702263 8.717128 12.437616 6.550930 7.703163 27 C 4.977246 8.088728 11.096362 4.950328 6.757493 28 C 6.077375 9.996817 13.545232 7.479426 8.732935 29 C 6.294723 9.451902 12.319149 6.119360 7.907728 30 C 6.767011 10.332597 13.496804 7.298344 8.829236 31 C 8.191564 11.724174 14.757895 8.525134 10.069752 32 H 2.767124 2.330292 6.076761 3.305078 4.107621 33 H 3.270280 3.895953 7.443229 2.597011 2.072897 34 H 3.416092 2.314082 6.347149 3.356093 2.059650 35 H 4.385221 4.943758 6.933971 2.538189 5.198794 36 H 4.784487 3.887812 5.443677 3.110903 5.176054 37 H 3.821722 4.585053 7.064808 3.852008 5.940642 38 H 5.207873 4.606869 6.389996 0.977358 2.436843 39 H 6.469668 4.494334 4.497723 2.325242 3.851213 40 H 6.938362 2.570340 2.609920 5.841463 5.229212 41 H 8.360997 5.195092 2.599159 4.755766 5.453669 42 H 5.866389 3.475894 6.139638 4.881688 2.131596 43 H 2.446067 6.819542 11.113696 6.185813 6.699400 44 H 8.005370 6.397225 7.120130 4.610692 3.131567 45 H 4.432919 8.676887 12.666690 7.031688 7.907789 46 H 4.909957 7.485522 10.183933 4.052559 6.152512 47 H 6.775320 10.844868 14.532409 8.508138 9.612571 48 H 7.118626 9.940230 12.447187 6.290984 8.248357 6 7 8 9 10 6 N 0.000000 7 N 5.089759 0.000000 8 N 6.962298 2.254271 0.000000 9 N 7.613655 10.720070 12.707045 0.000000 10 C 3.236111 2.974499 4.501570 10.399925 0.000000 11 C 2.497268 4.452080 5.944638 10.054082 1.562109 12 C 3.588685 2.428991 3.609082 10.455298 1.547260 13 C 4.676349 3.424754 4.416832 11.842282 1.535094 14 C 3.025957 5.383632 7.030082 10.099357 2.553951 15 C 1.299056 4.887192 6.495510 8.873632 2.558866 16 C 5.525420 4.317840 4.703353 12.940514 2.577666 17 C 5.504851 3.703323 4.731742 12.237675 2.548779 18 C 1.377625 5.989776 7.754695 6.865810 4.444789 19 C 6.855856 5.240328 5.256026 14.237152 3.867889 20 C 6.839911 4.732896 5.278790 13.590707 3.844864 21 C 6.058794 2.198944 1.324499 12.298783 3.606748 22 C 2.315191 6.470882 7.940554 7.774517 4.816371 23 C 7.399910 5.388168 5.502555 14.509880 4.332982 24 C 2.454883 6.711290 8.606228 5.395748 5.557894 25 C 6.398718 1.323689 1.353553 11.755294 4.127486 26 C 3.746160 7.843392 9.620058 4.833160 6.829813 27 C 2.830904 6.581690 8.659756 4.833696 5.643370 28 C 4.880748 8.714223 10.557462 3.511202 7.934430 29 C 4.216563 7.593077 9.686609 3.511404 6.934815 30 C 5.074061 8.606682 10.592760 2.591969 7.985342 31 C 6.468611 9.742919 11.734368 1.163411 9.304329 32 H 3.329295 4.966595 6.102445 10.940508 2.143366 33 H 2.969592 2.734580 4.159821 9.483037 2.160987 34 H 4.073801 3.303558 3.919816 11.139320 2.194416 35 H 2.799439 5.293514 7.178721 9.319637 2.834081 36 H 4.064423 5.510555 6.986973 11.066632 2.768378 37 H 3.256816 6.387290 7.988640 10.134028 3.502403 38 H 3.793480 1.917583 4.052117 9.746459 1.934177 39 H 5.279787 3.545462 4.959679 11.539035 2.710647 40 H 7.586651 6.078349 5.814872 15.074827 4.730523 41 H 7.581826 5.306066 5.861907 14.000966 4.714302 42 H 6.412360 3.228129 2.153226 12.904704 4.016950 43 H 3.359316 7.332652 8.684133 7.746326 5.836289 44 H 7.099959 2.103223 2.150471 11.915377 4.961059 45 H 4.111233 8.212631 9.824535 5.633536 7.107047 46 H 2.449645 5.895596 8.055454 5.652301 4.884042 47 H 5.847288 9.635903 11.396634 3.494429 8.904210 48 H 4.844800 7.772457 9.929747 3.495001 7.274296 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070551 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814834 4.491105 17 C 3.574819 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457498 5.915105 4.280829 2.221027 19 C 4.438874 4.407601 2.451923 4.834521 5.829651 20 C 4.749214 4.804648 2.442783 4.687743 6.175915 21 C 4.910040 2.533988 3.634464 6.129084 5.439310 22 C 3.914219 4.586008 6.197348 4.757940 2.438770 23 C 5.074128 5.089101 2.797995 5.178460 6.532461 24 C 4.942932 5.584274 7.054906 5.333701 3.585188 25 C 5.644457 3.479006 4.239413 6.575181 6.147391 26 C 6.174395 6.688651 8.337763 6.626528 4.732203 27 C 5.224116 5.879781 7.088031 5.358399 4.123976 28 C 7.366481 7.826649 9.445934 7.698506 5.979959 29 C 6.587027 7.145006 8.358283 6.633217 5.509672 30 C 7.549175 8.031769 9.460642 7.706557 6.310351 31 C 8.923594 9.356327 10.761253 9.011717 7.720725 32 H 1.094141 2.814853 2.634800 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150203 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133912 35 H 2.167550 4.191155 3.542744 1.090972 2.748348 36 H 2.172171 4.239805 2.696162 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787453 3.751569 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147833 5.092879 3.427757 5.607729 6.468713 41 H 5.633868 5.711214 3.427796 5.397229 7.034108 42 H 5.103303 2.873507 3.943813 6.408260 5.626386 43 H 4.947948 5.465531 7.199442 5.796879 3.498536 44 H 6.490811 4.462057 5.036967 7.289592 6.982590 45 H 6.362581 6.833722 8.594232 6.948787 4.863917 46 H 4.571322 5.317834 6.258435 4.576925 3.717020 47 H 8.305934 8.710423 10.422287 8.681967 6.876317 48 H 7.049434 7.600227 8.617965 6.949422 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648152 6.826299 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782369 4.309044 6.828271 4.544220 4.997715 22 C 6.662792 7.301173 1.373794 8.015702 8.567356 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925620 7.810048 1.470282 9.276375 9.178203 25 C 4.912535 4.341975 7.251134 5.585459 5.076439 26 C 9.127004 9.158046 2.511219 10.493990 10.524775 27 C 8.142649 7.608403 2.482821 9.441226 8.976447 28 C 10.326771 10.156553 3.780606 11.685644 11.535627 29 C 9.464176 8.777846 3.762843 10.745961 10.135716 30 C 10.483972 9.991990 4.273869 11.806134 11.364944 31 C 11.830738 11.211217 5.702408 13.138368 12.574315 32 H 2.737852 3.859107 4.307596 3.969868 4.826642 33 H 4.140044 4.492533 3.632641 5.471896 5.749118 34 H 2.893291 4.121992 4.799236 4.169379 5.116496 35 H 4.550606 3.846178 4.098476 5.568717 4.994159 36 H 3.347447 3.009944 5.347787 4.129449 3.849079 37 H 4.527762 4.636980 4.296856 5.489772 5.580046 38 H 4.022890 2.899624 4.939126 5.077611 4.220350 39 H 3.352806 1.084095 6.620287 3.867722 2.148173 40 H 2.152978 3.867071 8.657555 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715680 4.803225 7.103204 4.406089 5.371585 43 H 7.581588 8.340989 2.220599 8.923554 9.593707 44 H 5.798802 4.892126 7.953621 6.368397 5.533187 45 H 9.239631 9.540168 2.745860 10.611031 10.882784 46 H 7.393652 6.663112 2.671015 8.644871 8.016437 47 H 11.250687 11.179930 4.655730 12.619319 12.558679 48 H 9.812800 8.870135 4.630147 11.038653 10.193118 21 22 23 24 25 21 C 0.000000 22 C 6.876665 0.000000 23 C 5.078187 8.854900 0.000000 24 C 7.824586 2.538565 9.812295 0.000000 25 C 2.091044 7.662751 5.632869 7.947959 0.000000 26 C 8.829399 3.025451 11.106025 1.403794 9.023758 27 C 8.036823 3.778160 9.784871 1.403225 7.812162 28 C 9.876205 4.409445 12.213779 2.425971 9.857519 29 C 9.171618 4.960037 11.020383 2.426864 8.756672 30 C 10.036662 5.219097 12.180700 2.803779 9.740248 31 C 11.265859 6.624003 13.452528 4.232337 10.820492 32 H 4.950257 4.211220 4.844608 5.688424 6.038151 33 H 3.198082 3.824770 6.131997 4.665078 3.871317 34 H 2.646750 4.615216 5.107986 6.066478 4.137748 35 H 6.410844 4.871562 5.727246 4.901599 6.527968 36 H 6.153632 5.781591 4.315873 6.398567 6.582420 37 H 7.009737 4.634215 5.932767 5.355340 7.593267 38 H 3.677088 5.671043 5.124261 5.635890 3.138827 39 H 4.687617 7.285942 3.372894 7.435119 4.276389 40 H 5.058650 8.515410 2.162745 9.990320 6.336680 41 H 5.779244 9.440000 2.145544 9.850806 5.539168 42 H 1.081145 6.945194 5.176066 8.214206 3.150664 43 H 7.614922 1.080595 9.826308 2.948790 8.471274 44 H 3.136799 8.480344 6.223309 8.509472 1.081494 45 H 8.945871 2.727643 11.342281 2.165852 9.366184 46 H 7.472716 4.044675 8.889728 2.147374 7.147937 47 H 10.705040 5.068023 13.198559 3.408811 10.745041 48 H 9.527963 5.902218 11.180864 3.410001 8.893636 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810520 6.141346 8.078518 7.520931 8.394568 33 H 5.708478 5.023716 6.822092 6.258303 7.064843 34 H 7.066143 6.560705 8.294001 7.866570 8.653631 35 H 6.255852 4.669003 7.193442 5.858950 7.028333 36 H 7.707173 6.350305 8.764362 7.592850 8.719456 37 H 6.542105 5.514612 7.633461 6.769579 7.737455 38 H 6.934662 5.331799 7.797833 6.407187 7.572421 39 H 8.812586 7.055115 9.703367 8.132237 9.405392 40 H 11.149433 10.262811 12.389806 11.594988 12.599700 41 H 11.223676 9.517499 12.161549 10.599213 11.882320 42 H 9.151816 8.583922 10.278371 9.774405 10.567573 43 H 2.916969 4.325221 4.253999 5.325393 5.300532 44 H 9.582640 8.226045 10.304308 9.050178 10.063725 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384791 3.251648 0.000000 34 H 10.016951 2.606218 1.778850 0.000000 35 H 8.269235 3.059450 4.266821 4.749617 0.000000 36 H 9.998139 2.496746 4.716832 4.526856 1.776020 37 H 9.044991 2.473781 4.854940 4.877592 1.774120 38 H 8.742493 4.034329 2.601248 3.460971 3.493048 39 H 10.555984 4.319699 4.530222 4.581097 3.546426 40 H 13.958610 4.494194 6.149632 4.650787 6.437657 41 H 13.028845 5.806658 6.602042 6.115929 5.556290 42 H 11.842566 4.914952 3.580114 2.546625 6.846559 43 H 6.634819 5.143027 4.667074 5.398040 5.927126 44 H 11.047483 6.969085 4.766396 5.189974 7.122485 45 H 4.580812 6.844861 5.865916 7.050713 6.737459 46 H 4.596482 5.573979 4.588125 6.089730 3.781783 47 H 2.676233 8.956399 7.684988 9.113145 8.222535 48 H 2.676184 8.049026 6.780316 8.413767 6.059083 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990473 4.822312 0.000000 39 H 3.172064 4.712609 2.411791 0.000000 40 H 4.930479 6.132241 6.056360 4.951074 0.000000 41 H 4.521866 6.288922 4.768183 2.498500 4.300607 42 H 6.420136 7.187042 4.508409 5.357725 4.702285 43 H 6.815458 5.592495 6.667495 8.347236 9.355084 44 H 7.266484 8.339001 3.662841 4.660631 7.154878 45 H 8.032674 6.783806 7.431926 9.306719 11.177778 46 H 5.499967 4.866953 4.470331 6.054629 9.518156 47 H 9.758739 8.563440 8.810126 10.753472 13.285556 48 H 7.825657 7.159823 6.524699 8.119424 11.945086 41 42 43 44 45 41 H 0.000000 42 H 6.242879 0.000000 43 H 10.485527 7.610387 0.000000 44 H 5.806688 4.167878 9.291136 0.000000 45 H 11.654255 9.146181 2.249353 10.006749 0.000000 46 H 8.509518 8.080161 4.798975 7.538677 4.298493 47 H 13.207004 11.060178 4.700286 11.197315 2.451451 48 H 10.551810 10.217248 6.348166 9.072567 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741421 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2525841542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3194 2881. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3360 2811. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000456 -0.000003131 -0.000002103 2 9 0.000000308 -0.000002319 -0.000000742 3 9 -0.000000143 0.000001433 -0.000000226 4 8 -0.000000179 0.000001442 0.000000591 5 7 -0.000000075 -0.000001047 0.000003071 6 7 0.000000112 -0.000000247 -0.000001392 7 7 -0.000000092 0.000000382 0.000003619 8 7 -0.000000040 -0.000001235 0.000005323 9 7 -0.000000294 0.000002407 -0.000000003 10 6 -0.000000006 0.000000068 0.000000091 11 6 0.000000077 -0.000000378 -0.000001691 12 6 0.000000143 -0.000001404 0.000001309 13 6 -0.000000035 0.000000439 -0.000000014 14 6 -0.000000021 0.000001100 -0.000002868 15 6 0.000000188 -0.000001071 -0.000001624 16 6 0.000000051 -0.000000772 -0.000000433 17 6 -0.000000255 0.000001993 0.000000314 18 6 0.000000175 -0.000001190 -0.000001458 19 6 0.000000085 -0.000000469 -0.000000508 20 6 -0.000000305 0.000002354 0.000000276 21 6 0.000000031 -0.000001766 0.000003824 22 6 0.000000394 -0.000002835 -0.000001860 23 6 -0.000000128 0.000001116 -0.000000163 24 6 0.000000110 -0.000000453 -0.000001144 25 6 -0.000000248 0.000000311 0.000005148 26 6 0.000000164 -0.000001368 -0.000001259 27 6 -0.000000128 0.000001214 -0.000000741 28 6 0.000000092 -0.000000642 -0.000000895 29 6 -0.000000260 0.000001946 -0.000000474 30 6 -0.000000120 0.000001038 -0.000000585 31 6 -0.000000126 0.000001820 -0.000000285 32 1 0.000000240 -0.000001350 -0.000002130 33 1 0.000000134 -0.000001485 0.000001436 34 1 0.000000264 -0.000002496 0.000000878 35 1 -0.000000159 0.000002069 -0.000002441 36 1 -0.000000075 0.000001585 -0.000002907 37 1 0.000000060 0.000000733 -0.000004100 38 1 -0.000000255 0.000001568 0.000001806 39 1 -0.000000368 0.000002951 0.000000649 40 1 0.000000203 -0.000001439 -0.000000839 41 1 -0.000000443 0.000003584 0.000000522 42 1 0.000000266 -0.000003020 0.000003385 43 1 0.000000534 -0.000003819 -0.000001994 44 1 -0.000000352 0.000001198 0.000006056 45 1 0.000000378 -0.000002641 -0.000001591 46 1 -0.000000192 0.000001917 -0.000000643 47 1 0.000000211 -0.000001342 -0.000001055 48 1 -0.000000378 0.000003247 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006056 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000023 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -1.68D-11 DEPred=-4.83D-12 R= 3.49D+00 Trust test= 3.49D+00 RLast= 4.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-8.00107117D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47827 0.52173 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 -0.00000 0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 -0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 -0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 -0.00000 0.00000 0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 -0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 -0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 -0.00000 0.00000 -0.00000 2.06763 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 -0.00000 0.00000 2.63013 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 -0.00000 0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 -0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 -0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 0.00000 1.56321 A2 1.86956 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 -0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 -0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 -0.00000 0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 -0.00000 0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 0.00000 1.87149 A21 1.94720 0.00000 0.00000 -0.00000 0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 -0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 -0.00000 0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 -0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 0.00000 1.98167 A37 2.10793 0.00000 -0.00000 0.00000 -0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 0.00000 -0.00000 2.20549 A48 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 0.00000 -0.00000 0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 0.00000 -0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 0.00000 0.00000 -0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 0.00000 0.00000 -0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 -0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 0.00000 -0.00000 2.09050 A79 2.09963 0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00000 0.00000 3.14047 D5 -2.80481 0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 -0.00000 0.00000 -0.00000 -0.00000 1.39688 D8 3.11396 0.00000 0.00000 -0.00000 0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 0.00000 0.00000 -0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 0.00000 -0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 -0.00000 0.00000 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00000 0.00000 -0.01046 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 -0.00000 0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 -0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 0.00000 0.00000 -0.92453 D31 1.24660 0.00000 0.00000 0.00000 0.00000 1.24660 D32 -2.98885 -0.00000 0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 -0.00000 0.00000 0.00000 0.00000 -2.99463 D34 -0.82350 0.00000 0.00000 0.00000 0.00000 -0.82350 D35 1.22424 -0.00000 0.00000 0.00000 0.00000 1.22424 D36 1.17167 0.00000 0.00000 0.00000 0.00000 1.17167 D37 -2.94038 0.00000 0.00000 0.00000 0.00000 -2.94038 D38 -0.89264 -0.00000 0.00000 0.00000 0.00000 -0.89264 D39 1.15747 0.00000 -0.00000 0.00000 0.00000 1.15747 D40 -0.92716 0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 0.00000 0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 0.00000 0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 -0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 0.00000 0.00000 0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 0.00000 0.00000 -2.01309 D52 -0.98932 0.00000 -0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 -0.00000 0.00000 -0.00000 2.15723 D54 1.12786 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 -0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 -0.00000 0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 -0.00000 0.00000 -1.02574 D63 1.92720 -0.00000 -0.00000 -0.00000 -0.00000 1.92719 D64 -1.24574 -0.00000 -0.00000 -0.00000 -0.00000 -1.24574 D65 -2.17265 -0.00000 -0.00000 -0.00000 -0.00000 -2.17265 D66 0.93760 -0.00000 -0.00000 -0.00000 -0.00000 0.93760 D67 -0.11051 -0.00000 -0.00000 -0.00000 -0.00000 -0.11051 D68 2.99975 0.00000 -0.00000 -0.00000 -0.00000 2.99975 D69 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 -0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 -0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 -0.00000 0.00000 0.00000 -3.13847 D78 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13868 -0.00000 -0.00000 0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D89 -3.12047 -0.00000 -0.00001 0.00000 -0.00001 -3.12048 D90 0.02144 -0.00000 -0.00001 0.00000 -0.00001 0.02143 D91 0.02001 -0.00000 -0.00001 0.00000 -0.00001 0.02000 D92 -3.12126 -0.00000 -0.00001 0.00000 -0.00001 -3.12127 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 -0.00000 0.00000 -0.00000 3.13791 D101 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D102 0.00200 -0.00000 -0.00000 -0.00000 -0.00000 0.00200 D103 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 -3.13991 -0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D107 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00003 D108 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D113 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 -0.00000 0.00000 0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.985858D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713799 2.562431 2 9 0 -3.569248 -1.143946 1.731358 3 9 0 -7.010175 -1.112391 -1.438987 4 8 0 -0.873665 0.291252 -1.258023 5 7 0 -2.131455 2.040658 0.731675 6 7 0 1.550468 -1.017450 0.229478 7 7 0 -1.824182 2.743497 -0.380986 8 7 0 -3.485717 3.761332 0.752615 9 7 0 8.661919 0.927591 -1.671003 10 6 0 -1.561455 -0.209445 -0.138603 11 6 0 -0.886588 -1.561878 0.255942 12 6 0 -1.438693 0.801552 1.026226 13 6 0 -3.038261 -0.457418 -0.476341 14 6 0 -0.805197 -2.513057 -0.941169 15 6 0 0.478580 -1.382903 0.865912 16 6 0 -3.968997 -0.908055 0.461436 17 6 0 -3.519366 -0.241680 -1.770111 18 6 0 2.652342 -0.968163 1.054883 19 6 0 -5.304113 -1.135600 0.170119 20 6 0 -4.850932 -0.455922 -2.113842 21 6 0 -3.122945 2.659242 1.391434 22 6 0 2.404349 -1.315426 2.360723 23 6 0 -5.722301 -0.899862 -1.131284 24 6 0 3.949161 -0.565487 0.491109 25 6 0 -2.666625 3.762960 -0.324970 26 6 0 5.113464 -0.519740 1.274017 27 6 0 4.034969 -0.215362 -0.865022 28 6 0 6.325596 -0.137022 0.724146 29 6 0 5.242149 0.168972 -1.426812 30 6 0 6.397463 0.210554 -0.633506 31 6 0 7.645505 0.605739 -1.205344 32 1 0 -1.526748 -2.011918 1.020667 33 1 0 -0.380788 1.026751 1.183406 34 1 0 -1.859956 0.400840 1.948000 35 1 0 -0.152252 -2.099681 -1.711237 36 1 0 -1.796764 -2.677407 -1.370558 37 1 0 -0.403625 -3.479068 -0.624221 38 1 0 -1.072799 1.246443 -1.314462 39 1 0 -2.815690 0.097118 -2.521987 40 1 0 -5.988985 -1.483999 0.933935 41 1 0 -5.210753 -0.284947 -3.122153 42 1 0 -3.536275 2.282173 2.316557 43 1 0 3.087458 -1.360532 3.196794 44 1 0 -2.681015 4.529527 -1.087727 45 1 0 5.079891 -0.786043 2.325154 46 1 0 3.137050 -0.249057 -1.471432 47 1 0 7.218684 -0.105828 1.339006 48 1 0 5.296466 0.437701 -2.476464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610611 4.273448 6.297596 0.000000 5 N 5.075418 3.634325 6.201242 2.932806 0.000000 6 N 2.562361 5.336959 8.722236 3.130780 4.812565 7 N 5.930098 4.755993 6.548417 2.772396 1.351449 8 N 7.155957 5.002666 6.401414 4.786119 2.189792 9 N 9.352613 12.863466 15.806008 9.565712 11.113446 10 C 3.861229 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672123 2.970090 6.386068 2.407791 1.449849 13 C 5.017569 2.372172 4.139056 2.420126 2.919244 14 C 3.916348 4.081280 6.380552 2.822983 5.029282 15 C 1.749924 4.146204 7.840102 3.023651 4.307095 16 C 5.229516 1.352089 3.591953 3.738444 3.484896 17 C 6.259358 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260727 9.980202 4.400954 5.660581 19 C 6.536792 2.333944 2.345295 4.868713 4.524347 20 C 7.405311 4.111162 2.355570 4.136345 4.661055 21 C 5.958788 3.844343 6.111224 4.205503 1.342007 22 C 1.711966 6.009107 10.154423 5.140245 5.872871 23 C 7.497864 3.590255 1.341071 4.994405 5.001145 24 C 3.979086 7.641944 11.141428 5.201261 6.619951 25 C 7.072237 5.396382 6.623935 4.017219 2.090271 26 C 4.702263 8.717126 12.437615 6.550928 7.703156 27 C 4.977246 8.088731 11.096364 4.950333 6.757503 28 C 6.077374 9.996815 13.545232 7.479424 8.732930 29 C 6.294723 9.451905 12.319152 6.119365 7.907737 30 C 6.767011 10.332598 13.496805 7.298345 8.829238 31 C 8.191564 11.724175 14.757897 8.525135 10.069755 32 H 2.767124 2.330293 6.076761 3.305078 4.107621 33 H 3.270278 3.895953 7.443229 2.597011 2.072897 34 H 3.416090 2.314082 6.347149 3.356093 2.059650 35 H 4.385221 4.943758 6.933972 2.538189 5.198794 36 H 4.784487 3.887813 5.443677 3.110902 5.176054 37 H 3.821723 4.585053 7.064808 3.852008 5.940642 38 H 5.207871 4.606869 6.389996 0.977358 2.436843 39 H 6.469667 4.494334 4.497723 2.325242 3.851213 40 H 6.938362 2.570340 2.609920 5.841463 5.229212 41 H 8.360997 5.195092 2.599159 4.755766 5.453669 42 H 5.866387 3.475894 6.139638 4.881688 2.131596 43 H 2.446067 6.819541 11.113696 6.185813 6.699399 44 H 8.005368 6.397225 7.120129 4.610692 3.131567 45 H 4.432919 8.676883 12.666687 7.031682 7.907776 46 H 4.909958 7.485527 10.183937 4.052569 6.152529 47 H 6.775320 10.844865 14.532407 8.508134 9.612562 48 H 7.118627 9.940235 12.447191 6.290991 8.248372 6 7 8 9 10 6 N 0.000000 7 N 5.089760 0.000000 8 N 6.962298 2.254271 0.000000 9 N 7.613655 10.720073 12.707049 0.000000 10 C 3.236112 2.974499 4.501570 10.399926 0.000000 11 C 2.497268 4.452080 5.944638 10.054082 1.562109 12 C 3.588685 2.428991 3.609082 10.455300 1.547260 13 C 4.676350 3.424754 4.416833 11.842283 1.535094 14 C 3.025956 5.383632 7.030082 10.099356 2.553951 15 C 1.299056 4.887192 6.495510 8.873632 2.558866 16 C 5.525420 4.317840 4.703353 12.940515 2.577666 17 C 5.504851 3.703323 4.731742 12.237676 2.548779 18 C 1.377625 5.989776 7.754694 6.865810 4.444789 19 C 6.855856 5.240327 5.256026 14.237153 3.867889 20 C 6.839911 4.732895 5.278790 13.590709 3.844864 21 C 6.058795 2.198944 1.324499 12.298787 3.606748 22 C 2.315191 6.470881 7.940552 7.774517 4.816371 23 C 7.399910 5.388167 5.502555 14.509882 4.332982 24 C 2.454883 6.711290 8.606228 5.395748 5.557894 25 C 6.398719 1.323689 1.353553 11.755298 4.127486 26 C 3.746160 7.843384 9.620050 4.833160 6.829811 27 C 2.830904 6.581701 8.659767 4.833696 5.643374 28 C 4.880748 8.714218 10.557455 3.511202 7.934428 29 C 4.216563 7.593087 9.686620 3.511404 6.934819 30 C 5.074061 8.606685 10.592763 2.591969 7.985343 31 C 6.468611 9.742923 11.734372 1.163411 9.304330 32 H 3.329295 4.966595 6.102445 10.940509 2.143366 33 H 2.969593 2.734580 4.159821 9.483039 2.160987 34 H 4.073801 3.303558 3.919816 11.139322 2.194416 35 H 2.799438 5.293514 7.178721 9.319636 2.834081 36 H 4.064423 5.510554 6.986973 11.066631 2.768378 37 H 3.256816 6.387290 7.988640 10.134027 3.502403 38 H 3.793480 1.917583 4.052117 9.746462 1.934177 39 H 5.279787 3.545462 4.959680 11.539037 2.710647 40 H 7.586651 6.078349 5.814871 15.074828 4.730523 41 H 7.581827 5.306066 5.861907 14.000968 4.714302 42 H 6.412361 3.228129 2.153226 12.904707 4.016950 43 H 3.359316 7.332650 8.684131 7.746326 5.836288 44 H 7.099960 2.103223 2.150471 11.915381 4.961059 45 H 4.111233 8.212617 9.824518 5.633536 7.107041 46 H 2.449645 5.895615 8.055474 5.652301 4.884050 47 H 5.847288 9.635894 11.396622 3.494429 8.904207 48 H 4.844801 7.772474 9.929765 3.495001 7.274302 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814835 4.491105 17 C 3.574819 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457498 5.915105 4.280829 2.221027 19 C 4.438874 4.407601 2.451923 4.834521 5.829651 20 C 4.749214 4.804648 2.442783 4.687743 6.175915 21 C 4.910040 2.533988 3.634464 6.129084 5.439310 22 C 3.914219 4.586006 6.197347 4.757941 2.438770 23 C 5.074128 5.089101 2.797995 5.178461 6.532461 24 C 4.942932 5.584274 7.054906 5.333701 3.585188 25 C 5.644457 3.479006 4.239413 6.575181 6.147391 26 C 6.174395 6.688645 8.337760 6.626531 4.732203 27 C 5.224116 5.879788 7.088035 5.358395 4.123976 28 C 7.366481 7.826645 9.445933 7.698508 5.979959 29 C 6.587028 7.145013 8.358286 6.633214 5.509672 30 C 7.549175 8.031770 9.460643 7.706557 6.310351 31 C 8.923594 9.356329 10.761254 9.011716 7.720725 32 H 1.094141 2.814853 2.634800 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150203 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133912 35 H 2.167550 4.191155 3.542744 1.090972 2.748348 36 H 2.172171 4.239805 2.696162 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787453 3.751569 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147833 5.092879 3.427757 5.607730 6.468713 41 H 5.633868 5.711214 3.427796 5.397229 7.034108 42 H 5.103303 2.873507 3.943813 6.408260 5.626386 43 H 4.947948 5.465529 7.199441 5.796879 3.498536 44 H 6.490811 4.462057 5.036967 7.289592 6.982590 45 H 6.362581 6.833712 8.594228 6.948791 4.863917 46 H 4.571322 5.317847 6.258441 4.576918 3.717020 47 H 8.305935 8.710416 10.422284 8.681971 6.876317 48 H 7.049435 7.600237 8.617970 6.949417 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648152 6.826298 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782369 4.309045 6.828271 4.544219 4.997715 22 C 6.662791 7.301172 1.373794 8.015702 8.567356 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925621 7.810049 1.470282 9.276376 9.178203 25 C 4.912535 4.341975 7.251134 5.585459 5.076439 26 C 9.127002 9.158045 2.511219 10.493988 10.524773 27 C 8.142652 7.608406 2.482821 9.441229 8.976450 28 C 10.326769 10.156552 3.780605 11.685643 11.535626 29 C 9.464179 8.777849 3.762843 10.745964 10.135719 30 C 10.483973 9.991991 4.273869 11.806135 11.364946 31 C 11.830739 11.211218 5.702408 13.138369 12.574316 32 H 2.737852 3.859107 4.307596 3.969868 4.826642 33 H 4.140044 4.492533 3.632641 5.471896 5.749118 34 H 2.893291 4.121992 4.799236 4.169379 5.116496 35 H 4.550606 3.846178 4.098476 5.568718 4.994159 36 H 3.347448 3.009945 5.347787 4.129450 3.849079 37 H 4.527763 4.636980 4.296856 5.489772 5.580047 38 H 4.022890 2.899624 4.939125 5.077611 4.220350 39 H 3.352806 1.084095 6.620287 3.867722 2.148173 40 H 2.152978 3.867071 8.657555 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715680 4.803225 7.103203 4.406089 5.371585 43 H 7.581587 8.340988 2.220599 8.923554 9.593706 44 H 5.798802 4.892126 7.953621 6.368396 5.533187 45 H 9.239627 9.540165 2.745860 10.611028 10.882781 46 H 7.393657 6.663118 2.671015 8.644876 8.016442 47 H 11.250684 11.179927 4.655730 12.619317 12.558677 48 H 9.812805 8.870141 4.630147 11.038658 10.193123 21 22 23 24 25 21 C 0.000000 22 C 6.876663 0.000000 23 C 5.078187 8.854900 0.000000 24 C 7.824586 2.538565 9.812295 0.000000 25 C 2.091044 7.662750 5.632869 7.947960 0.000000 26 C 8.829391 3.025450 11.106024 1.403794 9.023750 27 C 8.036832 3.778160 9.784873 1.403225 7.812174 28 C 9.876199 4.409444 12.213778 2.425971 9.857512 29 C 9.171628 4.960037 11.020386 2.426864 8.756684 30 C 10.036664 5.219097 12.180701 2.803779 9.740250 31 C 11.265862 6.624003 13.452529 4.232337 10.820495 32 H 4.950257 4.211220 4.844608 5.688424 6.038152 33 H 3.198082 3.824768 6.131997 4.665078 3.871317 34 H 2.646750 4.615215 5.107986 6.066478 4.137748 35 H 6.410845 4.871563 5.727246 4.901599 6.527968 36 H 6.153632 5.781592 4.315873 6.398567 6.582419 37 H 7.009738 4.634216 5.932767 5.355340 7.593267 38 H 3.677088 5.671042 5.124261 5.635890 3.138827 39 H 4.687617 7.285942 3.372894 7.435119 4.276389 40 H 5.058650 8.515409 2.162745 9.990320 6.336679 41 H 5.779244 9.440000 2.145544 9.850806 5.539168 42 H 1.081145 6.945192 5.176066 8.214206 3.150664 43 H 7.614920 1.080595 9.826308 2.948790 8.471272 44 H 3.136799 8.480343 6.223309 8.509473 1.081494 45 H 8.945856 2.727643 11.342278 2.165853 9.366168 46 H 7.472733 4.044676 8.889732 2.147374 7.147958 47 H 10.705029 5.068022 13.198557 3.408811 10.745030 48 H 9.527978 5.902218 11.180868 3.410001 8.893655 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520931 8.394569 33 H 5.708471 5.023724 6.822087 6.258310 7.064845 34 H 7.066138 6.560711 8.293997 7.866576 8.653632 35 H 6.255855 4.669000 7.193444 5.858946 7.028333 36 H 7.707175 6.350302 8.764364 7.592847 8.719456 37 H 6.542110 5.514606 7.633465 6.769573 7.737454 38 H 6.934657 5.331806 7.797830 6.407194 7.572423 39 H 8.812584 7.055118 9.703366 8.132241 9.405393 40 H 11.149431 10.262813 12.389805 11.594991 12.599701 41 H 11.223675 9.517502 12.161548 10.599216 11.882322 42 H 9.151808 8.583930 10.278365 9.774414 10.567575 43 H 2.916968 4.325221 4.253999 5.325393 5.300532 44 H 9.582632 8.226057 10.304301 9.050191 10.063728 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384793 3.251648 0.000000 34 H 10.016953 2.606218 1.778850 0.000000 35 H 8.269234 3.059450 4.266821 4.749617 0.000000 36 H 9.998138 2.496746 4.716832 4.526856 1.776020 37 H 9.044990 2.473781 4.854940 4.877592 1.774120 38 H 8.742495 4.034329 2.601248 3.460971 3.493048 39 H 10.555986 4.319699 4.530221 4.581098 3.546427 40 H 13.958611 4.494194 6.149632 4.650788 6.437658 41 H 13.028846 5.806658 6.602042 6.115929 5.556291 42 H 11.842568 4.914952 3.580114 2.546625 6.846560 43 H 6.634819 5.143027 4.667073 5.398038 5.927126 44 H 11.047487 6.969086 4.766396 5.189974 7.122486 45 H 4.580813 6.844862 5.865903 7.050703 6.737464 46 H 4.596482 5.573979 4.588140 6.089741 3.781775 47 H 2.676233 8.956399 7.684980 9.113138 8.222538 48 H 2.676185 8.049025 6.780328 8.413776 6.059077 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990473 4.822311 0.000000 39 H 3.172064 4.712609 2.411791 0.000000 40 H 4.930479 6.132242 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768183 2.498500 4.300606 42 H 6.420137 7.187042 4.508409 5.357725 4.702285 43 H 6.815459 5.592496 6.667494 8.347236 9.355083 44 H 7.266484 8.339001 3.662841 4.660631 7.154877 45 H 8.032678 6.783815 7.431918 9.306715 11.177775 46 H 5.499961 4.866941 4.470345 6.054636 9.518160 47 H 9.758742 8.563446 8.810120 10.753470 13.285554 48 H 7.825653 7.159814 6.524711 8.119430 11.945089 41 42 43 44 45 41 H 0.000000 42 H 6.242879 0.000000 43 H 10.485526 7.610385 0.000000 44 H 5.806688 4.167878 9.291135 0.000000 45 H 11.654252 9.146166 2.249352 10.006733 0.000000 46 H 8.509523 8.080176 4.798975 7.538699 4.298494 47 H 13.207003 11.060167 4.700286 11.197303 2.451451 48 H 10.551815 10.217262 6.348166 9.072587 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741422 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2525535203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3528 232. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 2 cycles NFock= 2 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000440 -0.000003143 -0.000002085 2 9 0.000000318 -0.000002318 -0.000000717 3 9 -0.000000136 0.000001437 -0.000000226 4 8 -0.000000183 0.000001449 0.000000601 5 7 -0.000000180 -0.000001013 0.000003187 6 7 0.000000099 -0.000000235 -0.000001362 7 7 -0.000000015 0.000000417 0.000003504 8 7 -0.000000002 -0.000001357 0.000005421 9 7 -0.000000276 0.000002412 -0.000000011 10 6 -0.000000001 0.000000056 0.000000073 11 6 0.000000092 -0.000000389 -0.000001709 12 6 0.000000175 -0.000001461 0.000001295 13 6 -0.000000018 0.000000445 0.000000014 14 6 -0.000000023 0.000001108 -0.000002859 15 6 0.000000197 -0.000001059 -0.000001642 16 6 0.000000044 -0.000000768 -0.000000471 17 6 -0.000000265 0.000001997 0.000000303 18 6 0.000000180 -0.000001200 -0.000001505 19 6 0.000000065 -0.000000465 -0.000000531 20 6 -0.000000298 0.000002352 0.000000278 21 6 -0.000000027 -0.000001687 0.000003799 22 6 0.000000386 -0.000002826 -0.000001834 23 6 -0.000000130 0.000001105 -0.000000136 24 6 0.000000112 -0.000000444 -0.000001171 25 6 -0.000000265 0.000000321 0.000005126 26 6 0.000000179 -0.000001374 -0.000001256 27 6 -0.000000102 0.000001221 -0.000000737 28 6 0.000000113 -0.000000634 -0.000000969 29 6 -0.000000220 0.000001957 -0.000000425 30 6 -0.000000093 0.000001054 -0.000000611 31 6 -0.000000239 0.000001785 -0.000000229 32 1 0.000000234 -0.000001348 -0.000002124 33 1 0.000000143 -0.000001480 0.000001433 34 1 0.000000257 -0.000002493 0.000000881 35 1 -0.000000164 0.000002067 -0.000002434 36 1 -0.000000077 0.000001582 -0.000002909 37 1 0.000000061 0.000000728 -0.000004101 38 1 -0.000000260 0.000001571 0.000001808 39 1 -0.000000367 0.000002951 0.000000646 40 1 0.000000209 -0.000001436 -0.000000840 41 1 -0.000000440 0.000003582 0.000000522 42 1 0.000000289 -0.000003011 0.000003345 43 1 0.000000530 -0.000003818 -0.000001998 44 1 -0.000000348 0.000001198 0.000006049 45 1 0.000000380 -0.000002665 -0.000001594 46 1 -0.000000200 0.000001931 -0.000000638 47 1 0.000000210 -0.000001361 -0.000001059 48 1 -0.000000384 0.000003260 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006049 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000028 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= 2.77D-11 DEPred=-2.99D-12 R=-9.29D+00 Trust test=-9.29D+00 RLast= 2.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-5.70007676D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64671 0.35329 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 0.00000 -0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 -0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 -0.00000 0.00000 0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 -0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 -0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 0.00000 -0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 -0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 0.00000 -0.00000 2.05945 R24 2.63803 0.00000 -0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 -0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 0.00000 -0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 -0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 -0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 -0.00000 0.00000 0.00000 1.92018 A19 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 -0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94532 0.00000 -0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 0.00000 0.00000 1.90527 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 -0.00000 0.00000 0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 -0.00000 0.00000 0.00000 1.89932 A34 1.89615 0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 0.00000 -0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 -0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 0.00000 2.07776 A47 2.20549 -0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 -0.00000 0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 -0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 -0.00000 0.00000 -0.00000 2.10215 A71 2.07100 -0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 -0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 -0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 0.00000 -0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 0.00000 -0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 -0.00000 -0.00000 -0.01046 D16 -0.00372 0.00000 -0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 -0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 -0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13822 D30 -0.92453 0.00000 -0.00000 -0.00000 -0.00000 -0.92453 D31 1.24660 0.00000 -0.00000 0.00000 -0.00000 1.24660 D32 -2.98885 0.00000 -0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99463 0.00000 -0.00000 0.00000 -0.00000 -2.99464 D34 -0.82350 0.00000 -0.00000 0.00000 0.00000 -0.82350 D35 1.22424 0.00000 -0.00000 -0.00000 -0.00000 1.22424 D36 1.17167 0.00000 -0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 0.00000 -0.00000 0.00000 0.00000 -2.94038 D38 -0.89264 0.00000 -0.00000 -0.00000 -0.00000 -0.89264 D39 1.15747 0.00000 -0.00000 0.00000 0.00000 1.15748 D40 -0.92716 0.00000 -0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 -0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 0.00000 0.00000 1.13004 D48 -3.09943 0.00000 -0.00000 0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 -0.00000 0.00000 0.00000 1.12354 D51 -2.01309 0.00000 -0.00000 0.00000 0.00000 -2.01309 D52 -0.98932 0.00000 -0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12786 0.00000 -0.00000 -0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 -0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 -0.00000 -0.00000 -3.06324 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 -0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 0.00000 -0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 0.00000 -0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 0.00000 0.00000 -0.00000 -0.00000 1.92719 D64 -1.24574 0.00000 0.00000 -0.00000 -0.00000 -1.24574 D65 -2.17265 0.00000 0.00000 -0.00000 -0.00000 -2.17265 D66 0.93760 -0.00000 0.00000 -0.00000 -0.00000 0.93760 D67 -0.11051 0.00000 0.00000 -0.00000 -0.00000 -0.11051 D68 2.99975 -0.00000 0.00000 -0.00000 -0.00000 2.99974 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 0.00000 -0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 -0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 -0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 -0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 0.00000 0.00000 3.13868 D87 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12048 0.00000 0.00000 0.00000 0.00000 -3.12047 D90 0.02143 0.00000 0.00000 0.00000 0.00000 0.02144 D91 0.02000 0.00000 0.00000 0.00000 0.00000 0.02001 D92 -3.12127 0.00000 0.00000 0.00000 0.00000 -3.12127 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 0.00200 0.00000 0.00000 -0.00000 0.00000 0.00200 D103 0.00026 -0.00000 0.00000 -0.00000 0.00000 0.00026 D104 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D105 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D106 0.00063 0.00000 -0.00000 0.00000 0.00000 0.00063 D107 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D113 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.963823D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713795 2.562432 2 9 0 -3.569248 -1.143945 1.731358 3 9 0 -7.010174 -1.112393 -1.438988 4 8 0 -0.873665 0.291254 -1.258023 5 7 0 -2.131457 2.040658 0.731675 6 7 0 1.550469 -1.017449 0.229478 7 7 0 -1.824185 2.743498 -0.380985 8 7 0 -3.485722 3.761330 0.752615 9 7 0 8.661921 0.927585 -1.671004 10 6 0 -1.561455 -0.209444 -0.138603 11 6 0 -0.886588 -1.561877 0.255942 12 6 0 -1.438694 0.801553 1.026226 13 6 0 -3.038260 -0.457418 -0.476341 14 6 0 -0.805196 -2.513055 -0.941169 15 6 0 0.478581 -1.382900 0.865912 16 6 0 -3.968997 -0.908055 0.461436 17 6 0 -3.519365 -0.241681 -1.770111 18 6 0 2.652343 -0.968162 1.054883 19 6 0 -5.304112 -1.135600 0.170118 20 6 0 -4.850932 -0.455924 -2.113842 21 6 0 -3.122948 2.659241 1.391435 22 6 0 2.404349 -1.315422 2.360724 23 6 0 -5.722300 -0.899863 -1.131285 24 6 0 3.949162 -0.565486 0.491109 25 6 0 -2.666630 3.762960 -0.324969 26 6 0 5.113466 -0.519744 1.274016 27 6 0 4.034969 -0.215358 -0.865021 28 6 0 6.325599 -0.137028 0.724145 29 6 0 5.242150 0.168974 -1.426812 30 6 0 6.397465 0.210551 -0.633506 31 6 0 7.645507 0.605734 -1.205345 32 1 0 -1.526747 -2.011916 1.020667 33 1 0 -0.380788 1.026753 1.183406 34 1 0 -1.859956 0.400841 1.948000 35 1 0 -0.152251 -2.099679 -1.711236 36 1 0 -1.796762 -2.677406 -1.370558 37 1 0 -0.403624 -3.479067 -0.624220 38 1 0 -1.072800 1.246445 -1.314462 39 1 0 -2.815689 0.097118 -2.521987 40 1 0 -5.988984 -1.484000 0.933934 41 1 0 -5.210752 -0.284949 -3.122153 42 1 0 -3.536278 2.282172 2.316557 43 1 0 3.087458 -1.360527 3.196795 44 1 0 -2.681021 4.529526 -1.087726 45 1 0 5.079893 -0.786051 2.325152 46 1 0 3.137050 -0.249050 -1.471430 47 1 0 7.218687 -0.105838 1.339004 48 1 0 5.296467 0.437706 -2.476463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610610 4.273448 6.297596 0.000000 5 N 5.075416 3.634323 6.201241 2.932807 0.000000 6 N 2.562361 5.336960 8.722236 3.130781 4.812566 7 N 5.930098 4.755991 6.548416 2.772397 1.351449 8 N 7.155955 5.002663 6.401411 4.786120 2.189792 9 N 9.352613 12.863468 15.806009 9.565714 11.113452 10 C 3.861228 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672122 2.970090 6.386068 2.407791 1.449849 13 C 5.017568 2.372172 4.139056 2.420126 2.919243 14 C 3.916348 4.081280 6.380552 2.822983 5.029282 15 C 1.749924 4.146205 7.840102 3.023651 4.307095 16 C 5.229516 1.352089 3.591953 3.738444 3.484895 17 C 6.259358 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260727 9.980202 4.400954 5.660583 19 C 6.536792 2.333944 2.345295 4.868713 4.524346 20 C 7.405310 4.111162 2.355570 4.136345 4.661055 21 C 5.958786 3.844340 6.111223 4.205504 1.342007 22 C 1.711966 6.009107 10.154422 5.140245 5.872871 23 C 7.497864 3.590255 1.341071 4.994405 5.001144 24 C 3.979086 7.641945 11.141429 5.201262 6.619954 25 C 7.072236 5.396380 6.623933 4.017220 2.090271 26 C 4.702263 8.717127 12.437615 6.550929 7.703161 27 C 4.977246 8.088731 11.096364 4.950333 6.757504 28 C 6.077374 9.996817 13.545232 7.479426 8.732935 29 C 6.294723 9.451906 12.319152 6.119366 7.907739 30 C 6.767011 10.332599 13.496806 7.298347 8.829242 31 C 8.191564 11.724176 14.757897 8.525137 10.069760 32 H 2.767124 2.330293 6.076761 3.305078 4.107621 33 H 3.270278 3.895954 7.443229 2.597010 2.072897 34 H 3.416088 2.314082 6.347150 3.356093 2.059650 35 H 4.385222 4.943758 6.933972 2.538189 5.198795 36 H 4.784488 3.887813 5.443677 3.110903 5.176054 37 H 3.821725 4.585054 7.064808 3.852008 5.940642 38 H 5.207871 4.606868 6.389995 0.977358 2.436844 39 H 6.469666 4.494334 4.497723 2.325242 3.851213 40 H 6.938362 2.570340 2.609920 5.841463 5.229210 41 H 8.360996 5.195092 2.599159 4.755766 5.453669 42 H 5.866384 3.475891 6.139637 4.881688 2.131596 43 H 2.446067 6.819541 11.113695 6.185813 6.699398 44 H 8.005367 6.397223 7.120127 4.610693 3.131567 45 H 4.432918 8.676884 12.666688 7.031685 7.907782 46 H 4.909958 7.485527 10.183937 4.052568 6.152528 47 H 6.775320 10.844867 14.532408 8.508137 9.612569 48 H 7.118627 9.940235 12.447191 6.290991 8.248373 6 7 8 9 10 6 N 0.000000 7 N 5.089762 0.000000 8 N 6.962300 2.254271 0.000000 9 N 7.613655 10.720080 12.707057 0.000000 10 C 3.236112 2.974499 4.501570 10.399928 0.000000 11 C 2.497268 4.452080 5.944638 10.054082 1.562109 12 C 3.588686 2.428991 3.609082 10.455303 1.547260 13 C 4.676350 3.424754 4.416831 11.842285 1.535094 14 C 3.025956 5.383633 7.030081 10.099355 2.553951 15 C 1.299056 4.887193 6.495510 8.873632 2.558866 16 C 5.525421 4.317839 4.703350 12.940517 2.577667 17 C 5.504852 3.703323 4.731742 12.237678 2.548779 18 C 1.377625 5.989778 7.754696 6.865810 4.444789 19 C 6.855856 5.240326 5.256023 14.237154 3.867889 20 C 6.839912 4.732895 5.278789 13.590710 3.844864 21 C 6.058797 2.198945 1.324499 12.298793 3.606748 22 C 2.315191 6.470882 7.940553 7.774517 4.816370 23 C 7.399910 5.388166 5.502553 14.509883 4.332982 24 C 2.454883 6.711294 8.606232 5.395748 5.557895 25 C 6.398722 1.323689 1.353553 11.755306 4.127486 26 C 3.746160 7.843391 9.620057 4.833160 6.829812 27 C 2.830904 6.581703 8.659769 4.833696 5.643374 28 C 4.880748 8.714225 10.557463 3.511202 7.934430 29 C 4.216563 7.593090 9.686624 3.511404 6.934819 30 C 5.074061 8.606690 10.592769 2.591969 7.985344 31 C 6.468611 9.742929 11.734379 1.163411 9.304332 32 H 3.329295 4.966595 6.102443 10.940508 2.143366 33 H 2.969595 2.734580 4.159821 9.483042 2.160987 34 H 4.073801 3.303558 3.919815 11.139324 2.194416 35 H 2.799438 5.293515 7.178721 9.319635 2.834081 36 H 4.064422 5.510555 6.986972 11.066630 2.768378 37 H 3.256815 6.387290 7.988640 10.134024 3.502403 38 H 3.793482 1.917584 4.052117 9.746466 1.934177 39 H 5.279788 3.545462 4.959680 11.539038 2.710647 40 H 7.586652 6.078347 5.814868 15.074829 4.730523 41 H 7.581827 5.306066 5.861906 14.000969 4.714302 42 H 6.412362 3.228129 2.153225 12.904712 4.016950 43 H 3.359316 7.332651 8.684131 7.746326 5.836288 44 H 7.099963 2.103223 2.150471 11.915391 4.961059 45 H 4.111232 8.212624 9.824527 5.633536 7.107044 46 H 2.449645 5.895614 8.055472 5.652301 4.884049 47 H 5.847288 9.635902 11.396632 3.494429 8.904209 48 H 4.844801 7.772476 9.929767 3.495001 7.274302 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814835 4.491105 17 C 3.574818 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457499 5.915106 4.280829 2.221027 19 C 4.438874 4.407601 2.451923 4.834521 5.829651 20 C 4.749214 4.804648 2.442783 4.687743 6.175915 21 C 4.910039 2.533988 3.634463 6.129083 5.439310 22 C 3.914219 4.586006 6.197347 4.757941 2.438770 23 C 5.074128 5.089102 2.797995 5.178460 6.532461 24 C 4.942932 5.584276 7.054907 5.333700 3.585188 25 C 5.644457 3.479007 4.239412 6.575181 6.147392 26 C 6.174395 6.688649 8.337762 6.626529 4.732203 27 C 5.224116 5.879788 7.088035 5.358396 4.123976 28 C 7.366481 7.826648 9.445934 7.698506 5.979959 29 C 6.587028 7.145014 8.358287 6.633213 5.509672 30 C 7.549175 8.031773 9.460644 7.706556 6.310351 31 C 8.923594 9.356332 10.761255 9.011715 7.720725 32 H 1.094141 2.814853 2.634800 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150203 2.577935 34 H 2.768170 1.089816 2.828858 4.236815 3.133911 35 H 2.167550 4.191155 3.542744 1.090972 2.748348 36 H 2.172171 4.239805 2.696162 1.092973 3.443070 37 H 2.164153 4.703089 4.011675 1.093112 2.718951 38 H 3.222967 2.410524 2.732879 3.787453 3.751569 39 H 3.767040 3.870680 2.131130 3.654323 4.951821 40 H 5.147833 5.092879 3.427757 5.607730 6.468713 41 H 5.633868 5.711214 3.427796 5.397229 7.034108 42 H 5.103303 2.873507 3.943812 6.408259 5.626385 43 H 4.947948 5.465529 7.199441 5.796880 3.498536 44 H 6.490811 4.462057 5.036966 7.289592 6.982591 45 H 6.362581 6.833716 8.594230 6.948789 4.863917 46 H 4.571322 5.317845 6.258440 4.576920 3.717020 47 H 8.305935 8.710420 10.422286 8.681968 6.876317 48 H 7.049435 7.600237 8.617970 6.949417 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648153 6.826299 0.000000 19 C 1.385344 2.783685 8.007249 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782367 4.309044 6.828272 4.544217 4.997714 22 C 6.662791 7.301172 1.373794 8.015702 8.567356 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925621 7.810049 1.470282 9.276376 9.178204 25 C 4.912533 4.341974 7.251136 5.585456 5.076438 26 C 9.127004 9.158046 2.511219 10.493989 10.524774 27 C 8.142652 7.608406 2.482821 9.441229 8.976450 28 C 10.326771 10.156553 3.780605 11.685644 11.535627 29 C 9.464180 8.777850 3.762843 10.745964 10.135719 30 C 10.483974 9.991992 4.273869 11.806136 11.364946 31 C 11.830740 11.211219 5.702408 13.138370 12.574317 32 H 2.737852 3.859107 4.307596 3.969868 4.826641 33 H 4.140044 4.492533 3.632642 5.471896 5.749118 34 H 2.893291 4.121992 4.799236 4.169380 5.116497 35 H 4.550607 3.846178 4.098475 5.568718 4.994159 36 H 3.347448 3.009944 5.347786 4.129450 3.849079 37 H 4.527763 4.636980 4.296855 5.489772 5.580046 38 H 4.022890 2.899623 4.939126 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867722 2.148173 40 H 2.152978 3.867071 8.657555 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715678 4.803225 7.103204 4.406087 5.371584 43 H 7.581587 8.340988 2.220599 8.923554 9.593706 44 H 5.798800 4.892125 7.953624 6.368394 5.533185 45 H 9.239629 9.540166 2.745860 10.611029 10.882782 46 H 7.393656 6.663117 2.671015 8.644875 8.016442 47 H 11.250686 11.179929 4.655730 12.619319 12.558678 48 H 9.812805 8.870141 4.630147 11.038658 10.193123 21 22 23 24 25 21 C 0.000000 22 C 6.876662 0.000000 23 C 5.078185 8.854900 0.000000 24 C 7.824589 2.538565 9.812296 0.000000 25 C 2.091044 7.662750 5.632867 7.947964 0.000000 26 C 8.829397 3.025450 11.106025 1.403794 9.023757 27 C 8.036833 3.778160 9.784873 1.403225 7.812176 28 C 9.876205 4.409444 12.213779 2.425971 9.857521 29 C 9.171630 4.960037 11.020386 2.426864 8.756688 30 C 10.036669 5.219097 12.180702 2.803779 9.740257 31 C 11.265867 6.624003 13.452530 4.232337 10.820503 32 H 4.950256 4.211220 4.844608 5.688424 6.038151 33 H 3.198083 3.824769 6.131998 4.665080 3.871317 34 H 2.646750 4.615214 5.107987 6.066479 4.137748 35 H 6.410845 4.871563 5.727246 4.901598 6.527969 36 H 6.153631 5.781592 4.315873 6.398566 6.582419 37 H 7.009737 4.634217 5.932767 5.355339 7.593267 38 H 3.677088 5.671042 5.124260 5.635892 3.138828 39 H 4.687617 7.285941 3.372894 7.435120 4.276389 40 H 5.058647 8.515409 2.162745 9.990321 6.336676 41 H 5.779244 9.439999 2.145544 9.850807 5.539167 42 H 1.081145 6.945191 5.176065 8.214209 3.150664 43 H 7.614919 1.080595 9.826307 2.948790 8.471272 44 H 3.136799 8.480344 6.223307 8.509478 1.081494 45 H 8.945863 2.727643 11.342279 2.165852 9.366177 46 H 7.472732 4.044676 8.889732 2.147374 7.147957 47 H 10.705037 5.068022 13.198558 3.408811 10.745040 48 H 9.527979 5.902218 11.180868 3.410001 8.893657 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810520 6.141346 8.078518 7.520931 8.394568 33 H 5.708475 5.023724 6.822091 6.258311 7.064847 34 H 7.066140 6.560711 8.293999 7.866576 8.653633 35 H 6.255853 4.669000 7.193443 5.858946 7.028332 36 H 7.707174 6.350302 8.764362 7.592847 8.719455 37 H 6.542107 5.514606 7.633462 6.769573 7.737452 38 H 6.934661 5.331807 7.797834 6.407196 7.572426 39 H 8.812585 7.055118 9.703367 8.132241 9.405394 40 H 11.149432 10.262813 12.389806 11.594991 12.599702 41 H 11.223676 9.517502 12.161549 10.599216 11.882322 42 H 9.151813 8.583931 10.278371 9.774416 10.567579 43 H 2.916968 4.325221 4.253999 5.325393 5.300532 44 H 9.582640 8.226060 10.304310 9.050196 10.063736 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384795 3.251648 0.000000 34 H 10.016954 2.606218 1.778850 0.000000 35 H 8.269233 3.059450 4.266821 4.749617 0.000000 36 H 9.998137 2.496746 4.716832 4.526856 1.776020 37 H 9.044988 2.473781 4.854940 4.877592 1.774120 38 H 8.742499 4.034329 2.601248 3.460971 3.493048 39 H 10.555987 4.319699 4.530221 4.581098 3.546426 40 H 13.958612 4.494194 6.149632 4.650788 6.437658 41 H 13.028847 5.806658 6.602042 6.115930 5.556290 42 H 11.842573 4.914950 3.580114 2.546624 6.846559 43 H 6.634819 5.143027 4.667073 5.398037 5.927126 44 H 11.047496 6.969085 4.766396 5.189974 7.122486 45 H 4.580813 6.844861 5.865909 7.050706 6.737462 46 H 4.596482 5.573979 4.588138 6.089739 3.781777 47 H 2.676233 8.956399 7.684985 9.113141 8.222536 48 H 2.676185 8.049025 6.780327 8.413775 6.059078 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990473 4.822312 0.000000 39 H 3.172063 4.712608 2.411790 0.000000 40 H 4.930479 6.132242 6.056359 4.951074 0.000000 41 H 4.521865 6.288922 4.768182 2.498500 4.300606 42 H 6.420135 7.187041 4.508409 5.357725 4.702283 43 H 6.815459 5.592496 6.667494 8.347235 9.355083 44 H 7.266484 8.339001 3.662842 4.660632 7.154874 45 H 8.032676 6.783811 7.431922 9.306717 11.177776 46 H 5.499962 4.866943 4.470344 6.054635 9.518160 47 H 9.758740 8.563442 8.810125 10.753471 13.285555 48 H 7.825653 7.159814 6.524711 8.119430 11.945090 41 42 43 44 45 41 H 0.000000 42 H 6.242879 0.000000 43 H 10.485526 7.610383 0.000000 44 H 5.806686 4.167878 9.291135 0.000000 45 H 11.654254 9.146172 2.249352 10.006743 0.000000 46 H 8.509522 8.080175 4.798975 7.538698 4.298493 47 H 13.207004 11.060174 4.700286 11.197314 2.451451 48 H 10.551815 10.217263 6.348166 9.072591 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741423 0.0622865 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2525331494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3331 3010. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3144 592. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000439 -0.000003158 -0.000002097 2 9 0.000000313 -0.000002319 -0.000000751 3 9 -0.000000143 0.000001446 -0.000000223 4 8 -0.000000166 0.000001438 0.000000588 5 7 -0.000000081 -0.000001177 0.000003193 6 7 0.000000082 -0.000000207 -0.000001334 7 7 -0.000000072 0.000000429 0.000003513 8 7 0.000000099 -0.000001252 0.000005251 9 7 -0.000000231 0.000002464 -0.000000030 10 6 0.000000013 0.000000055 0.000000071 11 6 0.000000093 -0.000000378 -0.000001670 12 6 0.000000164 -0.000001446 0.000001284 13 6 -0.000000024 0.000000435 0.000000034 14 6 -0.000000025 0.000001097 -0.000002852 15 6 0.000000204 -0.000001068 -0.000001666 16 6 0.000000043 -0.000000784 -0.000000418 17 6 -0.000000288 0.000001997 0.000000272 18 6 0.000000165 -0.000001202 -0.000001503 19 6 0.000000080 -0.000000459 -0.000000523 20 6 -0.000000310 0.000002355 0.000000279 21 6 -0.000000034 -0.000001624 0.000003743 22 6 0.000000407 -0.000002836 -0.000001844 23 6 -0.000000119 0.000001111 -0.000000157 24 6 0.000000090 -0.000000459 -0.000001172 25 6 -0.000000376 0.000000373 0.000005244 26 6 0.000000225 -0.000001339 -0.000001251 27 6 -0.000000078 0.000001197 -0.000000771 28 6 0.000000131 -0.000000565 -0.000001086 29 6 -0.000000108 0.000001935 -0.000000371 30 6 -0.000000016 0.000001073 -0.000000625 31 6 -0.000000471 0.000001688 -0.000000124 32 1 0.000000233 -0.000001346 -0.000002134 33 1 0.000000144 -0.000001483 0.000001434 34 1 0.000000249 -0.000002496 0.000000888 35 1 -0.000000155 0.000002071 -0.000002446 36 1 -0.000000086 0.000001581 -0.000002916 37 1 0.000000059 0.000000727 -0.000004102 38 1 -0.000000264 0.000001576 0.000001813 39 1 -0.000000360 0.000002954 0.000000644 40 1 0.000000206 -0.000001436 -0.000000837 41 1 -0.000000438 0.000003585 0.000000528 42 1 0.000000267 -0.000003044 0.000003411 43 1 0.000000532 -0.000003824 -0.000001996 44 1 -0.000000333 0.000001156 0.000006082 45 1 0.000000370 -0.000002632 -0.000001570 46 1 -0.000000204 0.000001893 -0.000000648 47 1 0.000000169 -0.000001326 -0.000001052 48 1 -0.000000394 0.000003224 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000056 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 Trust test= 0.00D+00 RLast= 1.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-6.78200432D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16825 0.83175 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 -0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 -0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 -0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 -0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84577 0.00000 -0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 -0.00000 0.00000 -0.00000 2.06763 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 -0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 -0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 0.00000 1.56321 A2 1.86956 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 -0.00000 0.00000 0.00000 1.79182 A9 1.87346 -0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90486 0.00000 0.00000 -0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 -0.00000 0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 0.00000 0.00000 -0.00000 0.00000 1.85446 A18 1.92018 0.00000 -0.00000 0.00000 0.00000 1.92018 A19 1.89867 -0.00000 -0.00000 0.00000 -0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 0.00000 -0.00000 0.00000 0.00000 1.90527 A27 2.14809 0.00000 -0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 0.00000 2.02901 A30 1.92655 0.00000 -0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89932 -0.00000 -0.00000 0.00000 -0.00000 1.89932 A34 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 0.00000 1.98167 A37 2.10793 0.00000 -0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 -0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 -0.00000 0.00000 0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 0.00000 2.07776 A47 2.20549 -0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 0.00000 -0.00000 2.12410 A51 2.06645 0.00000 -0.00000 0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 0.00000 0.00000 -0.00000 0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 -0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 -0.00000 0.00000 0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 -0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00000 0.00000 3.14047 D5 -2.80481 0.00000 0.00000 -0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 -0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 -0.00000 0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 -0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 -0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 -0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01046 -0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 -0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 0.00000 0.00000 -0.92453 D31 1.24660 0.00000 0.00000 0.00000 0.00000 1.24660 D32 -2.98885 -0.00000 0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 0.00000 0.00000 -2.99463 D34 -0.82350 0.00000 -0.00000 0.00000 0.00000 -0.82350 D35 1.22424 -0.00000 0.00000 0.00000 0.00000 1.22424 D36 1.17167 0.00000 0.00000 0.00000 0.00000 1.17167 D37 -2.94038 0.00000 -0.00000 0.00000 0.00000 -2.94038 D38 -0.89264 -0.00000 0.00000 0.00000 0.00000 -0.89264 D39 1.15748 -0.00000 -0.00000 0.00000 -0.00000 1.15748 D40 -0.92716 0.00000 -0.00000 0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 -0.00000 0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 -0.00000 0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 -0.00000 0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 -0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 0.00000 0.00000 1.12354 D51 -2.01309 -0.00000 -0.00000 0.00000 -0.00000 -2.01309 D52 -0.98932 0.00000 -0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 -0.00000 0.00000 0.00000 2.15723 D54 1.12786 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06324 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 0.00000 0.00000 1.92720 D64 -1.24574 -0.00000 0.00000 0.00000 0.00000 -1.24574 D65 -2.17265 -0.00000 0.00000 0.00000 0.00000 -2.17265 D66 0.93760 0.00000 0.00000 0.00000 0.00000 0.93760 D67 -0.11051 -0.00000 0.00000 0.00000 0.00000 -0.11051 D68 2.99974 0.00000 0.00000 0.00000 0.00000 2.99975 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 -0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D77 -3.13847 -0.00000 -0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 -0.00000 0.00000 0.00000 0.00314 D79 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13868 0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12047 -0.00000 -0.00000 -0.00000 -0.00000 -3.12048 D90 0.02144 -0.00000 -0.00000 -0.00000 -0.00000 0.02143 D91 0.02001 -0.00000 -0.00000 -0.00000 -0.00000 0.02000 D92 -3.12127 -0.00000 -0.00000 -0.00000 -0.00000 -3.12127 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 0.00200 0.00000 -0.00000 0.00000 -0.00000 0.00200 D103 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 -3.13991 -0.00000 -0.00000 0.00000 -0.00000 -3.13991 D105 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D106 0.00063 -0.00000 -0.00000 -0.00000 -0.00000 0.00063 D107 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00003 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D113 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 -0.00000 0.00000 3.14103 D120 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.513808D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713804 2.562430 2 9 0 -3.569247 -1.143943 1.731359 3 9 0 -7.010177 -1.112388 -1.438983 4 8 0 -0.873666 0.291250 -1.258026 5 7 0 -2.131452 2.040657 0.731673 6 7 0 1.550468 -1.017451 0.229477 7 7 0 -1.824180 2.743496 -0.380989 8 7 0 -3.485714 3.761333 0.752614 9 7 0 8.661918 0.927598 -1.670999 10 6 0 -1.561454 -0.209447 -0.138605 11 6 0 -0.886589 -1.561880 0.255941 12 6 0 -1.438691 0.801551 1.026224 13 6 0 -3.038261 -0.457419 -0.476341 14 6 0 -0.805198 -2.513059 -0.941170 15 6 0 0.478580 -1.382905 0.865911 16 6 0 -3.968997 -0.908054 0.461438 17 6 0 -3.519367 -0.241681 -1.770110 18 6 0 2.652342 -0.968165 1.054883 19 6 0 -5.304113 -1.135597 0.170122 20 6 0 -4.850934 -0.455923 -2.113840 21 6 0 -3.122941 2.659243 1.391433 22 6 0 2.404349 -1.315429 2.360722 23 6 0 -5.722302 -0.899860 -1.131281 24 6 0 3.949160 -0.565487 0.491109 25 6 0 -2.666622 3.762960 -0.324972 26 6 0 5.113463 -0.519741 1.274017 27 6 0 4.034968 -0.215360 -0.865021 28 6 0 6.325595 -0.137022 0.724147 29 6 0 5.242148 0.168976 -1.426810 30 6 0 6.397462 0.210557 -0.633503 31 6 0 7.645503 0.605744 -1.205341 32 1 0 -1.526748 -2.011919 1.020666 33 1 0 -0.380785 1.026750 1.183402 34 1 0 -1.859952 0.400840 1.947998 35 1 0 -0.152253 -2.099684 -1.711237 36 1 0 -1.796764 -2.677408 -1.370559 37 1 0 -0.403627 -3.479071 -0.624222 38 1 0 -1.072799 1.246441 -1.314465 39 1 0 -2.815691 0.097115 -2.521988 40 1 0 -5.988985 -1.483995 0.933939 41 1 0 -5.210755 -0.284948 -3.122151 42 1 0 -3.536270 2.282175 2.316556 43 1 0 3.087457 -1.360536 3.196793 44 1 0 -2.681014 4.529526 -1.087730 45 1 0 5.079890 -0.786046 2.325154 46 1 0 3.137049 -0.249054 -1.471431 47 1 0 7.218683 -0.105828 1.339008 48 1 0 5.296465 0.437707 -2.476462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610612 4.273448 6.297596 0.000000 5 N 5.075419 3.634323 6.201242 2.932807 0.000000 6 N 2.562361 5.336958 8.722237 3.130780 4.812562 7 N 5.930101 4.755992 6.548416 2.772397 1.351449 8 N 7.155958 5.002664 6.401413 4.786120 2.189792 9 N 9.352613 12.863464 15.806009 9.565711 11.113441 10 C 3.861229 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369705 2.392980 3.841130 12 C 3.672124 2.970090 6.386068 2.407791 1.449849 13 C 5.017569 2.372173 4.139056 2.420126 2.919244 14 C 3.916347 4.081281 6.380554 2.822983 5.029282 15 C 1.749924 4.146204 7.840102 3.023652 4.307094 16 C 5.229516 1.352089 3.591953 3.738444 3.484895 17 C 6.259358 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260725 9.980202 4.400955 5.660579 19 C 6.536791 2.333944 2.345295 4.868713 4.524346 20 C 7.405310 4.111162 2.355570 4.136345 4.661055 21 C 5.958789 3.844342 6.111224 4.205504 1.342007 22 C 1.711966 6.009105 10.154422 5.140247 5.872870 23 C 7.497863 3.590255 1.341071 4.994405 5.001144 24 C 3.979086 7.641942 11.141429 5.201262 6.619947 25 C 7.072239 5.396381 6.623934 4.017220 2.090271 26 C 4.702263 8.717123 12.437614 6.550928 7.703153 27 C 4.977246 8.088729 11.096365 4.950332 6.757498 28 C 6.077374 9.996813 13.545232 7.479424 8.732926 29 C 6.294723 9.451903 12.319153 6.119364 7.907732 30 C 6.767011 10.332595 13.496806 7.298345 8.829233 31 C 8.191564 11.724173 14.757897 8.525135 10.069749 32 H 2.767123 2.330293 6.076760 3.305078 4.107622 33 H 3.270281 3.895954 7.443229 2.597011 2.072898 34 H 3.416090 2.314082 6.347150 3.356093 2.059650 35 H 4.385220 4.943760 6.933975 2.538188 5.198794 36 H 4.784487 3.887815 5.443679 3.110901 5.176054 37 H 3.821722 4.585055 7.064809 3.852007 5.940642 38 H 5.207873 4.606868 6.389995 0.977358 2.436844 39 H 6.469667 4.494334 4.497723 2.325242 3.851214 40 H 6.938360 2.570340 2.609920 5.841463 5.229210 41 H 8.360997 5.195092 2.599159 4.755766 5.453669 42 H 5.866386 3.475892 6.139638 4.881688 2.131595 43 H 2.446067 6.819539 11.113695 6.185815 6.699399 44 H 8.005370 6.397224 7.120128 4.610693 3.131567 45 H 4.432919 8.676880 12.666687 7.031684 7.907774 46 H 4.909958 7.485526 10.183938 4.052567 6.152524 47 H 6.775320 10.844863 14.532407 8.508135 9.612558 48 H 7.118626 9.940233 12.447193 6.290990 8.248365 6 7 8 9 10 6 N 0.000000 7 N 5.089758 0.000000 8 N 6.962296 2.254271 0.000000 9 N 7.613655 10.720068 12.707041 0.000000 10 C 3.236111 2.974499 4.501570 10.399925 0.000000 11 C 2.497268 4.452080 5.944638 10.054082 1.562109 12 C 3.588682 2.428991 3.609082 10.455295 1.547260 13 C 4.676349 3.424754 4.416832 11.842282 1.535094 14 C 3.025957 5.383632 7.030082 10.099358 2.553951 15 C 1.299056 4.887192 6.495509 8.873632 2.558866 16 C 5.525420 4.317840 4.703351 12.940514 2.577667 17 C 5.504852 3.703323 4.731743 12.237677 2.548779 18 C 1.377625 5.989775 7.754691 6.865810 4.444788 19 C 6.855856 5.240326 5.256025 14.237153 3.867889 20 C 6.839912 4.732895 5.278790 13.590710 3.844864 21 C 6.058792 2.198945 1.324498 12.298779 3.606749 22 C 2.315191 6.470882 7.940552 7.774517 4.816371 23 C 7.399910 5.388167 5.502554 14.509882 4.332982 24 C 2.454883 6.711288 8.606225 5.395748 5.557893 25 C 6.398718 1.323689 1.353553 11.755292 4.127486 26 C 3.746160 7.843383 9.620046 4.833160 6.829810 27 C 2.830904 6.581697 8.659762 4.833696 5.643373 28 C 4.880748 8.714216 10.557451 3.511202 7.934427 29 C 4.216563 7.593082 9.686614 3.511404 6.934817 30 C 5.074061 8.606680 10.592757 2.591969 7.985341 31 C 6.468611 9.742918 11.734365 1.163411 9.304328 32 H 3.329295 4.966596 6.102444 10.940509 2.143366 33 H 2.969590 2.734580 4.159821 9.483032 2.160987 34 H 4.073797 3.303558 3.919815 11.139316 2.194416 35 H 2.799439 5.293514 7.178721 9.319638 2.834082 36 H 4.064423 5.510554 6.986973 11.066633 2.768378 37 H 3.256817 6.387290 7.988640 10.134030 3.502403 38 H 3.793480 1.917584 4.052117 9.746460 1.934177 39 H 5.279788 3.545462 4.959681 11.539038 2.710647 40 H 7.586651 6.078348 5.814869 15.074827 4.730523 41 H 7.581828 5.306066 5.861908 14.000970 4.714302 42 H 6.412357 3.228129 2.153225 12.904699 4.016950 43 H 3.359316 7.332652 8.684130 7.746326 5.836288 44 H 7.099959 2.103223 2.150471 11.915376 4.961059 45 H 4.111233 8.212616 9.824516 5.633536 7.107041 46 H 2.449645 5.895610 8.055468 5.652301 4.884048 47 H 5.847288 9.635892 11.396617 3.494429 8.904206 48 H 4.844800 7.772468 9.929758 3.495001 7.274300 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910923 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814836 4.491105 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457495 5.915105 4.280830 2.221027 19 C 4.438874 4.407601 2.451923 4.834523 5.829650 20 C 4.749214 4.804648 2.442783 4.687744 6.175915 21 C 4.910040 2.533988 3.634464 6.129084 5.439309 22 C 3.914219 4.586005 6.197347 4.757941 2.438770 23 C 5.074128 5.089101 2.797995 5.178462 6.532461 24 C 4.942932 5.584271 7.054906 5.333702 3.585188 25 C 5.644457 3.479007 4.239413 6.575181 6.147392 26 C 6.174395 6.688642 8.337760 6.626531 4.732203 27 C 5.224117 5.879783 7.088034 5.358397 4.123976 28 C 7.366481 7.826641 9.445932 7.698509 5.979959 29 C 6.587028 7.145008 8.358286 6.633216 5.509672 30 C 7.549175 8.031766 9.460643 7.706559 6.310351 31 C 8.923594 9.356324 10.761253 9.011718 7.720725 32 H 1.094141 2.814853 2.634800 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150202 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133910 35 H 2.167550 4.191155 3.542746 1.090972 2.748348 36 H 2.172171 4.239805 2.696163 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787452 3.751570 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147834 5.092879 3.427757 5.607732 6.468712 41 H 5.633868 5.711214 3.427796 5.397230 7.034108 42 H 5.103303 2.873507 3.943813 6.408260 5.626384 43 H 4.947948 5.465529 7.199441 5.796879 3.498536 44 H 6.490811 4.462058 5.036967 7.289592 6.982591 45 H 6.362581 6.833710 8.594228 6.948792 4.863917 46 H 4.571322 5.317842 6.258440 4.576920 3.717020 47 H 8.305935 8.710413 10.422284 8.681972 6.876317 48 H 7.049435 7.600231 8.617969 6.949419 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648151 6.826299 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782368 4.309045 6.828268 4.544219 4.997715 22 C 6.662790 7.301173 1.373794 8.015701 8.567356 23 C 2.368734 2.386258 8.655555 1.387120 1.386284 24 C 7.925620 7.810049 1.470282 9.276375 9.178204 25 C 4.912534 4.341975 7.251133 5.585457 5.076439 26 C 9.127001 9.158045 2.511219 10.493987 10.524774 27 C 8.142651 7.608407 2.482821 9.441228 8.976451 28 C 10.326768 10.156553 3.780605 11.685642 11.535627 29 C 9.464178 8.777850 3.762843 10.745964 10.135720 30 C 10.483971 9.991992 4.273869 11.806134 11.364946 31 C 11.830737 11.211219 5.702408 13.138369 12.574317 32 H 2.737852 3.859106 4.307596 3.969868 4.826641 33 H 4.140044 4.492533 3.632638 5.471896 5.749118 34 H 2.893291 4.121992 4.799232 4.169380 5.116497 35 H 4.550608 3.846180 4.098476 5.568720 4.994161 36 H 3.347450 3.009944 5.347787 4.129452 3.849080 37 H 4.527764 4.636980 4.296857 5.489774 5.580047 38 H 4.022890 2.899624 4.939126 5.077610 4.220349 39 H 3.352806 1.084095 6.620288 3.867723 2.148174 40 H 2.152978 3.867071 8.657553 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715679 4.803226 7.103200 4.406088 5.371585 43 H 7.581586 8.340988 2.220599 8.923552 9.593706 44 H 5.798801 4.892126 7.953620 6.368395 5.533187 45 H 9.239626 9.540165 2.745860 10.611026 10.882781 46 H 7.393656 6.663118 2.671015 8.644876 8.016443 47 H 11.250683 11.179928 4.655730 12.619316 12.558677 48 H 9.812804 8.870141 4.630147 11.038657 10.193124 21 22 23 24 25 21 C 0.000000 22 C 6.876661 0.000000 23 C 5.078186 8.854899 0.000000 24 C 7.824582 2.538565 9.812295 0.000000 25 C 2.091044 7.662750 5.632868 7.947957 0.000000 26 C 8.829387 3.025450 11.106024 1.403794 9.023748 27 C 8.036827 3.778160 9.784874 1.403225 7.812169 28 C 9.876194 4.409444 12.213778 2.425971 9.857509 29 C 9.171622 4.960037 11.020387 2.426864 8.756679 30 C 10.036658 5.219097 12.180702 2.803779 9.740246 31 C 11.265855 6.624003 13.452529 4.232337 10.820490 32 H 4.950257 4.211220 4.844607 5.688424 6.038152 33 H 3.198082 3.824768 6.131997 4.665074 3.871317 34 H 2.646750 4.615212 5.107986 6.066474 4.137748 35 H 6.410845 4.871562 5.727249 4.901600 6.527969 36 H 6.153632 5.781592 4.315875 6.398568 6.582419 37 H 7.009738 4.634216 5.932768 5.355342 7.593267 38 H 3.677088 5.671044 5.124260 5.635890 3.138827 39 H 4.687618 7.285943 3.372894 7.435120 4.276390 40 H 5.058649 8.515408 2.162745 9.990319 6.336678 41 H 5.779245 9.440000 2.145544 9.850807 5.539168 42 H 1.081145 6.945189 5.176066 8.214201 3.150664 43 H 7.614919 1.080595 9.826307 2.948790 8.471273 44 H 3.136799 8.480344 6.223308 8.509471 1.081494 45 H 8.945853 2.727643 11.342278 2.165853 9.366167 46 H 7.472727 4.044676 8.889733 2.147374 7.147953 47 H 10.705024 5.068022 13.198557 3.408811 10.745027 48 H 9.527971 5.902218 11.180869 3.410001 8.893648 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141346 8.078519 7.520931 8.394569 33 H 5.708468 5.023718 6.822083 6.258303 7.064839 34 H 7.066133 6.560706 8.293992 7.866570 8.653626 35 H 6.255855 4.669001 7.193445 5.858948 7.028334 36 H 7.707176 6.350303 8.764365 7.592849 8.719458 37 H 6.542112 5.514610 7.633467 6.769577 7.737458 38 H 6.934658 5.331805 7.797830 6.407192 7.572421 39 H 8.812585 7.055119 9.703367 8.132242 9.405394 40 H 11.149430 10.262812 12.389804 11.594990 12.599700 41 H 11.223676 9.517504 12.161549 10.599218 11.882323 42 H 9.151803 8.583924 10.278359 9.774407 10.567568 43 H 2.916968 4.325221 4.253999 5.325393 5.300532 44 H 9.582631 8.226053 10.304299 9.050186 10.063724 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384786 3.251649 0.000000 34 H 10.016947 2.606218 1.778850 0.000000 35 H 8.269236 3.059450 4.266820 4.749617 0.000000 36 H 9.998140 2.496746 4.716832 4.526856 1.776020 37 H 9.044993 2.473780 4.854940 4.877592 1.774120 38 H 8.742493 4.034329 2.601248 3.460971 3.493048 39 H 10.555987 4.319698 4.530221 4.581098 3.546427 40 H 13.958610 4.494194 6.149632 4.650788 6.437660 41 H 13.028848 5.806657 6.602042 6.115930 5.556293 42 H 11.842560 4.914952 3.580114 2.546625 6.846560 43 H 6.634819 5.143026 4.667073 5.398036 5.927126 44 H 11.047482 6.969086 4.766396 5.189974 7.122486 45 H 4.580812 6.844862 5.865901 7.050700 6.737464 46 H 4.596481 5.573979 4.588133 6.089735 3.781778 47 H 2.676233 8.956399 7.684976 9.113133 8.222539 48 H 2.676185 8.049026 6.780320 8.413770 6.059080 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990472 4.822311 0.000000 39 H 3.172062 4.712608 2.411791 0.000000 40 H 4.930483 6.132243 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768183 2.498500 4.300606 42 H 6.420137 7.187042 4.508409 5.357726 4.702284 43 H 6.815459 5.592496 6.667496 8.347237 9.355081 44 H 7.266484 8.339001 3.662842 4.660633 7.154876 45 H 8.032679 6.783816 7.431919 9.306716 11.177773 46 H 5.499963 4.866945 4.470343 6.054636 9.518160 47 H 9.758743 8.563448 8.810120 10.753471 13.285552 48 H 7.825655 7.159818 6.524708 8.119431 11.945089 41 42 43 44 45 41 H 0.000000 42 H 6.242880 0.000000 43 H 10.485527 7.610382 0.000000 44 H 5.806688 4.167878 9.291136 0.000000 45 H 11.654253 9.146162 2.249352 10.006733 0.000000 46 H 8.509524 8.080170 4.798975 7.538694 4.298493 47 H 13.207004 11.060161 4.700285 11.197301 2.451451 48 H 10.551817 10.217255 6.348166 9.072581 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741422 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2526497816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 995. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3528 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2881 1264. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000456 -0.000003133 -0.000002095 2 9 0.000000296 -0.000002309 -0.000000784 3 9 -0.000000177 0.000001429 -0.000000239 4 8 -0.000000196 0.000001503 0.000000609 5 7 0.000000061 -0.000001061 0.000002923 6 7 0.000000078 -0.000000247 -0.000001341 7 7 -0.000000225 0.000000374 0.000003823 8 7 -0.000000094 -0.000001027 0.000005199 9 7 -0.000000325 0.000002390 0.000000013 10 6 -0.000000033 0.000000089 0.000000096 11 6 0.000000112 -0.000000388 -0.000001673 12 6 0.000000109 -0.000001324 0.000001311 13 6 -0.000000060 0.000000410 0.000000015 14 6 -0.000000031 0.000001097 -0.000002846 15 6 0.000000171 -0.000001064 -0.000001670 16 6 0.000000138 -0.000000765 -0.000000437 17 6 -0.000000244 0.000001998 0.000000342 18 6 0.000000222 -0.000001204 -0.000001455 19 6 0.000000075 -0.000000473 -0.000000500 20 6 -0.000000279 0.000002363 0.000000251 21 6 0.000000144 -0.000001905 0.000003785 22 6 0.000000404 -0.000002807 -0.000001870 23 6 -0.000000125 0.000001109 -0.000000153 24 6 0.000000086 -0.000000456 -0.000001151 25 6 -0.000000201 0.000000235 0.000005124 26 6 0.000000171 -0.000001371 -0.000001280 27 6 -0.000000143 0.000001207 -0.000000686 28 6 0.000000098 -0.000000669 -0.000000868 29 6 -0.000000319 0.000001957 -0.000000503 30 6 -0.000000176 0.000001006 -0.000000506 31 6 0.000000025 0.000001876 -0.000000358 32 1 0.000000238 -0.000001346 -0.000002140 33 1 0.000000113 -0.000001499 0.000001432 34 1 0.000000268 -0.000002501 0.000000881 35 1 -0.000000154 0.000002072 -0.000002450 36 1 -0.000000084 0.000001578 -0.000002917 37 1 0.000000065 0.000000720 -0.000004105 38 1 -0.000000241 0.000001533 0.000001793 39 1 -0.000000379 0.000002953 0.000000646 40 1 0.000000199 -0.000001442 -0.000000833 41 1 -0.000000443 0.000003582 0.000000525 42 1 0.000000212 -0.000003052 0.000003481 43 1 0.000000515 -0.000003816 -0.000002015 44 1 -0.000000365 0.000001191 0.000006084 45 1 0.000000379 -0.000002649 -0.000001595 46 1 -0.000000196 0.000001920 -0.000000653 47 1 0.000000216 -0.000001343 -0.000001068 48 1 -0.000000364 0.000003255 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001643 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 0.000000021 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 5.59D-11 DEPred=-3.51D-12 R=-1.59D+01 Trust test=-1.59D+01 RLast= 1.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-5.22370536D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.13665 -0.13665 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 -0.00000 0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 -0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 0.00000 -0.00000 2.04852 R47 2.65181 0.00000 -0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 -0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 -0.00000 0.00000 0.00000 1.86957 A3 2.09797 0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 -0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85445 A18 1.92018 -0.00000 0.00000 -0.00000 0.00000 1.92018 A19 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 -0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 -0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 -0.00000 0.00000 0.00000 1.94532 A26 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90527 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 -0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89932 -0.00000 -0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 0.00000 -0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 -0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D1 0.00711 0.00000 -0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72556 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 -0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 -0.00000 -0.00000 -3.11946 D13 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12777 D14 -2.06823 -0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 -0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 -0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 -0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24659 D32 -2.98885 -0.00000 0.00000 -0.00001 -0.00001 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00001 -0.00001 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82351 D35 1.22424 -0.00000 0.00000 -0.00001 -0.00001 1.22423 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00001 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89264 -0.00000 0.00000 -0.00001 -0.00001 -0.89265 D39 1.15748 0.00000 -0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 -0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92720 -0.00000 0.00000 -0.00002 -0.00001 1.92718 D64 -1.24574 -0.00000 0.00000 -0.00002 -0.00002 -1.24575 D65 -2.17265 -0.00000 0.00000 -0.00001 -0.00001 -2.17267 D66 0.93760 -0.00000 0.00000 -0.00002 -0.00002 0.93759 D67 -0.11051 -0.00000 0.00000 -0.00001 -0.00001 -0.11052 D68 2.99975 -0.00000 0.00000 -0.00002 -0.00002 2.99973 D69 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 0.00000 0.00000 3.13868 D87 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00185 D89 -3.12048 0.00000 -0.00000 0.00000 0.00000 -3.12048 D90 0.02143 -0.00000 -0.00000 0.00000 0.00000 0.02143 D91 0.02000 -0.00000 -0.00000 0.00000 0.00000 0.02000 D92 -3.12127 -0.00000 -0.00000 0.00000 -0.00000 -3.12127 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 0.00200 -0.00000 -0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13991 -0.00000 -0.00000 0.00000 0.00000 -3.13991 D105 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D106 0.00063 0.00000 -0.00000 0.00000 0.00000 0.00064 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D108 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 -0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D112 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D113 -0.00015 -0.00000 -0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 0.00000 0.00000 -0.00078 D117 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 0.00000 -0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.933339D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751644 -1.713767 2.562437 2 9 0 -3.569251 -1.143955 1.731352 3 9 0 -7.010166 -1.112407 -1.439007 4 8 0 -0.873665 0.291271 -1.258013 5 7 0 -2.131474 2.040660 0.731688 6 7 0 1.550473 -1.017442 0.229478 7 7 0 -1.824201 2.743507 -0.380968 8 7 0 -3.485752 3.761322 0.752628 9 7 0 8.661936 0.927541 -1.671019 10 6 0 -1.561456 -0.209436 -0.138598 11 6 0 -0.886584 -1.561867 0.255944 12 6 0 -1.438704 0.801558 1.026236 13 6 0 -3.038259 -0.457415 -0.476342 14 6 0 -0.805189 -2.513042 -0.941169 15 6 0 0.478584 -1.382886 0.865914 16 6 0 -3.968997 -0.908062 0.461430 17 6 0 -3.519361 -0.241674 -1.770113 18 6 0 2.652347 -0.968150 1.054884 19 6 0 -5.304110 -1.135613 0.170106 20 6 0 -4.850925 -0.455923 -2.113850 21 6 0 -3.122973 2.659233 1.391444 22 6 0 2.404351 -1.315398 2.360727 23 6 0 -5.722295 -0.899872 -1.131297 24 6 0 3.949168 -0.565485 0.491106 25 6 0 -2.666653 3.762962 -0.324953 26 6 0 5.113470 -0.519737 1.274014 27 6 0 4.034978 -0.215374 -0.865028 28 6 0 6.325605 -0.137032 0.724140 29 6 0 5.242161 0.168947 -1.426822 30 6 0 6.397475 0.210529 -0.633515 31 6 0 7.645519 0.605700 -1.205357 32 1 0 -1.526742 -2.011910 1.020668 33 1 0 -0.380801 1.026763 1.183420 34 1 0 -1.859967 0.400839 1.948007 35 1 0 -0.152247 -2.099662 -1.711236 36 1 0 -1.796755 -2.677397 -1.370557 37 1 0 -0.403612 -3.479053 -0.624223 38 1 0 -1.072804 1.246460 -1.314449 39 1 0 -2.815684 0.097132 -2.521985 40 1 0 -5.988983 -1.484020 0.933918 41 1 0 -5.210742 -0.284946 -3.122161 42 1 0 -3.536304 2.282156 2.316563 43 1 0 3.087459 -1.360497 3.196799 44 1 0 -2.681047 4.529532 -1.087706 45 1 0 5.079895 -0.786030 2.325154 46 1 0 3.137059 -0.249071 -1.471438 47 1 0 7.218693 -0.105837 1.339001 48 1 0 5.296480 0.437665 -2.476476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753222 4.678896 0.000000 4 O 4.610601 4.273448 6.297596 0.000000 5 N 5.075404 3.634323 6.201241 2.932807 0.000000 6 N 2.562361 5.336966 8.722236 3.130783 4.812581 7 N 5.930085 4.755991 6.548416 2.772398 1.351449 8 N 7.155944 5.002661 6.401406 4.786119 2.189792 9 N 9.352614 12.863482 15.806012 9.565725 11.113493 10 C 3.861222 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369704 2.392980 3.841130 12 C 3.672111 2.970090 6.386068 2.407791 1.449849 13 C 5.017566 2.372172 4.139056 2.420126 2.919242 14 C 3.916354 4.081275 6.380546 2.822986 5.029283 15 C 1.749924 4.146208 7.840102 3.023648 4.307097 16 C 5.229516 1.352089 3.591953 3.738444 3.484894 17 C 6.259355 3.616193 3.612967 2.746995 3.659820 18 C 2.537978 6.260734 9.980203 4.400953 5.660594 19 C 6.536794 2.333944 2.345295 4.868713 4.524346 20 C 7.405310 4.111162 2.355570 4.136345 4.661054 21 C 5.958775 3.844338 6.111219 4.205503 1.342007 22 C 1.711966 6.009112 10.154424 5.140239 5.872870 23 C 7.497865 3.590255 1.341071 4.994406 5.001143 24 C 3.979086 7.641954 11.141430 5.201265 6.619975 25 C 7.072223 5.396379 6.623930 4.017219 2.090271 26 C 4.702262 8.717136 12.437617 6.550930 7.703179 27 C 4.977247 8.088742 11.096366 4.950343 6.757538 28 C 6.077374 9.996827 13.545234 7.479430 8.732960 29 C 6.294723 9.451918 12.319154 6.119378 7.907778 30 C 6.767011 10.332611 13.496808 7.298355 8.829276 31 C 8.191564 11.724190 14.757900 8.525147 10.069799 32 H 2.767125 2.330292 6.076764 3.305078 4.107619 33 H 3.270264 3.895954 7.443229 2.597010 2.072897 34 H 3.416079 2.314083 6.347151 3.356093 2.059650 35 H 4.385227 4.943754 6.933962 2.538191 5.198796 36 H 4.784492 3.887805 5.443670 3.110908 5.176054 37 H 3.821734 4.585050 7.064804 3.852009 5.940642 38 H 5.207860 4.606868 6.389995 0.977358 2.436844 39 H 6.469663 4.494334 4.497723 2.325243 3.851212 40 H 6.938365 2.570340 2.609920 5.841463 5.229210 41 H 8.360995 5.195092 2.599159 4.755767 5.453668 42 H 5.866375 3.475888 6.139632 4.881687 2.131596 43 H 2.446067 6.819546 11.113698 6.185805 6.699395 44 H 8.005354 6.397222 7.120124 4.610693 3.131567 45 H 4.432918 8.676891 12.666690 7.031681 7.907791 46 H 4.909958 7.485538 10.183938 4.052583 6.152566 47 H 6.775320 10.844877 14.532410 8.508139 9.612590 48 H 7.118627 9.940248 12.447193 6.291008 8.248419 6 7 8 9 10 6 N 0.000000 7 N 5.089775 0.000000 8 N 6.962315 2.254271 0.000000 9 N 7.613656 10.720123 12.707112 0.000000 10 C 3.236117 2.974499 4.501568 10.399941 0.000000 11 C 2.497268 4.452081 5.944637 10.054083 1.562109 12 C 3.588700 2.428991 3.609082 10.455334 1.547260 13 C 4.676353 3.424753 4.416827 11.842294 1.535094 14 C 3.025951 5.383634 7.030080 10.099344 2.553951 15 C 1.299056 4.887193 6.495512 8.873633 2.558866 16 C 5.525424 4.317839 4.703347 12.940527 2.577666 17 C 5.504852 3.703322 4.731737 12.237683 2.548779 18 C 1.377625 5.989787 7.754710 6.865811 4.444792 19 C 6.855859 5.240326 5.256019 14.237163 3.867889 20 C 6.839911 4.732894 5.278783 13.590713 3.844864 21 C 6.058812 2.198945 1.324499 12.298842 3.606747 22 C 2.315191 6.470878 7.940553 7.774517 4.816369 23 C 7.399911 5.388166 5.502548 14.509887 4.332982 24 C 2.454883 6.711313 8.606258 5.395748 5.557902 25 C 6.398735 1.323689 1.353553 11.755358 4.127485 26 C 3.746160 7.843406 9.620079 4.833161 6.829817 27 C 2.830905 6.581738 8.659809 4.833696 5.643386 28 C 4.880748 8.714248 10.557495 3.511203 7.934437 29 C 4.216564 7.593131 9.686672 3.511404 6.934832 30 C 5.074061 8.606725 10.592813 2.591969 7.985355 31 C 6.468612 9.742969 11.734430 1.163411 9.304344 32 H 3.329294 4.966594 6.102440 10.940508 2.143366 33 H 2.969612 2.734579 4.159822 9.483077 2.160987 34 H 4.073814 3.303558 3.919815 11.139354 2.194416 35 H 2.799433 5.293517 7.178720 9.319625 2.834081 36 H 4.064419 5.510557 6.986969 11.066620 2.768379 37 H 3.256805 6.387291 7.988638 10.134002 3.502403 38 H 3.793488 1.917585 4.052117 9.746488 1.934177 39 H 5.279787 3.545461 4.959675 11.539042 2.710647 40 H 7.586654 6.078348 5.814864 15.074838 4.730523 41 H 7.581825 5.306065 5.861900 14.000970 4.714302 42 H 6.412377 3.228129 2.153225 12.904761 4.016948 43 H 3.359316 7.332644 8.684129 7.746326 5.836285 44 H 7.099976 2.103223 2.150471 11.915446 4.961059 45 H 4.111232 8.212629 9.824539 5.633537 7.107045 46 H 2.449646 5.895655 8.055517 5.652302 4.884064 47 H 5.847288 9.635922 11.396661 3.494430 8.904215 48 H 4.844801 7.772526 9.929824 3.495001 7.274318 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531156 3.906225 3.070549 0.000000 15 C 1.505916 2.910927 3.876382 2.488147 0.000000 16 C 3.157681 3.105508 1.395984 3.814830 4.491107 17 C 3.574819 3.638273 1.397084 3.634968 4.922862 18 C 3.676253 4.457509 5.915108 4.280826 2.221027 19 C 4.438873 4.407601 2.451923 4.834515 5.829652 20 C 4.749214 4.804648 2.442783 4.687739 6.175914 21 C 4.910038 2.533988 3.634460 6.129081 5.439312 22 C 3.914219 4.586006 6.197347 4.757942 2.438770 23 C 5.074128 5.089102 2.797996 5.178455 6.532461 24 C 4.942932 5.584294 7.054911 5.333694 3.585189 25 C 5.644457 3.479006 4.239410 6.575181 6.147393 26 C 6.174395 6.688663 8.337765 6.626525 4.732203 27 C 5.224117 5.879815 7.088042 5.358385 4.123977 28 C 7.366481 7.826667 9.445939 7.698500 5.979959 29 C 6.587028 7.145044 8.358295 6.633202 5.509673 30 C 7.549175 8.031799 9.460652 7.706546 6.310351 31 C 8.923595 9.356361 10.761264 9.011705 7.720726 32 H 1.094141 2.814850 2.634802 2.149553 2.107356 33 H 2.795896 1.092971 3.466941 4.150205 2.577938 34 H 2.768170 1.089816 2.828859 4.236815 3.133915 35 H 2.167550 4.191157 3.542739 1.090972 2.748348 36 H 2.172171 4.239805 2.696159 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718950 38 H 3.222967 2.410525 2.732879 3.787455 3.751567 39 H 3.767040 3.870680 2.131130 3.654323 4.951820 40 H 5.147832 5.092879 3.427757 5.607723 6.468715 41 H 5.633868 5.711213 3.427796 5.397226 7.034107 42 H 5.103301 2.873507 3.943808 6.408255 5.626388 43 H 4.947948 5.465526 7.199440 5.796882 3.498536 44 H 6.490811 4.462057 5.036964 7.289593 6.982592 45 H 6.362580 6.833723 8.594231 6.948788 4.863917 46 H 4.571323 5.317876 6.258449 4.576906 3.717021 47 H 8.305935 8.710437 10.422291 8.681963 6.876317 48 H 7.049435 7.600271 8.617981 6.949403 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648157 6.826298 0.000000 19 C 1.385344 2.783685 8.007252 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782363 4.309040 6.828286 4.544214 4.997709 22 C 6.662794 7.301170 1.373794 8.015705 8.567355 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925627 7.810050 1.470282 9.276380 9.178204 25 C 4.912531 4.341971 7.251147 5.585454 5.076435 26 C 9.127009 9.158046 2.511219 10.493994 10.524774 27 C 8.142660 7.608410 2.482821 9.441234 8.976452 28 C 10.326778 10.156555 3.780605 11.685649 11.535628 29 C 9.464189 8.777854 3.762843 10.745971 10.135722 30 C 10.483982 9.991996 4.273869 11.806142 11.364948 31 C 11.830750 11.211224 5.702409 13.138378 12.574320 32 H 2.737853 3.859110 4.307596 3.969870 4.826644 33 H 4.140044 4.492532 3.632655 5.471896 5.749118 34 H 2.893292 4.121993 4.799247 4.169381 5.116498 35 H 4.550600 3.846172 4.098474 5.568710 4.994151 36 H 3.347440 3.009944 5.347784 4.129441 3.849076 37 H 4.527760 4.636979 4.296849 5.489768 5.580044 38 H 4.022890 2.899623 4.939128 5.077610 4.220349 39 H 3.352806 1.084095 6.620285 3.867722 2.148173 40 H 2.152978 3.867071 8.657559 1.083442 3.411898 41 H 3.843479 2.165798 8.929874 3.401672 1.084156 42 H 3.715674 4.803220 7.103220 4.406082 5.371579 43 H 7.581590 8.340986 2.220599 8.923557 9.593705 44 H 5.798798 4.892122 7.953634 6.368392 5.533182 45 H 9.239633 9.540165 2.745860 10.611033 10.882781 46 H 7.393665 6.663122 2.671015 8.644881 8.016444 47 H 11.250693 11.179930 4.655730 12.619324 12.558679 48 H 9.812815 8.870147 4.630147 11.038665 10.193127 21 22 23 24 25 21 C 0.000000 22 C 6.876664 0.000000 23 C 5.078181 8.854901 0.000000 24 C 7.824614 2.538564 9.812298 0.000000 25 C 2.091044 7.662748 5.632864 7.947987 0.000000 26 C 8.829419 3.025450 11.106027 1.403794 9.023776 27 C 8.036871 3.778160 9.784876 1.403225 7.812215 28 C 9.876235 4.409444 12.213782 2.425971 9.857549 29 C 9.171674 4.960037 11.020390 2.426864 8.756735 30 C 10.036709 5.219097 12.180706 2.803780 9.740298 31 C 11.265913 6.624003 13.452534 4.232337 10.820551 32 H 4.950253 4.211220 4.844610 5.688424 6.038149 33 H 3.198084 3.824767 6.131998 4.665102 3.871317 34 H 2.646750 4.615216 5.107988 6.066497 4.137748 35 H 6.410843 4.871565 5.727238 4.901593 6.527969 36 H 6.153627 5.781593 4.315866 6.398562 6.582419 37 H 7.009735 4.634218 5.932764 5.355326 7.593267 38 H 3.677088 5.671036 5.124261 5.635901 3.138828 39 H 4.687613 7.285938 3.372894 7.435119 4.276386 40 H 5.058644 8.515414 2.162745 9.990326 6.336675 41 H 5.779239 9.439997 2.145544 9.850805 5.539163 42 H 1.081145 6.945195 5.176060 8.214234 3.150664 43 H 7.614919 1.080595 9.826309 2.948789 8.471268 44 H 3.136799 8.480340 6.223304 8.509500 1.081494 45 H 8.945876 2.727642 11.342280 2.165852 9.366185 46 H 7.472772 4.044676 8.889735 2.147374 7.148001 47 H 10.705065 5.068022 13.198561 3.408812 10.745065 48 H 9.528030 5.902218 11.180873 3.410001 8.893714 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718333 2.452913 2.452740 1.428558 32 H 6.810520 6.141345 8.078518 7.520930 8.394568 33 H 5.708492 5.023758 6.822114 6.258347 7.064879 34 H 7.066156 6.560736 8.294019 7.866604 8.653659 35 H 6.255850 4.668989 7.193438 5.858935 7.028323 36 H 7.707170 6.350293 8.764357 7.592837 8.719447 37 H 6.542098 5.514586 7.633449 6.769550 7.737434 38 H 6.934666 5.331827 7.797844 6.407218 7.572443 39 H 8.812584 7.055121 9.703367 8.132245 9.405396 40 H 11.149438 10.262819 12.389813 11.594998 12.599709 41 H 11.223674 9.517501 12.161547 10.599216 11.882322 42 H 9.151837 8.583967 10.278402 9.774458 10.567619 43 H 2.916968 4.325221 4.253998 5.325393 5.300531 44 H 9.582658 8.226099 10.304339 9.050244 10.063778 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794766 0.000000 33 H 8.384829 3.251646 0.000000 34 H 10.016983 2.606215 1.778850 0.000000 35 H 8.269224 3.059450 4.266826 4.749618 0.000000 36 H 9.998128 2.496746 4.716835 4.526853 1.776020 37 H 9.044967 2.473781 4.854942 4.877591 1.774120 38 H 8.742519 4.034329 2.601247 3.460971 3.493050 39 H 10.555990 4.319702 4.530221 4.581098 3.546422 40 H 13.958620 4.494195 6.149633 4.650789 6.437650 41 H 13.028847 5.806661 6.602041 6.115930 5.556283 42 H 11.842618 4.914946 3.580116 2.546624 6.846557 43 H 6.634819 5.143027 4.667069 5.398037 5.927130 44 H 11.047546 6.969084 4.766396 5.189974 7.122487 45 H 4.580813 6.844861 5.865917 7.050716 6.737462 46 H 4.596482 5.573978 4.588176 6.089767 3.781763 47 H 2.676233 8.956398 7.685004 9.113159 8.222532 48 H 2.676185 8.049025 6.780369 8.413807 6.059064 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990478 4.822313 0.000000 39 H 3.172068 4.712610 2.411790 0.000000 40 H 4.930469 6.132237 6.056359 4.951074 0.000000 41 H 4.521864 6.288921 4.768182 2.498499 4.300607 42 H 6.420129 7.187038 4.508409 5.357721 4.702278 43 H 6.815461 5.592500 6.667486 8.347231 9.355088 44 H 7.266485 8.339002 3.662842 4.660628 7.154873 45 H 8.032675 6.783807 7.431920 9.306713 11.177781 46 H 5.499952 4.866920 4.470370 6.054640 9.518166 47 H 9.758736 8.563431 8.810132 10.753471 13.285563 48 H 7.825641 7.159788 6.524741 8.119436 11.945097 41 42 43 44 45 41 H 0.000000 42 H 6.242874 0.000000 43 H 10.485524 7.610386 0.000000 44 H 5.806682 4.167878 9.291129 0.000000 45 H 11.654251 9.146187 2.249351 10.006750 0.000000 46 H 8.509522 8.080213 4.798975 7.538743 4.298493 47 H 13.207002 11.060204 4.700285 11.197339 2.451452 48 H 10.551815 10.217312 6.348166 9.072651 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741427 0.0622863 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2520402999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1442. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3518. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2536 2089. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000458 -0.000003131 -0.000002182 2 9 0.000000296 -0.000002307 -0.000000801 3 9 -0.000000181 0.000001431 -0.000000223 4 8 -0.000000180 0.000001433 0.000000557 5 7 0.000000068 -0.000001043 0.000002863 6 7 0.000000082 -0.000000236 -0.000001430 7 7 -0.000000268 0.000000333 0.000003824 8 7 -0.000000113 -0.000000972 0.000005192 9 7 -0.000000233 0.000002450 -0.000000031 10 6 -0.000000001 0.000000062 0.000000146 11 6 0.000000047 -0.000000313 -0.000001647 12 6 0.000000078 -0.000001291 0.000001317 13 6 -0.000000092 0.000000435 -0.000000104 14 6 -0.000000012 0.000001080 -0.000002889 15 6 0.000000193 -0.000001114 -0.000001582 16 6 0.000000087 -0.000000773 -0.000000351 17 6 -0.000000217 0.000001975 0.000000371 18 6 0.000000125 -0.000001202 -0.000001403 19 6 0.000000119 -0.000000469 -0.000000455 20 6 -0.000000319 0.000002353 0.000000265 21 6 0.000000169 -0.000001983 0.000003886 22 6 0.000000417 -0.000002862 -0.000001837 23 6 -0.000000106 0.000001144 -0.000000220 24 6 0.000000118 -0.000000466 -0.000001113 25 6 -0.000000153 0.000000224 0.000005127 26 6 0.000000270 -0.000001355 -0.000001268 27 6 -0.000000095 0.000001247 -0.000000848 28 6 0.000000110 -0.000000594 -0.000001080 29 6 -0.000000057 0.000001966 -0.000000376 30 6 -0.000000013 0.000001082 -0.000000613 31 6 -0.000000514 0.000001679 -0.000000110 32 1 0.000000255 -0.000001358 -0.000002140 33 1 0.000000111 -0.000001502 0.000001443 34 1 0.000000277 -0.000002501 0.000000858 35 1 -0.000000156 0.000002072 -0.000002442 36 1 -0.000000073 0.000001588 -0.000002905 37 1 0.000000057 0.000000734 -0.000004096 38 1 -0.000000246 0.000001556 0.000001812 39 1 -0.000000364 0.000002938 0.000000646 40 1 0.000000187 -0.000001435 -0.000000835 41 1 -0.000000449 0.000003582 0.000000515 42 1 0.000000223 -0.000003014 0.000003460 43 1 0.000000546 -0.000003826 -0.000001981 44 1 -0.000000367 0.000001203 0.000006066 45 1 0.000000381 -0.000002651 -0.000001572 46 1 -0.000000219 0.000001925 -0.000000641 47 1 0.000000159 -0.000001351 -0.000001065 48 1 -0.000000408 0.000003257 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000039 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= -4.96D-11 DEPred=-1.93D-12 R= 2.56D+01 Trust test= 2.56D+01 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.80742874D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621602D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 -0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 -0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85445 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 -0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D5 -2.80482 0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72555 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11946 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12777 0.00000 0.00000 0.00001 0.00001 2.12778 D14 -2.06823 0.00000 0.00000 0.00001 0.00001 -2.06822 D15 -0.01047 0.00000 0.00000 0.00001 0.00001 -0.01046 D16 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00001 0.00001 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00001 0.00001 -0.92453 D31 1.24659 0.00000 0.00000 0.00001 0.00001 1.24661 D32 -2.98885 0.00000 0.00000 0.00001 0.00001 -2.98884 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82351 0.00000 0.00000 0.00001 0.00001 -0.82349 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22425 D36 1.17167 0.00000 0.00000 0.00001 0.00001 1.17168 D37 -2.94039 0.00000 0.00000 0.00001 0.00001 -2.94037 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89264 D39 1.15748 -0.00000 0.00000 -0.00000 -0.00000 1.15747 D40 -0.92715 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12352 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00001 0.00001 1.06210 D62 -1.02574 0.00000 0.00000 0.00001 0.00001 -1.02573 D63 1.92718 0.00000 0.00000 0.00003 0.00003 1.92721 D64 -1.24575 0.00000 0.00000 0.00003 0.00003 -1.24572 D65 -2.17267 0.00000 0.00000 0.00003 0.00003 -2.17263 D66 0.93759 0.00000 0.00000 0.00003 0.00003 0.93762 D67 -0.11052 0.00000 0.00000 0.00003 0.00003 -0.11049 D68 2.99973 0.00000 0.00000 0.00003 0.00003 2.99977 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00787 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D87 -3.14054 -0.00000 0.00000 -0.00001 -0.00001 -3.14055 D88 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12048 -0.00000 0.00000 0.00000 0.00000 -3.12047 D90 0.02143 -0.00000 0.00000 0.00001 0.00001 0.02144 D91 0.02000 -0.00000 0.00000 0.00001 0.00001 0.02001 D92 -3.12127 0.00000 0.00000 0.00001 0.00001 -3.12126 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00200 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D105 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D107 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D121 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.169730D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751641 -1.713845 2.562423 2 9 0 -3.569243 -1.143929 1.731368 3 9 0 -7.010188 -1.112367 -1.438957 4 8 0 -0.873666 0.291224 -1.258040 5 7 0 -2.131427 2.040655 0.731655 6 7 0 1.550461 -1.017461 0.229478 7 7 0 -1.824156 2.743483 -0.381014 8 7 0 -3.485670 3.761345 0.752593 9 7 0 8.661895 0.927663 -1.670979 10 6 0 -1.561452 -0.209460 -0.138612 11 6 0 -0.886594 -1.561895 0.255939 12 6 0 -1.438675 0.801545 1.026210 13 6 0 -3.038262 -0.457423 -0.476339 14 6 0 -0.805208 -2.513078 -0.941170 15 6 0 0.478575 -1.382925 0.865909 16 6 0 -3.968997 -0.908044 0.461447 17 6 0 -3.519373 -0.241692 -1.770108 18 6 0 2.652336 -0.968182 1.054883 19 6 0 -5.304117 -1.135579 0.170139 20 6 0 -4.850943 -0.455925 -2.113830 21 6 0 -3.122904 2.659256 1.391418 22 6 0 2.404346 -1.315465 2.360718 23 6 0 -5.722310 -0.899848 -1.131263 24 6 0 3.949152 -0.565489 0.491113 25 6 0 -2.666586 3.762956 -0.324999 26 6 0 5.113457 -0.519754 1.274019 27 6 0 4.034953 -0.215332 -0.865010 28 6 0 6.325586 -0.137018 0.724152 29 6 0 5.242130 0.169020 -1.426795 30 6 0 6.397446 0.210589 -0.633491 31 6 0 7.645484 0.605794 -1.205324 32 1 0 -1.526756 -2.011928 1.020665 33 1 0 -0.380767 1.026735 1.183383 34 1 0 -1.859937 0.400842 1.947988 35 1 0 -0.152258 -2.099710 -1.711237 36 1 0 -1.796775 -2.677422 -1.370560 37 1 0 -0.403645 -3.479092 -0.624217 38 1 0 -1.072791 1.246417 -1.314484 39 1 0 -2.815698 0.097094 -2.521991 40 1 0 -5.988988 -1.483966 0.933962 41 1 0 -5.210768 -0.284954 -3.122140 42 1 0 -3.536231 2.282199 2.316546 43 1 0 3.087456 -1.360579 3.196787 44 1 0 -2.680974 4.529517 -1.087761 45 1 0 5.079889 -0.786082 2.325150 46 1 0 3.137032 -0.249018 -1.471417 47 1 0 7.218675 -0.105833 1.339011 48 1 0 5.296442 0.437774 -2.476441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753217 4.678896 0.000000 4 O 4.610624 4.273449 6.297596 0.000000 5 N 5.075437 3.634324 6.201243 2.932806 0.000000 6 N 2.562361 5.336950 8.722236 3.130776 4.812541 7 N 5.930119 4.755992 6.548417 2.772395 1.351449 8 N 7.155976 5.002669 6.401422 4.786121 2.189792 9 N 9.352613 12.863444 15.806004 9.565693 11.113379 10 C 3.861238 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090015 6.369706 2.392979 3.841130 12 C 3.672141 2.970089 6.386068 2.407791 1.449849 13 C 5.017573 2.372173 4.139056 2.420126 2.919245 14 C 3.916339 4.081289 6.380562 2.822978 5.029282 15 C 1.749923 4.146200 7.840102 3.023655 4.307092 16 C 5.229516 1.352089 3.591953 3.738444 3.484896 17 C 6.259362 3.616193 3.612967 2.746995 3.659824 18 C 2.537978 6.260716 9.980201 4.400955 5.660562 19 C 6.536789 2.333944 2.345295 4.868713 4.524347 20 C 7.405312 4.111162 2.355570 4.136345 4.661057 21 C 5.958805 3.844346 6.111231 4.205505 1.342007 22 C 1.711966 6.009099 10.154420 5.140255 5.872872 23 C 7.497863 3.590255 1.341071 4.994405 5.001146 24 C 3.979085 7.641929 11.141426 5.201256 6.619916 25 C 7.072257 5.396383 6.623939 4.017219 2.090271 26 C 4.702263 8.717112 12.437612 6.550927 7.703129 27 C 4.977246 8.088712 11.096362 4.950314 6.757445 28 C 6.077374 9.996798 13.545229 7.479418 8.732891 29 C 6.294723 9.451885 12.319148 6.119344 7.907671 30 C 6.767010 10.332578 13.496802 7.298331 8.829181 31 C 8.191563 11.724154 14.757892 8.525118 10.069692 32 H 2.767122 2.330295 6.076757 3.305077 4.107625 33 H 3.270301 3.895952 7.443229 2.597012 2.072897 34 H 3.416104 2.314080 6.347148 3.356093 2.059650 35 H 4.385212 4.943767 6.933988 2.538185 5.198792 36 H 4.784480 3.887827 5.443689 3.110892 5.176054 37 H 3.821708 4.585061 7.064815 3.852004 5.940641 38 H 5.207889 4.606868 6.389995 0.977358 2.436843 39 H 6.469673 4.494333 4.497723 2.325241 3.851216 40 H 6.938357 2.570340 2.609920 5.841463 5.229212 41 H 8.360999 5.195092 2.599160 4.755766 5.453671 42 H 5.866402 3.475899 6.139647 4.881690 2.131596 43 H 2.446068 6.819533 11.113692 6.185825 6.699404 44 H 8.005389 6.397226 7.120132 4.610692 3.131567 45 H 4.432919 8.676872 12.666686 7.031689 7.907765 46 H 4.909956 7.485508 10.183934 4.052541 6.152462 47 H 6.775320 10.844849 14.532404 8.508131 9.612528 48 H 7.118626 9.940212 12.447187 6.290963 8.248294 6 7 8 9 10 6 N 0.000000 7 N 5.089739 0.000000 8 N 6.962274 2.254271 0.000000 9 N 7.613654 10.720003 12.706958 0.000000 10 C 3.236103 2.974498 4.501572 10.399905 0.000000 11 C 2.497268 4.452079 5.944640 10.054082 1.562109 12 C 3.588663 2.428991 3.609082 10.455250 1.547260 13 C 4.676345 3.424754 4.416838 11.842268 1.535094 14 C 3.025965 5.383629 7.030085 10.099374 2.553950 15 C 1.299056 4.887191 6.495506 8.873631 2.558866 16 C 5.525415 4.317840 4.703358 12.940499 2.577667 17 C 5.504851 3.703324 4.731750 12.237667 2.548779 18 C 1.377625 5.989761 7.754671 6.865810 4.444784 19 C 6.855853 5.240326 5.256032 14.237140 3.867889 20 C 6.839912 4.732896 5.278799 13.590704 3.844865 21 C 6.058770 2.198944 1.324499 12.298706 3.606751 22 C 2.315191 6.470887 7.940552 7.774517 4.816374 23 C 7.399909 5.388167 5.502563 14.509874 4.332982 24 C 2.454882 6.711257 8.606186 5.395748 5.557883 25 C 6.398697 1.323689 1.353553 11.755213 4.127487 26 C 3.746160 7.843361 9.620014 4.833160 6.829803 27 C 2.830904 6.581641 8.659698 4.833696 5.643354 28 C 4.880747 8.714181 10.557404 3.511202 7.934417 29 C 4.216562 7.593017 9.686538 3.511404 6.934796 30 C 5.074060 8.606627 10.592690 2.591969 7.985325 31 C 6.468610 9.742857 11.734288 1.163411 9.304310 32 H 3.329296 4.966597 6.102450 10.940510 2.143367 33 H 2.969565 2.734581 4.159820 9.482981 2.160987 34 H 4.073779 3.303558 3.919816 11.139273 2.194416 35 H 2.799445 5.293510 7.178722 9.319652 2.834082 36 H 4.064429 5.510549 6.986978 11.066646 2.768377 37 H 3.256831 6.387287 7.988643 10.134062 3.502403 38 H 3.793470 1.917582 4.052117 9.746425 1.934177 39 H 5.279788 3.545463 4.959687 11.539029 2.710646 40 H 7.586647 6.078348 5.814876 15.074814 4.730523 41 H 7.581829 5.306067 5.861916 14.000967 4.714302 42 H 6.412336 3.228129 2.153225 12.904627 4.016954 43 H 3.359316 7.332661 8.684134 7.746326 5.836292 44 H 7.099939 2.103223 2.150471 11.915292 4.961059 45 H 4.111233 8.212611 9.824501 5.633536 7.107040 46 H 2.449644 5.895543 8.055397 5.652301 4.884024 47 H 5.847288 9.635863 11.396576 3.494429 8.904197 48 H 4.844800 7.772389 9.929667 3.495001 7.274275 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906224 3.070556 0.000000 15 C 1.505916 2.910920 3.876381 2.488147 0.000000 16 C 3.157683 3.105508 1.395984 3.814844 4.491103 17 C 3.574818 3.638274 1.397084 3.634973 4.922864 18 C 3.676253 4.457480 5.915102 4.280834 2.221027 19 C 4.438875 4.407600 2.451923 4.834531 5.829649 20 C 4.749214 4.804649 2.442783 4.687749 6.175916 21 C 4.910042 2.533988 3.634470 6.129088 5.439306 22 C 3.914220 4.586007 6.197348 4.757938 2.438770 23 C 5.074129 5.089101 2.797995 5.178469 6.532461 24 C 4.942932 5.584245 7.054899 5.333711 3.585188 25 C 5.644457 3.479007 4.239416 6.575181 6.147390 26 C 6.174395 6.688623 8.337755 6.626537 4.732203 27 C 5.224116 5.879742 7.088022 5.358413 4.123976 28 C 7.366481 7.826614 9.445924 7.698517 5.979959 29 C 6.587027 7.144962 8.358271 6.633233 5.509672 30 C 7.549174 8.031727 9.460631 7.706572 6.310350 31 C 8.923594 9.356282 10.761240 9.011733 7.720724 32 H 1.094140 2.814857 2.634798 2.149553 2.107356 33 H 2.795893 1.092971 3.466942 4.150198 2.577930 34 H 2.768170 1.089816 2.828857 4.236817 3.133905 35 H 2.167550 4.191152 3.542752 1.090972 2.748346 36 H 2.172171 4.239805 2.696166 1.092973 3.443070 37 H 2.164153 4.703089 4.011678 1.093112 2.718952 38 H 3.222966 2.410525 2.732880 3.787448 3.751572 39 H 3.767038 3.870681 2.131130 3.654321 4.951824 40 H 5.147835 5.092878 3.427757 5.607741 6.468710 41 H 5.633868 5.711214 3.427796 5.397233 7.034110 42 H 5.103307 2.873508 3.943820 6.408267 5.626381 43 H 4.947949 5.465533 7.199443 5.796876 3.498536 44 H 6.490811 4.462058 5.036969 7.289590 6.982589 45 H 6.362582 6.833702 8.594227 6.948793 4.863917 46 H 4.571321 5.317793 6.258424 4.576941 3.717019 47 H 8.305935 8.710390 10.422277 8.681978 6.876316 48 H 7.049434 7.600178 8.617952 6.949440 6.139877 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648146 6.826299 0.000000 19 C 1.385343 2.783685 8.007243 0.000000 20 C 2.759401 1.391805 8.161026 2.425657 0.000000 21 C 3.782374 4.309052 6.828248 4.544225 4.997722 22 C 6.662787 7.301175 1.373794 8.015697 8.567358 23 C 2.368734 2.386257 8.655554 1.387120 1.386284 24 C 7.925611 7.810046 1.470282 9.276368 9.178203 25 C 4.912537 4.341980 7.251116 5.585461 5.076444 26 C 9.126994 9.158044 2.511219 10.493981 10.524774 27 C 8.142639 7.608399 2.482821 9.441219 8.976447 28 C 10.326758 10.156549 3.780605 11.685634 11.535625 29 C 9.464164 8.777840 3.762843 10.745953 10.135714 30 C 10.483958 9.991985 4.273869 11.806124 11.364942 31 C 11.830723 11.211210 5.702408 13.138357 12.574312 32 H 2.737851 3.859103 4.307597 3.969866 4.826637 33 H 4.140043 4.492534 3.632619 5.471895 5.749119 34 H 2.893290 4.121992 4.799216 4.169378 5.116496 35 H 4.550617 3.846187 4.098478 5.568731 4.994172 36 H 3.347461 3.009944 5.347790 4.129465 3.849084 37 H 4.527769 4.636980 4.296867 5.489780 5.580049 38 H 4.022890 2.899624 4.939122 5.077610 4.220350 39 H 3.352806 1.084095 6.620290 3.867722 2.148174 40 H 2.152978 3.867071 8.657548 1.083442 3.411898 41 H 3.843479 2.165798 8.929878 3.401673 1.084156 42 H 3.715687 4.803233 7.103178 4.406097 5.371594 43 H 7.581583 8.340992 2.220599 8.923549 9.593708 44 H 5.798803 4.892130 7.953604 6.368398 5.533191 45 H 9.239622 9.540168 2.745861 10.611022 10.882783 46 H 7.393642 6.663107 2.671015 8.644865 8.016437 47 H 11.250674 11.179926 4.655730 12.619308 12.558676 48 H 9.812787 8.870129 4.630147 11.038645 10.193116 21 22 23 24 25 21 C 0.000000 22 C 6.876660 0.000000 23 C 5.078193 8.854898 0.000000 24 C 7.824545 2.538565 9.812292 0.000000 25 C 2.091044 7.662753 5.632872 7.947922 0.000000 26 C 8.829356 3.025451 11.106021 1.403794 9.023720 27 C 8.036768 3.778160 9.784868 1.403226 7.812107 28 C 9.876151 4.409444 12.213774 2.425970 9.857468 29 C 9.171554 4.960037 11.020380 2.426864 8.756605 30 C 10.036598 5.219097 12.180695 2.803779 9.740183 31 C 11.265787 6.624003 13.452522 4.232337 10.820417 32 H 4.950264 4.211220 4.844604 5.688425 6.038155 33 H 3.198081 3.824771 6.131997 4.665041 3.871317 34 H 2.646751 4.615210 5.107985 6.066448 4.137748 35 H 6.410846 4.871559 5.727261 4.901606 6.527967 36 H 6.153638 5.781590 4.315884 6.398575 6.582419 37 H 7.009741 4.634213 5.932773 5.355360 7.593266 38 H 3.677088 5.671052 5.124260 5.635876 3.138827 39 H 4.687623 7.285948 3.372894 7.435119 4.276395 40 H 5.058655 8.515403 2.162745 9.990312 6.336681 41 H 5.779252 9.440003 2.145544 9.850809 5.539173 42 H 1.081145 6.945185 5.176075 8.214164 3.150664 43 H 7.614920 1.080595 9.826305 2.948790 8.471280 44 H 3.136799 8.480348 6.223312 8.509436 1.081494 45 H 8.945838 2.727644 11.342277 2.165853 9.366158 46 H 7.472662 4.044675 8.889726 2.147374 7.147880 47 H 10.704986 5.068022 13.198553 3.408811 10.744991 48 H 9.527891 5.902218 11.180861 3.410001 8.893557 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141347 8.078520 7.520932 8.394570 33 H 5.708444 5.023667 6.822051 6.258249 7.064793 34 H 7.066113 6.560668 8.293964 7.866528 8.653589 35 H 6.255858 4.669017 7.193451 5.858965 7.028346 36 H 7.707180 6.350316 8.764372 7.592864 8.719469 37 H 6.542124 5.514640 7.633485 6.769611 7.737485 38 H 6.934650 5.331772 7.797815 6.407155 7.572393 39 H 8.812587 7.055113 9.703366 8.132233 9.405389 40 H 11.149422 10.262803 12.389794 11.594979 12.599689 41 H 11.223679 9.517502 12.161550 10.599215 11.882322 42 H 9.151771 8.583868 10.278315 9.774342 10.567508 43 H 2.916969 4.325222 4.253999 5.325393 5.300532 44 H 9.582604 8.225989 10.304256 9.050108 10.063658 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384737 3.251652 0.000000 34 H 10.016906 2.606223 1.778850 0.000000 35 H 8.269249 3.059450 4.266813 4.749616 0.000000 36 H 9.998153 2.496747 4.716829 4.526860 1.776020 37 H 9.045023 2.473779 4.854937 4.877593 1.774120 38 H 8.742462 4.034330 2.601249 3.460971 3.493044 39 H 10.555979 4.319694 4.530223 4.581098 3.546432 40 H 13.958598 4.494193 6.149632 4.650786 6.437672 41 H 13.028846 5.806653 6.602043 6.115929 5.556303 42 H 11.842493 4.914960 3.580112 2.546625 6.846563 43 H 6.634819 5.143026 4.667080 5.398037 5.927121 44 H 11.047405 6.969088 4.766396 5.189974 7.122483 45 H 4.580812 6.844862 5.865893 7.050690 6.737462 46 H 4.596481 5.573980 4.588074 6.089692 3.781800 47 H 2.676233 8.956400 7.684949 9.113109 8.222543 48 H 2.676185 8.049027 6.780258 8.413721 6.059101 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990464 4.822308 0.000000 39 H 3.172055 4.712606 2.411791 0.000000 40 H 4.930497 6.132251 6.056359 4.951074 0.000000 41 H 4.521867 6.288924 4.768183 2.498500 4.300607 42 H 6.420148 7.187048 4.508410 5.357732 4.702293 43 H 6.815456 5.592491 6.667507 8.347243 9.355075 44 H 7.266481 8.338999 3.662840 4.660636 7.154879 45 H 8.032680 6.783820 7.431922 9.306721 11.177767 46 H 5.499979 4.866983 4.470298 6.054626 9.518150 47 H 9.758748 8.563463 8.810109 10.753471 13.285543 48 H 7.825672 7.159858 6.524660 8.119418 11.945077 41 42 43 44 45 41 H 0.000000 42 H 6.242889 0.000000 43 H 10.485530 7.610380 0.000000 44 H 5.806693 4.167878 9.291145 0.000000 45 H 11.654257 9.146144 2.249353 10.006725 0.000000 46 H 8.509521 8.080109 4.798975 7.538619 4.298494 47 H 13.207006 11.060121 4.700286 11.197265 2.451451 48 H 10.551812 10.217179 6.348167 9.072484 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741416 0.0622868 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2533831991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1345 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3042 1661. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000439 -0.000003178 -0.000001975 2 9 0.000000318 -0.000002319 -0.000000708 3 9 -0.000000132 0.000001447 -0.000000240 4 8 -0.000000245 0.000001594 0.000000664 5 7 -0.000000030 -0.000000875 0.000002901 6 7 0.000000026 -0.000000201 -0.000001280 7 7 -0.000000112 0.000000391 0.000003762 8 7 0.000000005 -0.000001214 0.000005337 9 7 -0.000000328 0.000002367 0.000000021 10 6 -0.000000030 0.000000098 0.000000025 11 6 0.000000227 -0.000000472 -0.000001741 12 6 0.000000129 -0.000001397 0.000001300 13 6 0.000000011 0.000000395 0.000000152 14 6 -0.000000046 0.000001122 -0.000002804 15 6 0.000000140 -0.000001009 -0.000001744 16 6 0.000000183 -0.000000744 -0.000000578 17 6 -0.000000281 0.000002028 0.000000296 18 6 0.000000364 -0.000001236 -0.000001491 19 6 -0.000000039 -0.000000471 -0.000000612 20 6 -0.000000218 0.000002373 0.000000239 21 6 -0.000000016 -0.000001845 0.000003821 22 6 0.000000339 -0.000002749 -0.000001851 23 6 -0.000000179 0.000001039 -0.000000012 24 6 0.000000038 -0.000000430 -0.000001254 25 6 -0.000000217 0.000000205 0.000005059 26 6 0.000000215 -0.000001342 -0.000001275 27 6 -0.000000123 0.000001158 -0.000000597 28 6 0.000000139 -0.000000633 -0.000001025 29 6 -0.000000299 0.000001953 -0.000000443 30 6 -0.000000149 0.000000993 -0.000000436 31 6 -0.000000013 0.000001887 -0.000000356 32 1 0.000000206 -0.000001332 -0.000002117 33 1 0.000000139 -0.000001507 0.000001413 34 1 0.000000253 -0.000002505 0.000000897 35 1 -0.000000168 0.000002067 -0.000002429 36 1 -0.000000104 0.000001564 -0.000002932 37 1 0.000000073 0.000000696 -0.000004109 38 1 -0.000000243 0.000001507 0.000001798 39 1 -0.000000389 0.000002966 0.000000636 40 1 0.000000226 -0.000001440 -0.000000841 41 1 -0.000000438 0.000003578 0.000000537 42 1 0.000000230 -0.000003040 0.000003427 43 1 0.000000470 -0.000003804 -0.000002074 44 1 -0.000000365 0.000001194 0.000006089 45 1 0.000000342 -0.000002672 -0.000001603 46 1 -0.000000207 0.000001899 -0.000000667 47 1 0.000000215 -0.000001341 -0.000001076 48 1 -0.000000355 0.000003234 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006089 RMS 0.000001643 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 0.000000046 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= 1.91D-11 DEPred=-1.17D-11 R=-1.63D+00 Trust test=-1.63D+00 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-5.14157819D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18715 0.81285 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 0.00000 -0.00000 2.55387 R8 2.73982 0.00000 -0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53602 R10 2.45486 -0.00000 -0.00000 0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04852 0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 -0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 0.00000 0.00000 -0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 0.00000 1.94263 A16 1.97257 0.00000 -0.00000 0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 -0.00000 0.00000 1.92018 A19 1.89867 0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 0.00000 -0.00000 0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 -0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 0.00000 1.90526 A27 2.14809 0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 0.00000 -0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 0.00000 -0.00000 0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12541 0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 -0.00000 0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 -0.00000 0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 -0.00000 -0.00000 0.00000 -0.00000 -2.80481 D6 -0.72555 -0.00000 -0.00000 0.00000 -0.00000 -0.72556 D7 1.39688 0.00000 -0.00000 0.00000 -0.00000 1.39688 D8 3.11396 -0.00000 -0.00000 0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00001 0.00001 -0.00000 2.12778 D14 -2.06822 -0.00000 -0.00001 0.00001 -0.00000 -2.06822 D15 -0.01046 -0.00000 -0.00001 0.00001 -0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 -0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 -0.00000 0.00000 0.03299 D20 -0.00835 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 -0.00001 0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00001 0.00001 -0.00000 -0.92453 D31 1.24661 -0.00000 -0.00001 0.00001 -0.00000 1.24660 D32 -2.98884 -0.00000 -0.00001 0.00001 -0.00000 -2.98884 D33 -2.99463 -0.00000 -0.00001 0.00001 -0.00000 -2.99463 D34 -0.82349 -0.00000 -0.00001 0.00001 -0.00000 -0.82350 D35 1.22425 -0.00000 -0.00001 0.00001 -0.00000 1.22424 D36 1.17168 -0.00000 -0.00001 0.00001 -0.00000 1.17167 D37 -2.94037 -0.00000 -0.00001 0.00001 -0.00000 -2.94038 D38 -0.89264 -0.00000 -0.00001 0.00001 -0.00000 -0.89264 D39 1.15747 -0.00000 0.00000 -0.00000 0.00000 1.15747 D40 -0.92716 -0.00000 0.00000 -0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 -0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 0.00000 -3.07503 D43 1.12352 0.00000 0.00000 -0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 -0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 -0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 -0.00000 0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 0.00000 -0.00000 1.12354 D51 -2.01309 -0.00000 -0.00000 0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 -0.00000 0.00000 -0.00000 -0.98932 D53 2.15723 -0.00000 -0.00000 0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 0.00000 -0.00000 -3.06324 D57 -1.07252 -0.00000 -0.00000 0.00000 -0.00000 -1.07252 D58 3.10739 -0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 -0.00000 0.00000 -0.00000 -1.02573 D63 1.92721 -0.00000 -0.00003 0.00001 -0.00001 1.92720 D64 -1.24572 -0.00000 -0.00003 0.00002 -0.00001 -1.24573 D65 -2.17263 -0.00000 -0.00003 0.00001 -0.00001 -2.17265 D66 0.93762 -0.00000 -0.00003 0.00002 -0.00001 0.93761 D67 -0.11049 -0.00000 -0.00003 0.00001 -0.00001 -0.11050 D68 2.99977 -0.00000 -0.00003 0.00002 -0.00001 2.99975 D69 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 -0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00787 0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13868 0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14055 0.00000 0.00001 -0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12047 0.00000 -0.00000 -0.00002 -0.00002 -3.12050 D90 0.02144 -0.00000 -0.00000 -0.00002 -0.00002 0.02142 D91 0.02001 -0.00000 -0.00001 -0.00002 -0.00003 0.01998 D92 -3.12126 -0.00000 -0.00001 -0.00002 -0.00003 -3.12129 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D102 0.00200 -0.00000 -0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D105 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00063 0.00000 0.00000 -0.00000 0.00000 0.00063 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D108 -3.14065 -0.00000 -0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 -0.00000 0.00000 0.00000 3.13988 D112 -0.00101 -0.00000 -0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 0.00000 0.00000 3.14103 D120 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.455085D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751641 -1.713823 2.562423 2 9 0 -3.569245 -1.143942 1.731361 3 9 0 -7.010183 -1.112376 -1.438973 4 8 0 -0.873666 0.291242 -1.258031 5 7 0 -2.131442 2.040655 0.731670 6 7 0 1.550465 -1.017456 0.229475 7 7 0 -1.824171 2.743491 -0.380993 8 7 0 -3.485696 3.761337 0.752615 9 7 0 8.661911 0.927619 -1.670990 10 6 0 -1.561454 -0.209452 -0.138608 11 6 0 -0.886591 -1.561886 0.255936 12 6 0 -1.438685 0.801546 1.026220 13 6 0 -3.038262 -0.457420 -0.476341 14 6 0 -0.805202 -2.513064 -0.941176 15 6 0 0.478578 -1.382914 0.865907 16 6 0 -3.968997 -0.908051 0.461441 17 6 0 -3.519370 -0.241681 -1.770109 18 6 0 2.652339 -0.968172 1.054881 19 6 0 -5.304115 -1.135590 0.170128 20 6 0 -4.850939 -0.455918 -2.113835 21 6 0 -3.122926 2.659245 1.391434 22 6 0 2.404347 -1.315445 2.360718 23 6 0 -5.722306 -0.899852 -1.131274 24 6 0 3.949157 -0.565487 0.491109 25 6 0 -2.666608 3.762959 -0.324974 26 6 0 5.113455 -0.519723 1.274023 27 6 0 4.034968 -0.215372 -0.865024 28 6 0 6.325587 -0.136998 0.724155 29 6 0 5.242148 0.168969 -1.426811 30 6 0 6.397457 0.210568 -0.633499 31 6 0 7.645497 0.605760 -1.205334 32 1 0 -1.526751 -2.011925 1.020661 33 1 0 -0.380778 1.026741 1.183397 34 1 0 -1.859946 0.400837 1.947995 35 1 0 -0.152255 -2.099690 -1.711242 36 1 0 -1.796768 -2.677410 -1.370566 37 1 0 -0.403634 -3.479077 -0.624228 38 1 0 -1.072797 1.246434 -1.314470 39 1 0 -2.815695 0.097113 -2.521988 40 1 0 -5.988986 -1.483985 0.933946 41 1 0 -5.210762 -0.284943 -3.122146 42 1 0 -3.536253 2.282180 2.316558 43 1 0 3.087456 -1.360557 3.196788 44 1 0 -2.680999 4.529524 -1.087732 45 1 0 5.079880 -0.786016 2.325162 46 1 0 3.137052 -0.249080 -1.471437 47 1 0 7.218671 -0.105789 1.339020 48 1 0 5.296467 0.437691 -2.476465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753218 4.678896 0.000000 4 O 4.610616 4.273448 6.297596 0.000000 5 N 5.075424 3.634324 6.201242 2.932807 0.000000 6 N 2.562361 5.336955 8.722237 3.130779 4.812554 7 N 5.930106 4.755992 6.548416 2.772396 1.351449 8 N 7.155963 5.002667 6.401417 4.786120 2.189792 9 N 9.352613 12.863457 15.806009 9.565707 11.113420 10 C 3.861232 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369706 2.392979 3.841130 12 C 3.672129 2.970090 6.386068 2.407791 1.449849 13 C 5.017569 2.372172 4.139056 2.420126 2.919244 14 C 3.916344 4.081285 6.380558 2.822980 5.029282 15 C 1.749924 4.146202 7.840102 3.023653 4.307093 16 C 5.229515 1.352089 3.591953 3.738444 3.484896 17 C 6.259359 3.616193 3.612967 2.746995 3.659823 18 C 2.537978 6.260721 9.980202 4.400955 5.660571 19 C 6.536789 2.333944 2.345295 4.868713 4.524347 20 C 7.405311 4.111162 2.355570 4.136345 4.661056 21 C 5.958793 3.844344 6.111227 4.205505 1.342007 22 C 1.711966 6.009102 10.154421 5.140249 5.872869 23 C 7.497863 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641937 11.141428 5.201260 6.619934 25 C 7.072244 5.396382 6.623935 4.017220 2.090271 26 C 4.702262 8.717115 12.437612 6.550923 7.703130 27 C 4.977246 8.088727 11.096368 4.950333 6.757492 28 C 6.077374 9.996804 13.545229 7.479418 8.732902 29 C 6.294723 9.451900 12.319155 6.119364 7.907722 30 C 6.767010 10.332589 13.496806 7.298341 8.829214 31 C 8.191563 11.724166 14.757897 8.525131 10.069730 32 H 2.767123 2.330294 6.076760 3.305078 4.107623 33 H 3.270287 3.895953 7.443229 2.597011 2.072897 34 H 3.416094 2.314081 6.347149 3.356093 2.059650 35 H 4.385218 4.943763 6.933981 2.538187 5.198794 36 H 4.784485 3.887820 5.443684 3.110897 5.176054 37 H 3.821718 4.585057 7.064812 3.852006 5.940642 38 H 5.207878 4.606868 6.389995 0.977358 2.436844 39 H 6.469669 4.494333 4.497723 2.325242 3.851214 40 H 6.938358 2.570340 2.609920 5.841463 5.229211 41 H 8.360997 5.195092 2.599159 4.755766 5.453670 42 H 5.866390 3.475896 6.139642 4.881690 2.131596 43 H 2.446067 6.819535 11.113693 6.185818 6.699399 44 H 8.005375 6.397225 7.120129 4.610693 3.131567 45 H 4.432918 8.676869 12.666682 7.031676 7.907746 46 H 4.909958 7.485527 10.183944 4.052574 6.152528 47 H 6.775320 10.844852 14.532403 8.508127 9.612529 48 H 7.118626 9.940232 12.447197 6.290992 8.248361 6 7 8 9 10 6 N 0.000000 7 N 5.089751 0.000000 8 N 6.962288 2.254271 0.000000 9 N 7.613655 10.720047 12.707013 0.000000 10 C 3.236108 2.974499 4.501571 10.399919 0.000000 11 C 2.497268 4.452080 5.944639 10.054083 1.562109 12 C 3.588675 2.428991 3.609082 10.455280 1.547260 13 C 4.676348 3.424754 4.416835 11.842279 1.535094 14 C 3.025960 5.383631 7.030084 10.099364 2.553950 15 C 1.299056 4.887191 6.495508 8.873632 2.558866 16 C 5.525418 4.317839 4.703355 12.940510 2.577667 17 C 5.504852 3.703323 4.731746 12.237676 2.548779 18 C 1.377625 5.989768 7.754682 6.865810 4.444786 19 C 6.855855 5.240326 5.256028 14.237150 3.867889 20 C 6.839913 4.732894 5.278794 13.590710 3.844865 21 C 6.058784 2.198944 1.324499 12.298754 3.606750 22 C 2.315191 6.470882 7.940549 7.774517 4.816371 23 C 7.399910 5.388166 5.502558 14.509881 4.332982 24 C 2.454883 6.711276 8.606209 5.395748 5.557889 25 C 6.398710 1.323689 1.353553 11.755266 4.127487 26 C 3.746160 7.843361 9.620018 4.833160 6.829803 27 C 2.830904 6.581692 8.659754 4.833696 5.643372 28 C 4.880748 8.714191 10.557419 3.511202 7.934420 29 C 4.216563 7.593073 9.686602 3.511404 6.934815 30 C 5.074061 8.606662 10.592733 2.591969 7.985336 31 C 6.468611 9.742898 11.734338 1.163411 9.304323 32 H 3.329295 4.966596 6.102447 10.940509 2.143366 33 H 2.969580 2.734581 4.159820 9.483015 2.160987 34 H 4.073791 3.303558 3.919816 11.139301 2.194416 35 H 2.799441 5.293512 7.178722 9.319643 2.834082 36 H 4.064425 5.510551 6.986976 11.066638 2.768377 37 H 3.256823 6.387288 7.988642 10.134041 3.502403 38 H 3.793477 1.917583 4.052118 9.746450 1.934177 39 H 5.279789 3.545462 4.959684 11.539037 2.710647 40 H 7.586650 6.078347 5.814873 15.074824 4.730523 41 H 7.581829 5.306066 5.861911 14.000972 4.714302 42 H 6.412349 3.228129 2.153225 12.904674 4.016952 43 H 3.359316 7.332654 8.684129 7.746326 5.836289 44 H 7.099951 2.103223 2.150471 11.915348 4.961059 45 H 4.111233 8.212589 9.824480 5.633536 7.107032 46 H 2.449645 5.895616 8.055473 5.652301 4.884052 47 H 5.847288 9.635862 11.396578 3.494429 8.904196 48 H 4.844800 7.772465 9.929751 3.495001 7.274300 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906224 3.070554 0.000000 15 C 1.505916 2.910922 3.876381 2.488147 0.000000 16 C 3.157683 3.105508 1.395984 3.814840 4.491104 17 C 3.574819 3.638273 1.397084 3.634972 4.922863 18 C 3.676253 4.457488 5.915103 4.280832 2.221027 19 C 4.438875 4.407600 2.451923 4.834527 5.829650 20 C 4.749214 4.804648 2.442783 4.687747 6.175916 21 C 4.910041 2.533988 3.634467 6.129086 5.439307 22 C 3.914220 4.586004 6.197347 4.757941 2.438770 23 C 5.074129 5.089101 2.797995 5.178466 6.532461 24 C 4.942932 5.584260 7.054903 5.333706 3.585188 25 C 5.644457 3.479007 4.239414 6.575181 6.147391 26 C 6.174396 6.688625 8.337754 6.626539 4.732203 27 C 5.224117 5.879779 7.088035 5.358398 4.123977 28 C 7.366481 7.826623 9.445926 7.698517 5.979959 29 C 6.587028 7.145001 8.358286 6.633217 5.509672 30 C 7.549175 8.031752 9.460639 7.706564 6.310351 31 C 8.923594 9.356310 10.761250 9.011723 7.720725 32 H 1.094140 2.814855 2.634799 2.149553 2.107356 33 H 2.795894 1.092971 3.466942 4.150200 2.577932 34 H 2.768170 1.089816 2.828858 4.236816 3.133908 35 H 2.167550 4.191154 3.542749 1.090972 2.748347 36 H 2.172171 4.239805 2.696164 1.092973 3.443070 37 H 2.164153 4.703089 4.011677 1.093112 2.718952 38 H 3.222966 2.410525 2.732880 3.787450 3.751570 39 H 3.767039 3.870680 2.131130 3.654323 4.951823 40 H 5.147834 5.092878 3.427757 5.607736 6.468712 41 H 5.633869 5.711214 3.427796 5.397232 7.034109 42 H 5.103305 2.873507 3.943817 6.408264 5.626383 43 H 4.947948 5.465529 7.199441 5.796879 3.498536 44 H 6.490811 4.462057 5.036968 7.289591 6.982590 45 H 6.362582 6.833688 8.594220 6.948801 4.863917 46 H 4.571322 5.317845 6.258444 4.576917 3.717020 47 H 8.305935 8.710391 10.422276 8.681981 6.876317 48 H 7.049435 7.600228 8.617971 6.949419 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648149 6.826299 0.000000 19 C 1.385343 2.783685 8.007246 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782371 4.309048 6.828258 4.544222 4.997718 22 C 6.662788 7.301173 1.373794 8.015699 8.567356 23 C 2.368734 2.386257 8.655555 1.387120 1.386284 24 C 7.925616 7.810049 1.470282 9.276372 9.178204 25 C 4.912535 4.341977 7.251125 5.585459 5.076441 26 C 9.126995 9.158042 2.511219 10.493982 10.524771 27 C 8.142651 7.608410 2.482822 9.441229 8.976454 28 C 10.326761 10.156549 3.780605 11.685636 11.535624 29 C 9.464177 8.777852 3.762843 10.745964 10.135723 30 C 10.483967 9.991991 4.273869 11.806132 11.364947 31 C 11.830733 11.211218 5.702408 13.138366 12.574318 32 H 2.737852 3.859105 4.307597 3.969867 4.826640 33 H 4.140044 4.492533 3.632629 5.471895 5.749118 34 H 2.893290 4.121992 4.799225 4.169379 5.116496 35 H 4.550613 3.846184 4.098477 5.568725 4.994167 36 H 3.347455 3.009944 5.347789 4.129458 3.849082 37 H 4.527766 4.636981 4.296862 5.489777 5.580049 38 H 4.022890 2.899624 4.939123 5.077610 4.220349 39 H 3.352806 1.084095 6.620289 3.867722 2.148174 40 H 2.152978 3.867071 8.657551 1.083442 3.411898 41 H 3.843479 2.165798 8.929878 3.401673 1.084156 42 H 3.715684 4.803230 7.103190 4.406093 5.371589 43 H 7.581584 8.340989 2.220599 8.923550 9.593707 44 H 5.798802 4.892127 7.953612 6.368396 5.533188 45 H 9.239617 9.540160 2.745860 10.611019 10.882777 46 H 7.393659 6.663124 2.671015 8.644879 8.016449 47 H 11.250675 11.179923 4.655730 12.619309 12.558673 48 H 9.812805 8.870145 4.630147 11.038659 10.193129 21 22 23 24 25 21 C 0.000000 22 C 6.876658 0.000000 23 C 5.078189 8.854898 0.000000 24 C 7.824566 2.538564 9.812295 0.000000 25 C 2.091044 7.662749 5.632869 7.947943 0.000000 26 C 8.829360 3.025450 11.106020 1.403794 9.023721 27 C 8.036819 3.778160 9.784876 1.403226 7.812163 28 C 9.876165 4.409444 12.213775 2.425970 9.857480 29 C 9.171610 4.960038 11.020389 2.426864 8.756668 30 C 10.036636 5.219097 12.180701 2.803779 9.740224 31 C 11.265831 6.624003 13.452529 4.232337 10.820465 32 H 4.950261 4.211220 4.844607 5.688425 6.038153 33 H 3.198082 3.824767 6.131997 4.665060 3.871317 34 H 2.646750 4.615210 5.107986 6.066463 4.137748 35 H 6.410846 4.871562 5.727255 4.901602 6.527968 36 H 6.153635 5.781592 4.315880 6.398571 6.582419 37 H 7.009739 4.634217 5.932771 5.355350 7.593267 38 H 3.677088 5.671046 5.124260 5.635884 3.138827 39 H 4.687620 7.285944 3.372894 7.435121 4.276392 40 H 5.058652 8.515405 2.162745 9.990317 6.336679 41 H 5.779248 9.440001 2.145544 9.850809 5.539169 42 H 1.081145 6.945185 5.176071 8.214185 3.150664 43 H 7.614917 1.080595 9.826306 2.948790 8.471274 44 H 3.136799 8.480343 6.223309 8.509457 1.081494 45 H 8.945820 2.727642 11.342272 2.165853 9.366135 46 H 7.472731 4.044676 8.889738 2.147374 7.147958 47 H 10.704989 5.068022 13.198552 3.408811 10.744991 48 H 9.527965 5.902218 11.180873 3.410001 8.893643 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141346 8.078520 7.520931 8.394569 33 H 5.708446 5.023712 6.822061 6.258294 7.064822 34 H 7.066116 6.560701 8.293974 7.866563 8.653613 35 H 6.255862 4.669001 7.193452 5.858950 7.028339 36 H 7.707182 6.350303 8.764371 7.592850 8.719462 37 H 6.542126 5.514612 7.633482 6.769581 7.737468 38 H 6.934646 5.331804 7.797817 6.407189 7.572412 39 H 8.812583 7.055123 9.703365 8.132245 9.405394 40 H 11.149424 10.262813 12.389798 11.594990 12.599697 41 H 11.223675 9.517508 12.161548 10.599222 11.882325 42 H 9.151776 8.583916 10.278330 9.774395 10.567546 43 H 2.916968 4.325222 4.253998 5.325393 5.300532 44 H 9.582604 8.226047 10.304269 9.050175 10.063701 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384769 3.251650 0.000000 34 H 10.016932 2.606221 1.778850 0.000000 35 H 8.269241 3.059450 4.266817 4.749617 0.000000 36 H 9.998145 2.496747 4.716831 4.526858 1.776020 37 H 9.045004 2.473780 4.854939 4.877593 1.774120 38 H 8.742484 4.034330 2.601249 3.460971 3.493046 39 H 10.555986 4.319697 4.530222 4.581098 3.546430 40 H 13.958606 4.494194 6.149632 4.650787 6.437666 41 H 13.028850 5.806656 6.602042 6.115929 5.556298 42 H 11.842536 4.914956 3.580113 2.546625 6.846562 43 H 6.634819 5.143026 4.667074 5.398035 5.927124 44 H 11.047456 6.969087 4.766396 5.189974 7.122485 45 H 4.580812 6.844863 5.865876 7.050678 6.737472 46 H 4.596481 5.573979 4.588136 6.089737 3.781773 47 H 2.676233 8.956400 7.684950 9.113112 8.222547 48 H 2.676185 8.049026 6.780315 8.413766 6.059079 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990468 4.822310 0.000000 39 H 3.172059 4.712607 2.411791 0.000000 40 H 4.930489 6.132247 6.056359 4.951074 0.000000 41 H 4.521867 6.288924 4.768183 2.498500 4.300607 42 H 6.420142 7.187045 4.508410 5.357729 4.702288 43 H 6.815458 5.592495 6.667500 8.347239 9.355078 44 H 7.266482 8.339000 3.662841 4.660634 7.154877 45 H 8.032688 6.783834 7.431905 9.306712 11.177765 46 H 5.499959 4.866940 4.470350 6.054643 9.518163 47 H 9.758751 8.563466 8.810105 10.753467 13.285545 48 H 7.825654 7.159819 6.524708 8.119436 11.945091 41 42 43 44 45 41 H 0.000000 42 H 6.242884 0.000000 43 H 10.485528 7.610379 0.000000 44 H 5.806689 4.167878 9.291138 0.000000 45 H 11.654250 9.146128 2.249351 10.006701 0.000000 46 H 8.509532 8.080173 4.798976 7.538701 4.298494 47 H 13.207002 11.060125 4.700285 11.197264 2.451451 48 H 10.551823 10.217248 6.348167 9.072576 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741420 0.0622866 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2528900302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 3157. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2098 130. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 3157. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2420 661. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000444 -0.000003169 -0.000002013 2 9 0.000000304 -0.000002308 -0.000000766 3 9 -0.000000150 0.000001442 -0.000000233 4 8 -0.000000244 0.000001577 0.000000645 5 7 0.000000151 -0.000000878 0.000002641 6 7 0.000000053 -0.000000200 -0.000001296 7 7 -0.000000317 0.000000346 0.000003946 8 7 -0.000000131 -0.000000947 0.000005236 9 7 -0.000000359 0.000002387 0.000000034 10 6 -0.000000016 0.000000121 0.000000049 11 6 0.000000191 -0.000000437 -0.000001709 12 6 0.000000070 -0.000001301 0.000001333 13 6 -0.000000006 0.000000400 0.000000066 14 6 -0.000000040 0.000001109 -0.000002823 15 6 0.000000177 -0.000001038 -0.000001723 16 6 0.000000193 -0.000000764 -0.000000441 17 6 -0.000000290 0.000002008 0.000000290 18 6 0.000000286 -0.000001224 -0.000001472 19 6 -0.000000017 -0.000000470 -0.000000566 20 6 -0.000000231 0.000002366 0.000000259 21 6 0.000000102 -0.000002019 0.000003910 22 6 0.000000380 -0.000002780 -0.000001887 23 6 -0.000000149 0.000001085 -0.000000117 24 6 0.000000060 -0.000000451 -0.000001179 25 6 -0.000000050 0.000000084 0.000005034 26 6 0.000000181 -0.000001367 -0.000001280 27 6 -0.000000150 0.000001173 -0.000000625 28 6 0.000000111 -0.000000675 -0.000000898 29 6 -0.000000356 0.000001974 -0.000000511 30 6 -0.000000210 0.000000987 -0.000000434 31 6 0.000000142 0.000001912 -0.000000420 32 1 0.000000206 -0.000001339 -0.000002124 33 1 0.000000119 -0.000001517 0.000001421 34 1 0.000000259 -0.000002517 0.000000899 35 1 -0.000000160 0.000002071 -0.000002438 36 1 -0.000000101 0.000001570 -0.000002926 37 1 0.000000070 0.000000705 -0.000004103 38 1 -0.000000233 0.000001493 0.000001796 39 1 -0.000000388 0.000002947 0.000000644 40 1 0.000000208 -0.000001436 -0.000000829 41 1 -0.000000436 0.000003573 0.000000542 42 1 0.000000191 -0.000003045 0.000003503 43 1 0.000000489 -0.000003814 -0.000002052 44 1 -0.000000385 0.000001209 0.000006091 45 1 0.000000358 -0.000002685 -0.000001619 46 1 -0.000000204 0.000001929 -0.000000657 47 1 0.000000234 -0.000001356 -0.000001078 48 1 -0.000000356 0.000003270 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006091 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000041 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= -3.14D-11 DEPred=-1.46D-11 R= 2.16D+00 Trust test= 2.16D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.13000806D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48656 0.51344 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53602 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06541 -0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 -0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85445 A18 1.92018 -0.00000 -0.00000 0.00000 0.00000 1.92018 A19 1.89867 0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 -0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 -0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 -0.00000 0.00000 0.00000 1.90527 A27 2.14809 -0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 -0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 0.00000 -0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 0.00000 0.00000 -0.00001 -0.00001 2.12778 D14 -2.06822 -0.00000 0.00000 -0.00001 -0.00001 -2.06823 D15 -0.01046 0.00000 0.00000 -0.00001 -0.00001 -0.01047 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 -0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00001 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00001 -0.00000 -3.13711 D24 0.00594 0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24660 D32 -2.98884 0.00000 0.00000 -0.00001 -0.00001 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00001 -0.00001 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82350 D35 1.22424 0.00000 0.00000 -0.00001 -0.00001 1.22423 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00001 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94038 D38 -0.89264 0.00000 0.00000 -0.00001 -0.00001 -0.89265 D39 1.15747 -0.00000 -0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 -0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 0.00000 0.00000 1.13004 D48 -3.09943 0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98932 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07252 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92720 0.00000 0.00001 -0.00002 -0.00001 1.92719 D64 -1.24573 0.00000 0.00001 -0.00002 -0.00002 -1.24574 D65 -2.17265 0.00000 0.00001 -0.00002 -0.00001 -2.17266 D66 0.93761 -0.00000 0.00001 -0.00002 -0.00001 0.93759 D67 -0.11050 0.00000 0.00001 -0.00002 -0.00001 -0.11051 D68 2.99975 -0.00000 0.00001 -0.00002 -0.00001 2.99974 D69 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 -0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13868 D87 -3.14054 0.00000 -0.00000 0.00001 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12050 0.00000 0.00001 0.00001 0.00002 -3.12047 D90 0.02142 0.00000 0.00001 0.00001 0.00002 0.02144 D91 0.01998 0.00000 0.00001 0.00001 0.00002 0.02001 D92 -3.12129 0.00000 0.00001 0.00001 0.00002 -3.12127 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00200 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13991 D105 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00063 0.00000 -0.00000 0.00000 -0.00000 0.00063 D107 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.238998D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713781 2.562435 2 9 0 -3.569249 -1.143949 1.731355 3 9 0 -7.010170 -1.112402 -1.438997 4 8 0 -0.873665 0.291263 -1.258018 5 7 0 -2.131466 2.040660 0.731681 6 7 0 1.550471 -1.017443 0.229479 7 7 0 -1.824194 2.743503 -0.380978 8 7 0 -3.485738 3.761327 0.752620 9 7 0 8.661929 0.927563 -1.671011 10 6 0 -1.561455 -0.209439 -0.138601 11 6 0 -0.886586 -1.561870 0.255944 12 6 0 -1.438700 0.801557 1.026231 13 6 0 -3.038260 -0.457417 -0.476342 14 6 0 -0.805192 -2.513049 -0.941167 15 6 0 0.478583 -1.382892 0.865914 16 6 0 -3.968996 -0.908059 0.461433 17 6 0 -3.519363 -0.241678 -1.770112 18 6 0 2.652345 -0.968156 1.054884 19 6 0 -5.304111 -1.135608 0.170112 20 6 0 -4.850928 -0.455925 -2.113846 21 6 0 -3.122961 2.659238 1.391438 22 6 0 2.404351 -1.315411 2.360726 23 6 0 -5.722297 -0.899869 -1.131291 24 6 0 3.949165 -0.565486 0.491108 25 6 0 -2.666643 3.762961 -0.324963 26 6 0 5.113470 -0.519746 1.274014 27 6 0 4.034973 -0.215362 -0.865023 28 6 0 6.325604 -0.137036 0.724141 29 6 0 5.242155 0.168965 -1.426815 30 6 0 6.397470 0.210540 -0.633510 31 6 0 7.645513 0.605718 -1.205351 32 1 0 -1.526744 -2.011911 1.020669 33 1 0 -0.380795 1.026760 1.183413 34 1 0 -1.859962 0.400842 1.948003 35 1 0 -0.152250 -2.099671 -1.711235 36 1 0 -1.796759 -2.677402 -1.370555 37 1 0 -0.403617 -3.479059 -0.624219 38 1 0 -1.072803 1.246453 -1.314456 39 1 0 -2.815687 0.097124 -2.521987 40 1 0 -5.988983 -1.484011 0.933927 41 1 0 -5.210747 -0.284950 -3.122158 42 1 0 -3.536292 2.282166 2.316559 43 1 0 3.087458 -1.360513 3.196797 44 1 0 -2.681036 4.529529 -1.087719 45 1 0 5.079898 -0.786051 2.325151 46 1 0 3.137053 -0.249053 -1.471431 47 1 0 7.218693 -0.105847 1.339000 48 1 0 5.296472 0.437694 -2.476467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610607 4.273448 6.297596 0.000000 5 N 5.075412 3.634323 6.201242 2.932806 0.000000 6 N 2.562361 5.336962 8.722236 3.130782 4.812573 7 N 5.930093 4.755991 6.548416 2.772397 1.351449 8 N 7.155952 5.002663 6.401410 4.786119 2.189792 9 N 9.352614 12.863475 15.806011 9.565720 11.113474 10 C 3.861226 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369704 2.392980 3.841130 12 C 3.672118 2.970090 6.386068 2.407791 1.449849 13 C 5.017567 2.372172 4.139056 2.420126 2.919243 14 C 3.916350 4.081277 6.380548 2.822986 5.029283 15 C 1.749924 4.146206 7.840102 3.023650 4.307096 16 C 5.229516 1.352089 3.591953 3.738443 3.484895 17 C 6.259357 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260731 9.980203 4.400955 5.660591 19 C 6.536792 2.333944 2.345295 4.868713 4.524346 20 C 7.405310 4.111162 2.355570 4.136345 4.661055 21 C 5.958783 3.844340 6.111221 4.205503 1.342007 22 C 1.711966 6.009110 10.154423 5.140243 5.872873 23 C 7.497864 3.590255 1.341071 4.994406 5.001144 24 C 3.979086 7.641949 11.141430 5.201265 6.619966 25 C 7.072231 5.396380 6.623932 4.017219 2.090271 26 C 4.702263 8.717133 12.437617 6.550932 7.703175 27 C 4.977246 8.088736 11.096365 4.950338 6.757519 28 C 6.077375 9.996823 13.545234 7.479430 8.732952 29 C 6.294723 9.451911 12.319152 6.119371 7.907758 30 C 6.767011 10.332605 13.496807 7.298352 8.829261 31 C 8.191565 11.724183 14.757899 8.525143 10.069780 32 H 2.767124 2.330292 6.076762 3.305078 4.107619 33 H 3.270273 3.895954 7.443229 2.597010 2.072897 34 H 3.416085 2.314082 6.347150 3.356093 2.059650 35 H 4.385224 4.943755 6.933966 2.538191 5.198795 36 H 4.784489 3.887808 5.443672 3.110907 5.176054 37 H 3.821727 4.585051 7.064805 3.852009 5.940642 38 H 5.207867 4.606868 6.389995 0.977358 2.436844 39 H 6.469665 4.494334 4.497723 2.325243 3.851213 40 H 6.938363 2.570340 2.609920 5.841463 5.229211 41 H 8.360996 5.195092 2.599159 4.755767 5.453669 42 H 5.866382 3.475890 6.139635 4.881688 2.131596 43 H 2.446067 6.819544 11.113696 6.185810 6.699399 44 H 8.005362 6.397222 7.120125 4.610692 3.131566 45 H 4.432919 8.676890 12.666691 7.031687 7.907794 46 H 4.909958 7.485530 10.183937 4.052573 6.152542 47 H 6.775321 10.844874 14.532411 8.508141 9.612585 48 H 7.118627 9.940240 12.447192 6.290998 8.248392 6 7 8 9 10 6 N 0.000000 7 N 5.089768 0.000000 8 N 6.962308 2.254271 0.000000 9 N 7.613656 10.720103 12.707086 0.000000 10 C 3.236115 2.974499 4.501569 10.399935 0.000000 11 C 2.497268 4.452080 5.944637 10.054083 1.562109 12 C 3.588693 2.428991 3.609082 10.455319 1.547260 13 C 4.676351 3.424753 4.416830 11.842290 1.535094 14 C 3.025954 5.383634 7.030081 10.099350 2.553951 15 C 1.299056 4.887193 6.495511 8.873633 2.558866 16 C 5.525422 4.317839 4.703349 12.940522 2.577666 17 C 5.504852 3.703322 4.731740 12.237681 2.548779 18 C 1.377625 5.989785 7.754705 6.865811 4.444792 19 C 6.855857 5.240326 5.256022 14.237159 3.867889 20 C 6.839911 4.732894 5.278787 13.590712 3.844864 21 C 6.058804 2.198944 1.324499 12.298819 3.606747 22 C 2.315191 6.470882 7.940555 7.774518 4.816370 23 C 7.399910 5.388166 5.502551 14.509886 4.332982 24 C 2.454883 6.711306 8.606247 5.395748 5.557899 25 C 6.398728 1.323689 1.353553 11.755334 4.127485 26 C 3.746160 7.843404 9.620074 4.833160 6.829817 27 C 2.830904 6.581719 8.659788 4.833696 5.643380 28 C 4.880748 8.714242 10.557485 3.511202 7.934436 29 C 4.216563 7.593109 9.686646 3.511404 6.934825 30 C 5.074061 8.606709 10.592793 2.591969 7.985350 31 C 6.468611 9.742950 11.734406 1.163411 9.304338 32 H 3.329294 4.966594 6.102441 10.940508 2.143366 33 H 2.969603 2.734580 4.159821 9.483061 2.160987 34 H 4.073808 3.303558 3.919815 11.139340 2.194416 35 H 2.799437 5.293516 7.178720 9.319631 2.834081 36 H 4.064421 5.510556 6.986971 11.066626 2.768379 37 H 3.256810 6.387291 7.988639 10.134013 3.502404 38 H 3.793485 1.917584 4.052117 9.746478 1.934177 39 H 5.279788 3.545461 4.959678 11.539041 2.710647 40 H 7.586652 6.078348 5.814867 15.074834 4.730523 41 H 7.581826 5.306065 5.861904 14.000970 4.714302 42 H 6.412369 3.228129 2.153226 12.904738 4.016949 43 H 3.359316 7.332650 8.684133 7.746327 5.836287 44 H 7.099969 2.103223 2.150471 11.915421 4.961058 45 H 4.111233 8.212635 9.824542 5.633537 7.107047 46 H 2.449646 5.895630 8.055490 5.652302 4.884054 47 H 5.847288 9.635919 11.396654 3.494429 8.904214 48 H 4.844801 7.772497 9.929791 3.495001 7.274309 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527006 2.530085 0.000000 14 C 1.531157 3.906225 3.070550 0.000000 15 C 1.505915 2.910926 3.876382 2.488147 0.000000 16 C 3.157681 3.105508 1.395984 3.814831 4.491106 17 C 3.574818 3.638273 1.397084 3.634969 4.922862 18 C 3.676253 4.457506 5.915107 4.280827 2.221027 19 C 4.438873 4.407601 2.451923 4.834517 5.829651 20 C 4.749214 4.804648 2.442783 4.687741 6.175915 21 C 4.910039 2.533987 3.634462 6.129082 5.439311 22 C 3.914219 4.586008 6.197347 4.757941 2.438770 23 C 5.074127 5.089102 2.797996 5.178457 6.532461 24 C 4.942932 5.584287 7.054909 5.333697 3.585189 25 C 5.644456 3.479006 4.239411 6.575181 6.147393 26 C 6.174395 6.688660 8.337765 6.626526 4.732203 27 C 5.224116 5.879801 7.088038 5.358391 4.123976 28 C 7.366481 7.826661 9.445938 7.698502 5.979960 29 C 6.587028 7.145028 8.358290 6.633209 5.509672 30 C 7.549175 8.031787 9.460649 7.706551 6.310351 31 C 8.923594 9.356348 10.761260 9.011710 7.720726 32 H 1.094141 2.814851 2.634800 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577936 34 H 2.768170 1.089816 2.828858 4.236815 3.133913 35 H 2.167550 4.191157 3.542741 1.090972 2.748349 36 H 2.172171 4.239805 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718950 38 H 3.222967 2.410525 2.732880 3.787455 3.751569 39 H 3.767040 3.870680 2.131131 3.654323 4.951821 40 H 5.147832 5.092879 3.427757 5.607725 6.468713 41 H 5.633868 5.711214 3.427796 5.397227 7.034107 42 H 5.103302 2.873507 3.943811 6.408258 5.626387 43 H 4.947948 5.465530 7.199441 5.796880 3.498535 44 H 6.490811 4.462057 5.036965 7.289593 6.982592 45 H 6.362581 6.833726 8.594233 6.948787 4.863917 46 H 4.571322 5.317858 6.258443 4.576915 3.717020 47 H 8.305935 8.710434 10.422290 8.681965 6.876317 48 H 7.049435 7.600252 8.617974 6.949412 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648155 6.826299 0.000000 19 C 1.385344 2.783685 8.007250 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782366 4.309043 6.828281 4.544216 4.997712 22 C 6.662792 7.301172 1.373794 8.015703 8.567355 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925624 7.810050 1.470282 9.276379 9.178204 25 C 4.912532 4.341972 7.251144 5.585456 5.076437 26 C 9.127008 9.158048 2.511219 10.493992 10.524775 27 C 8.142656 7.608408 2.482821 9.441231 8.976451 28 C 10.326775 10.156556 3.780606 11.685648 11.535629 29 C 9.464183 8.777852 3.762843 10.745967 10.135720 30 C 10.483978 9.991994 4.273869 11.806139 11.364948 31 C 11.830745 11.211222 5.702409 13.138375 12.574319 32 H 2.737852 3.859108 4.307596 3.969868 4.826642 33 H 4.140044 4.492533 3.632650 5.471896 5.749118 34 H 2.893292 4.121993 4.799243 4.169380 5.116497 35 H 4.550602 3.846174 4.098475 5.568713 4.994154 36 H 3.347443 3.009944 5.347785 4.129444 3.849077 37 H 4.527760 4.636979 4.296851 5.489769 5.580045 38 H 4.022890 2.899623 4.939129 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867723 2.148173 40 H 2.152978 3.867071 8.657557 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401672 1.084156 42 H 3.715677 4.803223 7.103214 4.406086 5.371583 43 H 7.581589 8.340987 2.220599 8.923555 9.593706 44 H 5.798799 4.892123 7.953631 6.368393 5.533184 45 H 9.239633 9.540168 2.745860 10.611033 10.882783 46 H 7.393659 6.663118 2.671015 8.644877 8.016442 47 H 11.250691 11.179932 4.655730 12.619323 12.558680 48 H 9.812808 8.870143 4.630147 11.038660 10.193124 21 22 23 24 25 21 C 0.000000 22 C 6.876666 0.000000 23 C 5.078184 8.854900 0.000000 24 C 7.824603 2.538565 9.812297 0.000000 25 C 2.091044 7.662752 5.632866 7.947978 0.000000 26 C 8.829413 3.025451 11.106027 1.403795 9.023772 27 C 8.036851 3.778160 9.784874 1.403225 7.812194 28 C 9.876225 4.409445 12.213782 2.425971 9.857540 29 C 9.171651 4.960037 11.020388 2.426864 8.756710 30 C 10.036691 5.219098 12.180704 2.803780 9.740280 31 C 11.265891 6.624004 13.452533 4.232337 10.820529 32 H 4.950254 4.211220 4.844609 5.688424 6.038149 33 H 3.198083 3.824770 6.131997 4.665093 3.871317 34 H 2.646750 4.615217 5.107987 6.066490 4.137748 35 H 6.410844 4.871564 5.727241 4.901596 6.527969 36 H 6.153629 5.781591 4.315869 6.398564 6.582419 37 H 7.009736 4.634216 5.932765 5.355331 7.593267 38 H 3.677088 5.671041 5.124261 5.635899 3.138827 39 H 4.687616 7.285941 3.372894 7.435121 4.276387 40 H 5.058646 8.515411 2.162745 9.990324 6.336676 41 H 5.779242 9.439999 2.145544 9.850806 5.539165 42 H 1.081145 6.945195 5.176064 8.214223 3.150664 43 H 7.614922 1.080595 9.826308 2.948790 8.471273 44 H 3.136799 8.480345 6.223306 8.509491 1.081494 45 H 8.945878 2.727644 11.342282 2.165852 9.366190 46 H 7.472748 4.044676 8.889733 2.147374 7.147974 47 H 10.705057 5.068023 13.198561 3.408812 10.745060 48 H 9.528001 5.902218 11.180870 3.410001 8.893681 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718333 2.452913 2.452740 1.428558 32 H 6.810520 6.141345 8.078518 7.520930 8.394568 33 H 5.708489 5.023740 6.822107 6.258328 7.064864 34 H 7.066152 6.560723 8.294013 7.866589 8.653648 35 H 6.255851 4.668996 7.193440 5.858942 7.028328 36 H 7.707171 6.350299 8.764359 7.592844 8.719452 37 H 6.542100 5.514597 7.633453 6.769563 7.737442 38 H 6.934667 5.331816 7.797842 6.407206 7.572436 39 H 8.812587 7.055120 9.703369 8.132243 9.405396 40 H 11.149436 10.262815 12.389810 11.594994 12.599706 41 H 11.223676 9.517502 12.161550 10.599216 11.882323 42 H 9.151830 8.583948 10.278391 9.774436 10.567600 43 H 2.916969 4.325221 4.253999 5.325393 5.300532 44 H 9.582655 8.226078 10.304330 9.050218 10.063759 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384814 3.251646 0.000000 34 H 10.016970 2.606216 1.778850 0.000000 35 H 8.269229 3.059450 4.266824 4.749618 0.000000 36 H 9.998133 2.496746 4.716834 4.526854 1.776020 37 H 9.044977 2.473781 4.854941 4.877591 1.774120 38 H 8.742510 4.034329 2.601248 3.460971 3.493050 39 H 10.555989 4.319700 4.530221 4.581098 3.546424 40 H 13.958616 4.494194 6.149632 4.650788 6.437653 41 H 13.028848 5.806659 6.602041 6.115930 5.556286 42 H 11.842597 4.914948 3.580115 2.546624 6.846558 43 H 6.634820 5.143026 4.667073 5.398039 5.927128 44 H 11.047523 6.969084 4.766397 5.189974 7.122487 45 H 4.580813 6.844861 5.865920 7.050717 6.737460 46 H 4.596482 5.573979 4.588153 6.089750 3.781773 47 H 2.676233 8.956399 7.685000 9.113155 8.222534 48 H 2.676185 8.049025 6.780345 8.413789 6.059073 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990477 4.822313 0.000000 39 H 3.172066 4.712609 2.411791 0.000000 40 H 4.930473 6.132238 6.056359 4.951074 0.000000 41 H 4.521864 6.288921 4.768182 2.498499 4.300607 42 H 6.420133 7.187040 4.508409 5.357724 4.702281 43 H 6.815459 5.592496 6.667492 8.347234 9.355085 44 H 7.266485 8.339002 3.662841 4.660630 7.154874 45 H 8.032674 6.783805 7.431927 9.306718 11.177780 46 H 5.499960 4.866935 4.470354 6.054636 9.518162 47 H 9.758737 8.563433 8.810133 10.753473 13.285560 48 H 7.825649 7.159804 6.524724 8.119432 11.945092 41 42 43 44 45 41 H 0.000000 42 H 6.242878 0.000000 43 H 10.485525 7.610388 0.000000 44 H 5.806685 4.167879 9.291136 0.000000 45 H 11.654254 9.146188 2.249353 10.006756 0.000000 46 H 8.509521 8.080190 4.798975 7.538716 4.298493 47 H 13.207005 11.060195 4.700287 11.197335 2.451452 48 H 10.551814 10.217284 6.348166 9.072616 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741424 0.0622864 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2521851910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1642 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2661. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3528 232. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000469 -0.000003109 -0.000002200 2 9 0.000000276 -0.000002317 -0.000000826 3 9 -0.000000175 0.000001416 -0.000000229 4 8 -0.000000147 0.000001369 0.000000554 5 7 0.000000012 -0.000001269 0.000003111 6 7 0.000000115 -0.000000327 -0.000001434 7 7 -0.000000118 0.000000341 0.000003643 8 7 0.000000001 -0.000001161 0.000005119 9 7 -0.000000252 0.000002448 -0.000000029 10 6 -0.000000010 0.000000062 0.000000100 11 6 0.000000005 -0.000000324 -0.000001595 12 6 0.000000123 -0.000001346 0.000001295 13 6 -0.000000112 0.000000459 -0.000000094 14 6 -0.000000014 0.000001081 -0.000002897 15 6 0.000000234 -0.000001089 -0.000001609 16 6 0.000000007 -0.000000774 -0.000000312 17 6 -0.000000221 0.000001968 0.000000351 18 6 0.000000050 -0.000001150 -0.000001435 19 6 0.000000215 -0.000000471 -0.000000406 20 6 -0.000000352 0.000002351 0.000000273 21 6 0.000000090 -0.000001743 0.000003812 22 6 0.000000465 -0.000002872 -0.000001862 23 6 -0.000000097 0.000001166 -0.000000259 24 6 0.000000144 -0.000000474 -0.000001067 25 6 -0.000000410 0.000000472 0.000005294 26 6 0.000000157 -0.000001382 -0.000001258 27 6 -0.000000126 0.000001268 -0.000000834 28 6 0.000000075 -0.000000634 -0.000000868 29 6 -0.000000185 0.000001949 -0.000000468 30 6 -0.000000088 0.000001058 -0.000000682 31 6 -0.000000302 0.000001739 -0.000000196 32 1 0.000000271 -0.000001357 -0.000002155 33 1 0.000000142 -0.000001476 0.000001453 34 1 0.000000271 -0.000002494 0.000000865 35 1 -0.000000144 0.000002077 -0.000002461 36 1 -0.000000058 0.000001595 -0.000002893 37 1 0.000000051 0.000000757 -0.000004095 38 1 -0.000000268 0.000001577 0.000001825 39 1 -0.000000352 0.000002951 0.000000650 40 1 0.000000182 -0.000001442 -0.000000839 41 1 -0.000000451 0.000003588 0.000000509 42 1 0.000000271 -0.000003019 0.000003389 43 1 0.000000593 -0.000003821 -0.000001925 44 1 -0.000000335 0.000001159 0.000006072 45 1 0.000000382 -0.000002630 -0.000001567 46 1 -0.000000180 0.000001929 -0.000000635 47 1 0.000000192 -0.000001345 -0.000001046 48 1 -0.000000394 0.000003250 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000041 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 1.86D-11 DEPred=-4.24D-12 R=-4.40D+00 Trust test=-4.40D+00 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.75243722D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60153 0.39847 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 -0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 -0.00000 0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 0.00000 -0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85445 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 -0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 -0.00000 0.00000 0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 0.00000 -0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 -0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 0.00000 -0.00000 0.00000 -0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 -0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00000 0.00000 3.14047 D5 -2.80481 0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 -0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00000 0.00001 -0.92453 D31 1.24660 0.00000 0.00000 0.00000 0.00001 1.24660 D32 -2.98885 0.00000 0.00000 0.00000 0.00001 -2.98884 D33 -2.99464 0.00000 0.00000 0.00000 0.00001 -2.99463 D34 -0.82350 0.00000 0.00000 0.00000 0.00000 -0.82350 D35 1.22423 0.00000 0.00000 0.00000 0.00001 1.22424 D36 1.17167 0.00000 0.00000 0.00000 0.00001 1.17167 D37 -2.94038 0.00000 0.00000 0.00000 0.00000 -2.94038 D38 -0.89265 -0.00000 0.00000 0.00000 0.00001 -0.89264 D39 1.15748 0.00000 -0.00000 -0.00000 -0.00000 1.15747 D40 -0.92716 0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98932 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92719 -0.00000 0.00000 0.00001 0.00001 1.92720 D64 -1.24574 0.00000 0.00001 0.00001 0.00001 -1.24573 D65 -2.17266 -0.00000 0.00000 0.00000 0.00001 -2.17265 D66 0.93759 0.00000 0.00001 0.00001 0.00001 0.93761 D67 -0.11051 -0.00000 0.00000 0.00001 0.00001 -0.11050 D68 2.99974 0.00000 0.00001 0.00001 0.00001 2.99975 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13868 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12047 -0.00000 -0.00001 -0.00000 -0.00001 -3.12048 D90 0.02144 -0.00000 -0.00001 -0.00000 -0.00001 0.02143 D91 0.02001 -0.00000 -0.00001 -0.00000 -0.00001 0.02000 D92 -3.12127 -0.00000 -0.00001 -0.00000 -0.00001 -3.12128 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 0.00200 -0.00000 -0.00000 0.00000 -0.00000 0.00200 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13991 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D106 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D108 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 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 0.000019 0.000004 NO Predicted change in Energy=-4.813680D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713814 2.562427 2 9 0 -3.569246 -1.143942 1.731361 3 9 0 -7.010180 -1.112382 -1.438978 4 8 0 -0.873666 0.291244 -1.258028 5 7 0 -2.131446 2.040656 0.731670 6 7 0 1.550466 -1.017454 0.229477 7 7 0 -1.824174 2.743493 -0.380992 8 7 0 -3.485702 3.761336 0.752612 9 7 0 8.661913 0.927613 -1.670995 10 6 0 -1.561454 -0.209450 -0.138606 11 6 0 -0.886590 -1.561884 0.255940 12 6 0 -1.438688 0.801549 1.026222 13 6 0 -3.038261 -0.457420 -0.476341 14 6 0 -0.805200 -2.513063 -0.941171 15 6 0 0.478579 -1.382910 0.865910 16 6 0 -3.968997 -0.908052 0.461439 17 6 0 -3.519368 -0.241682 -1.770110 18 6 0 2.652340 -0.968169 1.054882 19 6 0 -5.304114 -1.135593 0.170125 20 6 0 -4.850936 -0.455921 -2.113838 21 6 0 -3.122932 2.659245 1.391431 22 6 0 2.404348 -1.315438 2.360721 23 6 0 -5.722304 -0.899856 -1.131278 24 6 0 3.949158 -0.565487 0.491110 25 6 0 -2.666613 3.762959 -0.324976 26 6 0 5.113460 -0.519736 1.274019 27 6 0 4.034966 -0.215360 -0.865021 28 6 0 6.325591 -0.137014 0.724150 29 6 0 5.242145 0.168979 -1.426809 30 6 0 6.397458 0.210564 -0.633501 31 6 0 7.645499 0.605755 -1.205338 32 1 0 -1.526750 -2.011922 1.020665 33 1 0 -0.380781 1.026744 1.183400 34 1 0 -1.859950 0.400839 1.947996 35 1 0 -0.152254 -2.099689 -1.711238 36 1 0 -1.796767 -2.677411 -1.370561 37 1 0 -0.403631 -3.479075 -0.624223 38 1 0 -1.072797 1.246436 -1.314468 39 1 0 -2.815692 0.097113 -2.521988 40 1 0 -5.988986 -1.483989 0.933943 41 1 0 -5.210758 -0.284947 -3.122149 42 1 0 -3.536261 2.282180 2.316556 43 1 0 3.087457 -1.360547 3.196791 44 1 0 -2.681003 4.529524 -1.087734 45 1 0 5.079887 -0.786041 2.325156 46 1 0 3.137048 -0.249058 -1.471431 47 1 0 7.218678 -0.105816 1.339012 48 1 0 5.296463 0.437710 -2.476461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610614 4.273448 6.297596 0.000000 5 N 5.075422 3.634324 6.201242 2.932806 0.000000 6 N 2.562361 5.336957 8.722237 3.130779 4.812558 7 N 5.930104 4.755992 6.548417 2.772396 1.351449 8 N 7.155961 5.002668 6.401416 4.786120 2.189792 9 N 9.352613 12.863460 15.806008 9.565707 11.113427 10 C 3.861231 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369705 2.392979 3.841130 12 C 3.672128 2.970090 6.386068 2.407791 1.449849 13 C 5.017570 2.372172 4.139056 2.420126 2.919244 14 C 3.916345 4.081283 6.380556 2.822981 5.029282 15 C 1.749924 4.146203 7.840102 3.023652 4.307094 16 C 5.229516 1.352089 3.591953 3.738444 3.484896 17 C 6.259359 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260724 9.980202 4.400954 5.660575 19 C 6.536791 2.333944 2.345295 4.868713 4.524347 20 C 7.405311 4.111162 2.355570 4.136345 4.661056 21 C 5.958792 3.844344 6.111226 4.205504 1.342007 22 C 1.711966 6.009104 10.154422 5.140248 5.872870 23 C 7.497864 3.590255 1.341071 4.994405 5.001145 24 C 3.979085 7.641939 11.141428 5.201259 6.619939 25 C 7.072242 5.396383 6.623936 4.017219 2.090271 26 C 4.702262 8.717120 12.437613 6.550925 7.703143 27 C 4.977246 8.088727 11.096365 4.950330 6.757489 28 C 6.077374 9.996809 13.545230 7.479421 8.732914 29 C 6.294723 9.451901 12.319152 6.119361 7.907721 30 C 6.767010 10.332592 13.496805 7.298341 8.829221 31 C 8.191564 11.724169 14.757896 8.525131 10.069736 32 H 2.767123 2.330294 6.076760 3.305078 4.107623 33 H 3.270284 3.895953 7.443229 2.597011 2.072897 34 H 3.416093 2.314082 6.347149 3.356093 2.059650 35 H 4.385219 4.943761 6.933978 2.538187 5.198794 36 H 4.784486 3.887817 5.443681 3.110899 5.176054 37 H 3.821720 4.585056 7.064811 3.852006 5.940642 38 H 5.207876 4.606868 6.389995 0.977358 2.436843 39 H 6.469668 4.494333 4.497723 2.325242 3.851214 40 H 6.938361 2.570340 2.609920 5.841463 5.229211 41 H 8.360997 5.195092 2.599159 4.755766 5.453669 42 H 5.866390 3.475896 6.139641 4.881689 2.131596 43 H 2.446067 6.819538 11.113695 6.185816 6.699399 44 H 8.005373 6.397225 7.120130 4.610692 3.131567 45 H 4.432918 8.676877 12.666685 7.031681 7.907764 46 H 4.909958 7.485524 10.183939 4.052566 6.152518 47 H 6.775320 10.844858 14.532405 8.508131 9.612545 48 H 7.118626 9.940230 12.447192 6.290986 8.248355 6 7 8 9 10 6 N 0.000000 7 N 5.089753 0.000000 8 N 6.962291 2.254271 0.000000 9 N 7.613655 10.720053 12.707022 0.000000 10 C 3.236109 2.974499 4.501571 10.399921 0.000000 11 C 2.497268 4.452080 5.944639 10.054083 1.562109 12 C 3.588678 2.428991 3.609082 10.455285 1.547260 13 C 4.676349 3.424754 4.416835 11.842279 1.535094 14 C 3.025959 5.383631 7.030083 10.099362 2.553950 15 C 1.299056 4.887191 6.495509 8.873632 2.558866 16 C 5.525419 4.317840 4.703354 12.940511 2.577667 17 C 5.504851 3.703323 4.731745 12.237674 2.548779 18 C 1.377625 5.989771 7.754686 6.865810 4.444787 19 C 6.855855 5.240327 5.256028 14.237150 3.867889 20 C 6.839912 4.732895 5.278793 13.590708 3.844864 21 C 6.058787 2.198944 1.324499 12.298763 3.606749 22 C 2.315191 6.470882 7.940550 7.774517 4.816371 23 C 7.399910 5.388167 5.502558 14.509880 4.332982 24 C 2.454883 6.711279 8.606215 5.395748 5.557891 25 C 6.398712 1.323689 1.353553 11.755273 4.127486 26 C 3.746160 7.843372 9.620033 4.833161 6.829807 27 C 2.830904 6.581688 8.659751 4.833696 5.643370 28 C 4.880748 8.714203 10.557434 3.511203 7.934424 29 C 4.216563 7.593071 9.686600 3.511404 6.934814 30 C 5.074061 8.606667 10.592740 2.591969 7.985338 31 C 6.468611 9.742904 11.734347 1.163411 9.304325 32 H 3.329295 4.966596 6.102447 10.940509 2.143366 33 H 2.969584 2.734581 4.159820 9.483022 2.160987 34 H 4.073794 3.303558 3.919816 11.139308 2.194416 35 H 2.799440 5.293513 7.178722 9.319641 2.834082 36 H 4.064424 5.510553 6.986975 11.066636 2.768378 37 H 3.256820 6.387289 7.988641 10.134038 3.502403 38 H 3.793477 1.917583 4.052117 9.746452 1.934177 39 H 5.279788 3.545462 4.959682 11.539035 2.710647 40 H 7.586650 6.078348 5.814873 15.074825 4.730523 41 H 7.581828 5.306066 5.861910 14.000969 4.714302 42 H 6.412353 3.228129 2.153226 12.904683 4.016952 43 H 3.359316 7.332652 8.684130 7.746326 5.836289 44 H 7.099954 2.103223 2.150471 11.915355 4.961059 45 H 4.111233 8.212606 9.824502 5.633537 7.107038 46 H 2.449645 5.895603 8.055460 5.652301 4.884046 47 H 5.847288 9.635878 11.396599 3.494430 8.904202 48 H 4.844800 7.772457 9.929744 3.495001 7.274297 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070553 0.000000 15 C 1.505916 2.910923 3.876382 2.488147 0.000000 16 C 3.157683 3.105508 1.395984 3.814838 4.491105 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457492 5.915104 4.280831 2.221027 19 C 4.438874 4.407601 2.451923 4.834525 5.829650 20 C 4.749214 4.804648 2.442783 4.687745 6.175916 21 C 4.910041 2.533988 3.634466 6.129085 5.439308 22 C 3.914220 4.586005 6.197347 4.757941 2.438770 23 C 5.074129 5.089101 2.797995 5.178464 6.532461 24 C 4.942932 5.584265 7.054904 5.333704 3.585188 25 C 5.644457 3.479007 4.239414 6.575181 6.147391 26 C 6.174395 6.688635 8.337757 6.626534 4.732203 27 C 5.224116 5.879777 7.088033 5.358399 4.123976 28 C 7.366481 7.826632 9.445929 7.698512 5.979959 29 C 6.587028 7.145001 8.358283 6.633218 5.509672 30 C 7.549175 8.031757 9.460640 7.706562 6.310351 31 C 8.923594 9.356315 10.761250 9.011721 7.720725 32 H 1.094140 2.814854 2.634800 2.149553 2.107356 33 H 2.795894 1.092971 3.466942 4.150201 2.577933 34 H 2.768170 1.089816 2.828858 4.236816 3.133910 35 H 2.167550 4.191154 3.542747 1.090972 2.748347 36 H 2.172171 4.239805 2.696163 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718951 38 H 3.222966 2.410524 2.732880 3.787451 3.751570 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147834 5.092879 3.427757 5.607734 6.468712 41 H 5.633869 5.711214 3.427796 5.397231 7.034109 42 H 5.103305 2.873507 3.943815 6.408263 5.626384 43 H 4.947948 5.465529 7.199441 5.796879 3.498536 44 H 6.490811 4.462057 5.036968 7.289592 6.982590 45 H 6.362581 6.833702 8.594225 6.948795 4.863917 46 H 4.571322 5.317838 6.258439 4.576921 3.717020 47 H 8.305935 8.710403 10.422280 8.681975 6.876317 48 H 7.049435 7.600224 8.617967 6.949422 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648150 6.826298 0.000000 19 C 1.385344 2.783685 8.007247 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782370 4.309047 6.828263 4.544221 4.997717 22 C 6.662790 7.301173 1.373794 8.015700 8.567356 23 C 2.368734 2.386257 8.655555 1.387120 1.386284 24 C 7.925618 7.810048 1.470282 9.276373 9.178203 25 C 4.912535 4.341977 7.251127 5.585459 5.076441 26 C 9.126998 9.158043 2.511219 10.493985 10.524772 27 C 8.142650 7.608406 2.482821 9.441227 8.976450 28 C 10.326765 10.156550 3.780605 11.685639 11.535625 29 C 9.464176 8.777848 3.762843 10.745962 10.135719 30 C 10.483969 9.991990 4.273869 11.806132 11.364945 31 C 11.830735 11.211217 5.702409 13.138366 12.574316 32 H 2.737852 3.859106 4.307597 3.969868 4.826641 33 H 4.140044 4.492533 3.632633 5.471896 5.749118 34 H 2.893290 4.121992 4.799229 4.169379 5.116496 35 H 4.550610 3.846181 4.098476 5.568722 4.994164 36 H 3.347452 3.009944 5.347788 4.129455 3.849081 37 H 4.527765 4.636980 4.296860 5.489775 5.580048 38 H 4.022890 2.899624 4.939124 5.077610 4.220349 39 H 3.352806 1.084095 6.620288 3.867722 2.148174 40 H 2.152978 3.867071 8.657553 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715683 4.803228 7.103195 4.406092 5.371588 43 H 7.581586 8.340989 2.220599 8.923552 9.593707 44 H 5.798802 4.892127 7.953615 6.368397 5.533188 45 H 9.239623 9.540163 2.745860 10.611024 10.882779 46 H 7.393655 6.663118 2.671015 8.644875 8.016443 47 H 11.250680 11.179925 4.655730 12.619313 12.558675 48 H 9.812802 8.870140 4.630147 11.038656 10.193124 21 22 23 24 25 21 C 0.000000 22 C 6.876660 0.000000 23 C 5.078189 8.854899 0.000000 24 C 7.824572 2.538564 9.812294 0.000000 25 C 2.091044 7.662749 5.632870 7.947947 0.000000 26 C 8.829375 3.025450 11.106022 1.403794 9.023735 27 C 8.036817 3.778160 9.784873 1.403225 7.812159 28 C 9.876179 4.409444 12.213776 2.425970 9.857494 29 C 9.171610 4.960037 11.020386 2.426864 8.756665 30 C 10.036644 5.219097 12.180700 2.803779 9.740230 31 C 11.265839 6.624003 13.452528 4.232337 10.820472 32 H 4.950260 4.211220 4.844607 5.688424 6.038153 33 H 3.198082 3.824768 6.131997 4.665066 3.871317 34 H 2.646750 4.615212 5.107986 6.066468 4.137748 35 H 6.410845 4.871562 5.727251 4.901601 6.527968 36 H 6.153634 5.781592 4.315877 6.398570 6.582419 37 H 7.009739 4.634217 5.932770 5.355347 7.593267 38 H 3.677088 5.671044 5.124261 5.635885 3.138827 39 H 4.687619 7.285943 3.372894 7.435119 4.276391 40 H 5.058652 8.515407 2.162745 9.990318 6.336680 41 H 5.779247 9.440000 2.145544 9.850807 5.539169 42 H 1.081145 6.945188 5.176070 8.214192 3.150664 43 H 7.614918 1.080595 9.826307 2.948790 8.471273 44 H 3.136799 8.480343 6.223310 8.509461 1.081494 45 H 8.945841 2.727642 11.342276 2.165853 9.366154 46 H 7.472721 4.044676 8.889733 2.147374 7.147945 47 H 10.705008 5.068022 13.198555 3.408811 10.745010 48 H 9.527960 5.902218 11.180868 3.410001 8.893635 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452740 1.428558 32 H 6.810521 6.141346 8.078519 7.520931 8.394569 33 H 5.708458 5.023711 6.822072 6.258295 7.064829 34 H 7.066127 6.560701 8.293984 7.866564 8.653619 35 H 6.255858 4.669003 7.193448 5.858950 7.028337 36 H 7.707178 6.350305 8.764367 7.592851 8.719460 37 H 6.542118 5.514614 7.633474 6.769582 7.737464 38 H 6.934652 5.331800 7.797823 6.407186 7.572414 39 H 8.812583 7.055118 9.703365 8.132240 9.405392 40 H 11.149428 10.262811 12.389801 11.594989 12.599698 41 H 11.223675 9.517503 12.161548 10.599218 11.882322 42 H 9.151791 8.583915 10.278345 9.774396 10.567554 43 H 2.916968 4.325221 4.253998 5.325393 5.300532 44 H 9.582617 8.226042 10.304282 9.050171 10.063707 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384776 3.251649 0.000000 34 H 10.016939 2.606220 1.778850 0.000000 35 H 8.269239 3.059450 4.266818 4.749617 0.000000 36 H 9.998143 2.496747 4.716831 4.526857 1.776020 37 H 9.045000 2.473780 4.854939 4.877593 1.774120 38 H 8.742486 4.034330 2.601248 3.460971 3.493047 39 H 10.555985 4.319698 4.530222 4.581098 3.546428 40 H 13.958608 4.494194 6.149632 4.650787 6.437663 41 H 13.028847 5.806657 6.602042 6.115929 5.556295 42 H 11.842545 4.914955 3.580113 2.546625 6.846561 43 H 6.634819 5.143027 4.667074 5.398037 5.927125 44 H 11.047462 6.969087 4.766396 5.189974 7.122485 45 H 4.580813 6.844862 5.865892 7.050692 6.737466 46 H 4.596482 5.573979 4.588128 6.089732 3.781778 47 H 2.676233 8.956400 7.684965 9.113125 8.222542 48 H 2.676185 8.049026 6.780312 8.413764 6.059082 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990470 4.822310 0.000000 39 H 3.172061 4.712608 2.411791 0.000000 40 H 4.930486 6.132245 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768183 2.498500 4.300607 42 H 6.420141 7.187044 4.508409 5.357727 4.702288 43 H 6.815459 5.592495 6.667498 8.347238 9.355081 44 H 7.266483 8.339001 3.662841 4.660633 7.154878 45 H 8.032681 6.783822 7.431913 9.306715 11.177770 46 H 5.499963 4.866948 4.470339 6.054636 9.518160 47 H 9.758746 8.563455 8.810113 10.753468 13.285549 48 H 7.825656 7.159823 6.524702 8.119430 11.945088 41 42 43 44 45 41 H 0.000000 42 H 6.242883 0.000000 43 H 10.485527 7.610381 0.000000 44 H 5.806689 4.167878 9.291136 0.000000 45 H 11.654252 9.146149 2.249351 10.006720 0.000000 46 H 8.509525 8.080164 4.798975 7.538686 4.298494 47 H 13.207002 11.060145 4.700285 11.197283 2.451451 48 H 10.551816 10.217244 6.348167 9.072566 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741420 0.0622866 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2527968025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2645. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2645. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2430 764. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000444 -0.000003136 -0.000002071 2 9 0.000000312 -0.000002307 -0.000000758 3 9 -0.000000160 0.000001432 -0.000000236 4 8 -0.000000222 0.000001532 0.000000633 5 7 0.000000014 -0.000000865 0.000002828 6 7 0.000000062 -0.000000203 -0.000001356 7 7 -0.000000179 0.000000340 0.000003844 8 7 -0.000000100 -0.000001080 0.000005289 9 7 -0.000000261 0.000002402 -0.000000014 10 6 -0.000000018 0.000000084 0.000000059 11 6 0.000000140 -0.000000406 -0.000001701 12 6 0.000000099 -0.000001329 0.000001320 13 6 -0.000000036 0.000000409 0.000000031 14 6 -0.000000038 0.000001093 -0.000002833 15 6 0.000000145 -0.000001071 -0.000001650 16 6 0.000000147 -0.000000770 -0.000000472 17 6 -0.000000240 0.000002011 0.000000343 18 6 0.000000251 -0.000001233 -0.000001450 19 6 0.000000034 -0.000000472 -0.000000545 20 6 -0.000000272 0.000002359 0.000000256 21 6 0.000000093 -0.000001982 0.000003874 22 6 0.000000358 -0.000002800 -0.000001828 23 6 -0.000000132 0.000001086 -0.000000115 24 6 0.000000078 -0.000000437 -0.000001201 25 6 -0.000000142 0.000000177 0.000005053 26 6 0.000000279 -0.000001341 -0.000001267 27 6 -0.000000087 0.000001207 -0.000000730 28 6 0.000000145 -0.000000606 -0.000001128 29 6 -0.000000125 0.000001968 -0.000000371 30 6 -0.000000053 0.000001035 -0.000000532 31 6 -0.000000378 0.000001759 -0.000000177 32 1 0.000000226 -0.000001340 -0.000002130 33 1 0.000000119 -0.000001505 0.000001427 34 1 0.000000261 -0.000002508 0.000000891 35 1 -0.000000159 0.000002074 -0.000002441 36 1 -0.000000088 0.000001574 -0.000002920 37 1 0.000000067 0.000000715 -0.000004106 38 1 -0.000000236 0.000001532 0.000001784 39 1 -0.000000386 0.000002957 0.000000648 40 1 0.000000209 -0.000001443 -0.000000839 41 1 -0.000000441 0.000003582 0.000000530 42 1 0.000000215 -0.000003029 0.000003442 43 1 0.000000498 -0.000003810 -0.000002039 44 1 -0.000000369 0.000001212 0.000006070 45 1 0.000000360 -0.000002665 -0.000001590 46 1 -0.000000226 0.000001918 -0.000000654 47 1 0.000000179 -0.000001357 -0.000001077 48 1 -0.000000386 0.000003239 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 RMS 0.000001643 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 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= -1.46D-11 DEPred=-4.81D-12 R= 3.02D+00 Trust test= 3.02D+00 RLast= 4.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.10936308D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621601D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 -0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85445 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 0.00000 0.00000 1.90526 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 -0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 -0.00000 -0.00000 -3.11946 D13 2.12778 -0.00000 0.00000 -0.00001 -0.00001 2.12777 D14 -2.06823 -0.00000 0.00000 -0.00001 -0.00001 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00001 -0.00001 -0.01047 D16 -0.00372 0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00001 -0.00001 -3.13712 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24659 D32 -2.98884 -0.00000 0.00000 -0.00001 -0.00001 -2.98886 D33 -2.99463 -0.00000 0.00000 -0.00001 -0.00001 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82351 D35 1.22424 -0.00000 0.00000 -0.00001 -0.00001 1.22423 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00001 1.17166 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89264 -0.00000 0.00000 -0.00001 -0.00001 -0.89265 D39 1.15747 -0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06209 D62 -1.02573 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92720 -0.00000 0.00000 -0.00003 -0.00003 1.92717 D64 -1.24573 -0.00000 0.00000 -0.00003 -0.00003 -1.24576 D65 -2.17265 -0.00000 0.00000 -0.00003 -0.00003 -2.17268 D66 0.93761 -0.00000 0.00000 -0.00003 -0.00003 0.93758 D67 -0.11050 -0.00000 0.00000 -0.00003 -0.00003 -0.11053 D68 2.99975 -0.00000 0.00000 -0.00003 -0.00003 2.99972 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00001 0.00001 -3.14053 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12048 0.00000 0.00000 -0.00002 -0.00002 -3.12050 D90 0.02143 -0.00000 0.00000 -0.00002 -0.00002 0.02141 D91 0.02000 0.00000 0.00000 -0.00003 -0.00003 0.01997 D92 -3.12128 -0.00000 0.00000 -0.00003 -0.00003 -3.12130 D93 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00063 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-8.936218D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751645 -1.713749 2.562437 2 9 0 -3.569253 -1.143970 1.731344 3 9 0 -7.010161 -1.112415 -1.439022 4 8 0 -0.873665 0.291288 -1.258004 5 7 0 -2.131487 2.040660 0.731704 6 7 0 1.550476 -1.017437 0.229475 7 7 0 -1.824214 2.743515 -0.380947 8 7 0 -3.485774 3.761315 0.752649 9 7 0 8.661950 0.927501 -1.671030 10 6 0 -1.561458 -0.209428 -0.138594 11 6 0 -0.886581 -1.561859 0.255942 12 6 0 -1.438714 0.801559 1.026246 13 6 0 -3.038259 -0.457412 -0.476344 14 6 0 -0.805184 -2.513029 -0.941175 15 6 0 0.478586 -1.382877 0.865912 16 6 0 -3.968997 -0.908069 0.461423 17 6 0 -3.519359 -0.241663 -1.770114 18 6 0 2.652350 -0.968142 1.054881 19 6 0 -5.304108 -1.135625 0.170094 20 6 0 -4.850921 -0.455916 -2.113855 21 6 0 -3.122992 2.659223 1.391460 22 6 0 2.404352 -1.315382 2.360726 23 6 0 -5.722291 -0.899876 -1.131308 24 6 0 3.949172 -0.565484 0.491102 25 6 0 -2.666671 3.762966 -0.324928 26 6 0 5.113468 -0.519701 1.274019 27 6 0 4.034992 -0.215417 -0.865043 28 6 0 6.325605 -0.137007 0.724143 29 6 0 5.242178 0.168893 -1.426838 30 6 0 6.397484 0.210509 -0.633522 31 6 0 7.645531 0.605670 -1.205366 32 1 0 -1.526737 -2.011908 1.020665 33 1 0 -0.380812 1.026768 1.183435 34 1 0 -1.859977 0.400833 1.948014 35 1 0 -0.152245 -2.099643 -1.711241 36 1 0 -1.796750 -2.677386 -1.370563 37 1 0 -0.403602 -3.479039 -0.624234 38 1 0 -1.072808 1.246477 -1.314435 39 1 0 -2.815682 0.097151 -2.521982 40 1 0 -5.988981 -1.484040 0.933902 41 1 0 -5.210737 -0.284932 -3.122167 42 1 0 -3.536326 2.282139 2.316574 43 1 0 3.087460 -1.360480 3.196798 44 1 0 -2.681065 4.529540 -1.087677 45 1 0 5.079885 -0.785957 2.325168 46 1 0 3.137080 -0.249140 -1.471460 47 1 0 7.218686 -0.105785 1.339011 48 1 0 5.296505 0.437576 -2.476501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753223 4.678896 0.000000 4 O 4.610594 4.273448 6.297597 0.000000 5 N 5.075393 3.634325 6.201241 2.932806 0.000000 6 N 2.562361 5.336970 8.722237 3.130785 4.812592 7 N 5.930072 4.755993 6.548417 2.772398 1.351449 8 N 7.155933 5.002663 6.401404 4.786118 2.189792 9 N 9.352614 12.863494 15.806016 9.565737 11.113530 10 C 3.861217 2.898496 5.674052 1.406006 2.478960 11 C 2.833156 3.090011 6.369704 2.392980 3.841130 12 C 3.672101 2.970091 6.386068 2.407791 1.449849 13 C 5.017563 2.372172 4.139056 2.420126 2.919242 14 C 3.916358 4.081270 6.380542 2.822988 5.029283 15 C 1.749924 4.146209 7.840103 3.023645 4.307098 16 C 5.229516 1.352089 3.591953 3.738443 3.484895 17 C 6.259353 3.616193 3.612967 2.746996 3.659819 18 C 2.537978 6.260739 9.980204 4.400952 5.660603 19 C 6.536794 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661053 21 C 5.958765 3.844339 6.111216 4.205502 1.342007 22 C 1.711966 6.009115 10.154425 5.140233 5.872868 23 C 7.497865 3.590255 1.341071 4.994406 5.001143 24 C 3.979086 7.641960 11.141431 5.201268 6.619992 25 C 7.072211 5.396381 6.623930 4.017219 2.090271 26 C 4.702262 8.717138 12.437615 6.550924 7.703176 27 C 4.977247 8.088756 11.096372 4.950363 6.757585 28 C 6.077374 9.996832 13.545234 7.479428 8.732966 29 C 6.294724 9.451933 12.319160 6.119398 7.907828 30 C 6.767011 10.332621 13.496811 7.298364 8.829306 31 C 8.191564 11.724201 14.757904 8.525158 10.069832 32 H 2.767126 2.330290 6.076766 3.305078 4.107617 33 H 3.270250 3.895955 7.443229 2.597010 2.072897 34 H 3.416071 2.314084 6.347151 3.356093 2.059650 35 H 4.385232 4.943749 6.933955 2.538193 5.198797 36 H 4.784496 3.887796 5.443664 3.110913 5.176053 37 H 3.821743 4.585045 7.064801 3.852011 5.940642 38 H 5.207850 4.606869 6.389996 0.977358 2.436844 39 H 6.469660 4.494334 4.497723 2.325243 3.851210 40 H 6.938366 2.570340 2.609920 5.841463 5.229211 41 H 8.360995 5.195092 2.599159 4.755767 5.453666 42 H 5.866367 3.475888 6.139628 4.881686 2.131596 43 H 2.446067 6.819549 11.113699 6.185799 6.699392 44 H 8.005341 6.397224 7.120124 4.610693 3.131566 45 H 4.432917 8.676888 12.666685 7.031667 7.907767 46 H 4.909960 7.485557 10.183947 4.052617 6.152634 47 H 6.775319 10.844878 14.532408 8.508132 9.612585 48 H 7.118628 9.940267 12.447203 6.291036 8.248486 6 7 8 9 10 6 N 0.000000 7 N 5.089784 0.000000 8 N 6.962327 2.254271 0.000000 9 N 7.613656 10.720161 12.707160 0.000000 10 C 3.236122 2.974500 4.501567 10.399954 0.000000 11 C 2.497268 4.452081 5.944636 10.054083 1.562109 12 C 3.588711 2.428991 3.609081 10.455361 1.547260 13 C 4.676355 3.424754 4.416826 11.842304 1.535094 14 C 3.025946 5.383636 7.030078 10.099334 2.553951 15 C 1.299056 4.887193 6.495513 8.873633 2.558866 16 C 5.525427 4.317841 4.703347 12.940537 2.577666 17 C 5.504853 3.703322 4.731733 12.237690 2.548779 18 C 1.377625 5.989793 7.754719 6.865810 4.444795 19 C 6.855860 5.240328 5.256019 14.237170 3.867889 20 C 6.839911 4.732894 5.278779 13.590718 3.844864 21 C 6.058824 2.198945 1.324499 12.298885 3.606746 22 C 2.315191 6.470873 7.940552 7.774517 4.816367 23 C 7.399911 5.388167 5.502546 14.509893 4.332982 24 C 2.454883 6.711329 8.606278 5.395748 5.557907 25 C 6.398745 1.323689 1.353553 11.755403 4.127485 26 C 3.746161 7.843400 9.620077 4.833160 6.829815 27 C 2.830905 6.581787 8.659865 4.833696 5.643405 28 C 4.880749 8.714252 10.557504 3.511202 7.934439 29 C 4.216564 7.593185 9.686734 3.511404 6.934851 30 C 5.074062 8.606755 10.592851 2.591969 7.985366 31 C 6.468612 9.743004 11.734474 1.163411 9.304356 32 H 3.329293 4.966593 6.102439 10.940507 2.143366 33 H 2.969627 2.734579 4.159822 9.483109 2.160987 34 H 4.073826 3.303558 3.919815 11.139381 2.194416 35 H 2.799430 5.293519 7.178719 9.319616 2.834081 36 H 4.064416 5.510559 6.986967 11.066612 2.768380 37 H 3.256797 6.387292 7.988637 10.133983 3.502404 38 H 3.793492 1.917585 4.052117 9.746508 1.934177 39 H 5.279788 3.545459 4.959670 11.539048 2.710647 40 H 7.586656 6.078350 5.814865 15.074846 4.730523 41 H 7.581825 5.306064 5.861895 14.000973 4.714302 42 H 6.412390 3.228129 2.153226 12.904804 4.016947 43 H 3.359316 7.332637 8.684126 7.746325 5.836282 44 H 7.099985 2.103223 2.150471 11.915494 4.961058 45 H 4.111233 8.212600 9.824511 5.633536 7.107034 46 H 2.449647 5.895730 8.055595 5.652301 4.884093 47 H 5.847289 9.635912 11.396655 3.494429 8.904212 48 H 4.844802 7.772602 9.929908 3.495001 7.274344 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531156 3.906226 3.070547 0.000000 15 C 1.505915 2.910929 3.876382 2.488147 0.000000 16 C 3.157680 3.105509 1.395984 3.814825 4.491108 17 C 3.574819 3.638272 1.397084 3.634967 4.922861 18 C 3.676253 4.457517 5.915110 4.280824 2.221027 19 C 4.438872 4.407601 2.451923 4.834510 5.829653 20 C 4.749214 4.804647 2.442783 4.687737 6.175914 21 C 4.910037 2.533987 3.634458 6.129080 5.439314 22 C 3.914219 4.586004 6.197346 4.757944 2.438770 23 C 5.074127 5.089101 2.797996 5.178451 6.532462 24 C 4.942932 5.584309 7.054915 5.333690 3.585189 25 C 5.644456 3.479006 4.239409 6.575181 6.147393 26 C 6.174396 6.688662 8.337763 6.626528 4.732203 27 C 5.224117 5.879853 7.088056 5.358369 4.123978 28 C 7.366481 7.826674 9.445940 7.698501 5.979960 29 C 6.587028 7.145083 8.358309 6.633186 5.509673 30 C 7.549176 8.031823 9.460660 7.706539 6.310352 31 C 8.923595 9.356387 10.761273 9.011696 7.720726 32 H 1.094141 2.814848 2.634803 2.149553 2.107356 33 H 2.795896 1.092971 3.466941 4.150207 2.577939 34 H 2.768170 1.089816 2.828859 4.236814 3.133919 35 H 2.167550 4.191159 3.542736 1.090972 2.748349 36 H 2.172171 4.239804 2.696156 1.092973 3.443070 37 H 2.164153 4.703090 4.011673 1.093112 2.718950 38 H 3.222967 2.410525 2.732880 3.787457 3.751565 39 H 3.767042 3.870679 2.131131 3.654325 4.951819 40 H 5.147831 5.092879 3.427757 5.607717 6.468716 41 H 5.633869 5.711213 3.427796 5.397225 7.034106 42 H 5.103300 2.873507 3.943805 6.408253 5.626392 43 H 4.947948 5.465524 7.199440 5.796884 3.498535 44 H 6.490811 4.462057 5.036964 7.289594 6.982592 45 H 6.362581 6.833706 8.594223 6.948799 4.863917 46 H 4.571323 5.317931 6.258470 4.576880 3.717022 47 H 8.305935 8.710435 10.422288 8.681968 6.876317 48 H 7.049436 7.600322 8.618000 6.949381 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648160 6.826298 0.000000 19 C 1.385344 2.783685 8.007254 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782363 4.309036 6.828297 4.544213 4.997706 22 C 6.662795 7.301169 1.373794 8.015706 8.567354 23 C 2.368734 2.386258 8.655558 1.387120 1.386285 24 C 7.925632 7.810052 1.470282 9.276384 9.178205 25 C 4.912532 4.341969 7.251154 5.585455 5.076433 26 C 9.127009 9.158042 2.511219 10.493994 10.524771 27 C 8.142672 7.608420 2.482822 9.441244 8.976459 28 C 10.326780 10.156554 3.780606 11.685651 11.535626 29 C 9.464202 8.777865 3.762843 10.745981 10.135730 30 C 10.483990 9.992001 4.273870 11.806149 11.364952 31 C 11.830759 11.211230 5.702409 13.138385 12.574324 32 H 2.737853 3.859112 4.307596 3.969871 4.826647 33 H 4.140044 4.492532 3.632665 5.471896 5.749117 34 H 2.893292 4.121992 4.799258 4.169381 5.116497 35 H 4.550595 3.846168 4.098473 5.568703 4.994146 36 H 3.347433 3.009945 5.347783 4.129433 3.849075 37 H 4.527756 4.636980 4.296845 5.489764 5.580044 38 H 4.022891 2.899623 4.939129 5.077611 4.220350 39 H 3.352806 1.084095 6.620284 3.867723 2.148173 40 H 2.152978 3.867071 8.657562 1.083442 3.411898 41 H 3.843479 2.165798 8.929873 3.401672 1.084156 42 H 3.715672 4.803216 7.103232 4.406080 5.371574 43 H 7.581591 8.340984 2.220599 8.923559 9.593704 44 H 5.798799 4.892120 7.953639 6.368394 5.533181 45 H 9.239627 9.540156 2.745860 10.611028 10.882773 46 H 7.393683 6.663139 2.671016 8.644895 8.016457 47 H 11.250692 11.179925 4.655730 12.619324 12.558674 48 H 9.812832 8.870164 4.630147 11.038679 10.193139 21 22 23 24 25 21 C 0.000000 22 C 6.876664 0.000000 23 C 5.078179 8.854901 0.000000 24 C 7.824634 2.538564 9.812300 0.000000 25 C 2.091044 7.662744 5.632864 7.948004 0.000000 26 C 8.829418 3.025450 11.106025 1.403795 9.023770 27 C 8.036922 3.778160 9.784884 1.403225 7.812269 28 C 9.876245 4.409444 12.213782 2.425971 9.857554 29 C 9.171730 4.960038 11.020398 2.426864 8.756795 30 C 10.036744 5.219097 12.180710 2.803780 9.740333 31 C 11.265953 6.624003 13.452539 4.232337 10.820592 32 H 4.950251 4.211220 4.844613 5.688423 6.038148 33 H 3.198084 3.824764 6.131997 4.665121 3.871317 34 H 2.646750 4.615218 5.107987 6.066513 4.137748 35 H 6.410843 4.871568 5.727231 4.901589 6.527970 36 H 6.153624 5.781594 4.315861 6.398558 6.582420 37 H 7.009734 4.634221 5.932761 5.355317 7.593267 38 H 3.677088 5.671030 5.124262 5.635907 3.138828 39 H 4.687609 7.285935 3.372894 7.435120 4.276382 40 H 5.058644 8.515416 2.162745 9.990331 6.336677 41 H 5.779235 9.439996 2.145544 9.850805 5.539160 42 H 1.081145 6.945198 5.176056 8.214255 3.150664 43 H 7.614918 1.080595 9.826310 2.948789 8.471262 44 H 3.136799 8.480335 6.223305 8.509516 1.081494 45 H 8.945852 2.727641 11.342275 2.165852 9.366154 46 H 7.472843 4.044677 8.889747 2.147374 7.148080 47 H 10.705061 5.068021 13.198559 3.408812 10.745056 48 H 9.528104 5.902218 11.180885 3.410001 8.893799 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403278 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810520 6.141344 8.078518 7.520929 8.394567 33 H 5.708492 5.023804 6.822122 6.258393 7.064907 34 H 7.066158 6.560771 8.294028 7.866641 8.653683 35 H 6.255855 4.668973 7.193440 5.858919 7.028316 36 H 7.707173 6.350280 8.764358 7.592824 8.719440 37 H 6.542102 5.514557 7.633448 6.769521 7.737418 38 H 6.934658 5.331858 7.797842 6.407251 7.572459 39 H 8.812579 7.055131 9.703364 8.132256 9.405401 40 H 11.149439 10.262828 12.389815 11.595008 12.599716 41 H 11.223670 9.517507 12.161544 10.599223 11.882323 42 H 9.151839 8.584017 10.278414 9.774512 10.567654 43 H 2.916967 4.325221 4.253998 5.325393 5.300531 44 H 9.582651 8.226155 10.304342 9.050307 10.063814 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875085 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794765 0.000000 33 H 8.384860 3.251644 0.000000 34 H 10.017009 2.606213 1.778850 0.000000 35 H 8.269216 3.059450 4.266830 4.749619 0.000000 36 H 9.998120 2.496745 4.716836 4.526851 1.776020 37 H 9.044949 2.473782 4.854944 4.877591 1.774119 38 H 8.742538 4.034329 2.601247 3.460971 3.493052 39 H 10.555995 4.319705 4.530220 4.581098 3.546421 40 H 13.958627 4.494195 6.149633 4.650789 6.437643 41 H 13.028849 5.806664 6.602040 6.115929 5.556278 42 H 11.842658 4.914943 3.580116 2.546624 6.846555 43 H 6.634818 5.143027 4.667064 5.398039 5.927132 44 H 11.047588 6.969083 4.766396 5.189973 7.122488 45 H 4.580812 6.844862 5.865895 7.050702 6.737473 46 H 4.596481 5.573977 4.588242 6.089815 3.781734 47 H 2.676232 8.956399 7.685002 9.113160 8.222538 48 H 2.676184 8.049023 6.780428 8.413853 6.059041 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990482 4.822315 0.000000 39 H 3.172073 4.712612 2.411790 0.000000 40 H 4.930460 6.132231 6.056360 4.951074 0.000000 41 H 4.521864 6.288921 4.768182 2.498499 4.300606 42 H 6.420124 7.187036 4.508408 5.357717 4.702276 43 H 6.815462 5.592503 6.667479 8.347228 9.355092 44 H 7.266487 8.339002 3.662842 4.660625 7.154875 45 H 8.032685 6.783825 7.431899 9.306702 11.177778 46 H 5.499930 4.866874 4.470423 6.054658 9.518179 47 H 9.758740 8.563437 8.810123 10.753464 13.285563 48 H 7.825622 7.159748 6.524789 8.119454 11.945110 41 42 43 44 45 41 H 0.000000 42 H 6.242869 0.000000 43 H 10.485522 7.610388 0.000000 44 H 5.806680 4.167879 9.291122 0.000000 45 H 11.654242 9.146167 2.249349 10.006716 0.000000 46 H 8.509533 8.080280 4.798976 7.538825 4.298493 47 H 13.206997 11.060204 4.700284 11.197327 2.451451 48 H 10.551826 10.217382 6.348166 9.072741 4.959837 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741429 0.0622861 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2515519666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 12. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3426 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 12. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3528 232. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000428 -0.000003113 -0.000002187 2 9 0.000000278 -0.000002309 -0.000000830 3 9 -0.000000174 0.000001421 -0.000000222 4 8 -0.000000155 0.000001372 0.000000542 5 7 0.000000102 -0.000001280 0.000003031 6 7 0.000000136 -0.000000292 -0.000001400 7 7 -0.000000187 0.000000361 0.000003657 8 7 0.000000018 -0.000001091 0.000005050 9 7 -0.000000262 0.000002450 -0.000000023 10 6 0.000000031 0.000000044 0.000000117 11 6 0.000000015 -0.000000299 -0.000001607 12 6 0.000000120 -0.000001349 0.000001299 13 6 -0.000000088 0.000000471 -0.000000121 14 6 -0.000000009 0.000001072 -0.000002901 15 6 0.000000259 -0.000001106 -0.000001591 16 6 0.000000015 -0.000000796 -0.000000242 17 6 -0.000000242 0.000001968 0.000000321 18 6 0.000000050 -0.000001161 -0.000001472 19 6 0.000000176 -0.000000466 -0.000000425 20 6 -0.000000362 0.000002341 0.000000283 21 6 0.000000072 -0.000001730 0.000003818 22 6 0.000000473 -0.000002868 -0.000001878 23 6 -0.000000080 0.000001177 -0.000000284 24 6 0.000000134 -0.000000477 -0.000001058 25 6 -0.000000400 0.000000423 0.000005338 26 6 0.000000150 -0.000001393 -0.000001256 27 6 -0.000000143 0.000001258 -0.000000833 28 6 0.000000068 -0.000000661 -0.000000832 29 6 -0.000000253 0.000001958 -0.000000482 30 6 -0.000000067 0.000001071 -0.000000654 31 6 -0.000000215 0.000001760 -0.000000232 32 1 0.000000260 -0.000001361 -0.000002150 33 1 0.000000133 -0.000001478 0.000001452 34 1 0.000000263 -0.000002503 0.000000871 35 1 -0.000000148 0.000002077 -0.000002451 36 1 -0.000000069 0.000001590 -0.000002899 37 1 0.000000052 0.000000751 -0.000004093 38 1 -0.000000271 0.000001574 0.000001833 39 1 -0.000000348 0.000002941 0.000000646 40 1 0.000000182 -0.000001437 -0.000000833 41 1 -0.000000444 0.000003585 0.000000517 42 1 0.000000252 -0.000003033 0.000003440 43 1 0.000000576 -0.000003829 -0.000001941 44 1 -0.000000339 0.000001150 0.000006080 45 1 0.000000393 -0.000002639 -0.000001583 46 1 -0.000000186 0.000001939 -0.000000623 47 1 0.000000202 -0.000001351 -0.000001045 48 1 -0.000000398 0.000003268 -0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000044 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= 1.77D-11 DEPred=-8.94D-12 R=-1.98D+00 Trust test=-1.98D+00 RLast= 9.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-3.81944988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621607D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85445 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 0.00000 0.00000 0.00000 1.87694 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89932 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00001 -0.00001 3.14046 D5 -2.80481 0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72555 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11946 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12777 0.00000 0.00000 0.00001 0.00001 2.12778 D14 -2.06823 0.00000 0.00000 0.00001 0.00001 -2.06822 D15 -0.01047 0.00000 0.00000 0.00001 0.00001 -0.01046 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 -0.00001 -0.00001 0.03299 D20 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13712 0.00000 0.00000 0.00001 0.00001 -3.13710 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00002 0.00002 -0.92453 D31 1.24659 0.00000 0.00000 0.00001 0.00001 1.24660 D32 -2.98886 0.00000 0.00000 0.00002 0.00002 -2.98884 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82351 0.00000 0.00000 0.00001 0.00001 -0.82350 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22424 D36 1.17166 0.00000 0.00000 0.00001 0.00001 1.17168 D37 -2.94039 0.00000 0.00000 0.00001 0.00001 -2.94038 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89264 D39 1.15748 0.00000 0.00000 -0.00000 -0.00000 1.15747 D40 -0.92715 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12352 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06209 0.00000 0.00000 0.00001 0.00001 1.06210 D62 -1.02574 0.00000 0.00000 0.00001 0.00001 -1.02573 D63 1.92717 0.00000 0.00000 0.00004 0.00004 1.92721 D64 -1.24576 0.00000 0.00000 0.00004 0.00004 -1.24572 D65 -2.17268 0.00000 0.00000 0.00004 0.00004 -2.17263 D66 0.93758 0.00000 0.00000 0.00004 0.00004 0.93762 D67 -0.11053 0.00000 0.00000 0.00004 0.00004 -0.11049 D68 2.99972 0.00000 0.00000 0.00004 0.00004 2.99977 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 0.00001 0.00001 3.13868 D87 -3.14053 -0.00000 0.00000 -0.00001 -0.00001 -3.14055 D88 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12050 -0.00000 0.00000 0.00006 0.00006 -3.12044 D90 0.02141 0.00000 0.00000 0.00006 0.00006 0.02147 D91 0.01997 0.00000 0.00000 0.00007 0.00007 0.02004 D92 -3.12130 0.00000 0.00000 0.00007 0.00007 -3.12123 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00215 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00001 0.00001 -3.14101 D102 0.00199 0.00000 0.00000 0.00001 0.00001 0.00200 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 0.00001 0.00001 -3.13991 D105 3.14126 -0.00000 0.00000 -0.00001 -0.00001 3.14125 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D107 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 0.00000 0.00000 -0.00001 -0.00001 3.13988 D112 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D113 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D121 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000481 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-1.913370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713836 2.562430 2 9 0 -3.569245 -1.143926 1.731369 3 9 0 -7.010185 -1.112374 -1.438962 4 8 0 -0.873664 0.291222 -1.258037 5 7 0 -2.131428 2.040657 0.731650 6 7 0 1.550461 -1.017461 0.229483 7 7 0 -1.824153 2.743483 -0.381019 8 7 0 -3.485672 3.761347 0.752580 9 7 0 8.661891 0.927666 -1.670984 10 6 0 -1.561452 -0.209460 -0.138609 11 6 0 -0.886594 -1.561894 0.255946 12 6 0 -1.438678 0.801547 1.026210 13 6 0 -3.038261 -0.457425 -0.476338 14 6 0 -0.805207 -2.513081 -0.941160 15 6 0 0.478576 -1.382923 0.865915 16 6 0 -3.968998 -0.908045 0.461447 17 6 0 -3.519370 -0.241696 -1.770108 18 6 0 2.652337 -0.968181 1.054886 19 6 0 -5.304117 -1.135581 0.170137 20 6 0 -4.850939 -0.455930 -2.113832 21 6 0 -3.122908 2.659259 1.391408 22 6 0 2.404348 -1.315458 2.360723 23 6 0 -5.722308 -0.899853 -1.131267 24 6 0 3.949152 -0.565489 0.491114 25 6 0 -2.666584 3.762956 -0.325008 26 6 0 5.113464 -0.519786 1.274010 27 6 0 4.034945 -0.215301 -0.865001 28 6 0 6.325592 -0.137049 0.724142 29 6 0 5.242120 0.169052 -1.426789 30 6 0 6.397444 0.210590 -0.633494 31 6 0 7.645481 0.605796 -1.205329 32 1 0 -1.526756 -2.011925 1.020673 33 1 0 -0.380769 1.026738 1.183386 34 1 0 -1.859941 0.400847 1.947989 35 1 0 -0.152259 -2.099714 -1.711228 36 1 0 -1.796775 -2.677426 -1.370549 37 1 0 -0.403644 -3.479093 -0.624204 38 1 0 -1.072789 1.246414 -1.314483 39 1 0 -2.815694 0.097089 -2.521991 40 1 0 -5.988988 -1.483967 0.933959 41 1 0 -5.210762 -0.284962 -3.122143 42 1 0 -3.536238 2.282204 2.316537 43 1 0 3.087457 -1.360568 3.196792 44 1 0 -2.680970 4.529515 -1.087773 45 1 0 5.079904 -0.786141 2.325135 46 1 0 3.137018 -0.248962 -1.471401 47 1 0 7.218688 -0.105890 1.338993 48 1 0 5.296426 0.437831 -2.476428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610623 4.273449 6.297596 0.000000 5 N 5.075438 3.634326 6.201244 2.932806 0.000000 6 N 2.562361 5.336952 8.722235 3.130774 4.812543 7 N 5.930118 4.755994 6.548420 2.772395 1.351449 8 N 7.155978 5.002671 6.401423 4.786120 2.189792 9 N 9.352613 12.863444 15.805998 9.565688 11.113377 10 C 3.861239 2.898497 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369705 2.392979 3.841130 12 C 3.672142 2.970090 6.386068 2.407791 1.449849 13 C 5.017574 2.372173 4.139056 2.420126 2.919245 14 C 3.916339 4.081287 6.380559 2.822979 5.029282 15 C 1.749923 4.146201 7.840102 3.023654 4.307092 16 C 5.229519 1.352089 3.591953 3.738444 3.484898 17 C 6.259363 3.616193 3.612967 2.746995 3.659824 18 C 2.537978 6.260719 9.980201 4.400953 5.660565 19 C 6.536792 2.333944 2.345295 4.868712 4.524349 20 C 7.405314 4.111162 2.355570 4.136344 4.661058 21 C 5.958808 3.844348 6.111231 4.205504 1.342007 22 C 1.711966 6.009103 10.154422 5.140253 5.872874 23 C 7.497865 3.590255 1.341071 4.994405 5.001147 24 C 3.979085 7.641932 11.141425 5.201253 6.619917 25 C 7.072257 5.396386 6.623942 4.017219 2.090271 26 C 4.702263 8.717120 12.437615 6.550931 7.703148 27 C 4.977245 8.088708 11.096353 4.950301 6.757425 28 C 6.077374 9.996806 13.545229 7.479421 8.732907 29 C 6.294722 9.451880 12.319139 6.119331 7.907653 30 C 6.767010 10.332579 13.496797 7.298326 8.829180 31 C 8.191563 11.724155 14.757887 8.525113 10.069690 32 H 2.767123 2.330295 6.076758 3.305077 4.107625 33 H 3.270300 3.895953 7.443229 2.597012 2.072897 34 H 3.416108 2.314081 6.347148 3.356093 2.059650 35 H 4.385213 4.943765 6.933983 2.538185 5.198792 36 H 4.784481 3.887824 5.443686 3.110894 5.176055 37 H 3.821708 4.585059 7.064813 3.852004 5.940641 38 H 5.207887 4.606869 6.389996 0.977358 2.436842 39 H 6.469673 4.494333 4.497723 2.325241 3.851214 40 H 6.938361 2.570340 2.609920 5.841463 5.229213 41 H 8.361000 5.195092 2.599160 4.755766 5.453671 42 H 5.866406 3.475900 6.139645 4.881689 2.131596 43 H 2.446068 6.819537 11.113695 6.185822 6.699405 44 H 8.005388 6.397228 7.120137 4.610691 3.131567 45 H 4.432920 8.676886 12.666693 7.031699 7.907799 46 H 4.909955 7.485497 10.183921 4.052516 6.152423 47 H 6.775321 10.844859 14.532407 8.508138 9.612554 48 H 7.118625 9.940204 12.447174 6.290944 8.248263 6 7 8 9 10 6 N 0.000000 7 N 5.089738 0.000000 8 N 6.962275 2.254271 0.000000 9 N 7.613654 10.719997 12.706955 0.000000 10 C 3.236103 2.974499 4.501572 10.399902 0.000000 11 C 2.497268 4.452079 5.944640 10.054081 1.562109 12 C 3.588665 2.428991 3.609082 10.455250 1.547260 13 C 4.676345 3.424756 4.416838 11.842264 1.535094 14 C 3.025964 5.383629 7.030085 10.099373 2.553950 15 C 1.299056 4.887190 6.495507 8.873631 2.558866 16 C 5.525415 4.317842 4.703359 12.940496 2.577667 17 C 5.504849 3.703325 4.731749 12.237661 2.548779 18 C 1.377625 5.989761 7.754674 6.865810 4.444784 19 C 6.855852 5.240329 5.256033 14.237137 3.867889 20 C 6.839910 4.732898 5.278798 13.590697 3.844865 21 C 6.058773 2.198944 1.324499 12.298705 3.606750 22 C 2.315191 6.470886 7.940555 7.774517 4.816374 23 C 7.399908 5.388170 5.502563 14.509869 4.332982 24 C 2.454882 6.711256 8.606188 5.395748 5.557883 25 C 6.398697 1.323689 1.353552 11.755206 4.127487 26 C 3.746159 7.843378 9.620038 4.833160 6.829810 27 C 2.830903 6.581616 8.659675 4.833696 5.643344 28 C 4.880747 8.714195 10.557424 3.511202 7.934422 29 C 4.216562 7.592994 9.686516 3.511404 6.934787 30 C 5.074060 8.606623 10.592689 2.591969 7.985323 31 C 6.468609 9.742852 11.734286 1.163411 9.304307 32 H 3.329296 4.966597 6.102450 10.940509 2.143367 33 H 2.969568 2.734581 4.159820 9.482982 2.160987 34 H 4.073783 3.303558 3.919816 11.139275 2.194416 35 H 2.799444 5.293510 7.178721 9.319650 2.834082 36 H 4.064428 5.510551 6.986978 11.066645 2.768377 37 H 3.256830 6.387287 7.988643 10.134061 3.502403 38 H 3.793469 1.917582 4.052116 9.746419 1.934177 39 H 5.279786 3.545464 4.959685 11.539021 2.710646 40 H 7.586647 6.078351 5.814879 15.074813 4.730524 41 H 7.581827 5.306069 5.861915 14.000959 4.714302 42 H 6.412339 3.228129 2.153226 12.904629 4.016953 43 H 3.359316 7.332659 8.684136 7.746327 5.836292 44 H 7.099938 2.103223 2.150471 11.915282 4.961060 45 H 4.111232 8.212644 9.824544 5.633537 7.107053 46 H 2.449644 5.895497 8.055352 5.652301 4.884005 47 H 5.847287 9.635888 11.396610 3.494430 8.904206 48 H 4.844799 7.772350 9.929628 3.495001 7.274261 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906224 3.070555 0.000000 15 C 1.505916 2.910921 3.876381 2.488147 0.000000 16 C 3.157683 3.105508 1.395984 3.814842 4.491104 17 C 3.574818 3.638273 1.397084 3.634972 4.922864 18 C 3.676253 4.457483 5.915102 4.280833 2.221027 19 C 4.438875 4.407601 2.451923 4.834529 5.829650 20 C 4.749214 4.804649 2.442783 4.687747 6.175916 21 C 4.910042 2.533988 3.634469 6.129087 5.439307 22 C 3.914220 4.586009 6.197349 4.757938 2.438770 23 C 5.074129 5.089102 2.797995 5.178467 6.532461 24 C 4.942931 5.584247 7.054898 5.333709 3.585188 25 C 5.644457 3.479007 4.239417 6.575181 6.147389 26 C 6.174395 6.688639 8.337760 6.626528 4.732203 27 C 5.224115 5.879728 7.088013 5.358420 4.123975 28 C 7.366480 7.826627 9.445928 7.698510 5.979958 29 C 6.587026 7.144950 8.358262 6.633238 5.509671 30 C 7.549173 8.031728 9.460628 7.706571 6.310350 31 C 8.923593 9.356282 10.761236 9.011732 7.720724 32 H 1.094140 2.814856 2.634799 2.149553 2.107356 33 H 2.795893 1.092971 3.466942 4.150199 2.577930 34 H 2.768170 1.089816 2.828857 4.236817 3.133908 35 H 2.167550 4.191153 3.542750 1.090972 2.748346 36 H 2.172171 4.239805 2.696166 1.092973 3.443070 37 H 2.164153 4.703089 4.011677 1.093112 2.718951 38 H 3.222966 2.410524 2.732880 3.787449 3.751570 39 H 3.767039 3.870680 2.131130 3.654322 4.951823 40 H 5.147835 5.092879 3.427757 5.607738 6.468711 41 H 5.633868 5.711214 3.427796 5.397232 7.034109 42 H 5.103306 2.873508 3.943818 6.408266 5.626383 43 H 4.947949 5.465535 7.199444 5.796876 3.498536 44 H 6.490811 4.462058 5.036971 7.289591 6.982588 45 H 6.362581 6.833730 8.594237 6.948779 4.863917 46 H 4.571320 5.317764 6.258409 4.576956 3.717018 47 H 8.305934 8.710410 10.422284 8.681967 6.876316 48 H 7.049433 7.600157 8.617938 6.949450 6.139877 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648147 6.826298 0.000000 19 C 1.385343 2.783685 8.007244 0.000000 20 C 2.759401 1.391805 8.161025 2.425657 0.000000 21 C 3.782374 4.309050 6.828252 4.544226 4.997721 22 C 6.662790 7.301175 1.373794 8.015700 8.567358 23 C 2.368734 2.386257 8.655553 1.387120 1.386284 24 C 7.925611 7.810044 1.470282 9.276368 9.178200 25 C 4.912539 4.341980 7.251116 5.585464 5.076446 26 C 9.127000 9.158047 2.511219 10.493986 10.524775 27 C 8.142632 7.608389 2.482821 9.441212 8.976437 28 C 10.326763 10.156550 3.780605 11.685637 11.535625 29 C 9.464157 8.777830 3.762843 10.745946 10.135704 30 C 10.483957 9.991980 4.273869 11.806122 11.364937 31 C 11.830721 11.211204 5.702408 13.138355 12.574306 32 H 2.737851 3.859104 4.307597 3.969867 4.826638 33 H 4.140044 4.492534 3.632622 5.471896 5.749119 34 H 2.893289 4.121991 4.799221 4.169378 5.116496 35 H 4.550615 3.846185 4.098477 5.568728 4.994168 36 H 3.347458 3.009944 5.347789 4.129461 3.849083 37 H 4.527768 4.636981 4.296864 5.489778 5.580049 38 H 4.022890 2.899624 4.939120 5.077611 4.220350 39 H 3.352806 1.084095 6.620287 3.867722 2.148174 40 H 2.152979 3.867071 8.657549 1.083442 3.411898 41 H 3.843479 2.165798 8.929877 3.401673 1.084156 42 H 3.715686 4.803230 7.103184 4.406096 5.371591 43 H 7.581586 8.340992 2.220599 8.923552 9.593709 44 H 5.798806 4.892131 7.953603 6.368402 5.533193 45 H 9.239632 9.540175 2.745860 10.611032 10.882790 46 H 7.393629 6.663090 2.671014 8.644853 8.016422 47 H 11.250682 11.179930 4.655730 12.619315 12.558679 48 H 9.812776 8.870113 4.630147 11.038634 10.193101 21 22 23 24 25 21 C 0.000000 22 C 6.876664 0.000000 23 C 5.078193 8.854900 0.000000 24 C 7.824548 2.538565 9.812291 0.000000 25 C 2.091044 7.662754 5.632875 7.947921 0.000000 26 C 8.829379 3.025451 11.106024 1.403794 9.023741 27 C 8.036749 3.778160 9.784860 1.403226 7.812081 28 C 9.876171 4.409445 12.213775 2.425970 9.857484 29 C 9.171536 4.960037 11.020371 2.426864 8.756579 30 C 10.036599 5.219097 12.180692 2.803779 9.740179 31 C 11.265787 6.624003 13.452518 4.232337 10.820412 32 H 4.950263 4.211220 4.844606 5.688425 6.038155 33 H 3.198081 3.824772 6.131998 4.665044 3.871317 34 H 2.646751 4.615216 5.107985 6.066453 4.137749 35 H 6.410846 4.871558 5.727257 4.901605 6.527966 36 H 6.153637 5.781589 4.315882 6.398573 6.582420 37 H 7.009741 4.634212 5.932772 5.355358 7.593266 38 H 3.677087 5.671050 5.124261 5.635873 3.138826 39 H 4.687621 7.285946 3.372894 7.435116 4.276394 40 H 5.058656 8.515406 2.162745 9.990313 6.336685 41 H 5.779250 9.440003 2.145544 9.850805 5.539174 42 H 1.081145 6.945192 5.176073 8.214169 3.150664 43 H 7.614924 1.080595 9.826307 2.948790 8.471279 44 H 3.136798 8.480347 6.223316 8.509434 1.081494 45 H 8.945879 2.727644 11.342284 2.165853 9.366196 46 H 7.472623 4.044674 8.889713 2.147374 7.147832 47 H 10.705017 5.068023 13.198557 3.408811 10.745021 48 H 9.527859 5.902218 11.180847 3.410001 8.893515 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790227 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141347 8.078519 7.520932 8.394569 33 H 5.708463 5.023652 6.822066 6.258236 7.064795 34 H 7.066130 6.560658 8.293979 7.866520 8.653592 35 H 6.255850 4.669024 7.193444 5.858970 7.028344 36 H 7.707173 6.350322 8.764365 7.592868 8.719467 37 H 6.542110 5.514652 7.633473 6.769620 7.737483 38 H 6.934659 5.331753 7.797821 6.407137 7.572388 39 H 8.812588 7.055101 9.703366 8.132221 9.405382 40 H 11.149428 10.262797 12.389799 11.594974 12.599688 41 H 11.223679 9.517491 12.161549 10.599204 11.882315 42 H 9.151795 8.583852 10.278337 9.774327 10.567512 43 H 2.916969 4.325221 4.254000 5.325393 5.300532 44 H 9.582623 8.225960 10.304272 9.050079 10.063652 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159932 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384738 3.251651 0.000000 34 H 10.016909 2.606223 1.778850 0.000000 35 H 8.269248 3.059450 4.266815 4.749616 0.000000 36 H 9.998151 2.496747 4.716830 4.526859 1.776020 37 H 9.045022 2.473780 4.854937 4.877593 1.774120 38 H 8.742456 4.034330 2.601249 3.460970 3.493044 39 H 10.555972 4.319696 4.530223 4.581097 3.546430 40 H 13.958596 4.494194 6.149632 4.650786 6.437668 41 H 13.028838 5.806654 6.602043 6.115928 5.556300 42 H 11.842496 4.914959 3.580113 2.546626 6.846562 43 H 6.634820 5.143027 4.667080 5.398041 5.927121 44 H 11.047397 6.969088 4.766396 5.189974 7.122483 45 H 4.580813 6.844861 5.865924 7.050718 6.737449 46 H 4.596482 5.573980 4.588042 6.089669 3.781817 47 H 2.676233 8.956399 7.684973 9.113131 8.222532 48 H 2.676185 8.049027 6.780236 8.413705 6.059111 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990466 4.822309 0.000000 39 H 3.172058 4.712606 2.411791 0.000000 40 H 4.930493 6.132249 6.056360 4.951074 0.000000 41 H 4.521867 6.288924 4.768183 2.498500 4.300607 42 H 6.420145 7.187047 4.508408 5.357729 4.702292 43 H 6.815456 5.592491 6.667504 8.347241 9.355079 44 H 7.266482 8.339000 3.662840 4.660636 7.154883 45 H 8.032667 6.783795 7.431940 9.306727 11.177777 46 H 5.499992 4.867008 4.470263 6.054607 9.518140 47 H 9.758739 8.563444 8.810122 10.753474 13.285551 48 H 7.825682 7.159876 6.524632 8.119401 11.945067 41 42 43 44 45 41 H 0.000000 42 H 6.242885 0.000000 43 H 10.485530 7.610386 0.000000 44 H 5.806695 4.167878 9.291143 0.000000 45 H 11.654262 9.146186 2.249355 10.006763 0.000000 46 H 8.509505 8.080075 4.798974 7.538567 4.298494 47 H 13.207007 11.060154 4.700287 11.197294 2.451451 48 H 10.551796 10.217151 6.348166 9.072436 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478873 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741414 0.0622869 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2534284171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1906. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3208 2889. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000424 -0.000003204 -0.000001992 2 9 0.000000339 -0.000002313 -0.000000675 3 9 -0.000000136 0.000001455 -0.000000232 4 8 -0.000000248 0.000001591 0.000000652 5 7 -0.000000152 -0.000000707 0.000002930 6 7 0.000000005 -0.000000165 -0.000001261 7 7 -0.000000066 0.000000414 0.000003714 8 7 -0.000000022 -0.000001257 0.000005519 9 7 -0.000000311 0.000002358 0.000000017 10 6 -0.000000020 0.000000068 0.000000074 11 6 0.000000214 -0.000000449 -0.000001773 12 6 0.000000138 -0.000001425 0.000001316 13 6 0.000000014 0.000000391 0.000000103 14 6 -0.000000038 0.000001126 -0.000002818 15 6 0.000000133 -0.000001002 -0.000001734 16 6 0.000000193 -0.000000755 -0.000000607 17 6 -0.000000270 0.000002031 0.000000322 18 6 0.000000359 -0.000001262 -0.000001521 19 6 -0.000000086 -0.000000468 -0.000000644 20 6 -0.000000219 0.000002368 0.000000252 21 6 -0.000000033 -0.000001914 0.000003858 22 6 0.000000334 -0.000002747 -0.000001797 23 6 -0.000000172 0.000001033 0.000000003 24 6 0.000000046 -0.000000423 -0.000001278 25 6 -0.000000097 0.000000070 0.000004936 26 6 0.000000280 -0.000001318 -0.000001288 27 6 -0.000000080 0.000001157 -0.000000633 28 6 0.000000144 -0.000000579 -0.000001178 29 6 -0.000000158 0.000001940 -0.000000342 30 6 -0.000000097 0.000001022 -0.000000451 31 6 -0.000000238 0.000001830 -0.000000261 32 1 0.000000204 -0.000001338 -0.000002100 33 1 0.000000120 -0.000001508 0.000001407 34 1 0.000000258 -0.000002495 0.000000884 35 1 -0.000000181 0.000002061 -0.000002413 36 1 -0.000000104 0.000001566 -0.000002932 37 1 0.000000073 0.000000688 -0.000004111 38 1 -0.000000223 0.000001541 0.000001769 39 1 -0.000000389 0.000002960 0.000000643 40 1 0.000000232 -0.000001438 -0.000000839 41 1 -0.000000440 0.000003579 0.000000533 42 1 0.000000235 -0.000003021 0.000003411 43 1 0.000000448 -0.000003805 -0.000002087 44 1 -0.000000373 0.000001237 0.000006052 45 1 0.000000359 -0.000002664 -0.000001589 46 1 -0.000000225 0.000001879 -0.000000673 47 1 0.000000190 -0.000001336 -0.000001079 48 1 -0.000000365 0.000003224 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006052 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000058 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= -3.14D-11 DEPred=-1.91D-11 R= 1.64D+00 Trust test= 1.64D+00 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-6.85265850D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22910 0.77090 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R5 2.65697 0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 0.00000 -0.00000 0.00000 -0.00000 2.55387 R8 2.73982 0.00000 -0.00000 0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 -0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04852 0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 -0.00000 -0.00000 0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 -0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 0.00000 -0.00000 -0.00000 -0.00000 1.89190 A23 1.87694 -0.00000 -0.00000 0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 0.00000 1.90526 A27 2.14809 0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89932 -0.00000 -0.00000 0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 0.00000 -0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 -0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12541 0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09829 0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 0.00000 -0.00000 0.00000 0.00000 2.09139 A76 2.09843 0.00000 0.00000 -0.00000 0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 -0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14046 0.00000 0.00001 0.00000 0.00001 3.14047 D5 -2.80481 0.00000 -0.00000 0.00000 -0.00000 -2.80481 D6 -0.72555 -0.00000 -0.00000 0.00000 -0.00000 -0.72555 D7 1.39688 0.00000 -0.00000 0.00000 -0.00000 1.39688 D8 3.11396 -0.00000 -0.00000 0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00001 0.00001 -0.00000 2.12778 D14 -2.06822 -0.00000 -0.00001 0.00001 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00001 0.00001 -0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 -0.00000 0.00000 0.03299 D20 -0.00835 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 0.00000 -0.00000 0.00547 D23 -3.13710 -0.00000 -0.00001 0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 -0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00001 0.00001 -0.00000 -0.92453 D31 1.24660 -0.00000 -0.00001 0.00001 -0.00000 1.24660 D32 -2.98884 -0.00000 -0.00001 0.00001 -0.00000 -2.98885 D33 -2.99463 -0.00000 -0.00001 0.00001 -0.00000 -2.99463 D34 -0.82350 -0.00000 -0.00001 0.00001 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00001 0.00001 -0.00000 1.22424 D36 1.17168 -0.00000 -0.00001 0.00001 -0.00000 1.17167 D37 -2.94038 0.00000 -0.00001 0.00001 -0.00000 -2.94038 D38 -0.89264 -0.00000 -0.00001 0.00001 -0.00000 -0.89264 D39 1.15747 0.00000 0.00000 -0.00000 0.00000 1.15747 D40 -0.92716 -0.00000 0.00000 -0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 -0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 0.00000 -3.07503 D43 1.12352 0.00000 0.00000 -0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 -0.00000 0.00000 1.13004 D48 -3.09943 0.00000 -0.00000 0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 -0.00000 0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 0.00000 -0.00000 -2.01309 D52 -0.98932 0.00000 -0.00000 0.00000 -0.00000 -0.98932 D53 2.15723 0.00000 -0.00000 0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 0.00000 -0.00000 -3.06324 D57 -1.07252 -0.00000 -0.00000 0.00000 -0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 -0.00000 0.00000 -0.00000 -1.02573 D63 1.92721 -0.00000 -0.00003 0.00001 -0.00002 1.92719 D64 -1.24572 -0.00000 -0.00003 0.00002 -0.00002 -1.24574 D65 -2.17263 -0.00000 -0.00003 0.00001 -0.00002 -2.17265 D66 0.93762 -0.00000 -0.00003 0.00002 -0.00002 0.93760 D67 -0.11049 -0.00000 -0.00003 0.00001 -0.00002 -0.11051 D68 2.99977 -0.00000 -0.00003 0.00001 -0.00002 2.99975 D69 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 0.00000 0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 0.00000 0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D77 -3.13847 -0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 -0.00000 0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13868 0.00000 -0.00001 -0.00000 -0.00001 3.13867 D87 -3.14055 0.00000 0.00001 -0.00000 0.00001 -3.14054 D88 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12044 -0.00000 -0.00005 -0.00001 -0.00006 -3.12050 D90 0.02147 -0.00000 -0.00005 -0.00001 -0.00006 0.02141 D91 0.02004 -0.00000 -0.00005 -0.00001 -0.00006 0.01998 D92 -3.12123 -0.00000 -0.00006 -0.00001 -0.00006 -3.12130 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00215 -0.00000 -0.00000 0.00000 -0.00000 -0.00215 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00001 0.00000 -0.00000 -3.14101 D102 0.00200 -0.00000 -0.00001 -0.00000 -0.00001 0.00199 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13991 0.00000 -0.00001 -0.00000 -0.00001 -3.13992 D105 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00063 0.00000 0.00000 -0.00000 0.00000 0.00064 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00001 3.13988 D112 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-4.049576D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713808 2.562426 2 9 0 -3.569247 -1.143950 1.731357 3 9 0 -7.010178 -1.112382 -1.438984 4 8 0 -0.873666 0.291251 -1.258025 5 7 0 -2.131451 2.040655 0.731678 6 7 0 1.550467 -1.017453 0.229474 7 7 0 -1.824178 2.743496 -0.380982 8 7 0 -3.485710 3.761333 0.752623 9 7 0 8.661918 0.927596 -1.670999 10 6 0 -1.561455 -0.209448 -0.138604 11 6 0 -0.886589 -1.561882 0.255938 12 6 0 -1.438691 0.801548 1.026226 13 6 0 -3.038261 -0.457418 -0.476341 14 6 0 -0.805198 -2.513057 -0.941176 15 6 0 0.478580 -1.382908 0.865908 16 6 0 -3.968997 -0.908056 0.461437 17 6 0 -3.519368 -0.241677 -1.770110 18 6 0 2.652341 -0.968166 1.054880 19 6 0 -5.304114 -1.135597 0.170120 20 6 0 -4.850935 -0.455916 -2.113840 21 6 0 -3.122939 2.659240 1.391440 22 6 0 2.404348 -1.315432 2.360719 23 6 0 -5.722303 -0.899856 -1.131282 24 6 0 3.949159 -0.565487 0.491107 25 6 0 -2.666618 3.762961 -0.324963 26 6 0 5.113456 -0.519713 1.274023 27 6 0 4.034973 -0.215386 -0.865029 28 6 0 6.325589 -0.136994 0.724153 29 6 0 5.242154 0.168949 -1.426818 30 6 0 6.397462 0.210556 -0.633504 31 6 0 7.645504 0.605742 -1.205341 32 1 0 -1.526748 -2.011923 1.020661 33 1 0 -0.380785 1.026745 1.183407 34 1 0 -1.859953 0.400834 1.947999 35 1 0 -0.152253 -2.099680 -1.711242 36 1 0 -1.796765 -2.677405 -1.370566 37 1 0 -0.403628 -3.479070 -0.624230 38 1 0 -1.072798 1.246442 -1.314461 39 1 0 -2.815692 0.097122 -2.521986 40 1 0 -5.988986 -1.483997 0.933936 41 1 0 -5.210756 -0.284938 -3.122150 42 1 0 -3.536269 2.282171 2.316562 43 1 0 3.087457 -1.360541 3.196790 44 1 0 -2.681008 4.529529 -1.087718 45 1 0 5.079878 -0.785994 2.325166 46 1 0 3.137059 -0.249101 -1.471444 47 1 0 7.218671 -0.105778 1.339020 48 1 0 5.296476 0.437659 -2.476475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610611 4.273448 6.297596 0.000000 5 N 5.075416 3.634325 6.201242 2.932806 0.000000 6 N 2.562361 5.336959 8.722237 3.130780 4.812562 7 N 5.930097 4.755994 6.548417 2.772397 1.351449 8 N 7.155956 5.002668 6.401415 4.786120 2.189792 9 N 9.352613 12.863465 15.806010 9.565712 11.113441 10 C 3.861228 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369706 2.392979 3.841130 12 C 3.672122 2.970091 6.386068 2.407791 1.449849 13 C 5.017568 2.372173 4.139056 2.420126 2.919244 14 C 3.916348 4.081281 6.380555 2.822982 5.029282 15 C 1.749924 4.146204 7.840102 3.023651 4.307094 16 C 5.229515 1.352089 3.591953 3.738444 3.484896 17 C 6.259358 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260725 9.980202 4.400953 5.660576 19 C 6.536791 2.333944 2.345295 4.868713 4.524347 20 C 7.405311 4.111162 2.355570 4.136345 4.661055 21 C 5.958787 3.844345 6.111225 4.205504 1.342007 22 C 1.711966 6.009105 10.154422 5.140245 5.872867 23 C 7.497864 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641942 11.141428 5.201260 6.619944 25 C 7.072236 5.396384 6.623936 4.017219 2.090271 26 C 4.702262 8.717119 12.437611 6.550920 7.703135 27 C 4.977246 8.088734 11.096368 4.950340 6.757512 28 C 6.077374 9.996809 13.545229 7.479418 8.732910 29 C 6.294723 9.451908 12.319156 6.119371 7.907745 30 C 6.767010 10.332596 13.496806 7.298345 8.829232 31 C 8.191563 11.724174 14.757898 8.525135 10.069749 32 H 2.767124 2.330293 6.076762 3.305078 4.107623 33 H 3.270277 3.895954 7.443229 2.597011 2.072897 34 H 3.416089 2.314082 6.347149 3.356093 2.059650 35 H 4.385221 4.943760 6.933976 2.538187 5.198794 36 H 4.784488 3.887815 5.443680 3.110900 5.176054 37 H 3.821724 4.585054 7.064810 3.852006 5.940641 38 H 5.207871 4.606869 6.389996 0.977358 2.436843 39 H 6.469667 4.494334 4.497723 2.325242 3.851212 40 H 6.938361 2.570340 2.609920 5.841463 5.229212 41 H 8.360997 5.195092 2.599159 4.755766 5.453668 42 H 5.866385 3.475896 6.139639 4.881689 2.131596 43 H 2.446067 6.819539 11.113695 6.185813 6.699396 44 H 8.005366 6.397227 7.120130 4.610693 3.131567 45 H 4.432918 8.676872 12.666681 7.031671 7.907743 46 H 4.909958 7.485535 10.183945 4.052584 6.152554 47 H 6.775319 10.844856 14.532402 8.508125 9.612534 48 H 7.118627 9.940240 12.447198 6.291002 8.248390 6 7 8 9 10 6 N 0.000000 7 N 5.089757 0.000000 8 N 6.962295 2.254271 0.000000 9 N 7.613656 10.720067 12.707040 0.000000 10 C 3.236111 2.974499 4.501571 10.399925 0.000000 11 C 2.497268 4.452080 5.944639 10.054083 1.562109 12 C 3.588683 2.428991 3.609082 10.455296 1.547260 13 C 4.676350 3.424755 4.416834 11.842283 1.535094 14 C 3.025957 5.383632 7.030083 10.099358 2.553950 15 C 1.299056 4.887191 6.495509 8.873632 2.558866 16 C 5.525420 4.317841 4.703354 12.940515 2.577667 17 C 5.504852 3.703323 4.731743 12.237677 2.548779 18 C 1.377625 5.989771 7.754688 6.865810 4.444787 19 C 6.855856 5.240328 5.256028 14.237153 3.867889 20 C 6.839912 4.732895 5.278791 13.590710 3.844865 21 C 6.058792 2.198944 1.324499 12.298779 3.606749 22 C 2.315191 6.470877 7.940548 7.774517 4.816369 23 C 7.399910 5.388167 5.502556 14.509883 4.332982 24 C 2.454883 6.711284 8.606221 5.395748 5.557892 25 C 6.398716 1.323689 1.353553 11.755290 4.127487 26 C 3.746160 7.843362 9.620024 4.833160 6.829803 27 C 2.830905 6.581712 8.659778 4.833696 5.643379 28 C 4.880748 8.714198 10.557430 3.511202 7.934422 29 C 4.216563 7.593096 9.686629 3.511404 6.934823 30 C 5.074061 8.606678 10.592754 2.591969 7.985342 31 C 6.468611 9.742916 11.734363 1.163411 9.304329 32 H 3.329295 4.966596 6.102447 10.940509 2.143367 33 H 2.969590 2.734580 4.159820 9.483034 2.160987 34 H 4.073799 3.303558 3.919816 11.139318 2.194416 35 H 2.799438 5.293513 7.178721 9.319637 2.834082 36 H 4.064423 5.510553 6.986974 11.066632 2.768378 37 H 3.256817 6.387289 7.988641 10.134030 3.502403 38 H 3.793479 1.917583 4.052117 9.746460 1.934177 39 H 5.279788 3.545461 4.959680 11.539038 2.710647 40 H 7.586651 6.078349 5.814873 15.074828 4.730523 41 H 7.581828 5.306066 5.861907 14.000970 4.714302 42 H 6.412358 3.228129 2.153226 12.904700 4.016951 43 H 3.359316 7.332647 8.684127 7.746325 5.836287 44 H 7.099957 2.103223 2.150471 11.915373 4.961059 45 H 4.111233 8.212583 9.824478 5.633536 7.107029 46 H 2.449646 5.895644 8.055502 5.652301 4.884062 47 H 5.847288 9.635865 11.396586 3.494430 8.904197 48 H 4.844801 7.772495 9.929787 3.495001 7.274311 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070553 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814837 4.491105 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457494 5.915104 4.280830 2.221027 19 C 4.438874 4.407601 2.451923 4.834523 5.829651 20 C 4.749215 4.804648 2.442783 4.687745 6.175916 21 C 4.910040 2.533988 3.634465 6.129085 5.439309 22 C 3.914220 4.586003 6.197346 4.757942 2.438770 23 C 5.074129 5.089101 2.797995 5.178463 6.532462 24 C 4.942932 5.584269 7.054905 5.333703 3.585188 25 C 5.644457 3.479007 4.239414 6.575181 6.147391 26 C 6.174396 6.688629 8.337755 6.626538 4.732203 27 C 5.224117 5.879796 7.088039 5.358391 4.123977 28 C 7.366481 7.826631 9.445928 7.698514 5.979959 29 C 6.587028 7.145019 8.358291 6.633210 5.509673 30 C 7.549175 8.031766 9.460643 7.706559 6.310351 31 C 8.923595 9.356325 10.761254 9.011718 7.720725 32 H 1.094140 2.814854 2.634801 2.149553 2.107356 33 H 2.795894 1.092971 3.466942 4.150202 2.577933 34 H 2.768170 1.089816 2.828858 4.236816 3.133911 35 H 2.167550 4.191155 3.542746 1.090972 2.748347 36 H 2.172171 4.239804 2.696163 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718951 38 H 3.222966 2.410524 2.732880 3.787451 3.751568 39 H 3.767040 3.870679 2.131130 3.654324 4.951822 40 H 5.147834 5.092879 3.427757 5.607732 6.468713 41 H 5.633869 5.711213 3.427796 5.397231 7.034109 42 H 5.103304 2.873507 3.943814 6.408262 5.626385 43 H 4.947948 5.465527 7.199441 5.796880 3.498536 44 H 6.490811 4.462057 5.036968 7.289592 6.982590 45 H 6.362581 6.833687 8.594218 6.948803 4.863917 46 H 4.571322 5.317867 6.258451 4.576907 3.717021 47 H 8.305935 8.710396 10.422277 8.681980 6.876316 48 H 7.049435 7.600250 8.617978 6.949409 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648151 6.826298 0.000000 19 C 1.385343 2.783685 8.007247 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782370 4.309045 6.828265 4.544221 4.997715 22 C 6.662790 7.301172 1.373794 8.015701 8.567356 23 C 2.368734 2.386257 8.655555 1.387120 1.386284 24 C 7.925619 7.810048 1.470282 9.276375 9.178203 25 C 4.912536 4.341976 7.251128 5.585460 5.076440 26 C 9.126997 9.158040 2.511219 10.493983 10.524770 27 C 8.142656 7.608411 2.482822 9.441232 8.976455 28 C 10.326764 10.156548 3.780605 11.685638 11.535623 29 C 9.464183 8.777854 3.762843 10.745968 10.135724 30 C 10.483972 9.991992 4.273869 11.806135 11.364947 31 C 11.830738 11.211219 5.702408 13.138369 12.574318 32 H 2.737853 3.859107 4.307597 3.969869 4.826642 33 H 4.140044 4.492533 3.632635 5.471896 5.749118 34 H 2.893290 4.121991 4.799232 4.169379 5.116496 35 H 4.550609 3.846181 4.098476 5.568721 4.994163 36 H 3.347450 3.009945 5.347788 4.129453 3.849081 37 H 4.527764 4.636981 4.296859 5.489774 5.580048 38 H 4.022890 2.899624 4.939122 5.077611 4.220350 39 H 3.352806 1.084095 6.620287 3.867722 2.148174 40 H 2.152978 3.867071 8.657554 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715682 4.803226 7.103198 4.406090 5.371585 43 H 7.581586 8.340988 2.220599 8.923553 9.593706 44 H 5.798803 4.892127 7.953615 6.368398 5.533188 45 H 9.239618 9.540157 2.745860 10.611020 10.882774 46 H 7.393665 6.663128 2.671015 8.644883 8.016451 47 H 11.250677 11.179921 4.655730 12.619311 12.558672 48 H 9.812811 8.870149 4.630147 11.038664 10.193131 21 22 23 24 25 21 C 0.000000 22 C 6.876658 0.000000 23 C 5.078187 8.854899 0.000000 24 C 7.824579 2.538564 9.812295 0.000000 25 C 2.091044 7.662745 5.632870 7.947952 0.000000 26 C 8.829367 3.025449 11.106020 1.403794 9.023725 27 C 8.036842 3.778160 9.784877 1.403226 7.812185 28 C 9.876177 4.409443 12.213775 2.425970 9.857489 29 C 9.171636 4.960037 11.020390 2.426864 8.756694 30 C 10.036657 5.219097 12.180702 2.803779 9.740243 31 C 11.265854 6.624003 13.452530 4.232337 10.820487 32 H 4.950259 4.211220 4.844609 5.688424 6.038153 33 H 3.198082 3.824764 6.131997 4.665072 3.871317 34 H 2.646750 4.615212 5.107985 6.066474 4.137748 35 H 6.410845 4.871563 5.727250 4.901599 6.527968 36 H 6.153633 5.781593 4.315876 6.398568 6.582419 37 H 7.009738 4.634219 5.932769 5.355344 7.593267 38 H 3.677088 5.671040 5.124261 5.635887 3.138827 39 H 4.687617 7.285941 3.372894 7.435119 4.276390 40 H 5.058651 8.515408 2.162745 9.990320 6.336681 41 H 5.779244 9.440000 2.145544 9.850807 5.539168 42 H 1.081145 6.945187 5.176067 8.214199 3.150664 43 H 7.614916 1.080595 9.826307 2.948789 8.471268 44 H 3.136799 8.480338 6.223310 8.509465 1.081494 45 H 8.945819 2.727642 11.342271 2.165853 9.366129 46 H 7.472759 4.044676 8.889740 2.147374 7.147988 47 H 10.704997 5.068021 13.198552 3.408811 10.744995 48 H 9.527997 5.902218 11.180875 3.410001 8.893678 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520931 8.394569 33 H 5.708452 5.023733 6.822071 6.258317 7.064839 34 H 7.066123 6.560718 8.293983 7.866581 8.653628 35 H 6.255861 4.668994 7.193450 5.858942 7.028334 36 H 7.707181 6.350297 8.764369 7.592844 8.719457 37 H 6.542124 5.514599 7.633477 6.769568 7.737458 38 H 6.934644 5.331815 7.797818 6.407202 7.572420 39 H 8.812579 7.055124 9.703362 8.132246 9.405394 40 H 11.149427 10.262816 12.389801 11.594994 12.599701 41 H 11.223672 9.517507 12.161546 10.599222 11.882323 42 H 9.151785 8.583939 10.278344 9.774421 10.567567 43 H 2.916967 4.325222 4.253998 5.325393 5.300531 44 H 9.582606 8.226069 10.304276 9.050201 10.063719 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384788 3.251649 0.000000 34 H 10.016948 2.606220 1.778850 0.000000 35 H 8.269235 3.059450 4.266820 4.749617 0.000000 36 H 9.998139 2.496747 4.716832 4.526856 1.776020 37 H 9.044993 2.473780 4.854940 4.877593 1.774120 38 H 8.742493 4.034330 2.601248 3.460970 3.493047 39 H 10.555987 4.319699 4.530221 4.581097 3.546428 40 H 13.958611 4.494195 6.149632 4.650787 6.437661 41 H 13.028848 5.806658 6.602042 6.115928 5.556295 42 H 11.842561 4.914954 3.580114 2.546625 6.846560 43 H 6.634818 5.143027 4.667070 5.398036 5.927126 44 H 11.047478 6.969087 4.766396 5.189974 7.122485 45 H 4.580812 6.844863 5.865874 7.050679 6.737474 46 H 4.596481 5.573978 4.588163 6.089757 3.781761 47 H 2.676233 8.956400 7.684956 9.113119 8.222546 48 H 2.676185 8.049025 6.780342 8.413787 6.059069 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990471 4.822310 0.000000 39 H 3.172063 4.712609 2.411790 0.000000 40 H 4.930483 6.132244 6.056360 4.951074 0.000000 41 H 4.521867 6.288924 4.768183 2.498500 4.300607 42 H 6.420139 7.187044 4.508409 5.357725 4.702287 43 H 6.815460 5.592498 6.667493 8.347236 9.355082 44 H 7.266483 8.339001 3.662841 4.660632 7.154879 45 H 8.032689 6.783836 7.431898 9.306707 11.177767 46 H 5.499951 4.866923 4.470368 6.054647 9.518167 47 H 9.758750 8.563463 8.810103 10.753463 13.285548 48 H 7.825645 7.159802 6.524726 8.119439 11.945095 41 42 43 44 45 41 H 0.000000 42 H 6.242880 0.000000 43 H 10.485526 7.610380 0.000000 44 H 5.806688 4.167878 9.291131 0.000000 45 H 11.654247 9.146130 2.249350 10.006693 0.000000 46 H 8.509532 8.080200 4.798976 7.538730 4.298494 47 H 13.206998 11.060137 4.700284 11.197266 2.451451 48 H 10.551823 10.217280 6.348167 9.072612 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741422 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2526517922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2593. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3528 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 446. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000458 -0.000003159 -0.000002040 2 9 0.000000309 -0.000002298 -0.000000783 3 9 -0.000000177 0.000001441 -0.000000239 4 8 -0.000000227 0.000001565 0.000000640 5 7 0.000000053 -0.000000903 0.000002817 6 7 0.000000035 -0.000000172 -0.000001319 7 7 -0.000000223 0.000000339 0.000003845 8 7 -0.000000030 -0.000001041 0.000005227 9 7 -0.000000319 0.000002399 0.000000017 10 6 -0.000000033 0.000000083 0.000000050 11 6 0.000000181 -0.000000419 -0.000001704 12 6 0.000000086 -0.000001326 0.000001318 13 6 -0.000000038 0.000000386 0.000000090 14 6 -0.000000045 0.000001106 -0.000002814 15 6 0.000000131 -0.000001058 -0.000001693 16 6 0.000000201 -0.000000764 -0.000000481 17 6 -0.000000253 0.000002008 0.000000334 18 6 0.000000305 -0.000001242 -0.000001435 19 6 0.000000007 -0.000000461 -0.000000564 20 6 -0.000000244 0.000002367 0.000000239 21 6 0.000000087 -0.000001959 0.000003853 22 6 0.000000356 -0.000002788 -0.000001853 23 6 -0.000000136 0.000001075 -0.000000078 24 6 0.000000056 -0.000000445 -0.000001212 25 6 -0.000000189 0.000000180 0.000005088 26 6 0.000000251 -0.000001356 -0.000001276 27 6 -0.000000103 0.000001188 -0.000000665 28 6 0.000000141 -0.000000638 -0.000001046 29 6 -0.000000240 0.000001980 -0.000000429 30 6 -0.000000142 0.000001009 -0.000000453 31 6 -0.000000110 0.000001836 -0.000000306 32 1 0.000000214 -0.000001335 -0.000002130 33 1 0.000000121 -0.000001509 0.000001420 34 1 0.000000260 -0.000002506 0.000000893 35 1 -0.000000158 0.000002071 -0.000002443 36 1 -0.000000100 0.000001570 -0.000002928 37 1 0.000000072 0.000000701 -0.000004106 38 1 -0.000000230 0.000001518 0.000001780 39 1 -0.000000388 0.000002946 0.000000638 40 1 0.000000207 -0.000001434 -0.000000835 41 1 -0.000000438 0.000003575 0.000000533 42 1 0.000000210 -0.000003046 0.000003481 43 1 0.000000476 -0.000003815 -0.000002065 44 1 -0.000000366 0.000001191 0.000006085 45 1 0.000000362 -0.000002680 -0.000001607 46 1 -0.000000223 0.000001918 -0.000000661 47 1 0.000000202 -0.000001354 -0.000001082 48 1 -0.000000368 0.000003257 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000028 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 4.55D-12 DEPred=-4.05D-11 R=-1.12D-01 Trust test=-1.12D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.32123157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70420 0.29580 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 -0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 -0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 -0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85445 A18 1.92018 -0.00000 -0.00000 0.00000 0.00000 1.92018 A19 1.89867 0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 -0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 -0.00000 0.00000 0.00000 1.90527 A27 2.14809 -0.00000 0.00000 -0.00000 0.00000 2.14809 A28 2.10608 0.00000 -0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 -0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 -0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 -0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72555 0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 -0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 -0.00000 0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 0.00000 0.00000 -0.00000 -0.00000 -0.01046 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 -0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00001 -0.00000 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 0.00000 0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00000 -0.00000 -0.82350 D35 1.22424 0.00000 0.00000 -0.00000 -0.00000 1.22424 D36 1.17167 -0.00000 0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00000 -0.00000 -2.94038 D38 -0.89264 0.00000 0.00000 -0.00000 -0.00000 -0.89264 D39 1.15747 -0.00000 -0.00000 0.00000 0.00000 1.15747 D40 -0.92716 -0.00000 -0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 0.00000 0.00000 1.13004 D48 -3.09943 0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98932 D53 2.15723 -0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 0.00000 0.00001 -0.00001 -0.00000 1.92719 D64 -1.24574 -0.00000 0.00001 -0.00001 -0.00001 -1.24574 D65 -2.17265 0.00000 0.00001 -0.00001 -0.00000 -2.17266 D66 0.93760 0.00000 0.00001 -0.00001 -0.00000 0.93760 D67 -0.11051 0.00000 0.00001 -0.00001 -0.00000 -0.11051 D68 2.99975 -0.00000 0.00001 -0.00001 -0.00000 2.99974 D69 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 -0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13868 D87 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12050 0.00000 0.00002 0.00001 0.00002 -3.12048 D90 0.02141 0.00000 0.00002 0.00000 0.00002 0.02143 D91 0.01998 0.00000 0.00002 0.00000 0.00002 0.02000 D92 -3.12130 0.00000 0.00002 0.00000 0.00002 -3.12127 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 0.00000 -3.14101 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00200 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13991 D105 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00063 D107 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.036504D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713788 2.562433 2 9 0 -3.569248 -1.143949 1.731356 3 9 0 -7.010172 -1.112399 -1.438993 4 8 0 -0.873666 0.291261 -1.258020 5 7 0 -2.131462 2.040659 0.731679 6 7 0 1.550470 -1.017445 0.229478 7 7 0 -1.824191 2.743501 -0.380980 8 7 0 -3.485731 3.761329 0.752620 9 7 0 8.661926 0.927572 -1.671008 10 6 0 -1.561455 -0.209441 -0.138602 11 6 0 -0.886587 -1.561873 0.255942 12 6 0 -1.438698 0.801555 1.026229 13 6 0 -3.038260 -0.457417 -0.476342 14 6 0 -0.805194 -2.513050 -0.941170 15 6 0 0.478582 -1.382895 0.865912 16 6 0 -3.968996 -0.908058 0.461434 17 6 0 -3.519365 -0.241678 -1.770111 18 6 0 2.652344 -0.968159 1.054883 19 6 0 -5.304111 -1.135606 0.170115 20 6 0 -4.850930 -0.455924 -2.113844 21 6 0 -3.122956 2.659239 1.391438 22 6 0 2.404350 -1.315417 2.360724 23 6 0 -5.722299 -0.899867 -1.131288 24 6 0 3.949164 -0.565487 0.491108 25 6 0 -2.666637 3.762961 -0.324964 26 6 0 5.113467 -0.519740 1.274016 27 6 0 4.034973 -0.215367 -0.865024 28 6 0 6.325601 -0.137027 0.724144 29 6 0 5.242155 0.168962 -1.426815 30 6 0 6.397468 0.210544 -0.633508 31 6 0 7.645511 0.605724 -1.205348 32 1 0 -1.526745 -2.011914 1.020667 33 1 0 -0.380793 1.026756 1.183411 34 1 0 -1.859960 0.400841 1.948002 35 1 0 -0.152251 -2.099673 -1.711237 36 1 0 -1.796760 -2.677403 -1.370558 37 1 0 -0.403620 -3.479061 -0.624222 38 1 0 -1.072802 1.246451 -1.314458 39 1 0 -2.815689 0.097123 -2.521987 40 1 0 -5.988983 -1.484008 0.933930 41 1 0 -5.210750 -0.284948 -3.122155 42 1 0 -3.536286 2.282168 2.316560 43 1 0 3.087458 -1.360522 3.196795 44 1 0 -2.681029 4.529529 -1.087720 45 1 0 5.079894 -0.786040 2.325154 46 1 0 3.137054 -0.249063 -1.471434 47 1 0 7.218688 -0.105833 1.339004 48 1 0 5.296473 0.437687 -2.476468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610608 4.273448 6.297597 0.000000 5 N 5.075414 3.634324 6.201242 2.932806 0.000000 6 N 2.562361 5.336961 8.722236 3.130782 4.812570 7 N 5.930095 4.755992 6.548417 2.772396 1.351449 8 N 7.155954 5.002665 6.401412 4.786119 2.189792 9 N 9.352614 12.863472 15.806011 9.565718 11.113465 10 C 3.861227 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369704 2.392980 3.841130 12 C 3.672120 2.970090 6.386068 2.407791 1.449849 13 C 5.017568 2.372172 4.139056 2.420126 2.919244 14 C 3.916349 4.081277 6.380550 2.822985 5.029283 15 C 1.749924 4.146205 7.840102 3.023650 4.307096 16 C 5.229516 1.352089 3.591953 3.738444 3.484896 17 C 6.259357 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260729 9.980203 4.400955 5.660588 19 C 6.536792 2.333944 2.345295 4.868713 4.524347 20 C 7.405310 4.111162 2.355570 4.136345 4.661055 21 C 5.958785 3.844342 6.111223 4.205503 1.342007 22 C 1.711966 6.009108 10.154423 5.140244 5.872872 23 C 7.497864 3.590255 1.341071 4.994406 5.001145 24 C 3.979086 7.641947 11.141430 5.201265 6.619961 25 C 7.072233 5.396381 6.623933 4.017219 2.090271 26 C 4.702263 8.717129 12.437616 6.550930 7.703167 27 C 4.977246 8.088735 11.096366 4.950339 6.757517 28 C 6.077375 9.996819 13.545234 7.479428 8.732943 29 C 6.294723 9.451910 12.319154 6.119371 7.907754 30 C 6.767011 10.332602 13.496807 7.298351 8.829254 31 C 8.191564 11.724180 14.757899 8.525141 10.069773 32 H 2.767124 2.330291 6.076761 3.305078 4.107620 33 H 3.270275 3.895953 7.443229 2.597010 2.072897 34 H 3.416087 2.314082 6.347150 3.356093 2.059650 35 H 4.385223 4.943756 6.933968 2.538190 5.198795 36 H 4.784488 3.887809 5.443674 3.110905 5.176054 37 H 3.821726 4.585052 7.064806 3.852009 5.940642 38 H 5.207869 4.606869 6.389996 0.977358 2.436844 39 H 6.469666 4.494334 4.497723 2.325243 3.851213 40 H 6.938362 2.570340 2.609920 5.841463 5.229211 41 H 8.360996 5.195092 2.599159 4.755767 5.453669 42 H 5.866384 3.475892 6.139637 4.881688 2.131596 43 H 2.446067 6.819542 11.113696 6.185812 6.699400 44 H 8.005364 6.397224 7.120127 4.610692 3.131566 45 H 4.432919 8.676886 12.666689 7.031684 7.907784 46 H 4.909958 7.485531 10.183939 4.052576 6.152544 47 H 6.775321 10.844869 14.532409 8.508138 9.612574 48 H 7.118627 9.940239 12.447194 6.290999 8.248391 6 7 8 9 10 6 N 0.000000 7 N 5.089765 0.000000 8 N 6.962304 2.254271 0.000000 9 N 7.613656 10.720094 12.707074 0.000000 10 C 3.236114 2.974499 4.501569 10.399933 0.000000 11 C 2.497268 4.452080 5.944638 10.054082 1.562109 12 C 3.588690 2.428991 3.609082 10.455313 1.547260 13 C 4.676351 3.424754 4.416831 11.842288 1.535094 14 C 3.025955 5.383633 7.030081 10.099352 2.553951 15 C 1.299056 4.887192 6.495511 8.873632 2.558866 16 C 5.525421 4.317840 4.703351 12.940520 2.577666 17 C 5.504852 3.703323 4.731741 12.237680 2.548779 18 C 1.377625 5.989782 7.754701 6.865810 4.444791 19 C 6.855857 5.240327 5.256024 14.237157 3.867889 20 C 6.839912 4.732895 5.278789 13.590712 3.844864 21 C 6.058801 2.198944 1.324499 12.298809 3.606748 22 C 2.315191 6.470882 7.940555 7.774518 4.816371 23 C 7.399910 5.388167 5.502554 14.509885 4.332982 24 C 2.454883 6.711301 8.606241 5.395748 5.557898 25 C 6.398725 1.323689 1.353553 11.755323 4.127485 26 C 3.746160 7.843395 9.620063 4.833160 6.829814 27 C 2.830904 6.581717 8.659785 4.833696 5.643380 28 C 4.880748 8.714232 10.557472 3.511202 7.934433 29 C 4.216563 7.593106 9.686642 3.511404 6.934824 30 C 5.074061 8.606702 10.592783 2.591969 7.985348 31 C 6.468611 9.742942 11.734395 1.163411 9.304336 32 H 3.329294 4.966594 6.102443 10.940508 2.143366 33 H 2.969600 2.734580 4.159821 9.483054 2.160987 34 H 4.073806 3.303558 3.919815 11.139335 2.194416 35 H 2.799437 5.293515 7.178721 9.319632 2.834081 36 H 4.064422 5.510555 6.986972 11.066627 2.768379 37 H 3.256812 6.387290 7.988639 10.134017 3.502403 38 H 3.793484 1.917584 4.052117 9.746474 1.934177 39 H 5.279788 3.545461 4.959678 11.539041 2.710647 40 H 7.586652 6.078348 5.814870 15.074832 4.730523 41 H 7.581827 5.306066 5.861905 14.000971 4.714302 42 H 6.412366 3.228129 2.153226 12.904728 4.016950 43 H 3.359316 7.332651 8.684133 7.746326 5.836288 44 H 7.099966 2.103223 2.150471 11.915408 4.961058 45 H 4.111233 8.212624 9.824528 5.633536 7.107044 46 H 2.449645 5.895632 8.055492 5.652301 4.884056 47 H 5.847288 9.635907 11.396639 3.494429 8.904211 48 H 4.844801 7.772496 9.929789 3.495001 7.274309 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527006 2.530085 0.000000 14 C 1.531157 3.906225 3.070550 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157681 3.105508 1.395984 3.814832 4.491105 17 C 3.574818 3.638273 1.397084 3.634969 4.922862 18 C 3.676253 4.457503 5.915107 4.280828 2.221027 19 C 4.438873 4.407601 2.451923 4.834518 5.829651 20 C 4.749214 4.804648 2.442783 4.687742 6.175915 21 C 4.910039 2.533988 3.634463 6.129083 5.439311 22 C 3.914219 4.586008 6.197347 4.757941 2.438770 23 C 5.074128 5.089101 2.797996 5.178458 6.532461 24 C 4.942932 5.584283 7.054909 5.333699 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174396 6.688653 8.337763 6.626528 4.732203 27 C 5.224116 5.879800 7.088039 5.358391 4.123977 28 C 7.366481 7.826655 9.445936 7.698505 5.979960 29 C 6.587028 7.145026 8.358291 6.633209 5.509672 30 C 7.549175 8.031782 9.460647 7.706553 6.310351 31 C 8.923594 9.356342 10.761259 9.011712 7.720725 32 H 1.094141 2.814851 2.634800 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150204 2.577935 34 H 2.768170 1.089816 2.828858 4.236815 3.133913 35 H 2.167550 4.191156 3.542742 1.090972 2.748348 36 H 2.172171 4.239805 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718950 38 H 3.222967 2.410525 2.732880 3.787454 3.751569 39 H 3.767040 3.870680 2.131130 3.654324 4.951821 40 H 5.147832 5.092879 3.427757 5.607727 6.468713 41 H 5.633868 5.711214 3.427796 5.397228 7.034108 42 H 5.103303 2.873507 3.943812 6.408259 5.626387 43 H 4.947948 5.465530 7.199441 5.796879 3.498535 44 H 6.490811 4.462057 5.036966 7.289592 6.982591 45 H 6.362581 6.833718 8.594230 6.948790 4.863917 46 H 4.571322 5.317859 6.258445 4.576914 3.717020 47 H 8.305935 8.710426 10.422288 8.681968 6.876317 48 H 7.049435 7.600251 8.617975 6.949412 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648154 6.826299 0.000000 19 C 1.385344 2.783685 8.007249 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782367 4.309044 6.828278 4.544218 4.997714 22 C 6.662791 7.301172 1.373794 8.015702 8.567356 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925623 7.810051 1.470282 9.276378 9.178205 25 C 4.912533 4.341973 7.251140 5.585457 5.076438 26 C 9.127005 9.158047 2.511220 10.493990 10.524775 27 C 8.142655 7.608409 2.482821 9.441231 8.976452 28 C 10.326773 10.156555 3.780606 11.685646 11.535628 29 C 9.464183 8.777853 3.762843 10.745967 10.135722 30 C 10.483977 9.991994 4.273870 11.806138 11.364948 31 C 11.830743 11.211222 5.702409 13.138373 12.574319 32 H 2.737851 3.859107 4.307596 3.969868 4.826642 33 H 4.140044 4.492533 3.632647 5.471896 5.749118 34 H 2.893291 4.121992 4.799241 4.169380 5.116497 35 H 4.550604 3.846176 4.098475 5.568714 4.994156 36 H 3.347444 3.009944 5.347786 4.129446 3.849078 37 H 4.527761 4.636980 4.296853 5.489770 5.580046 38 H 4.022890 2.899624 4.939129 5.077611 4.220350 39 H 3.352806 1.084095 6.620288 3.867722 2.148173 40 H 2.152978 3.867071 8.657556 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401672 1.084156 42 H 3.715679 4.803224 7.103210 4.406088 5.371584 43 H 7.581588 8.340988 2.220599 8.923554 9.593706 44 H 5.798800 4.892124 7.953627 6.368395 5.533185 45 H 9.239629 9.540166 2.745860 10.611030 10.882782 46 H 7.393660 6.663121 2.671015 8.644878 8.016444 47 H 11.250688 11.179930 4.655730 12.619320 12.558679 48 H 9.812809 8.870145 4.630147 11.038661 10.193126 21 22 23 24 25 21 C 0.000000 22 C 6.876665 0.000000 23 C 5.078186 8.854900 0.000000 24 C 7.824598 2.538565 9.812297 0.000000 25 C 2.091044 7.662751 5.632867 7.947972 0.000000 26 C 8.829403 3.025451 11.106026 1.403795 9.023762 27 C 8.036848 3.778160 9.784875 1.403225 7.812192 28 C 9.876214 4.409445 12.213780 2.425971 9.857529 29 C 9.171647 4.960038 11.020389 2.426864 8.756705 30 C 10.036682 5.219098 12.180704 2.803780 9.740271 31 C 11.265882 6.624003 13.452532 4.232337 10.820518 32 H 4.950255 4.211220 4.844608 5.688424 6.038150 33 H 3.198083 3.824770 6.131997 4.665088 3.871317 34 H 2.646750 4.615217 5.107986 6.066486 4.137748 35 H 6.410844 4.871564 5.727243 4.901597 6.527968 36 H 6.153630 5.781591 4.315870 6.398565 6.582419 37 H 7.009737 4.634215 5.932766 5.355334 7.593267 38 H 3.677088 5.671042 5.124261 5.635897 3.138827 39 H 4.687616 7.285941 3.372894 7.435121 4.276388 40 H 5.058649 8.515410 2.162745 9.990322 6.336678 41 H 5.779243 9.439999 2.145544 9.850807 5.539166 42 H 1.081145 6.945194 5.176065 8.214218 3.150664 43 H 7.614922 1.080595 9.826308 2.948790 8.471274 44 H 3.136799 8.480344 6.223307 8.509486 1.081494 45 H 8.945866 2.727643 11.342280 2.165852 9.366177 46 H 7.472749 4.044676 8.889735 2.147374 7.147976 47 H 10.705044 5.068023 13.198560 3.408812 10.745046 48 H 9.527999 5.902218 11.180871 3.410001 8.893679 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403278 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520930 8.394568 33 H 5.708481 5.023738 6.822099 6.258325 7.064859 34 H 7.066146 6.560721 8.294006 7.866587 8.653643 35 H 6.255854 4.668996 7.193443 5.858943 7.028330 36 H 7.707174 6.350299 8.764361 7.592844 8.719453 37 H 6.542105 5.514598 7.633458 6.769564 7.737446 38 H 6.934663 5.331817 7.797838 6.407205 7.572433 39 H 8.812586 7.055122 9.703369 8.132245 9.405396 40 H 11.149434 10.262815 12.389808 11.594994 12.599704 41 H 11.223676 9.517504 12.161550 10.599218 11.882324 42 H 9.151820 8.583945 10.278380 9.774432 10.567592 43 H 2.916969 4.325221 4.253999 5.325393 5.300532 44 H 9.582645 8.226075 10.304318 9.050214 10.063750 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384807 3.251647 0.000000 34 H 10.016965 2.606216 1.778850 0.000000 35 H 8.269231 3.059450 4.266823 4.749618 0.000000 36 H 9.998135 2.496746 4.716833 4.526855 1.776020 37 H 9.044981 2.473781 4.854941 4.877592 1.774120 38 H 8.742506 4.034329 2.601248 3.460971 3.493049 39 H 10.555989 4.319700 4.530222 4.581098 3.546425 40 H 13.958614 4.494193 6.149632 4.650787 6.437654 41 H 13.028849 5.806658 6.602042 6.115929 5.556288 42 H 11.842588 4.914949 3.580115 2.546624 6.846559 43 H 6.634820 5.143026 4.667074 5.398040 5.927127 44 H 11.047512 6.969084 4.766397 5.189974 7.122486 45 H 4.580812 6.844862 5.865910 7.050709 6.737464 46 H 4.596482 5.573978 4.588155 6.089751 3.781771 47 H 2.676232 8.956399 7.684990 9.113147 8.222537 48 H 2.676184 8.049025 6.780344 8.413788 6.059073 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990475 4.822313 0.000000 39 H 3.172066 4.712609 2.411791 0.000000 40 H 4.930475 6.132239 6.056360 4.951074 0.000000 41 H 4.521865 6.288922 4.768183 2.498499 4.300606 42 H 6.420134 7.187041 4.508409 5.357724 4.702284 43 H 6.815459 5.592495 6.667494 8.347235 9.355084 44 H 7.266484 8.339001 3.662841 4.660630 7.154876 45 H 8.032678 6.783812 7.431921 9.306716 11.177777 46 H 5.499958 4.866932 4.470357 6.054639 9.518163 47 H 9.758740 8.563440 8.810127 10.753472 13.285557 48 H 7.825649 7.159804 6.524724 8.119435 11.945093 41 42 43 44 45 41 H 0.000000 42 H 6.242879 0.000000 43 H 10.485526 7.610387 0.000000 44 H 5.806686 4.167879 9.291136 0.000000 45 H 11.654253 9.146175 2.249353 10.006743 0.000000 46 H 8.509525 8.080191 4.798975 7.538718 4.298493 47 H 13.207004 11.060182 4.700286 11.197320 2.451451 48 H 10.551817 10.217282 6.348166 9.072614 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741423 0.0622864 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2522616242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2766. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2435 918. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3144 592. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000461 -0.000003132 -0.000002130 2 9 0.000000288 -0.000002333 -0.000000758 3 9 -0.000000145 0.000001426 -0.000000225 4 8 -0.000000164 0.000001396 0.000000569 5 7 -0.000000032 -0.000001181 0.000003065 6 7 0.000000113 -0.000000344 -0.000001394 7 7 -0.000000144 0.000000381 0.000003655 8 7 -0.000000091 -0.000001173 0.000005250 9 7 -0.000000296 0.000002421 -0.000000008 10 6 -0.000000012 0.000000089 0.000000106 11 6 0.000000036 -0.000000356 -0.000001629 12 6 0.000000140 -0.000001375 0.000001304 13 6 -0.000000066 0.000000460 -0.000000064 14 6 -0.000000010 0.000001099 -0.000002891 15 6 0.000000255 -0.000001050 -0.000001672 16 6 0.000000013 -0.000000750 -0.000000392 17 6 -0.000000253 0.000001974 0.000000322 18 6 0.000000087 -0.000001136 -0.000001485 19 6 0.000000148 -0.000000478 -0.000000448 20 6 -0.000000317 0.000002358 0.000000278 21 6 0.000000093 -0.000001774 0.000003826 22 6 0.000000462 -0.000002851 -0.000001877 23 6 -0.000000125 0.000001146 -0.000000217 24 6 0.000000131 -0.000000469 -0.000001084 25 6 -0.000000252 0.000000374 0.000005178 26 6 0.000000090 -0.000001389 -0.000001265 27 6 -0.000000158 0.000001239 -0.000000752 28 6 0.000000068 -0.000000658 -0.000000761 29 6 -0.000000316 0.000001939 -0.000000536 30 6 -0.000000160 0.000001035 -0.000000629 31 6 -0.000000040 0.000001828 -0.000000319 32 1 0.000000263 -0.000001358 -0.000002145 33 1 0.000000136 -0.000001486 0.000001446 34 1 0.000000276 -0.000002492 0.000000857 35 1 -0.000000153 0.000002068 -0.000002449 36 1 -0.000000062 0.000001590 -0.000002896 37 1 0.000000053 0.000000748 -0.000004095 38 1 -0.000000271 0.000001552 0.000001844 39 1 -0.000000357 0.000002952 0.000000648 40 1 0.000000192 -0.000001439 -0.000000837 41 1 -0.000000449 0.000003586 0.000000512 42 1 0.000000273 -0.000003011 0.000003375 43 1 0.000000584 -0.000003821 -0.000001931 44 1 -0.000000352 0.000001191 0.000006062 45 1 0.000000379 -0.000002627 -0.000001572 46 1 -0.000000163 0.000001919 -0.000000639 47 1 0.000000216 -0.000001333 -0.000001043 48 1 -0.000000373 0.000003248 -0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006062 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000043 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 1.91D-11 DEPred=-5.04D-12 R=-3.79D+00 Trust test=-3.79D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-3.28629572D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38578 0.61422 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 -0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 0.00000 2.55387 R8 2.73982 0.00000 -0.00000 0.00000 -0.00000 2.73982 R9 2.53603 0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 -0.00000 0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 0.00000 -0.00000 2.06763 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 -0.00000 0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 -0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 -0.00000 0.00000 2.65171 R42 2.04373 0.00000 -0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 -0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 -0.00000 0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 -0.00000 0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 -0.00000 0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 0.00000 1.90851 A14 1.92571 -0.00000 -0.00000 0.00000 -0.00000 1.92571 A15 1.94263 0.00000 -0.00000 0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 -0.00000 1.97257 A17 1.85445 0.00000 0.00000 -0.00000 0.00000 1.85446 A18 1.92018 0.00000 -0.00000 0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 0.00000 -0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 0.00000 1.89620 A25 1.94532 -0.00000 -0.00000 0.00000 -0.00000 1.94532 A26 1.90527 0.00000 -0.00000 0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 -0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 -0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 -0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 -0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 -0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 -0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 -0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 -0.00000 0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 -0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 -0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 -0.00000 0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 -0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 -0.00000 0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 -0.00000 0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 0.00000 -0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 -0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 -0.00000 0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01046 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 0.00000 0.00000 -0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 -0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 -0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 -0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00000 0.00000 -0.92453 D31 1.24660 0.00000 0.00000 0.00000 0.00000 1.24660 D32 -2.98885 -0.00000 0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 0.00000 0.00000 -2.99463 D34 -0.82350 0.00000 0.00000 0.00000 0.00000 -0.82350 D35 1.22424 -0.00000 0.00000 0.00000 0.00000 1.22424 D36 1.17167 0.00000 0.00000 0.00000 0.00000 1.17167 D37 -2.94038 0.00000 0.00000 0.00000 0.00000 -2.94038 D38 -0.89264 -0.00000 0.00000 0.00000 0.00000 -0.89264 D39 1.15747 0.00000 -0.00000 -0.00000 -0.00000 1.15747 D40 -0.92716 0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 -0.00000 0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 0.00000 0.00000 0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 0.00000 0.00000 -2.01309 D52 -0.98932 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 -0.00000 0.00000 -0.00000 2.15723 D54 1.12786 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 -0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 -0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 -0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 -0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 -0.00000 0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 0.00000 0.00000 1.92719 D64 -1.24574 0.00000 0.00000 0.00000 0.00000 -1.24574 D65 -2.17266 -0.00000 0.00000 0.00000 0.00000 -2.17265 D66 0.93760 0.00000 0.00000 0.00000 0.00000 0.93760 D67 -0.11051 -0.00000 0.00000 0.00000 0.00000 -0.11051 D68 2.99974 0.00000 0.00000 0.00000 0.00000 2.99975 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13868 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12048 -0.00000 -0.00001 -0.00000 -0.00001 -3.12049 D90 0.02143 -0.00000 -0.00001 -0.00000 -0.00001 0.02142 D91 0.02000 -0.00000 -0.00001 -0.00000 -0.00001 0.01998 D92 -3.12127 -0.00000 -0.00001 -0.00000 -0.00001 -3.12129 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D102 0.00200 -0.00000 -0.00000 0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 -3.13991 -0.00000 -0.00000 0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 D107 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00003 D108 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 -0.00000 0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.403097D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713803 2.562428 2 9 0 -3.569247 -1.143948 1.731357 3 9 0 -7.010177 -1.112387 -1.438986 4 8 0 -0.873666 0.291253 -1.258024 5 7 0 -2.131454 2.040656 0.731678 6 7 0 1.550468 -1.017451 0.229476 7 7 0 -1.824182 2.743497 -0.380982 8 7 0 -3.485715 3.761332 0.752621 9 7 0 8.661920 0.927591 -1.671000 10 6 0 -1.561455 -0.209446 -0.138604 11 6 0 -0.886589 -1.561879 0.255939 12 6 0 -1.438693 0.801550 1.026226 13 6 0 -3.038261 -0.457418 -0.476341 14 6 0 -0.805197 -2.513056 -0.941174 15 6 0 0.478580 -1.382904 0.865909 16 6 0 -3.968997 -0.908056 0.461436 17 6 0 -3.519367 -0.241678 -1.770110 18 6 0 2.652342 -0.968164 1.054881 19 6 0 -5.304113 -1.135599 0.170119 20 6 0 -4.850934 -0.455919 -2.113841 21 6 0 -3.122943 2.659241 1.391439 22 6 0 2.404349 -1.315428 2.360721 23 6 0 -5.722302 -0.899859 -1.131283 24 6 0 3.949161 -0.565487 0.491108 25 6 0 -2.666624 3.762961 -0.324965 26 6 0 5.113460 -0.519723 1.274021 27 6 0 4.034973 -0.215378 -0.865027 28 6 0 6.325593 -0.137006 0.724150 29 6 0 5.242154 0.168956 -1.426816 30 6 0 6.397464 0.210553 -0.633505 31 6 0 7.645506 0.605739 -1.205343 32 1 0 -1.526748 -2.011920 1.020663 33 1 0 -0.380787 1.026748 1.183407 34 1 0 -1.859955 0.400837 1.948000 35 1 0 -0.152253 -2.099679 -1.711240 36 1 0 -1.796764 -2.677405 -1.370563 37 1 0 -0.403626 -3.479068 -0.624227 38 1 0 -1.072799 1.246445 -1.314461 39 1 0 -2.815691 0.097121 -2.521987 40 1 0 -5.988985 -1.483999 0.933935 41 1 0 -5.210755 -0.284942 -3.122151 42 1 0 -3.536272 2.282171 2.316561 43 1 0 3.087457 -1.360536 3.196791 44 1 0 -2.681015 4.529528 -1.087720 45 1 0 5.079884 -0.786013 2.325161 46 1 0 3.137057 -0.249086 -1.471440 47 1 0 7.218677 -0.105798 1.339015 48 1 0 5.296474 0.437672 -2.476471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610611 4.273448 6.297596 0.000000 5 N 5.075416 3.634325 6.201242 2.932806 0.000000 6 N 2.562361 5.336959 8.722237 3.130781 4.812564 7 N 5.930098 4.755993 6.548416 2.772396 1.351449 8 N 7.155956 5.002667 6.401414 4.786120 2.189792 9 N 9.352613 12.863466 15.806011 9.565714 11.113447 10 C 3.861228 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672122 2.970090 6.386068 2.407791 1.449849 13 C 5.017568 2.372172 4.139056 2.420126 2.919244 14 C 3.916348 4.081280 6.380553 2.822983 5.029282 15 C 1.749924 4.146204 7.840102 3.023651 4.307095 16 C 5.229515 1.352089 3.591953 3.738444 3.484896 17 C 6.259358 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260726 9.980203 4.400954 5.660580 19 C 6.536791 2.333944 2.345295 4.868713 4.524347 20 C 7.405310 4.111162 2.355570 4.136345 4.661055 21 C 5.958786 3.844344 6.111225 4.205504 1.342007 22 C 1.711966 6.009106 10.154422 5.140245 5.872869 23 C 7.497864 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641943 11.141429 5.201262 6.619949 25 C 7.072236 5.396383 6.623935 4.017219 2.090271 26 C 4.702262 8.717122 12.437613 6.550924 7.703146 27 C 4.977246 8.088733 11.096368 4.950339 6.757512 28 C 6.077374 9.996812 13.545231 7.479422 8.732921 29 C 6.294723 9.451908 12.319155 6.119371 7.907746 30 C 6.767011 10.332597 13.496807 7.298347 8.829237 31 C 8.191564 11.724175 14.757899 8.525137 10.069755 32 H 2.767124 2.330293 6.076761 3.305078 4.107622 33 H 3.270278 3.895953 7.443229 2.597011 2.072897 34 H 3.416089 2.314082 6.347149 3.356093 2.059650 35 H 4.385221 4.943759 6.933974 2.538188 5.198794 36 H 4.784488 3.887813 5.443679 3.110902 5.176054 37 H 3.821724 4.585054 7.064809 3.852007 5.940642 38 H 5.207871 4.606869 6.389995 0.977358 2.436843 39 H 6.469667 4.494333 4.497723 2.325242 3.851213 40 H 6.938361 2.570340 2.609920 5.841463 5.229211 41 H 8.360997 5.195092 2.599159 4.755766 5.453669 42 H 5.866385 3.475895 6.139639 4.881689 2.131596 43 H 2.446067 6.819539 11.113695 6.185813 6.699397 44 H 8.005367 6.397225 7.120129 4.610692 3.131567 45 H 4.432918 8.676876 12.666684 7.031676 7.907758 46 H 4.909958 7.485533 10.183943 4.052581 6.152548 47 H 6.775320 10.844860 14.532405 8.508130 9.612548 48 H 7.118627 9.940239 12.447197 6.291000 8.248387 6 7 8 9 10 6 N 0.000000 7 N 5.089759 0.000000 8 N 6.962298 2.254271 0.000000 9 N 7.613656 10.720075 12.707049 0.000000 10 C 3.236112 2.974499 4.501570 10.399927 0.000000 11 C 2.497268 4.452080 5.944639 10.054083 1.562109 12 C 3.588684 2.428991 3.609082 10.455300 1.547260 13 C 4.676350 3.424754 4.416833 11.842285 1.535094 14 C 3.025957 5.383632 7.030083 10.099357 2.553951 15 C 1.299056 4.887192 6.495509 8.873633 2.558866 16 C 5.525420 4.317840 4.703354 12.940516 2.577666 17 C 5.504852 3.703323 4.731743 12.237679 2.548779 18 C 1.377625 5.989775 7.754692 6.865810 4.444789 19 C 6.855856 5.240327 5.256027 14.237155 3.867889 20 C 6.839912 4.732895 5.278791 13.590712 3.844864 21 C 6.058794 2.198944 1.324499 12.298786 3.606749 22 C 2.315191 6.470880 7.940550 7.774517 4.816370 23 C 7.399910 5.388167 5.502556 14.509884 4.332982 24 C 2.454883 6.711289 8.606227 5.395748 5.557894 25 C 6.398719 1.323689 1.353553 11.755299 4.127486 26 C 3.746160 7.843374 9.620037 4.833161 6.829807 27 C 2.830904 6.581712 8.659778 4.833696 5.643379 28 C 4.880748 8.714209 10.557444 3.511202 7.934426 29 C 4.216563 7.593097 9.686631 3.511404 6.934823 30 C 5.074061 8.606685 10.592762 2.591969 7.985343 31 C 6.468611 9.742924 11.734371 1.163411 9.304331 32 H 3.329295 4.966595 6.102445 10.940509 2.143366 33 H 2.969592 2.734580 4.159820 9.483039 2.160987 34 H 4.073800 3.303558 3.919816 11.139322 2.194416 35 H 2.799438 5.293514 7.178721 9.319637 2.834082 36 H 4.064423 5.510554 6.986974 11.066632 2.768378 37 H 3.256816 6.387289 7.988641 10.134027 3.502403 38 H 3.793481 1.917583 4.052117 9.746464 1.934177 39 H 5.279788 3.545461 4.959680 11.539039 2.710647 40 H 7.586651 6.078348 5.814872 15.074829 4.730523 41 H 7.581828 5.306065 5.861908 14.000971 4.714302 42 H 6.412360 3.228129 2.153226 12.904706 4.016951 43 H 3.359316 7.332650 8.684129 7.746326 5.836288 44 H 7.099959 2.103223 2.150471 11.915383 4.961059 45 H 4.111233 8.212598 9.824495 5.633537 7.107035 46 H 2.449646 5.895637 8.055496 5.652301 4.884059 47 H 5.847288 9.635879 11.396603 3.494430 8.904202 48 H 4.844801 7.772493 9.929784 3.495001 7.274309 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814835 4.491105 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457496 5.915105 4.280830 2.221027 19 C 4.438874 4.407601 2.451923 4.834522 5.829651 20 C 4.749214 4.804648 2.442783 4.687744 6.175915 21 C 4.910040 2.533988 3.634465 6.129085 5.439309 22 C 3.914219 4.586005 6.197347 4.757941 2.438770 23 C 5.074128 5.089101 2.797995 5.178462 6.532461 24 C 4.942932 5.584273 7.054906 5.333702 3.585188 25 C 5.644457 3.479007 4.239414 6.575181 6.147391 26 C 6.174396 6.688637 8.337758 6.626535 4.732203 27 C 5.224117 5.879795 7.088039 5.358392 4.123977 28 C 7.366481 7.826638 9.445930 7.698512 5.979959 29 C 6.587028 7.145019 8.358290 6.633211 5.509672 30 C 7.549175 8.031770 9.460644 7.706558 6.310351 31 C 8.923595 9.356329 10.761255 9.011717 7.720726 32 H 1.094141 2.814853 2.634800 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150202 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133911 35 H 2.167550 4.191155 3.542745 1.090972 2.748348 36 H 2.172171 4.239805 2.696162 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787452 3.751569 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147833 5.092879 3.427757 5.607731 6.468713 41 H 5.633869 5.711213 3.427796 5.397230 7.034108 42 H 5.103304 2.873507 3.943814 6.408261 5.626385 43 H 4.947948 5.465528 7.199441 5.796880 3.498536 44 H 6.490811 4.462057 5.036967 7.289592 6.982590 45 H 6.362581 6.833698 8.594223 6.948798 4.863917 46 H 4.571322 5.317862 6.258448 4.576910 3.717021 47 H 8.305935 8.710406 10.422281 8.681976 6.876317 48 H 7.049435 7.600248 8.617976 6.949412 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648152 6.826299 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782369 4.309045 6.828269 4.544220 4.997715 22 C 6.662790 7.301172 1.373794 8.015701 8.567356 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925620 7.810049 1.470282 9.276376 9.178204 25 C 4.912535 4.341975 7.251132 5.585459 5.076439 26 C 9.126999 9.158043 2.511219 10.493985 10.524772 27 C 8.142655 7.608411 2.482821 9.441232 8.976454 28 C 10.326767 10.156551 3.780605 11.685641 11.535625 29 C 9.464182 8.777854 3.762843 10.745967 10.135723 30 C 10.483973 9.991993 4.273869 11.806136 11.364947 31 C 11.830740 11.211220 5.702409 13.138371 12.574319 32 H 2.737852 3.859107 4.307596 3.969868 4.826642 33 H 4.140044 4.492533 3.632639 5.471896 5.749118 34 H 2.893291 4.121992 4.799234 4.169379 5.116496 35 H 4.550607 3.846179 4.098476 5.568719 4.994161 36 H 3.347449 3.009945 5.347787 4.129451 3.849080 37 H 4.527763 4.636980 4.296857 5.489773 5.580047 38 H 4.022890 2.899624 4.939125 5.077610 4.220349 39 H 3.352806 1.084095 6.620288 3.867722 2.148174 40 H 2.152978 3.867071 8.657554 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715681 4.803226 7.103201 4.406090 5.371586 43 H 7.581586 8.340988 2.220599 8.923553 9.593706 44 H 5.798802 4.892126 7.953619 6.368396 5.533187 45 H 9.239622 9.540160 2.745860 10.611023 10.882777 46 H 7.393663 6.663125 2.671015 8.644881 8.016449 47 H 11.250681 11.179925 4.655730 12.619314 12.558674 48 H 9.812810 8.870147 4.630147 11.038663 10.193130 21 22 23 24 25 21 C 0.000000 22 C 6.876660 0.000000 23 C 5.078187 8.854899 0.000000 24 C 7.824584 2.538564 9.812296 0.000000 25 C 2.091044 7.662748 5.632869 7.947958 0.000000 26 C 8.829379 3.025450 11.106022 1.403794 9.023738 27 C 8.036842 3.778160 9.784877 1.403225 7.812185 28 C 9.876188 4.409444 12.213777 2.425971 9.857502 29 C 9.171637 4.960037 11.020390 2.426864 8.756695 30 C 10.036663 5.219097 12.180703 2.803780 9.740251 31 C 11.265861 6.624003 13.452531 4.232337 10.820496 32 H 4.950258 4.211220 4.844608 5.688424 6.038152 33 H 3.198082 3.824767 6.131997 4.665076 3.871317 34 H 2.646750 4.615213 5.107986 6.066477 4.137748 35 H 6.410845 4.871563 5.727248 4.901599 6.527968 36 H 6.153632 5.781592 4.315875 6.398568 6.582420 37 H 7.009738 4.634217 5.932768 5.355341 7.593267 38 H 3.677088 5.671042 5.124261 5.635890 3.138827 39 H 4.687618 7.285942 3.372894 7.435120 4.276390 40 H 5.058651 8.515408 2.162745 9.990320 6.336679 41 H 5.779245 9.440000 2.145544 9.850807 5.539168 42 H 1.081145 6.945189 5.176067 8.214204 3.150664 43 H 7.614918 1.080595 9.826307 2.948789 8.471271 44 H 3.136799 8.480341 6.223309 8.509471 1.081494 45 H 8.945835 2.727642 11.342274 2.165853 9.366147 46 H 7.472753 4.044676 8.889739 2.147374 7.147981 47 H 10.705012 5.068022 13.198555 3.408812 10.745013 48 H 9.527994 5.902218 11.180874 3.410001 8.893675 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520931 8.394569 33 H 5.708461 5.023733 6.822079 6.258317 7.064844 34 H 7.066130 6.560717 8.293990 7.866581 8.653631 35 H 6.255859 4.668996 7.193448 5.858943 7.028333 36 H 7.707179 6.350299 8.764367 7.592845 8.719457 37 H 6.542117 5.514600 7.633471 6.769568 7.737455 38 H 6.934652 5.331815 7.797825 6.407202 7.572424 39 H 8.812582 7.055123 9.703365 8.132246 9.405395 40 H 11.149429 10.262816 12.389803 11.594994 12.599702 41 H 11.223674 9.517506 12.161548 10.599221 11.882324 42 H 9.151796 8.583939 10.278355 9.774422 10.567573 43 H 2.916968 4.325221 4.253998 5.325393 5.300532 44 H 9.582619 8.226069 10.304290 9.050203 10.063728 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384792 3.251648 0.000000 34 H 10.016952 2.606219 1.778850 0.000000 35 H 8.269235 3.059450 4.266820 4.749617 0.000000 36 H 9.998139 2.496746 4.716832 4.526856 1.776020 37 H 9.044991 2.473781 4.854940 4.877592 1.774120 38 H 8.742497 4.034330 2.601248 3.460971 3.493048 39 H 10.555988 4.319699 4.530221 4.581097 3.546427 40 H 13.958612 4.494194 6.149632 4.650787 6.437659 41 H 13.028849 5.806658 6.602042 6.115929 5.556292 42 H 11.842567 4.914953 3.580114 2.546625 6.846560 43 H 6.634819 5.143026 4.667072 5.398037 5.927126 44 H 11.047488 6.969086 4.766396 5.189974 7.122486 45 H 4.580813 6.844862 5.865887 7.050689 6.737470 46 H 4.596482 5.573978 4.588157 6.089753 3.781766 47 H 2.676233 8.956400 7.684967 9.113128 8.222543 48 H 2.676185 8.049025 6.780340 8.413785 6.059072 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990472 4.822311 0.000000 39 H 3.172063 4.712609 2.411790 0.000000 40 H 4.930481 6.132243 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768183 2.498500 4.300607 42 H 6.420138 7.187043 4.508409 5.357726 4.702286 43 H 6.815459 5.592497 6.667495 8.347236 9.355082 44 H 7.266484 8.339001 3.662841 4.660632 7.154877 45 H 8.032685 6.783827 7.431907 9.306711 11.177770 46 H 5.499954 4.866928 4.470363 6.054644 9.518166 47 H 9.758747 8.563455 8.810112 10.753467 13.285551 48 H 7.825648 7.159804 6.524724 8.119438 11.945094 41 42 43 44 45 41 H 0.000000 42 H 6.242880 0.000000 43 H 10.485526 7.610382 0.000000 44 H 5.806687 4.167878 9.291134 0.000000 45 H 11.654249 9.146145 2.249351 10.006712 0.000000 46 H 8.509530 8.080194 4.798975 7.538723 4.298494 47 H 13.207001 11.060151 4.700285 11.197285 2.451451 48 H 10.551821 10.217277 6.348167 9.072609 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741422 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2525233482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3025 2457. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1449 725. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.10D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000481 -0.000003131 -0.000002108 2 9 0.000000306 -0.000002315 -0.000000753 3 9 -0.000000151 0.000001433 -0.000000232 4 8 -0.000000201 0.000001485 0.000000603 5 7 -0.000000029 -0.000000969 0.000002933 6 7 0.000000082 -0.000000239 -0.000001412 7 7 -0.000000155 0.000000347 0.000003764 8 7 -0.000000109 -0.000001131 0.000005320 9 7 -0.000000285 0.000002403 -0.000000005 10 6 -0.000000025 0.000000088 0.000000089 11 6 0.000000104 -0.000000392 -0.000001699 12 6 0.000000112 -0.000001350 0.000001321 13 6 -0.000000045 0.000000422 0.000000008 14 6 -0.000000027 0.000001102 -0.000002855 15 6 0.000000135 -0.000001077 -0.000001624 16 6 0.000000106 -0.000000757 -0.000000463 17 6 -0.000000238 0.000001997 0.000000340 18 6 0.000000228 -0.000001208 -0.000001401 19 6 0.000000072 -0.000000473 -0.000000510 20 6 -0.000000278 0.000002363 0.000000254 21 6 0.000000101 -0.000001894 0.000003839 22 6 0.000000377 -0.000002822 -0.000001843 23 6 -0.000000149 0.000001100 -0.000000135 24 6 0.000000101 -0.000000447 -0.000001162 25 6 -0.000000165 0.000000237 0.000005079 26 6 0.000000218 -0.000001357 -0.000001266 27 6 -0.000000117 0.000001215 -0.000000735 28 6 0.000000114 -0.000000625 -0.000000992 29 6 -0.000000193 0.000001962 -0.000000441 30 6 -0.000000116 0.000001028 -0.000000544 31 6 -0.000000216 0.000001799 -0.000000249 32 1 0.000000238 -0.000001345 -0.000002131 33 1 0.000000124 -0.000001499 0.000001431 34 1 0.000000271 -0.000002497 0.000000872 35 1 -0.000000160 0.000002068 -0.000002440 36 1 -0.000000077 0.000001581 -0.000002910 37 1 0.000000063 0.000000724 -0.000004100 38 1 -0.000000245 0.000001541 0.000001802 39 1 -0.000000377 0.000002952 0.000000644 40 1 0.000000203 -0.000001439 -0.000000839 41 1 -0.000000446 0.000003581 0.000000519 42 1 0.000000241 -0.000003019 0.000003412 43 1 0.000000523 -0.000003815 -0.000002014 44 1 -0.000000365 0.000001211 0.000006059 45 1 0.000000366 -0.000002661 -0.000001588 46 1 -0.000000208 0.000001925 -0.000000653 47 1 0.000000194 -0.000001354 -0.000001069 48 1 -0.000000381 0.000003251 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006059 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000011 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= 1.50D-11 DEPred=-6.40D-12 R=-2.34D+00 Trust test=-2.34D+00 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.89452063D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621603D-04 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 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 -0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86956 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 -0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 -0.00000 0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 0.00000 -0.00000 -0.00000 1.22424 D36 1.17167 -0.00000 0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00000 -0.00000 -2.94038 D38 -0.89264 -0.00000 0.00000 -0.00000 -0.00000 -0.89265 D39 1.15747 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 -0.00001 -0.00001 1.92718 D64 -1.24574 -0.00000 0.00000 -0.00001 -0.00001 -1.24575 D65 -2.17265 -0.00000 0.00000 -0.00001 -0.00001 -2.17266 D66 0.93760 -0.00000 0.00000 -0.00001 -0.00001 0.93759 D67 -0.11051 -0.00000 0.00000 -0.00001 -0.00001 -0.11052 D68 2.99975 -0.00000 0.00000 -0.00001 -0.00001 2.99974 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12049 0.00000 0.00000 -0.00001 -0.00001 -3.12051 D90 0.02142 -0.00000 0.00000 -0.00001 -0.00001 0.02140 D91 0.01998 -0.00000 0.00000 -0.00002 -0.00002 0.01997 D92 -3.12129 -0.00000 0.00000 -0.00002 -0.00002 -3.12130 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00063 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 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 0.000019 0.000004 NO Predicted change in Energy=-1.041746D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713782 2.562430 2 9 0 -3.569249 -1.143959 1.731351 3 9 0 -7.010171 -1.112396 -1.439000 4 8 0 -0.873666 0.291268 -1.258016 5 7 0 -2.131467 2.040657 0.731690 6 7 0 1.550471 -1.017446 0.229474 7 7 0 -1.824195 2.743505 -0.380965 8 7 0 -3.485739 3.761324 0.752637 9 7 0 8.661934 0.927552 -1.671012 10 6 0 -1.561456 -0.209438 -0.138600 11 6 0 -0.886586 -1.561871 0.255938 12 6 0 -1.438701 0.801552 1.026235 13 6 0 -3.038261 -0.457415 -0.476342 14 6 0 -0.805192 -2.513044 -0.941178 15 6 0 0.478583 -1.382894 0.865909 16 6 0 -3.968997 -0.908062 0.461430 17 6 0 -3.519364 -0.241670 -1.770111 18 6 0 2.652345 -0.968155 1.054880 19 6 0 -5.304111 -1.135609 0.170109 20 6 0 -4.850929 -0.455915 -2.113846 21 6 0 -3.122962 2.659232 1.391450 22 6 0 2.404350 -1.315411 2.360722 23 6 0 -5.722298 -0.899864 -1.131293 24 6 0 3.949165 -0.565486 0.491105 25 6 0 -2.666643 3.762963 -0.324946 26 6 0 5.113460 -0.519703 1.274023 27 6 0 4.034983 -0.215405 -0.865037 28 6 0 6.325595 -0.136996 0.724151 29 6 0 5.242167 0.168919 -1.426828 30 6 0 6.397473 0.210535 -0.633512 31 6 0 7.645517 0.605709 -1.205352 32 1 0 -1.526743 -2.011916 1.020661 33 1 0 -0.380796 1.026755 1.183418 34 1 0 -1.859963 0.400833 1.948006 35 1 0 -0.152249 -2.099662 -1.711243 36 1 0 -1.796758 -2.677396 -1.370566 37 1 0 -0.403616 -3.479056 -0.624234 38 1 0 -1.072803 1.246459 -1.314450 39 1 0 -2.815688 0.097136 -2.521985 40 1 0 -5.988983 -1.484016 0.933922 41 1 0 -5.210749 -0.284935 -3.122157 42 1 0 -3.536293 2.282156 2.316569 43 1 0 3.087458 -1.360515 3.196793 44 1 0 -2.681036 4.529534 -1.087698 45 1 0 5.079879 -0.785969 2.325169 46 1 0 3.137071 -0.249127 -1.471454 47 1 0 7.218676 -0.105774 1.339019 48 1 0 5.296492 0.437613 -2.476488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610604 4.273448 6.297596 0.000000 5 N 5.075406 3.634324 6.201241 2.932806 0.000000 6 N 2.562361 5.336963 8.722237 3.130783 4.812575 7 N 5.930086 4.755993 6.548416 2.772397 1.351449 8 N 7.155945 5.002665 6.401409 4.786119 2.189792 9 N 9.352613 12.863478 15.806014 9.565725 11.113482 10 C 3.861223 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392980 3.841130 12 C 3.672112 2.970090 6.386068 2.407791 1.449849 13 C 5.017566 2.372172 4.139056 2.420126 2.919243 14 C 3.916353 4.081276 6.380550 2.822985 5.029282 15 C 1.749924 4.146206 7.840102 3.023649 4.307096 16 C 5.229515 1.352089 3.591953 3.738444 3.484895 17 C 6.259356 3.616193 3.612967 2.746995 3.659820 18 C 2.537978 6.260731 9.980203 4.400953 5.660588 19 C 6.536792 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958776 3.844342 6.111220 4.205503 1.342007 22 C 1.711966 6.009109 10.154423 5.140240 5.872867 23 C 7.497864 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641950 11.141430 5.201265 6.619966 25 C 7.072224 5.396382 6.623932 4.017219 2.090271 26 C 4.702262 8.717126 12.437613 6.550922 7.703151 27 C 4.977247 8.088745 11.096372 4.950353 6.757548 28 C 6.077374 9.996818 13.545231 7.479423 8.732934 29 C 6.294724 9.451920 12.319160 6.119385 7.907786 30 C 6.767011 10.332607 13.496810 7.298355 8.829266 31 C 8.191564 11.724186 14.757902 8.525147 10.069788 32 H 2.767125 2.330292 6.076763 3.305078 4.107620 33 H 3.270265 3.895954 7.443229 2.597010 2.072897 34 H 3.416080 2.314083 6.347150 3.356093 2.059650 35 H 4.385226 4.943755 6.933968 2.538190 5.198795 36 H 4.784491 3.887807 5.443674 3.110905 5.176054 37 H 3.821733 4.585051 7.064806 3.852008 5.940642 38 H 5.207862 4.606869 6.389996 0.977358 2.436844 39 H 6.469664 4.494334 4.497723 2.325243 3.851211 40 H 6.938362 2.570340 2.609920 5.841463 5.229211 41 H 8.360995 5.195092 2.599159 4.755767 5.453667 42 H 5.866376 3.475892 6.139634 4.881688 2.131596 43 H 2.446067 6.819542 11.113696 6.185807 6.699394 44 H 8.005355 6.397224 7.120126 4.610693 3.131567 45 H 4.432917 8.676877 12.666682 7.031668 7.907749 46 H 4.909959 7.485547 10.183948 4.052603 6.152596 47 H 6.775319 10.844865 14.532404 8.508128 9.612554 48 H 7.118627 9.940254 12.447203 6.291021 8.248438 6 7 8 9 10 6 N 0.000000 7 N 5.089770 0.000000 8 N 6.962310 2.254271 0.000000 9 N 7.613656 10.720112 12.707096 0.000000 10 C 3.236116 2.974499 4.501569 10.399939 0.000000 11 C 2.497268 4.452081 5.944638 10.054083 1.562109 12 C 3.588695 2.428991 3.609082 10.455326 1.547260 13 C 4.676352 3.424754 4.416830 11.842294 1.535094 14 C 3.025952 5.383633 7.030081 10.099348 2.553951 15 C 1.299056 4.887192 6.495511 8.873633 2.558866 16 C 5.525423 4.317840 4.703350 12.940525 2.577666 17 C 5.504853 3.703322 4.731739 12.237685 2.548779 18 C 1.377625 5.989781 7.754702 6.865810 4.444791 19 C 6.855858 5.240327 5.256023 14.237162 3.867889 20 C 6.839912 4.732894 5.278786 13.590716 3.844864 21 C 6.058806 2.198944 1.324499 12.298828 3.606747 22 C 2.315191 6.470876 7.940549 7.774517 4.816368 23 C 7.399911 5.388166 5.502551 14.509889 4.332982 24 C 2.454883 6.711305 8.606247 5.395748 5.557899 25 C 6.398730 1.323689 1.353553 11.755344 4.127486 26 C 3.746161 7.843378 9.620045 4.833160 6.829808 27 C 2.830905 6.581750 8.659821 4.833696 5.643393 28 C 4.880748 8.714221 10.557461 3.511202 7.934429 29 C 4.216564 7.593141 9.686680 3.511404 6.934837 30 C 5.074062 8.606715 10.592799 2.591969 7.985353 31 C 6.468612 9.742958 11.734415 1.163411 9.304342 32 H 3.329294 4.966595 6.102443 10.940508 2.143366 33 H 2.969606 2.734580 4.159821 9.483068 2.160987 34 H 4.073810 3.303558 3.919815 11.139346 2.194416 35 H 2.799435 5.293516 7.178720 9.319628 2.834081 36 H 4.064420 5.510556 6.986971 11.066623 2.768379 37 H 3.256808 6.387291 7.988639 10.134009 3.502403 38 H 3.793486 1.917584 4.052117 9.746484 1.934177 39 H 5.279788 3.545460 4.959676 11.539045 2.710647 40 H 7.586653 6.078349 5.814868 15.074837 4.730523 41 H 7.581827 5.306065 5.861902 14.000974 4.714302 42 H 6.412372 3.228129 2.153226 12.904747 4.016949 43 H 3.359316 7.332644 8.684126 7.746325 5.836285 44 H 7.099970 2.103223 2.150471 11.915431 4.961059 45 H 4.111233 8.212587 9.824487 5.633536 7.107030 46 H 2.449646 5.895690 8.055551 5.652301 4.884079 47 H 5.847289 9.635884 11.396613 3.494429 8.904203 48 H 4.844801 7.772550 9.929848 3.495001 7.274328 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070550 0.000000 15 C 1.505916 2.910926 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814832 4.491106 17 C 3.574819 3.638272 1.397084 3.634970 4.922862 18 C 3.676253 4.457504 5.915107 4.280828 2.221027 19 C 4.438874 4.407601 2.451923 4.834518 5.829652 20 C 4.749214 4.804648 2.442783 4.687742 6.175915 21 C 4.910039 2.533987 3.634462 6.129083 5.439311 22 C 3.914219 4.586003 6.197346 4.757943 2.438770 23 C 5.074128 5.089101 2.797995 5.178458 6.532462 24 C 4.942932 5.584287 7.054910 5.333697 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174396 6.688642 8.337758 6.626534 4.732203 27 C 5.224117 5.879824 7.088048 5.358380 4.123977 28 C 7.366481 7.826648 9.445933 7.698509 5.979959 29 C 6.587028 7.145050 8.358301 6.633198 5.509673 30 C 7.549176 8.031792 9.460651 7.706550 6.310351 31 C 8.923595 9.356353 10.761263 9.011708 7.720726 32 H 1.094141 2.814852 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577936 34 H 2.768170 1.089816 2.828858 4.236815 3.133914 35 H 2.167550 4.191157 3.542742 1.090972 2.748348 36 H 2.172171 4.239804 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787454 3.751567 39 H 3.767041 3.870679 2.131130 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607726 6.468714 41 H 5.633869 5.711213 3.427796 5.397228 7.034108 42 H 5.103302 2.873507 3.943810 6.408258 5.626387 43 H 4.947948 5.465525 7.199440 5.796882 3.498536 44 H 6.490811 4.462057 5.036966 7.289593 6.982591 45 H 6.362581 6.833691 8.594219 6.948803 4.863917 46 H 4.571323 5.317900 6.258462 4.576893 3.717022 47 H 8.305935 8.710411 10.422281 8.681976 6.876317 48 H 7.049436 7.600286 8.617990 6.949395 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648155 6.826299 0.000000 19 C 1.385344 2.783685 8.007250 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782366 4.309042 6.828279 4.544217 4.997711 22 C 6.662791 7.301171 1.373794 8.015703 8.567355 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925625 7.810051 1.470282 9.276379 9.178205 25 C 4.912533 4.341972 7.251140 5.585457 5.076436 26 C 9.127002 9.158041 2.511219 10.493987 10.524770 27 C 8.142665 7.608418 2.482822 9.441239 8.976459 28 C 10.326771 10.156551 3.780605 11.685644 11.535625 29 C 9.464193 8.777861 3.762843 10.745975 10.135729 30 C 10.483981 9.991997 4.273870 11.806142 11.364950 31 C 11.830748 11.211226 5.702409 13.138377 12.574322 32 H 2.737853 3.859109 4.307596 3.969869 4.826644 33 H 4.140044 4.492533 3.632648 5.471896 5.749118 34 H 2.893291 4.121992 4.799242 4.169380 5.116497 35 H 4.550603 3.846176 4.098475 5.568714 4.994156 36 H 3.347443 3.009945 5.347786 4.129445 3.849078 37 H 4.527761 4.636980 4.296853 5.489770 5.580046 38 H 4.022890 2.899623 4.939126 5.077611 4.220349 39 H 3.352806 1.084095 6.620286 3.867723 2.148173 40 H 2.152978 3.867071 8.657557 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715677 4.803222 7.103212 4.406085 5.371581 43 H 7.581588 8.340986 2.220599 8.923555 9.593705 44 H 5.798801 4.892123 7.953627 6.368395 5.533184 45 H 9.239620 9.540156 2.745860 10.611022 10.882773 46 H 7.393675 6.663136 2.671016 8.644891 8.016457 47 H 11.250683 11.179923 4.655730 12.619316 12.558673 48 H 9.812823 8.870159 4.630147 11.038673 10.193138 21 22 23 24 25 21 C 0.000000 22 C 6.876660 0.000000 23 C 5.078183 8.854900 0.000000 24 C 7.824603 2.538564 9.812298 0.000000 25 C 2.091044 7.662745 5.632866 7.947976 0.000000 26 C 8.829387 3.025449 11.106022 1.403794 9.023743 27 C 8.036881 3.778160 9.784882 1.403225 7.812228 28 C 9.876205 4.409444 12.213778 2.425971 9.857517 29 C 9.171681 4.960038 11.020396 2.426864 8.756744 30 C 10.036696 5.219097 12.180707 2.803780 9.740285 31 C 11.265899 6.624003 13.452536 4.232337 10.820537 32 H 4.950255 4.211220 4.844610 5.688424 6.038151 33 H 3.198083 3.824764 6.131997 4.665093 3.871317 34 H 2.646750 4.615213 5.107986 6.066490 4.137748 35 H 6.410844 4.871565 5.727242 4.901595 6.527969 36 H 6.153629 5.781593 4.315870 6.398564 6.582419 37 H 7.009736 4.634220 5.932766 5.355332 7.593267 38 H 3.677088 5.671036 5.124261 5.635897 3.138827 39 H 4.687614 7.285939 3.372894 7.435121 4.276387 40 H 5.058647 8.515411 2.162745 9.990324 6.336678 41 H 5.779240 9.439998 2.145544 9.850807 5.539164 42 H 1.081145 6.945191 5.176062 8.214224 3.150664 43 H 7.614916 1.080595 9.826308 2.948789 8.471266 44 H 3.136799 8.480337 6.223306 8.509489 1.081494 45 H 8.945829 2.727641 11.342272 2.165853 9.366136 46 H 7.472803 4.044677 8.889746 2.147374 7.148037 47 H 10.705022 5.068021 13.198554 3.408812 10.745020 48 H 9.528051 5.902218 11.180882 3.410001 8.893740 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520930 8.394568 33 H 5.708467 5.023767 6.822092 6.258353 7.064870 34 H 7.066136 6.560743 8.294001 7.866609 8.653652 35 H 6.255860 4.668984 7.193446 5.858931 7.028326 36 H 7.707179 6.350289 8.764365 7.592834 8.719450 37 H 6.542116 5.514578 7.633465 6.769545 7.737440 38 H 6.934650 5.331838 7.797829 6.407228 7.572439 39 H 8.812580 7.055130 9.703364 8.132253 9.405399 40 H 11.149431 10.262823 12.389807 11.595001 12.599708 41 H 11.223672 9.517510 12.161546 10.599225 11.882325 42 H 9.151806 8.583976 10.278372 9.774464 10.567606 43 H 2.916967 4.325222 4.253997 5.325393 5.300531 44 H 9.582624 8.226113 10.304305 9.050254 10.063764 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384820 3.251647 0.000000 34 H 10.016975 2.606217 1.778850 0.000000 35 H 8.269227 3.059450 4.266824 4.749618 0.000000 36 H 9.998131 2.496746 4.716833 4.526854 1.776020 37 H 9.044974 2.473781 4.854941 4.877592 1.774120 38 H 8.742515 4.034329 2.601248 3.460971 3.493049 39 H 10.555993 4.319701 4.530221 4.581098 3.546425 40 H 13.958619 4.494195 6.149632 4.650788 6.437654 41 H 13.028851 5.806660 6.602041 6.115929 5.556288 42 H 11.842605 4.914949 3.580115 2.546624 6.846558 43 H 6.634819 5.143027 4.667068 5.398036 5.927129 44 H 11.047531 6.969085 4.766396 5.189974 7.122487 45 H 4.580813 6.844863 5.865879 7.050685 6.737476 46 H 4.596481 5.573978 4.588203 6.089786 3.781747 47 H 2.676233 8.956400 7.684974 9.113134 8.222544 48 H 2.676185 8.049024 6.780384 8.413819 6.059055 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990475 4.822312 0.000000 39 H 3.172067 4.712610 2.411790 0.000000 40 H 4.930474 6.132239 6.056360 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300607 42 H 6.420132 7.187040 4.508409 5.357722 4.702282 43 H 6.815461 5.592500 6.667488 8.347233 9.355085 44 H 7.266484 8.339001 3.662842 4.660629 7.154876 45 H 8.032689 6.783835 7.431897 9.306705 11.177770 46 H 5.499940 4.866897 4.470399 6.054655 9.518174 47 H 9.758747 8.563454 8.810111 10.753464 13.285553 48 H 7.825633 7.159775 6.524759 8.119450 11.945104 41 42 43 44 45 41 H 0.000000 42 H 6.242875 0.000000 43 H 10.485525 7.610382 0.000000 44 H 5.806684 4.167878 9.291128 0.000000 45 H 11.654244 9.146141 2.249350 10.006699 0.000000 46 H 8.509536 8.080241 4.798976 7.538782 4.298494 47 H 13.206998 11.060162 4.700284 11.197291 2.451451 48 H 10.551828 10.217330 6.348167 9.072679 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741426 0.0622863 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2521355495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3155. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2523 2099. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2536 2089. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000338 -0.000003171 -0.000002045 2 9 0.000000305 -0.000002311 -0.000000758 3 9 -0.000000141 0.000001434 -0.000000220 4 8 -0.000000177 0.000001439 0.000000588 5 7 0.000000066 -0.000001143 0.000002993 6 7 0.000000091 -0.000000262 -0.000001221 7 7 -0.000000175 0.000000443 0.000003631 8 7 0.000000023 -0.000001136 0.000005163 9 7 -0.000000246 0.000002434 -0.000000026 10 6 0.000000040 0.000000058 0.000000080 11 6 0.000000096 -0.000000367 -0.000001634 12 6 0.000000143 -0.000001400 0.000001303 13 6 -0.000000020 0.000000455 -0.000000028 14 6 -0.000000015 0.000001099 -0.000002864 15 6 0.000000353 -0.000001026 -0.000001755 16 6 0.000000049 -0.000000793 -0.000000346 17 6 -0.000000303 0.000001991 0.000000263 18 6 0.000000069 -0.000001174 -0.000001688 19 6 0.000000069 -0.000000466 -0.000000512 20 6 -0.000000311 0.000002344 0.000000295 21 6 -0.000000015 -0.000001728 0.000003840 22 6 0.000000470 -0.000002815 -0.000001866 23 6 -0.000000104 0.000001136 -0.000000215 24 6 0.000000095 -0.000000462 -0.000001134 25 6 -0.000000296 0.000000287 0.000005232 26 6 0.000000159 -0.000001376 -0.000001277 27 6 -0.000000118 0.000001215 -0.000000722 28 6 0.000000124 -0.000000637 -0.000000965 29 6 -0.000000225 0.000001957 -0.000000423 30 6 -0.000000056 0.000001066 -0.000000619 31 6 -0.000000313 0.000001751 -0.000000192 32 1 0.000000225 -0.000001353 -0.000002133 33 1 0.000000130 -0.000001485 0.000001436 34 1 0.000000249 -0.000002506 0.000000892 35 1 -0.000000159 0.000002071 -0.000002438 36 1 -0.000000089 0.000001580 -0.000002914 37 1 0.000000057 0.000000732 -0.000004099 38 1 -0.000000264 0.000001560 0.000001818 39 1 -0.000000360 0.000002946 0.000000649 40 1 0.000000199 -0.000001437 -0.000000831 41 1 -0.000000435 0.000003579 0.000000534 42 1 0.000000242 -0.000003046 0.000003451 43 1 0.000000559 -0.000003825 -0.000001950 44 1 -0.000000349 0.000001159 0.000006089 45 1 0.000000383 -0.000002659 -0.000001586 46 1 -0.000000185 0.000001934 -0.000000626 47 1 0.000000204 -0.000001355 -0.000001057 48 1 -0.000000387 0.000003263 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006089 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000028 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= -9.09D-12 DEPred=-1.04D-12 R= 8.73D+00 Trust test= 8.73D+00 RLast= 4.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-9.10425527D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621605D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 -0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 0.00000 0.00000 0.00000 0.00000 1.90527 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89932 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 -0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 0.00000 0.00000 2.12542 A64 2.08616 0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 0.00000 0.00000 0.00000 2.09830 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00001 -0.00001 3.14046 D5 -2.80481 -0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72555 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00001 0.00001 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00001 0.00001 -0.92453 D31 1.24660 0.00000 0.00000 0.00001 0.00001 1.24660 D32 -2.98885 0.00000 0.00000 0.00001 0.00001 -2.98884 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82350 0.00000 0.00000 0.00001 0.00001 -0.82350 D35 1.22424 0.00000 0.00000 0.00001 0.00001 1.22424 D36 1.17167 0.00000 0.00000 0.00001 0.00001 1.17167 D37 -2.94038 0.00000 0.00000 0.00001 0.00001 -2.94038 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89264 D39 1.15748 -0.00000 0.00000 -0.00000 -0.00000 1.15747 D40 -0.92716 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12352 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12786 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92718 0.00000 0.00000 0.00003 0.00003 1.92721 D64 -1.24575 0.00000 0.00000 0.00003 0.00003 -1.24572 D65 -2.17266 0.00000 0.00000 0.00003 0.00003 -2.17263 D66 0.93759 0.00000 0.00000 0.00003 0.00003 0.93762 D67 -0.11052 0.00000 0.00000 0.00003 0.00003 -0.11049 D68 2.99974 0.00000 0.00000 0.00003 0.00003 2.99976 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00001 0.00001 3.13868 D87 -3.14054 -0.00000 0.00000 -0.00001 -0.00001 -3.14055 D88 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12051 0.00000 0.00000 0.00008 0.00008 -3.12043 D90 0.02140 0.00000 0.00000 0.00008 0.00008 0.02149 D91 0.01997 0.00000 0.00000 0.00009 0.00009 0.02006 D92 -3.12130 0.00000 0.00000 0.00009 0.00009 -3.12121 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14101 0.00000 0.00000 0.00001 0.00001 -3.14101 D102 0.00199 0.00000 0.00000 0.00001 0.00001 0.00200 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00027 D104 -3.13992 -0.00000 0.00000 0.00001 0.00001 -3.13991 D105 3.14126 -0.00000 0.00000 -0.00001 -0.00001 3.14125 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D107 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 0.00000 0.00000 -0.00001 -0.00001 3.13987 D112 -0.00100 0.00000 0.00000 -0.00001 -0.00001 -0.00101 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000466 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-1.091375D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713825 2.562435 2 9 0 -3.569246 -1.143924 1.731370 3 9 0 -7.010181 -1.112384 -1.438967 4 8 0 -0.873663 0.291226 -1.258035 5 7 0 -2.131435 2.040660 0.731649 6 7 0 1.550463 -1.017456 0.229485 7 7 0 -1.824161 2.743486 -0.381020 8 7 0 -3.485685 3.761345 0.752576 9 7 0 8.661895 0.927653 -1.670989 10 6 0 -1.561452 -0.209456 -0.138608 11 6 0 -0.886593 -1.561889 0.255950 12 6 0 -1.438681 0.801552 1.026211 13 6 0 -3.038260 -0.457424 -0.476339 14 6 0 -0.805205 -2.513078 -0.941154 15 6 0 0.478577 -1.382915 0.865918 16 6 0 -3.968997 -0.908045 0.461446 17 6 0 -3.519368 -0.241698 -1.770109 18 6 0 2.652339 -0.968176 1.054888 19 6 0 -5.304115 -1.135585 0.170135 20 6 0 -4.850936 -0.455936 -2.113835 21 6 0 -3.122918 2.659259 1.391406 22 6 0 2.404349 -1.315449 2.360726 23 6 0 -5.722305 -0.899859 -1.131270 24 6 0 3.949154 -0.565488 0.491115 25 6 0 -2.666596 3.762956 -0.325012 26 6 0 5.113472 -0.519808 1.274005 27 6 0 4.034943 -0.215283 -0.864996 28 6 0 6.325600 -0.137074 0.724135 29 6 0 5.242119 0.169067 -1.426785 30 6 0 6.397448 0.210584 -0.633496 31 6 0 7.645485 0.605787 -1.205332 32 1 0 -1.526754 -2.011919 1.020678 33 1 0 -0.380774 1.026745 1.183387 34 1 0 -1.859944 0.400852 1.947990 35 1 0 -0.152257 -2.099712 -1.711224 36 1 0 -1.796772 -2.677426 -1.370542 37 1 0 -0.403639 -3.479089 -0.624197 38 1 0 -1.072791 1.246418 -1.314482 39 1 0 -2.815691 0.097088 -2.521992 40 1 0 -5.988987 -1.483971 0.933956 41 1 0 -5.210758 -0.284971 -3.122147 42 1 0 -3.536248 2.282203 2.316534 43 1 0 3.087458 -1.360556 3.196796 44 1 0 -2.680983 4.529514 -1.087777 45 1 0 5.079915 -0.786180 2.325125 46 1 0 3.137013 -0.248929 -1.471391 47 1 0 7.218700 -0.105932 1.338981 48 1 0 5.296421 0.437860 -2.476421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436838 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610622 4.273449 6.297596 0.000000 5 N 5.075437 3.634324 6.201244 2.932806 0.000000 6 N 2.562361 5.336953 8.722235 3.130775 4.812547 7 N 5.930118 4.755992 6.548419 2.772395 1.351449 8 N 7.155977 5.002668 6.401420 4.786119 2.189792 9 N 9.352613 12.863448 15.805998 9.565691 11.113390 10 C 3.861238 2.898497 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369705 2.392980 3.841130 12 C 3.672141 2.970090 6.386069 2.407791 1.449849 13 C 5.017574 2.372173 4.139056 2.420126 2.919245 14 C 3.916339 4.081285 6.380556 2.822981 5.029282 15 C 1.749924 4.146202 7.840101 3.023654 4.307093 16 C 5.229519 1.352089 3.591953 3.738444 3.484897 17 C 6.259363 3.616193 3.612967 2.746995 3.659824 18 C 2.537978 6.260721 9.980201 4.400954 5.660571 19 C 6.536793 2.333944 2.345295 4.868713 4.524348 20 C 7.405314 4.111162 2.355570 4.136345 4.661058 21 C 5.958808 3.844344 6.111229 4.205504 1.342007 22 C 1.711966 6.009105 10.154422 5.140253 5.872878 23 C 7.497866 3.590255 1.341071 4.994405 5.001147 24 C 3.979086 7.641935 11.141425 5.201255 6.619927 25 C 7.072257 5.396383 6.623939 4.017218 2.090271 26 C 4.702264 8.717127 12.437618 6.550938 7.703169 27 C 4.977245 8.088707 11.096351 4.950297 6.757423 28 C 6.077375 9.996812 13.545232 7.479428 8.732928 29 C 6.294722 9.451880 12.319137 6.119329 7.907654 30 C 6.767011 10.332583 13.496798 7.298329 8.829192 31 C 8.191564 11.724158 14.757887 8.525116 10.069703 32 H 2.767123 2.330294 6.076758 3.305078 4.107623 33 H 3.270300 3.895953 7.443229 2.597012 2.072898 34 H 3.416107 2.314080 6.347149 3.356093 2.059650 35 H 4.385214 4.943763 6.933979 2.538187 5.198793 36 H 4.784480 3.887821 5.443682 3.110898 5.176055 37 H 3.821708 4.585058 7.064810 3.852006 5.940641 38 H 5.207886 4.606868 6.389996 0.977358 2.436843 39 H 6.469673 4.494334 4.497723 2.325242 3.851215 40 H 6.938362 2.570340 2.609920 5.841463 5.229212 41 H 8.361000 5.195092 2.599159 4.755766 5.453672 42 H 5.866405 3.475896 6.139643 4.881689 2.131596 43 H 2.446068 6.819539 11.113695 6.185822 6.699408 44 H 8.005388 6.397225 7.120133 4.610691 3.131567 45 H 4.432920 8.676896 12.666698 7.031709 7.907829 46 H 4.909955 7.485492 10.183916 4.052506 6.152409 47 H 6.775321 10.844868 14.532412 8.508147 9.612581 48 H 7.118625 9.940201 12.447170 6.290939 8.248256 6 7 8 9 10 6 N 0.000000 7 N 5.089743 0.000000 8 N 6.962280 2.254271 0.000000 9 N 7.613654 10.720011 12.706973 0.000000 10 C 3.236104 2.974499 4.501571 10.399906 0.000000 11 C 2.497268 4.452079 5.944639 10.054080 1.562109 12 C 3.588669 2.428991 3.609082 10.455259 1.547260 13 C 4.676345 3.424755 4.416835 11.842266 1.535094 14 C 3.025963 5.383630 7.030083 10.099370 2.553950 15 C 1.299056 4.887191 6.495508 8.873631 2.558866 16 C 5.525415 4.317841 4.703355 12.940499 2.577667 17 C 5.504849 3.703325 4.731747 12.237662 2.548779 18 C 1.377625 5.989767 7.754682 6.865810 4.444786 19 C 6.855853 5.240328 5.256030 14.237139 3.867889 20 C 6.839910 4.732897 5.278796 13.590697 3.844865 21 C 6.058777 2.198944 1.324499 12.298721 3.606750 22 C 2.315191 6.470890 7.940559 7.774518 4.816375 23 C 7.399908 5.388169 5.502560 14.509870 4.332982 24 C 2.454882 6.711266 8.606200 5.395748 5.557885 25 C 6.398702 1.323689 1.353553 11.755224 4.127486 26 C 3.746159 7.843401 9.620065 4.833160 6.829817 27 C 2.830903 6.581614 8.659674 4.833696 5.643342 28 C 4.880747 8.714218 10.557452 3.511202 7.934429 29 C 4.216562 7.592994 9.686518 3.511404 6.934786 30 C 5.074060 8.606636 10.592705 2.591969 7.985326 31 C 6.468609 9.742866 11.734304 1.163411 9.304311 32 H 3.329295 4.966596 6.102447 10.940509 2.143366 33 H 2.969573 2.734581 4.159821 9.482992 2.160987 34 H 4.073786 3.303558 3.919816 11.139284 2.194416 35 H 2.799444 5.293511 7.178721 9.319648 2.834081 36 H 4.064428 5.510552 6.986976 11.066643 2.768378 37 H 3.256827 6.387288 7.988641 10.134055 3.502403 38 H 3.793471 1.917582 4.052116 9.746426 1.934177 39 H 5.279786 3.545464 4.959684 11.539022 2.710647 40 H 7.586648 6.078350 5.814875 15.074814 4.730523 41 H 7.581826 5.306069 5.861913 14.000958 4.714302 42 H 6.412343 3.228129 2.153226 12.904644 4.016952 43 H 3.359316 7.332662 8.684140 7.746327 5.836293 44 H 7.099943 2.103223 2.150471 11.915302 4.961059 45 H 4.111232 8.212675 9.824581 5.633536 7.107063 46 H 2.449644 5.895481 8.055336 5.652302 4.883998 47 H 5.847287 9.635918 11.396646 3.494429 8.904215 48 H 4.844799 7.772342 9.929620 3.495001 7.274257 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527006 2.530085 0.000000 14 C 1.531157 3.906224 3.070554 0.000000 15 C 1.505916 2.910922 3.876381 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814839 4.491104 17 C 3.574818 3.638274 1.397084 3.634971 4.922863 18 C 3.676253 4.457489 5.915103 4.280831 2.221027 19 C 4.438874 4.407601 2.451923 4.834526 5.829650 20 C 4.749214 4.804649 2.442783 4.687745 6.175915 21 C 4.910041 2.533988 3.634467 6.129086 5.439308 22 C 3.914219 4.586012 6.197349 4.757937 2.438770 23 C 5.074128 5.089102 2.797995 5.178464 6.532461 24 C 4.942931 5.584255 7.054900 5.333707 3.585188 25 C 5.644457 3.479007 4.239415 6.575181 6.147390 26 C 6.174394 6.688655 8.337766 6.626522 4.732203 27 C 5.224115 5.879726 7.088011 5.358422 4.123975 28 C 7.366480 7.826643 9.445933 7.698504 5.979959 29 C 6.587026 7.144951 8.358261 6.633240 5.509671 30 C 7.549173 8.031736 9.460630 7.706568 6.310350 31 C 8.923592 9.356291 10.761239 9.011729 7.720724 32 H 1.094141 2.814855 2.634798 2.149553 2.107356 33 H 2.795893 1.092971 3.466942 4.150200 2.577932 34 H 2.768170 1.089816 2.828857 4.236816 3.133909 35 H 2.167550 4.191154 3.542748 1.090972 2.748347 36 H 2.172171 4.239805 2.696164 1.092973 3.443070 37 H 2.164153 4.703089 4.011677 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787451 3.751571 39 H 3.767039 3.870681 2.131130 3.654322 4.951822 40 H 5.147834 5.092879 3.427757 5.607735 6.468711 41 H 5.633868 5.711215 3.427796 5.397230 7.034108 42 H 5.103305 2.873508 3.943816 6.408263 5.626384 43 H 4.947948 5.465537 7.199444 5.796875 3.498536 44 H 6.490811 4.462057 5.036969 7.289591 6.982590 45 H 6.362580 6.833752 8.594245 6.948769 4.863917 46 H 4.571320 5.317753 6.258402 4.576964 3.717018 47 H 8.305933 8.710430 10.422292 8.681959 6.876316 48 H 7.049433 7.600152 8.617934 6.949455 6.139876 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648149 6.826298 0.000000 19 C 1.385344 2.783685 8.007245 0.000000 20 C 2.759401 1.391805 8.161025 2.425656 0.000000 21 C 3.782371 4.309049 6.828259 4.544223 4.997719 22 C 6.662791 7.301175 1.373794 8.015701 8.567358 23 C 2.368734 2.386257 8.655554 1.387120 1.386284 24 C 7.925614 7.810045 1.470282 9.276370 9.178200 25 C 4.912536 4.341979 7.251124 5.585461 5.076444 26 C 9.127005 9.158051 2.511219 10.493990 10.524779 27 C 8.142630 7.608386 2.482821 9.441211 8.976434 28 C 10.326768 10.156555 3.780605 11.685642 11.535628 29 C 9.464156 8.777827 3.762843 10.745945 10.135701 30 C 10.483960 9.991981 4.273869 11.806124 11.364937 31 C 11.830724 11.211206 5.702408 13.138357 12.574306 32 H 2.737851 3.859104 4.307597 3.969866 4.826638 33 H 4.140044 4.492534 3.632629 5.471896 5.749119 34 H 2.893290 4.121992 4.799226 4.169379 5.116496 35 H 4.550612 3.846182 4.098476 5.568724 4.994164 36 H 3.347455 3.009944 5.347788 4.129457 3.849080 37 H 4.527766 4.636980 4.296861 5.489776 5.580047 38 H 4.022890 2.899624 4.939123 5.077610 4.220350 39 H 3.352806 1.084095 6.620288 3.867722 2.148174 40 H 2.152978 3.867071 8.657551 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715684 4.803229 7.103191 4.406093 5.371590 43 H 7.581587 8.340992 2.220599 8.923553 9.593709 44 H 5.798803 4.892129 7.953611 6.368399 5.533191 45 H 9.239641 9.540182 2.745861 10.611039 10.882795 46 H 7.393624 6.663084 2.671014 8.644848 8.016415 47 H 11.250689 11.179936 4.655730 12.619322 12.558684 48 H 9.812773 8.870108 4.630147 11.038630 10.193096 21 22 23 24 25 21 C 0.000000 22 C 6.876668 0.000000 23 C 5.078191 8.854900 0.000000 24 C 7.824559 2.538565 9.812291 0.000000 25 C 2.091044 7.662758 5.632873 7.947933 0.000000 26 C 8.829404 3.025452 11.106028 1.403794 9.023767 27 C 8.036748 3.778159 9.784857 1.403225 7.812080 28 C 9.876195 4.409445 12.213779 2.425970 9.857511 29 C 9.171537 4.960037 11.020369 2.426864 8.756581 30 C 10.036613 5.219098 12.180692 2.803779 9.740194 31 C 11.265802 6.624003 13.452518 4.232337 10.820429 32 H 4.950260 4.211220 4.844605 5.688425 6.038153 33 H 3.198082 3.824776 6.131998 4.665053 3.871317 34 H 2.646751 4.615218 5.107986 6.066459 4.137748 35 H 6.410845 4.871558 5.727253 4.901603 6.527967 36 H 6.153635 5.781588 4.315878 6.398572 6.582419 37 H 7.009739 4.634210 5.932770 5.355353 7.593266 38 H 3.677087 5.671052 5.124261 5.635878 3.138826 39 H 4.687621 7.285946 3.372894 7.435116 4.276393 40 H 5.058653 8.515407 2.162745 9.990314 6.336681 41 H 5.779249 9.440002 2.145544 9.850805 5.539173 42 H 1.081145 6.945196 5.176071 8.214180 3.150664 43 H 7.614928 1.080595 9.826308 2.948790 8.471283 44 H 3.136799 8.480352 6.223313 8.509446 1.081494 45 H 8.945913 2.727645 11.342290 2.165852 9.366231 46 H 7.472609 4.044674 8.889708 2.147374 7.147816 47 H 10.705049 5.068024 13.198563 3.408811 10.745056 48 H 9.527852 5.902217 11.180843 3.410001 8.893507 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810520 6.141347 8.078518 7.520932 8.394569 33 H 5.708483 5.023650 6.822085 6.258237 7.064805 34 H 7.066145 6.560656 8.293993 7.866520 8.653600 35 H 6.255845 4.669028 7.193439 5.858973 7.028343 36 H 7.707167 6.350325 8.764360 7.592870 8.719466 37 H 6.542097 5.514655 7.633461 6.769622 7.737477 38 H 6.934672 5.331750 7.797834 6.407136 7.572395 39 H 8.812592 7.055097 9.703370 8.132218 9.405383 40 H 11.149433 10.262796 12.389803 11.594972 12.599690 41 H 11.223682 9.517488 12.161551 10.599200 11.882315 42 H 9.151819 8.583851 10.278360 9.774329 10.567525 43 H 2.916970 4.325221 4.254001 5.325393 5.300533 44 H 9.582651 8.225959 10.304301 9.050081 10.063669 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384748 3.251650 0.000000 34 H 10.016917 2.606221 1.778850 0.000000 35 H 8.269246 3.059450 4.266817 4.749616 0.000000 36 H 9.998149 2.496747 4.716831 4.526858 1.776020 37 H 9.045016 2.473780 4.854938 4.877593 1.774120 38 H 8.742463 4.034330 2.601249 3.460970 3.493046 39 H 10.555973 4.319696 4.530223 4.581098 3.546428 40 H 13.958598 4.494193 6.149632 4.650787 6.437665 41 H 13.028838 5.806654 6.602043 6.115929 5.556296 42 H 11.842510 4.914956 3.580114 2.546625 6.846561 43 H 6.634820 5.143027 4.667082 5.398043 5.927121 44 H 11.047415 6.969086 4.766397 5.189974 7.122483 45 H 4.580813 6.844860 5.865951 7.050740 6.737441 46 H 4.596482 5.573981 4.588029 6.089660 3.781827 47 H 2.676233 8.956398 7.684996 9.113150 8.222525 48 H 2.676185 8.049028 6.780230 8.413700 6.059117 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990469 4.822310 0.000000 39 H 3.172059 4.712606 2.411792 0.000000 40 H 4.930488 6.132247 6.056359 4.951074 0.000000 41 H 4.521865 6.288922 4.768183 2.498500 4.300606 42 H 6.420142 7.187045 4.508409 5.357729 4.702289 43 H 6.815455 5.592489 6.667505 8.347241 9.355081 44 H 7.266482 8.339000 3.662840 4.660635 7.154879 45 H 8.032658 6.783777 7.431958 9.306734 11.177784 46 H 5.500000 4.867020 4.470249 6.054599 9.518135 47 H 9.758731 8.563428 8.810139 10.753480 13.285557 48 H 7.825687 7.159882 6.524625 8.119395 11.945064 41 42 43 44 45 41 H 0.000000 42 H 6.242885 0.000000 43 H 10.485529 7.610390 0.000000 44 H 5.806693 4.167878 9.291147 0.000000 45 H 11.654267 9.146219 2.249356 10.006800 0.000000 46 H 8.509499 8.080062 4.798973 7.538551 4.298493 47 H 13.207011 11.060185 4.700288 11.197331 2.451452 48 H 10.551790 10.217145 6.348166 9.072428 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478873 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741415 0.0622868 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2532592196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3487. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3389 443. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2148. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2539 997. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000534 -0.000003144 -0.000002150 2 9 0.000000302 -0.000002317 -0.000000746 3 9 -0.000000175 0.000001435 -0.000000240 4 8 -0.000000217 0.000001513 0.000000610 5 7 -0.000000158 -0.000000893 0.000003045 6 7 0.000000047 -0.000000237 -0.000001425 7 7 -0.000000081 0.000000334 0.000003751 8 7 -0.000000086 -0.000001208 0.000005454 9 7 -0.000000302 0.000002389 0.000000006 10 6 -0.000000060 0.000000076 0.000000113 11 6 0.000000100 -0.000000390 -0.000001725 12 6 0.000000123 -0.000001362 0.000001297 13 6 -0.000000081 0.000000405 0.000000003 14 6 -0.000000033 0.000001097 -0.000002862 15 6 0.000000058 -0.000001066 -0.000001616 16 6 0.000000137 -0.000000741 -0.000000540 17 6 -0.000000192 0.000002002 0.000000405 18 6 0.000000279 -0.000001239 -0.000001314 19 6 0.000000071 -0.000000472 -0.000000517 20 6 -0.000000271 0.000002370 0.000000238 21 6 0.000000115 -0.000001933 0.000003791 22 6 0.000000375 -0.000002805 -0.000001797 23 6 -0.000000150 0.000001080 -0.000000080 24 6 0.000000096 -0.000000444 -0.000001172 25 6 -0.000000171 0.000000233 0.000004992 26 6 0.000000270 -0.000001342 -0.000001255 27 6 -0.000000105 0.000001220 -0.000000769 28 6 0.000000086 -0.000000597 -0.000001037 29 6 -0.000000136 0.000001940 -0.000000405 30 6 -0.000000082 0.000001040 -0.000000558 31 6 -0.000000241 0.000001799 -0.000000251 32 1 0.000000256 -0.000001346 -0.000002125 33 1 0.000000128 -0.000001500 0.000001430 34 1 0.000000278 -0.000002487 0.000000858 35 1 -0.000000164 0.000002068 -0.000002436 36 1 -0.000000072 0.000001581 -0.000002910 37 1 0.000000065 0.000000715 -0.000004105 38 1 -0.000000234 0.000001548 0.000001785 39 1 -0.000000376 0.000002960 0.000000647 40 1 0.000000210 -0.000001441 -0.000000841 41 1 -0.000000454 0.000003586 0.000000510 42 1 0.000000255 -0.000002999 0.000003374 43 1 0.000000485 -0.000003802 -0.000002053 44 1 -0.000000366 0.000001239 0.000006044 45 1 0.000000366 -0.000002642 -0.000001577 46 1 -0.000000222 0.000001889 -0.000000673 47 1 0.000000179 -0.000001338 -0.000001063 48 1 -0.000000384 0.000003228 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006044 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000042 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= -1.05D-11 DEPred=-1.09D-11 R= 9.58D-01 Trust test= 9.58D-01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-4.14367779D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23156 0.76844 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 -0.00000 0.00000 2.53426 R5 2.65697 0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 0.00000 -0.00000 0.00000 0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 0.00000 -0.00000 2.53603 R10 2.45486 0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 0.00000 2.65279 R41 2.65171 0.00000 -0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 -0.00000 0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04852 0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 -0.00000 0.00000 1.56321 A2 1.86956 0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 -0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 -0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 -0.00000 1.85446 A18 1.92018 0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 -0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 0.00000 1.94532 A26 1.90527 0.00000 -0.00000 0.00000 -0.00000 1.90527 A27 2.14809 0.00000 -0.00000 0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89932 -0.00000 -0.00000 0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 0.00000 0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 0.00000 0.00000 2.12927 A63 2.12542 0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 0.00000 -0.00000 0.00000 0.00000 2.10215 A71 2.07100 0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09830 0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14046 -0.00000 0.00001 -0.00000 0.00001 3.14047 D5 -2.80481 0.00000 -0.00000 0.00000 -0.00000 -2.80481 D6 -0.72555 -0.00000 -0.00000 0.00000 -0.00000 -0.72556 D7 1.39688 -0.00000 -0.00000 0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 0.00000 -0.00000 2.12778 D14 -2.06823 0.00000 -0.00000 0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 0.00000 -0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 0.00000 -0.00000 0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 -0.00000 0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 -0.00000 -0.00001 0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00001 0.00000 -0.00000 -0.92453 D31 1.24660 0.00000 -0.00001 0.00000 -0.00000 1.24660 D32 -2.98884 -0.00000 -0.00001 0.00000 -0.00000 -2.98885 D33 -2.99463 -0.00000 -0.00001 0.00000 -0.00000 -2.99463 D34 -0.82350 0.00000 -0.00000 0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00001 0.00000 -0.00000 1.22424 D36 1.17167 -0.00000 -0.00001 0.00000 -0.00000 1.17167 D37 -2.94038 0.00000 -0.00000 0.00000 -0.00000 -2.94038 D38 -0.89264 -0.00000 -0.00001 0.00000 -0.00000 -0.89264 D39 1.15747 0.00000 0.00000 -0.00000 0.00000 1.15747 D40 -0.92716 -0.00000 0.00000 -0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 -0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 0.00000 -3.07503 D43 1.12352 0.00000 0.00000 -0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 0.00000 -0.00000 -2.01309 D52 -0.98932 0.00000 -0.00000 0.00000 -0.00000 -0.98932 D53 2.15723 0.00000 -0.00000 0.00000 -0.00000 2.15723 D54 1.12786 -0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 -0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06324 -0.00000 -0.00000 0.00000 -0.00000 -3.06324 D57 -1.07253 0.00000 -0.00000 0.00000 -0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 -0.00000 0.00000 -0.00000 -1.02574 D63 1.92721 -0.00000 -0.00002 0.00000 -0.00002 1.92719 D64 -1.24572 -0.00000 -0.00002 0.00000 -0.00002 -1.24574 D65 -2.17263 -0.00000 -0.00002 0.00000 -0.00002 -2.17265 D66 0.93762 -0.00000 -0.00002 0.00000 -0.00002 0.93760 D67 -0.11049 -0.00000 -0.00002 0.00000 -0.00002 -0.11051 D68 2.99976 -0.00000 -0.00002 0.00000 -0.00002 2.99975 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 -0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13868 0.00000 -0.00001 -0.00000 -0.00001 3.13867 D87 -3.14055 0.00000 0.00001 -0.00000 0.00001 -3.14054 D88 -0.00185 0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12043 -0.00000 -0.00006 -0.00000 -0.00007 -3.12049 D90 0.02149 -0.00000 -0.00006 -0.00000 -0.00007 0.02142 D91 0.02006 -0.00000 -0.00007 -0.00000 -0.00007 0.01999 D92 -3.12121 -0.00000 -0.00007 -0.00000 -0.00007 -3.12128 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D102 0.00200 -0.00000 -0.00001 0.00000 -0.00001 0.00199 D103 0.00027 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13991 -0.00000 -0.00001 -0.00000 -0.00001 -3.13992 D105 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13987 -0.00000 0.00001 0.00000 0.00001 3.13988 D112 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000342 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-4.316005D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713803 2.562428 2 9 0 -3.569247 -1.143947 1.731358 3 9 0 -7.010177 -1.112386 -1.438986 4 8 0 -0.873666 0.291252 -1.258024 5 7 0 -2.131453 2.040656 0.731677 6 7 0 1.550468 -1.017451 0.229476 7 7 0 -1.824181 2.743497 -0.380983 8 7 0 -3.485715 3.761332 0.752620 9 7 0 8.661920 0.927592 -1.671000 10 6 0 -1.561454 -0.209446 -0.138604 11 6 0 -0.886589 -1.561880 0.255939 12 6 0 -1.438692 0.801550 1.026226 13 6 0 -3.038261 -0.457418 -0.476341 14 6 0 -0.805197 -2.513057 -0.941173 15 6 0 0.478580 -1.382905 0.865909 16 6 0 -3.968997 -0.908055 0.461436 17 6 0 -3.519367 -0.241678 -1.770110 18 6 0 2.652342 -0.968164 1.054881 19 6 0 -5.304113 -1.135598 0.170119 20 6 0 -4.850934 -0.455919 -2.113841 21 6 0 -3.122943 2.659241 1.391437 22 6 0 2.404349 -1.315428 2.360721 23 6 0 -5.722302 -0.899859 -1.131283 24 6 0 3.949161 -0.565487 0.491108 25 6 0 -2.666623 3.762960 -0.324966 26 6 0 5.113460 -0.519726 1.274020 27 6 0 4.034971 -0.215374 -0.865026 28 6 0 6.325593 -0.137009 0.724150 29 6 0 5.242152 0.168960 -1.426815 30 6 0 6.397463 0.210554 -0.633505 31 6 0 7.645505 0.605740 -1.205342 32 1 0 -1.526748 -2.011920 1.020664 33 1 0 -0.380786 1.026748 1.183406 34 1 0 -1.859954 0.400837 1.948000 35 1 0 -0.152253 -2.099680 -1.711240 36 1 0 -1.796764 -2.677406 -1.370562 37 1 0 -0.403626 -3.479069 -0.624226 38 1 0 -1.072799 1.246443 -1.314462 39 1 0 -2.815691 0.097120 -2.521987 40 1 0 -5.988985 -1.483998 0.933935 41 1 0 -5.210755 -0.284943 -3.122151 42 1 0 -3.536272 2.282171 2.316560 43 1 0 3.087457 -1.360536 3.196792 44 1 0 -2.681014 4.529527 -1.087722 45 1 0 5.079885 -0.786018 2.325160 46 1 0 3.137055 -0.249079 -1.471438 47 1 0 7.218678 -0.105803 1.339013 48 1 0 5.296472 0.437679 -2.476470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610611 4.273448 6.297596 0.000000 5 N 5.075417 3.634324 6.201241 2.932806 0.000000 6 N 2.562361 5.336959 8.722237 3.130780 4.812564 7 N 5.930098 4.755992 6.548416 2.772397 1.351449 8 N 7.155956 5.002666 6.401413 4.786120 2.189792 9 N 9.352613 12.863466 15.806010 9.565713 11.113445 10 C 3.861228 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672122 2.970090 6.386068 2.407791 1.449849 13 C 5.017568 2.372173 4.139056 2.420126 2.919244 14 C 3.916348 4.081281 6.380553 2.822983 5.029282 15 C 1.749924 4.146204 7.840102 3.023651 4.307094 16 C 5.229516 1.352089 3.591953 3.738444 3.484896 17 C 6.259358 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260726 9.980202 4.400953 5.660579 19 C 6.536791 2.333944 2.345295 4.868713 4.524347 20 C 7.405310 4.111162 2.355570 4.136345 4.661055 21 C 5.958787 3.844343 6.111224 4.205504 1.342007 22 C 1.711966 6.009106 10.154422 5.140245 5.872869 23 C 7.497864 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641943 11.141429 5.201261 6.619948 25 C 7.072236 5.396382 6.623934 4.017219 2.090271 26 C 4.702262 8.717122 12.437613 6.550924 7.703146 27 C 4.977246 8.088733 11.096367 4.950337 6.757509 28 C 6.077374 9.996812 13.545230 7.479421 8.732921 29 C 6.294723 9.451907 12.319154 6.119369 7.907743 30 C 6.767011 10.332597 13.496806 7.298346 8.829236 31 C 8.191564 11.724175 14.757898 8.525136 10.069754 32 H 2.767124 2.330293 6.076761 3.305078 4.107622 33 H 3.270278 3.895954 7.443229 2.597011 2.072897 34 H 3.416089 2.314082 6.347149 3.356093 2.059650 35 H 4.385221 4.943759 6.933974 2.538188 5.198794 36 H 4.784488 3.887814 5.443679 3.110901 5.176054 37 H 3.821724 4.585054 7.064809 3.852007 5.940642 38 H 5.207871 4.606869 6.389995 0.977358 2.436843 39 H 6.469667 4.494334 4.497723 2.325242 3.851213 40 H 6.938361 2.570340 2.609920 5.841463 5.229211 41 H 8.360997 5.195092 2.599159 4.755766 5.453669 42 H 5.866385 3.475894 6.139638 4.881689 2.131596 43 H 2.446067 6.819540 11.113695 6.185813 6.699397 44 H 8.005367 6.397225 7.120128 4.610693 3.131567 45 H 4.432918 8.676877 12.666684 7.031677 7.907760 46 H 4.909958 7.485532 10.183942 4.052578 6.152543 47 H 6.775319 10.844861 14.532405 8.508130 9.612549 48 H 7.118627 9.940238 12.447196 6.290997 8.248382 6 7 8 9 10 6 N 0.000000 7 N 5.089759 0.000000 8 N 6.962297 2.254271 0.000000 9 N 7.613655 10.720073 12.707047 0.000000 10 C 3.236111 2.974499 4.501570 10.399927 0.000000 11 C 2.497268 4.452080 5.944639 10.054083 1.562109 12 C 3.588684 2.428991 3.609082 10.455299 1.547260 13 C 4.676350 3.424754 4.416833 11.842284 1.535094 14 C 3.025957 5.383632 7.030082 10.099357 2.553951 15 C 1.299056 4.887192 6.495509 8.873632 2.558866 16 C 5.525420 4.317840 4.703352 12.940516 2.577667 17 C 5.504852 3.703323 4.731743 12.237678 2.548779 18 C 1.377625 5.989774 7.754691 6.865810 4.444788 19 C 6.855856 5.240327 5.256025 14.237154 3.867889 20 C 6.839912 4.732895 5.278790 13.590711 3.844864 21 C 6.058794 2.198944 1.324499 12.298785 3.606749 22 C 2.315191 6.470880 7.940550 7.774517 4.816370 23 C 7.399910 5.388166 5.502555 14.509883 4.332982 24 C 2.454883 6.711288 8.606226 5.395748 5.557893 25 C 6.398718 1.323689 1.353553 11.755297 4.127486 26 C 3.746160 7.843375 9.620038 4.833160 6.829807 27 C 2.830904 6.581708 8.659774 4.833696 5.643377 28 C 4.880748 8.714209 10.557444 3.511202 7.934426 29 C 4.216563 7.593094 9.686627 3.511404 6.934821 30 C 5.074061 8.606683 10.592760 2.591969 7.985343 31 C 6.468611 9.742922 11.734370 1.163411 9.304330 32 H 3.329295 4.966596 6.102445 10.940509 2.143366 33 H 2.969592 2.734580 4.159821 9.483037 2.160987 34 H 4.073800 3.303558 3.919816 11.139321 2.194416 35 H 2.799438 5.293514 7.178721 9.319637 2.834082 36 H 4.064423 5.510554 6.986973 11.066632 2.768378 37 H 3.256816 6.387290 7.988640 10.134028 3.502403 38 H 3.793480 1.917583 4.052117 9.746462 1.934177 39 H 5.279788 3.545462 4.959680 11.539038 2.710647 40 H 7.586651 6.078348 5.814871 15.074829 4.730523 41 H 7.581827 5.306066 5.861907 14.000970 4.714302 42 H 6.412359 3.228129 2.153226 12.904705 4.016951 43 H 3.359316 7.332649 8.684129 7.746325 5.836287 44 H 7.099959 2.103223 2.150471 11.915381 4.961059 45 H 4.111233 8.212601 9.824499 5.633536 7.107035 46 H 2.449646 5.895631 8.055490 5.652301 4.884057 47 H 5.847288 9.635881 11.396605 3.494429 8.904202 48 H 4.844801 7.772487 9.929778 3.495001 7.274307 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814836 4.491105 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457496 5.915105 4.280830 2.221027 19 C 4.438874 4.407601 2.451923 4.834522 5.829651 20 C 4.749214 4.804648 2.442783 4.687744 6.175916 21 C 4.910040 2.533988 3.634464 6.129084 5.439309 22 C 3.914219 4.586005 6.197347 4.757941 2.438770 23 C 5.074129 5.089101 2.797995 5.178462 6.532461 24 C 4.942932 5.584272 7.054906 5.333702 3.585188 25 C 5.644457 3.479007 4.239413 6.575181 6.147391 26 C 6.174395 6.688637 8.337758 6.626534 4.732203 27 C 5.224117 5.879793 7.088038 5.358393 4.123977 28 C 7.366481 7.826638 9.445930 7.698511 5.979959 29 C 6.587028 7.145017 8.358289 6.633212 5.509672 30 C 7.549175 8.031769 9.460644 7.706558 6.310351 31 C 8.923594 9.356328 10.761255 9.011717 7.720725 32 H 1.094141 2.814853 2.634800 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150202 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133911 35 H 2.167550 4.191155 3.542745 1.090972 2.748348 36 H 2.172171 4.239805 2.696162 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787452 3.751569 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147834 5.092879 3.427757 5.607731 6.468713 41 H 5.633869 5.711213 3.427796 5.397230 7.034108 42 H 5.103304 2.873507 3.943813 6.408261 5.626385 43 H 4.947948 5.465528 7.199441 5.796880 3.498536 44 H 6.490811 4.462057 5.036967 7.289592 6.982590 45 H 6.362581 6.833699 8.594223 6.948797 4.863917 46 H 4.571322 5.317858 6.258446 4.576913 3.717021 47 H 8.305935 8.710406 10.422281 8.681975 6.876317 48 H 7.049435 7.600244 8.617975 6.949413 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648152 6.826298 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782368 4.309045 6.828268 4.544219 4.997715 22 C 6.662790 7.301172 1.373794 8.015701 8.567356 23 C 2.368734 2.386257 8.655555 1.387120 1.386284 24 C 7.925620 7.810049 1.470282 9.276375 9.178204 25 C 4.912534 4.341975 7.251132 5.585458 5.076439 26 C 9.127000 9.158042 2.511219 10.493986 10.524772 27 C 8.142655 7.608410 2.482821 9.441231 8.976453 28 C 10.326767 10.156551 3.780605 11.685641 11.535625 29 C 9.464182 8.777852 3.762843 10.745966 10.135722 30 C 10.483973 9.991992 4.273869 11.806135 11.364947 31 C 11.830739 11.211219 5.702408 13.138370 12.574318 32 H 2.737852 3.859107 4.307596 3.969869 4.826642 33 H 4.140044 4.492533 3.632638 5.471896 5.749118 34 H 2.893291 4.121992 4.799234 4.169379 5.116496 35 H 4.550608 3.846179 4.098476 5.568719 4.994161 36 H 3.347449 3.009945 5.347787 4.129451 3.849080 37 H 4.527764 4.636980 4.296858 5.489773 5.580047 38 H 4.022890 2.899624 4.939124 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867723 2.148174 40 H 2.152978 3.867071 8.657554 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715680 4.803226 7.103201 4.406089 5.371585 43 H 7.581587 8.340988 2.220599 8.923553 9.593706 44 H 5.798801 4.892126 7.953619 6.368396 5.533186 45 H 9.239622 9.540161 2.745860 10.611023 10.882777 46 H 7.393662 6.663123 2.671015 8.644880 8.016447 47 H 11.250681 11.179925 4.655730 12.619314 12.558674 48 H 9.812809 8.870146 4.630147 11.038661 10.193128 21 22 23 24 25 21 C 0.000000 22 C 6.876660 0.000000 23 C 5.078186 8.854899 0.000000 24 C 7.824583 2.538564 9.812295 0.000000 25 C 2.091044 7.662748 5.632868 7.947957 0.000000 26 C 8.829380 3.025450 11.106022 1.403794 9.023739 27 C 8.036838 3.778160 9.784876 1.403225 7.812182 28 C 9.876189 4.409444 12.213777 2.425971 9.857502 29 C 9.171633 4.960037 11.020389 2.426864 8.756691 30 C 10.036662 5.219097 12.180702 2.803779 9.740249 31 C 11.265860 6.624003 13.452530 4.232337 10.820494 32 H 4.950258 4.211220 4.844608 5.688424 6.038152 33 H 3.198082 3.824766 6.131997 4.665075 3.871317 34 H 2.646750 4.615213 5.107986 6.066476 4.137748 35 H 6.410845 4.871563 5.727248 4.901599 6.527968 36 H 6.153632 5.781592 4.315875 6.398568 6.582419 37 H 7.009738 4.634218 5.932768 5.355342 7.593267 38 H 3.677088 5.671042 5.124261 5.635889 3.138827 39 H 4.687617 7.285941 3.372894 7.435119 4.276390 40 H 5.058649 8.515409 2.162745 9.990320 6.336678 41 H 5.779244 9.440000 2.145544 9.850807 5.539167 42 H 1.081145 6.945189 5.176066 8.214203 3.150664 43 H 7.614918 1.080595 9.826307 2.948789 8.471271 44 H 3.136799 8.480341 6.223308 8.509470 1.081494 45 H 8.945838 2.727642 11.342274 2.165853 9.366150 46 H 7.472747 4.044676 8.889737 2.147374 7.147975 47 H 10.705014 5.068022 13.198555 3.408811 10.745014 48 H 9.527990 5.902218 11.180873 3.410001 8.893669 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520931 8.394569 33 H 5.708462 5.023729 6.822079 6.258314 7.064843 34 H 7.066130 6.560715 8.293990 7.866579 8.653630 35 H 6.255858 4.668997 7.193447 5.858944 7.028334 36 H 7.707178 6.350300 8.764367 7.592846 8.719457 37 H 6.542117 5.514602 7.633471 6.769570 7.737456 38 H 6.934652 5.331812 7.797825 6.407199 7.572423 39 H 8.812582 7.055122 9.703365 8.132244 9.405394 40 H 11.149429 10.262815 12.389803 11.594993 12.599701 41 H 11.223674 9.517505 12.161547 10.599220 11.882323 42 H 9.151797 8.583936 10.278355 9.774419 10.567572 43 H 2.916967 4.325221 4.253998 5.325393 5.300531 44 H 9.582620 8.226065 10.304291 9.050199 10.063726 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384791 3.251648 0.000000 34 H 10.016951 2.606219 1.778850 0.000000 35 H 8.269235 3.059450 4.266820 4.749617 0.000000 36 H 9.998139 2.496746 4.716832 4.526856 1.776020 37 H 9.044991 2.473780 4.854940 4.877592 1.774120 38 H 8.742496 4.034329 2.601248 3.460971 3.493048 39 H 10.555987 4.319699 4.530221 4.581098 3.546427 40 H 13.958611 4.494195 6.149632 4.650787 6.437660 41 H 13.028848 5.806658 6.602042 6.115929 5.556293 42 H 11.842565 4.914952 3.580114 2.546625 6.846560 43 H 6.634819 5.143026 4.667072 5.398036 5.927126 44 H 11.047486 6.969086 4.766396 5.189974 7.122486 45 H 4.580812 6.844862 5.865889 7.050691 6.737469 46 H 4.596481 5.573979 4.588152 6.089750 3.781769 47 H 2.676233 8.956400 7.684968 9.113128 8.222542 48 H 2.676185 8.049025 6.780336 8.413782 6.059073 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990472 4.822311 0.000000 39 H 3.172063 4.712609 2.411790 0.000000 40 H 4.930481 6.132243 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300606 42 H 6.420137 7.187043 4.508409 5.357725 4.702285 43 H 6.815459 5.592497 6.667494 8.347236 9.355082 44 H 7.266483 8.339001 3.662841 4.660632 7.154877 45 H 8.032684 6.783826 7.431908 9.306711 11.177771 46 H 5.499956 4.866932 4.470358 6.054642 9.518165 47 H 9.758746 8.563454 8.810113 10.753467 13.285551 48 H 7.825649 7.159808 6.524720 8.119436 11.945093 41 42 43 44 45 41 H 0.000000 42 H 6.242880 0.000000 43 H 10.485526 7.610382 0.000000 44 H 5.806687 4.167878 9.291133 0.000000 45 H 11.654250 9.146148 2.249351 10.006715 0.000000 46 H 8.509528 8.080189 4.798975 7.538717 4.298494 47 H 13.207001 11.060152 4.700285 11.197287 2.451451 48 H 10.551820 10.217272 6.348166 9.072603 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741422 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2525953061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 1345 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 1345 325. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000501 -0.000003124 -0.000002127 2 9 0.000000296 -0.000002303 -0.000000807 3 9 -0.000000184 0.000001431 -0.000000238 4 8 -0.000000213 0.000001523 0.000000615 5 7 0.000000116 -0.000000997 0.000002794 6 7 0.000000045 -0.000000218 -0.000001398 7 7 -0.000000267 0.000000320 0.000003901 8 7 -0.000000091 -0.000000961 0.000005159 9 7 -0.000000296 0.000002415 0.000000002 10 6 -0.000000032 0.000000089 0.000000081 11 6 0.000000125 -0.000000384 -0.000001667 12 6 0.000000076 -0.000001287 0.000001318 13 6 -0.000000067 0.000000403 0.000000020 14 6 -0.000000040 0.000001089 -0.000002836 15 6 0.000000094 -0.000001091 -0.000001637 16 6 0.000000167 -0.000000765 -0.000000424 17 6 -0.000000237 0.000001995 0.000000351 18 6 0.000000265 -0.000001226 -0.000001347 19 6 0.000000067 -0.000000468 -0.000000506 20 6 -0.000000270 0.000002364 0.000000248 21 6 0.000000151 -0.000001982 0.000003845 22 6 0.000000379 -0.000002820 -0.000001842 23 6 -0.000000126 0.000001106 -0.000000148 24 6 0.000000086 -0.000000454 -0.000001159 25 6 -0.000000185 0.000000203 0.000005126 26 6 0.000000261 -0.000001366 -0.000001262 27 6 -0.000000116 0.000001224 -0.000000740 28 6 0.000000115 -0.000000642 -0.000001013 29 6 -0.000000198 0.000001983 -0.000000441 30 6 -0.000000105 0.000001023 -0.000000509 31 6 -0.000000187 0.000001800 -0.000000266 32 1 0.000000238 -0.000001340 -0.000002145 33 1 0.000000114 -0.000001506 0.000001432 34 1 0.000000267 -0.000002506 0.000000884 35 1 -0.000000149 0.000002075 -0.000002455 36 1 -0.000000086 0.000001577 -0.000002919 37 1 0.000000066 0.000000716 -0.000004104 38 1 -0.000000235 0.000001524 0.000001788 39 1 -0.000000381 0.000002947 0.000000645 40 1 0.000000197 -0.000001439 -0.000000833 41 1 -0.000000443 0.000003579 0.000000527 42 1 0.000000203 -0.000003045 0.000003491 43 1 0.000000499 -0.000003814 -0.000002043 44 1 -0.000000368 0.000001194 0.000006084 45 1 0.000000365 -0.000002668 -0.000001597 46 1 -0.000000225 0.000001925 -0.000000660 47 1 0.000000187 -0.000001358 -0.000001075 48 1 -0.000000383 0.000003258 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000024 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= -3.37D-11 DEPred=-4.32D-11 R= 7.80D-01 Trust test= 7.80D-01 RLast= 1.47D-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 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-7.92019451D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72285 0.27715 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 -0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 -0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 -0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 -0.00000 0.00000 0.00000 1.56321 A2 1.86956 0.00000 -0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 -0.00000 0.00000 -0.00000 1.92018 A19 1.89867 0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 -0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 -0.00000 0.00000 0.00000 1.94532 A26 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90527 A27 2.14809 -0.00000 0.00000 -0.00000 0.00000 2.14809 A28 2.10608 0.00000 -0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 -0.00000 0.00000 -0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 0.00000 -0.00000 0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 0.00000 -0.00000 0.00000 2.13459 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 0.00000 -0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 -0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 -0.00000 0.00000 2.09829 A75 2.09139 0.00000 -0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 -0.00000 0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 -0.00000 0.00000 -0.72556 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 0.00000 0.00000 -0.00000 -0.00000 -0.01046 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 -0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92453 0.00000 0.00000 -0.00000 -0.00000 -0.92453 D31 1.24660 -0.00000 0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 0.00000 0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99463 0.00000 0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00000 -0.00000 -0.82350 D35 1.22424 0.00000 0.00000 -0.00000 -0.00000 1.22424 D36 1.17167 -0.00000 0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00000 -0.00000 -2.94038 D38 -0.89264 0.00000 0.00000 -0.00000 -0.00000 -0.89264 D39 1.15747 -0.00000 -0.00000 0.00000 -0.00000 1.15747 D40 -0.92716 -0.00000 -0.00000 0.00000 -0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 0.00000 -0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 0.00000 -0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98932 D53 2.15723 -0.00000 0.00000 -0.00000 0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 0.00000 0.00001 -0.00000 0.00000 1.92720 D64 -1.24574 0.00000 0.00000 -0.00000 -0.00000 -1.24574 D65 -2.17265 0.00000 0.00001 -0.00000 0.00000 -2.17265 D66 0.93760 0.00000 0.00000 -0.00000 0.00000 0.93760 D67 -0.11051 0.00000 0.00001 -0.00000 0.00000 -0.11051 D68 2.99975 -0.00000 0.00000 -0.00000 0.00000 2.99975 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13868 D87 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12049 0.00000 0.00002 0.00000 0.00002 -3.12047 D90 0.02142 0.00000 0.00002 0.00000 0.00002 0.02144 D91 0.01999 0.00000 0.00002 0.00000 0.00002 0.02001 D92 -3.12128 0.00000 0.00002 0.00000 0.00002 -3.12126 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 0.00000 -3.14101 D102 0.00199 0.00000 0.00000 -0.00000 0.00000 0.00200 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13991 D105 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00063 0.00000 -0.00000 0.00000 -0.00000 0.00063 D107 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.537128D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713798 2.562433 2 9 0 -3.569248 -1.143945 1.731359 3 9 0 -7.010175 -1.112393 -1.438988 4 8 0 -0.873665 0.291252 -1.258023 5 7 0 -2.131455 2.040658 0.731673 6 7 0 1.550468 -1.017449 0.229479 7 7 0 -1.824182 2.743497 -0.380988 8 7 0 -3.485718 3.761333 0.752611 9 7 0 8.661918 0.927592 -1.671003 10 6 0 -1.561454 -0.209445 -0.138603 11 6 0 -0.886588 -1.561878 0.255944 12 6 0 -1.438694 0.801553 1.026226 13 6 0 -3.038260 -0.457419 -0.476341 14 6 0 -0.805197 -2.513057 -0.941167 15 6 0 0.478580 -1.382901 0.865913 16 6 0 -3.968997 -0.908055 0.461437 17 6 0 -3.519365 -0.241682 -1.770111 18 6 0 2.652343 -0.968163 1.054884 19 6 0 -5.304113 -1.135600 0.170119 20 6 0 -4.850932 -0.455925 -2.113842 21 6 0 -3.122946 2.659243 1.391431 22 6 0 2.404350 -1.315425 2.360724 23 6 0 -5.722300 -0.899863 -1.131284 24 6 0 3.949161 -0.565487 0.491109 25 6 0 -2.666625 3.762960 -0.324974 26 6 0 5.113467 -0.519750 1.274014 27 6 0 4.034966 -0.215352 -0.865019 28 6 0 6.325599 -0.137032 0.724143 29 6 0 5.242147 0.168983 -1.426810 30 6 0 6.397463 0.210554 -0.633506 31 6 0 7.645504 0.605740 -1.205344 32 1 0 -1.526748 -2.011916 1.020669 33 1 0 -0.380788 1.026752 1.183406 34 1 0 -1.859957 0.400842 1.947999 35 1 0 -0.152253 -2.099682 -1.711234 36 1 0 -1.796764 -2.677408 -1.370555 37 1 0 -0.403625 -3.479069 -0.624217 38 1 0 -1.072798 1.246443 -1.314463 39 1 0 -2.815689 0.097116 -2.521987 40 1 0 -5.988985 -1.483999 0.933935 41 1 0 -5.210752 -0.284950 -3.122153 42 1 0 -3.536277 2.282175 2.316554 43 1 0 3.087458 -1.360530 3.196795 44 1 0 -2.681015 4.529526 -1.087731 45 1 0 5.079896 -0.786063 2.325149 46 1 0 3.137046 -0.249040 -1.471426 47 1 0 7.218688 -0.105846 1.339001 48 1 0 5.296462 0.437720 -2.476460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610611 4.273448 6.297596 0.000000 5 N 5.075419 3.634325 6.201242 2.932806 0.000000 6 N 2.562361 5.336959 8.722236 3.130780 4.812565 7 N 5.930099 4.755993 6.548418 2.772396 1.351449 8 N 7.155959 5.002666 6.401414 4.786119 2.189792 9 N 9.352613 12.863466 15.806007 9.565711 11.113446 10 C 3.861229 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672124 2.970090 6.386068 2.407791 1.449849 13 C 5.017569 2.372172 4.139056 2.420126 2.919244 14 C 3.916347 4.081279 6.380552 2.822983 5.029282 15 C 1.749924 4.146204 7.840102 3.023651 4.307095 16 C 5.229517 1.352089 3.591953 3.738444 3.484896 17 C 6.259359 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260727 9.980203 4.400954 5.660582 19 C 6.536793 2.333944 2.345295 4.868713 4.524347 20 C 7.405311 4.111162 2.355570 4.136345 4.661055 21 C 5.958790 3.844343 6.111224 4.205503 1.342007 22 C 1.711966 6.009108 10.154423 5.140246 5.872872 23 C 7.497865 3.590255 1.341071 4.994405 5.001145 24 C 3.979086 7.641944 11.141428 5.201261 6.619952 25 C 7.072238 5.396382 6.623935 4.017219 2.090271 26 C 4.702263 8.717128 12.437616 6.550930 7.703163 27 C 4.977246 8.088729 11.096363 4.950329 6.757497 28 C 6.077375 9.996817 13.545232 7.479426 8.732935 29 C 6.294723 9.451904 12.319150 6.119362 7.907732 30 C 6.767011 10.332598 13.496805 7.298345 8.829238 31 C 8.191564 11.724175 14.757896 8.525134 10.069755 32 H 2.767124 2.330292 6.076761 3.305078 4.107621 33 H 3.270279 3.895953 7.443229 2.597011 2.072897 34 H 3.416092 2.314082 6.347149 3.356093 2.059650 35 H 4.385221 4.943758 6.933971 2.538189 5.198794 36 H 4.784487 3.887812 5.443676 3.110903 5.176054 37 H 3.821722 4.585053 7.064808 3.852008 5.940642 38 H 5.207872 4.606869 6.389996 0.977358 2.436843 39 H 6.469667 4.494334 4.497723 2.325242 3.851213 40 H 6.938362 2.570340 2.609920 5.841463 5.229212 41 H 8.360997 5.195092 2.599159 4.755766 5.453669 42 H 5.866389 3.475894 6.139638 4.881688 2.131596 43 H 2.446067 6.819542 11.113696 6.185813 6.699400 44 H 8.005369 6.397225 7.120129 4.610692 3.131567 45 H 4.432919 8.676887 12.666690 7.031687 7.907787 46 H 4.909957 7.485524 10.183934 4.052562 6.152517 47 H 6.775320 10.844868 14.532408 8.508137 9.612570 48 H 7.118626 9.940232 12.447188 6.290986 8.248362 6 7 8 9 10 6 N 0.000000 7 N 5.089759 0.000000 8 N 6.962298 2.254271 0.000000 9 N 7.613655 10.720072 12.707048 0.000000 10 C 3.236111 2.974499 4.501570 10.399926 0.000000 11 C 2.497268 4.452080 5.944638 10.054082 1.562109 12 C 3.588685 2.428991 3.609082 10.455300 1.547260 13 C 4.676350 3.424754 4.416832 11.842283 1.535094 14 C 3.025957 5.383632 7.030082 10.099356 2.553951 15 C 1.299056 4.887192 6.495510 8.873632 2.558866 16 C 5.525420 4.317841 4.703353 12.940515 2.577666 17 C 5.504851 3.703323 4.731742 12.237675 2.548779 18 C 1.377625 5.989777 7.754695 6.865810 4.444789 19 C 6.855856 5.240328 5.256026 14.237153 3.867889 20 C 6.839911 4.732895 5.278790 13.590708 3.844864 21 C 6.058795 2.198944 1.324499 12.298786 3.606748 22 C 2.315191 6.470882 7.940554 7.774517 4.816371 23 C 7.399910 5.388168 5.502555 14.509881 4.332982 24 C 2.454883 6.711290 8.606230 5.395748 5.557894 25 C 6.398719 1.323689 1.353553 11.755297 4.127486 26 C 3.746160 7.843391 9.620058 4.833160 6.829813 27 C 2.830904 6.581694 8.659760 4.833696 5.643372 28 C 4.880748 8.714223 10.557462 3.511202 7.934430 29 C 4.216563 7.593080 9.686614 3.511404 6.934816 30 C 5.074061 8.606684 10.592763 2.591969 7.985342 31 C 6.468611 9.742922 11.734371 1.163411 9.304330 32 H 3.329295 4.966595 6.102444 10.940508 2.143366 33 H 2.969593 2.734580 4.159821 9.483039 2.160987 34 H 4.073801 3.303558 3.919816 11.139322 2.194416 35 H 2.799439 5.293514 7.178720 9.319636 2.834081 36 H 4.064423 5.510555 6.986973 11.066631 2.768378 37 H 3.256816 6.387290 7.988640 10.134027 3.502403 38 H 3.793480 1.917583 4.052117 9.746461 1.934177 39 H 5.279787 3.545462 4.959679 11.539035 2.710647 40 H 7.586651 6.078349 5.814871 15.074828 4.730523 41 H 7.581826 5.306066 5.861906 14.000967 4.714302 42 H 6.412361 3.228129 2.153226 12.904707 4.016950 43 H 3.359316 7.332651 8.684133 7.746326 5.836289 44 H 7.099959 2.103223 2.150471 11.915380 4.961059 45 H 4.111233 8.212628 9.824532 5.633536 7.107046 46 H 2.449645 5.895601 8.055460 5.652301 4.884045 47 H 5.847288 9.635902 11.396633 3.494429 8.904210 48 H 4.844800 7.772463 9.929753 3.495001 7.274298 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070551 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814834 4.491105 17 C 3.574819 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457499 5.915106 4.280829 2.221027 19 C 4.438874 4.407601 2.451923 4.834520 5.829651 20 C 4.749214 4.804648 2.442783 4.687743 6.175915 21 C 4.910040 2.533988 3.634464 6.129084 5.439310 22 C 3.914219 4.586008 6.197348 4.757940 2.438770 23 C 5.074128 5.089101 2.797996 5.178460 6.532461 24 C 4.942932 5.584275 7.054906 5.333701 3.585188 25 C 5.644457 3.479006 4.239413 6.575181 6.147391 26 C 6.174395 6.688651 8.337762 6.626528 4.732203 27 C 5.224116 5.879784 7.088032 5.358398 4.123976 28 C 7.366481 7.826649 9.445934 7.698506 5.979959 29 C 6.587027 7.145009 8.358284 6.633216 5.509672 30 C 7.549175 8.031771 9.460643 7.706557 6.310351 31 C 8.923594 9.356329 10.761253 9.011716 7.720725 32 H 1.094141 2.814852 2.634800 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150203 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133912 35 H 2.167550 4.191156 3.542744 1.090972 2.748348 36 H 2.172171 4.239805 2.696161 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787453 3.751569 39 H 3.767040 3.870680 2.131130 3.654323 4.951821 40 H 5.147833 5.092879 3.427757 5.607729 6.468713 41 H 5.633868 5.711214 3.427796 5.397229 7.034108 42 H 5.103303 2.873507 3.943813 6.408260 5.626386 43 H 4.947948 5.465531 7.199442 5.796879 3.498536 44 H 6.490811 4.462057 5.036967 7.289592 6.982590 45 H 6.362581 6.833721 8.594232 6.948788 4.863917 46 H 4.571322 5.317838 6.258436 4.576923 3.717020 47 H 8.305935 8.710423 10.422287 8.681968 6.876317 48 H 7.049435 7.600230 8.617966 6.949421 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648153 6.826299 0.000000 19 C 1.385344 2.783685 8.007249 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782368 4.309044 6.828272 4.544219 4.997714 22 C 6.662792 7.301173 1.373794 8.015702 8.567356 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925621 7.810048 1.470282 9.276376 9.178203 25 C 4.912535 4.341975 7.251135 5.585459 5.076439 26 C 9.127004 9.158046 2.511219 10.493990 10.524774 27 C 8.142650 7.608404 2.482821 9.441227 8.976448 28 C 10.326771 10.156553 3.780606 11.685644 11.535627 29 C 9.464177 8.777847 3.762843 10.745962 10.135717 30 C 10.483972 9.991990 4.273869 11.806135 11.364945 31 C 11.830738 11.211217 5.702408 13.138369 12.574315 32 H 2.737852 3.859107 4.307597 3.969868 4.826642 33 H 4.140044 4.492533 3.632642 5.471896 5.749118 34 H 2.893291 4.121992 4.799237 4.169379 5.116496 35 H 4.550606 3.846178 4.098476 5.568717 4.994158 36 H 3.347447 3.009944 5.347787 4.129449 3.849079 37 H 4.527762 4.636980 4.296855 5.489772 5.580046 38 H 4.022890 2.899624 4.939126 5.077611 4.220350 39 H 3.352806 1.084095 6.620287 3.867722 2.148173 40 H 2.152978 3.867071 8.657555 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715680 4.803225 7.103205 4.406089 5.371584 43 H 7.581588 8.340989 2.220599 8.923554 9.593707 44 H 5.798802 4.892125 7.953621 6.368397 5.533187 45 H 9.239631 9.540168 2.745860 10.611031 10.882783 46 H 7.393653 6.663113 2.671015 8.644872 8.016438 47 H 11.250687 11.179929 4.655730 12.619319 12.558678 48 H 9.812801 8.870137 4.630147 11.038655 10.193120 21 22 23 24 25 21 C 0.000000 22 C 6.876665 0.000000 23 C 5.078186 8.854900 0.000000 24 C 7.824587 2.538565 9.812295 0.000000 25 C 2.091044 7.662751 5.632869 7.947960 0.000000 26 C 8.829398 3.025451 11.106025 1.403794 9.023757 27 C 8.036826 3.778160 9.784871 1.403225 7.812166 28 C 9.876205 4.409445 12.213779 2.425971 9.857519 29 C 9.171622 4.960037 11.020384 2.426864 8.756677 30 C 10.036664 5.219097 12.180701 2.803779 9.740250 31 C 11.265862 6.624003 13.452528 4.232337 10.820494 32 H 4.950257 4.211220 4.844608 5.688424 6.038151 33 H 3.198083 3.824770 6.131997 4.665079 3.871317 34 H 2.646750 4.615217 5.107986 6.066479 4.137748 35 H 6.410844 4.871563 5.727245 4.901599 6.527968 36 H 6.153631 5.781591 4.315873 6.398567 6.582419 37 H 7.009737 4.634215 5.932767 5.355339 7.593266 38 H 3.677088 5.671043 5.124261 5.635890 3.138826 39 H 4.687616 7.285942 3.372894 7.435119 4.276389 40 H 5.058650 8.515410 2.162745 9.990321 6.336679 41 H 5.779243 9.440000 2.145544 9.850806 5.539167 42 H 1.081145 6.945194 5.176066 8.214208 3.150664 43 H 7.614922 1.080595 9.826308 2.948790 8.471274 44 H 3.136799 8.480344 6.223309 8.509473 1.081494 45 H 8.945869 2.727643 11.342281 2.165853 9.366181 46 H 7.472721 4.044675 8.889729 2.147374 7.147943 47 H 10.705039 5.068023 13.198559 3.408811 10.745040 48 H 9.527968 5.902218 11.180865 3.410001 8.893642 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810520 6.141346 8.078519 7.520931 8.394569 33 H 5.708477 5.023719 6.822092 6.258306 7.064845 34 H 7.066143 6.560708 8.294001 7.866573 8.653633 35 H 6.255853 4.669002 7.193443 5.858949 7.028333 36 H 7.707173 6.350304 8.764362 7.592850 8.719456 37 H 6.542106 5.514610 7.633462 6.769577 7.737454 38 H 6.934661 5.331801 7.797833 6.407189 7.572422 39 H 8.812586 7.055116 9.703367 8.132238 9.405392 40 H 11.149433 10.262811 12.389806 11.594989 12.599701 41 H 11.223676 9.517500 12.161549 10.599214 11.882321 42 H 9.151816 8.583925 10.278372 9.774409 10.567575 43 H 2.916969 4.325221 4.253999 5.325393 5.300532 44 H 9.582639 8.226048 10.304307 9.050183 10.063727 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384793 3.251648 0.000000 34 H 10.016953 2.606218 1.778850 0.000000 35 H 8.269235 3.059450 4.266821 4.749617 0.000000 36 H 9.998138 2.496746 4.716832 4.526855 1.776020 37 H 9.044990 2.473781 4.854940 4.877592 1.774120 38 H 8.742494 4.034330 2.601248 3.460971 3.493048 39 H 10.555985 4.319699 4.530222 4.581097 3.546426 40 H 13.958610 4.494194 6.149632 4.650787 6.437657 41 H 13.028845 5.806658 6.602042 6.115929 5.556290 42 H 11.842568 4.914951 3.580115 2.546625 6.846559 43 H 6.634819 5.143027 4.667074 5.398040 5.927126 44 H 11.047485 6.969085 4.766396 5.189974 7.122485 45 H 4.580812 6.844861 5.865914 7.050712 6.737460 46 H 4.596482 5.573979 4.588130 6.089733 3.781781 47 H 2.676233 8.956399 7.684987 9.113144 8.222535 48 H 2.676185 8.049026 6.780320 8.413770 6.059081 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990473 4.822312 0.000000 39 H 3.172064 4.712609 2.411791 0.000000 40 H 4.930478 6.132241 6.056360 4.951074 0.000000 41 H 4.521866 6.288922 4.768183 2.498500 4.300607 42 H 6.420136 7.187042 4.508409 5.357724 4.702285 43 H 6.815459 5.592495 6.667495 8.347236 9.355084 44 H 7.266484 8.339001 3.662841 4.660631 7.154878 45 H 8.032675 6.783808 7.431925 9.306718 11.177778 46 H 5.499966 4.866950 4.470335 6.054631 9.518157 47 H 9.758740 8.563441 8.810125 10.753472 13.285556 48 H 7.825656 7.159820 6.524703 8.119426 11.945087 41 42 43 44 45 41 H 0.000000 42 H 6.242879 0.000000 43 H 10.485527 7.610387 0.000000 44 H 5.806687 4.167878 9.291136 0.000000 45 H 11.654255 9.146179 2.249353 10.006747 0.000000 46 H 8.509519 8.080166 4.798975 7.538683 4.298493 47 H 13.207004 11.060177 4.700286 11.197313 2.451451 48 H 10.551811 10.217253 6.348166 9.072573 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741421 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2525452320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2148. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3157 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2426 774. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000448 -0.000003136 -0.000002105 2 9 0.000000296 -0.000002317 -0.000000774 3 9 -0.000000162 0.000001430 -0.000000230 4 8 -0.000000183 0.000001453 0.000000587 5 7 -0.000000017 -0.000001047 0.000002983 6 7 0.000000118 -0.000000254 -0.000001396 7 7 -0.000000155 0.000000358 0.000003723 8 7 -0.000000050 -0.000001140 0.000005239 9 7 -0.000000321 0.000002402 0.000000009 10 6 -0.000000015 0.000000074 0.000000092 11 6 0.000000082 -0.000000365 -0.000001666 12 6 0.000000114 -0.000001347 0.000001304 13 6 -0.000000065 0.000000435 -0.000000031 14 6 -0.000000021 0.000001090 -0.000002869 15 6 0.000000208 -0.000001077 -0.000001619 16 6 0.000000082 -0.000000765 -0.000000405 17 6 -0.000000237 0.000001990 0.000000342 18 6 0.000000173 -0.000001185 -0.000001450 19 6 0.000000104 -0.000000472 -0.000000485 20 6 -0.000000304 0.000002358 0.000000261 21 6 0.000000091 -0.000001868 0.000003848 22 6 0.000000397 -0.000002831 -0.000001879 23 6 -0.000000121 0.000001122 -0.000000173 24 6 0.000000104 -0.000000456 -0.000001144 25 6 -0.000000243 0.000000317 0.000005142 26 6 0.000000150 -0.000001367 -0.000001270 27 6 -0.000000141 0.000001211 -0.000000728 28 6 0.000000079 -0.000000657 -0.000000837 29 6 -0.000000315 0.000001939 -0.000000500 30 6 -0.000000166 0.000001020 -0.000000552 31 6 -0.000000003 0.000001857 -0.000000343 32 1 0.000000247 -0.000001352 -0.000002137 33 1 0.000000132 -0.000001493 0.000001438 34 1 0.000000269 -0.000002501 0.000000872 35 1 -0.000000156 0.000002073 -0.000002443 36 1 -0.000000077 0.000001584 -0.000002908 37 1 0.000000059 0.000000733 -0.000004099 38 1 -0.000000257 0.000001549 0.000001820 39 1 -0.000000368 0.000002952 0.000000644 40 1 0.000000197 -0.000001440 -0.000000838 41 1 -0.000000447 0.000003584 0.000000520 42 1 0.000000246 -0.000003018 0.000003412 43 1 0.000000537 -0.000003818 -0.000001990 44 1 -0.000000356 0.000001189 0.000006071 45 1 0.000000377 -0.000002632 -0.000001589 46 1 -0.000000183 0.000001910 -0.000000645 47 1 0.000000219 -0.000001329 -0.000001055 48 1 -0.000000367 0.000003243 -0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001642 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 0.000000029 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= 1.91D-11 DEPred=-4.54D-12 R=-4.21D+00 Trust test=-4.21D+00 RLast= 4.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.82176711D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36243 0.63757 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 -0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 -0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 0.00000 2.53603 R10 2.45486 0.00000 -0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 -0.00000 0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 -0.00000 0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 0.00000 -0.00000 2.65279 R41 2.65171 0.00000 -0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 -0.00000 0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 -0.00000 0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 0.00000 0.00000 -0.00000 0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 0.00000 1.89620 A25 1.94532 -0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 -0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 0.00000 1.98167 A37 2.10793 0.00000 -0.00000 0.00000 -0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 0.00000 -0.00000 2.15833 A42 2.13459 0.00000 -0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 -0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 -0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 -0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 0.00000 -0.00000 1.92312 A58 2.10529 0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 0.00000 0.00000 -0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 -0.00000 0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 -0.00000 0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 0.00000 0.00000 -0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 0.00000 0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 -0.00000 0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 -0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 -0.00000 0.00000 0.00000 -0.72556 D7 1.39688 -0.00000 -0.00000 0.00000 0.00000 1.39688 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 -0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01046 -0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 0.00000 0.00000 -0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 -0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 -0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 -0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 -0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00000 0.00000 -0.92453 D31 1.24660 0.00000 0.00000 -0.00000 0.00000 1.24660 D32 -2.98885 -0.00000 0.00000 -0.00000 0.00000 -2.98885 D33 -2.99464 -0.00000 0.00000 -0.00000 0.00000 -2.99464 D34 -0.82350 0.00000 0.00000 -0.00000 0.00000 -0.82350 D35 1.22424 -0.00000 0.00000 -0.00000 0.00000 1.22424 D36 1.17167 0.00000 0.00000 -0.00000 0.00000 1.17167 D37 -2.94038 0.00000 0.00000 -0.00000 0.00000 -2.94038 D38 -0.89264 -0.00000 0.00000 -0.00000 0.00000 -0.89264 D39 1.15747 0.00000 0.00000 -0.00000 -0.00000 1.15747 D40 -0.92716 -0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 0.00000 -0.00000 0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 0.00000 0.00000 -0.00000 -0.00000 -0.98932 D53 2.15723 0.00000 -0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 -0.00000 0.00000 -0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 -0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 -0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 -0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 -0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 -0.00000 0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 -0.00000 0.00000 -1.02574 D63 1.92720 -0.00000 -0.00000 -0.00000 -0.00000 1.92719 D64 -1.24574 -0.00000 0.00000 -0.00000 -0.00000 -1.24574 D65 -2.17265 -0.00000 -0.00000 -0.00000 -0.00000 -2.17265 D66 0.93760 -0.00000 -0.00000 -0.00000 -0.00000 0.93760 D67 -0.11051 -0.00000 -0.00000 -0.00000 -0.00000 -0.11051 D68 2.99975 0.00000 -0.00000 -0.00000 -0.00000 2.99975 D69 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 0.00000 -0.00000 3.13560 D72 -0.00494 0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 -0.00000 0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 -0.00000 0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13868 -0.00000 -0.00000 0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D89 -3.12047 -0.00000 -0.00001 0.00000 -0.00001 -3.12048 D90 0.02144 -0.00000 -0.00001 0.00000 -0.00001 0.02143 D91 0.02001 -0.00000 -0.00001 0.00000 -0.00001 0.02000 D92 -3.12126 -0.00000 -0.00001 0.00000 -0.00001 -3.12128 D93 -3.14144 0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 0.00000 -0.00216 D100 3.13791 0.00000 -0.00000 0.00000 -0.00000 3.13791 D101 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D102 0.00200 -0.00000 -0.00000 -0.00000 -0.00000 0.00200 D103 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 -3.13991 -0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D105 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 D107 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00003 D108 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 -0.00000 0.00000 0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.376831D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713801 2.562430 2 9 0 -3.569248 -1.143947 1.731358 3 9 0 -7.010176 -1.112389 -1.438987 4 8 0 -0.873665 0.291252 -1.258023 5 7 0 -2.131454 2.040657 0.731676 6 7 0 1.550468 -1.017450 0.229477 7 7 0 -1.824181 2.743497 -0.380985 8 7 0 -3.485716 3.761333 0.752616 9 7 0 8.661919 0.927592 -1.671002 10 6 0 -1.561455 -0.209446 -0.138603 11 6 0 -0.886589 -1.561879 0.255941 12 6 0 -1.438693 0.801551 1.026226 13 6 0 -3.038261 -0.457418 -0.476341 14 6 0 -0.805197 -2.513057 -0.941170 15 6 0 0.478580 -1.382903 0.865911 16 6 0 -3.968997 -0.908056 0.461436 17 6 0 -3.519366 -0.241679 -1.770110 18 6 0 2.652342 -0.968164 1.054883 19 6 0 -5.304113 -1.135600 0.170119 20 6 0 -4.850933 -0.455921 -2.113841 21 6 0 -3.122944 2.659242 1.391435 22 6 0 2.404349 -1.315427 2.360722 23 6 0 -5.722301 -0.899861 -1.131284 24 6 0 3.949161 -0.565487 0.491108 25 6 0 -2.666623 3.762961 -0.324969 26 6 0 5.113463 -0.519735 1.274018 27 6 0 4.034970 -0.215366 -0.865024 28 6 0 6.325595 -0.137018 0.724147 29 6 0 5.242150 0.168968 -1.426814 30 6 0 6.397463 0.210554 -0.633505 31 6 0 7.645505 0.605740 -1.205344 32 1 0 -1.526748 -2.011919 1.020666 33 1 0 -0.380787 1.026750 1.183407 34 1 0 -1.859956 0.400839 1.948000 35 1 0 -0.152253 -2.099681 -1.711237 36 1 0 -1.796764 -2.677407 -1.370559 37 1 0 -0.403626 -3.479069 -0.624222 38 1 0 -1.072799 1.246443 -1.314462 39 1 0 -2.815690 0.097119 -2.521987 40 1 0 -5.988985 -1.483999 0.933935 41 1 0 -5.210753 -0.284945 -3.122152 42 1 0 -3.536275 2.282173 2.316557 43 1 0 3.087458 -1.360534 3.196793 44 1 0 -2.681014 4.529527 -1.087725 45 1 0 5.079889 -0.786035 2.325156 46 1 0 3.137052 -0.249065 -1.471434 47 1 0 7.218682 -0.105819 1.339009 48 1 0 5.296468 0.437694 -2.476466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610611 4.273448 6.297596 0.000000 5 N 5.075418 3.634325 6.201242 2.932806 0.000000 6 N 2.562361 5.336959 8.722236 3.130780 4.812564 7 N 5.930098 4.755993 6.548417 2.772396 1.351449 8 N 7.155957 5.002667 6.401414 4.786119 2.189792 9 N 9.352613 12.863466 15.806009 9.565712 11.113446 10 C 3.861229 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672123 2.970090 6.386068 2.407791 1.449849 13 C 5.017569 2.372172 4.139056 2.420126 2.919244 14 C 3.916348 4.081280 6.380553 2.822983 5.029282 15 C 1.749924 4.146204 7.840102 3.023651 4.307095 16 C 5.229516 1.352089 3.591953 3.738444 3.484896 17 C 6.259358 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260727 9.980202 4.400954 5.660581 19 C 6.536792 2.333944 2.345295 4.868713 4.524347 20 C 7.405311 4.111162 2.355570 4.136345 4.661055 21 C 5.958788 3.844344 6.111224 4.205503 1.342007 22 C 1.711966 6.009107 10.154423 5.140245 5.872870 23 C 7.497865 3.590255 1.341071 4.994405 5.001145 24 C 3.979085 7.641944 11.141429 5.201261 6.619950 25 C 7.072237 5.396383 6.623935 4.017219 2.090271 26 C 4.702263 8.717125 12.437614 6.550926 7.703153 27 C 4.977246 8.088732 11.096365 4.950334 6.757505 28 C 6.077374 9.996814 13.545231 7.479423 8.732927 29 C 6.294723 9.451906 12.319152 6.119366 7.907739 30 C 6.767011 10.332598 13.496805 7.298345 8.829237 31 C 8.191564 11.724175 14.757897 8.525135 10.069754 32 H 2.767124 2.330293 6.076761 3.305078 4.107622 33 H 3.270278 3.895953 7.443229 2.597011 2.072897 34 H 3.416091 2.314082 6.347149 3.356093 2.059650 35 H 4.385221 4.943758 6.933972 2.538189 5.198794 36 H 4.784487 3.887812 5.443678 3.110902 5.176054 37 H 3.821723 4.585053 7.064808 3.852007 5.940642 38 H 5.207871 4.606869 6.389996 0.977358 2.436843 39 H 6.469667 4.494334 4.497723 2.325242 3.851213 40 H 6.938362 2.570340 2.609920 5.841463 5.229212 41 H 8.360997 5.195092 2.599159 4.755766 5.453669 42 H 5.866387 3.475895 6.139638 4.881688 2.131596 43 H 2.446067 6.819541 11.113696 6.185813 6.699399 44 H 8.005367 6.397226 7.120130 4.610692 3.131567 45 H 4.432918 8.676881 12.666686 7.031680 7.907771 46 H 4.909958 7.485529 10.183939 4.052572 6.152534 47 H 6.775320 10.844864 14.532406 8.508133 9.612557 48 H 7.118627 9.940236 12.447193 6.290993 8.248375 6 7 8 9 10 6 N 0.000000 7 N 5.089759 0.000000 8 N 6.962298 2.254271 0.000000 9 N 7.613655 10.720072 12.707047 0.000000 10 C 3.236111 2.974499 4.501570 10.399926 0.000000 11 C 2.497268 4.452080 5.944639 10.054083 1.562109 12 C 3.588685 2.428991 3.609082 10.455300 1.547260 13 C 4.676350 3.424754 4.416833 11.842283 1.535094 14 C 3.025957 5.383632 7.030082 10.099357 2.553951 15 C 1.299056 4.887191 6.495510 8.873632 2.558866 16 C 5.525420 4.317841 4.703353 12.940515 2.577667 17 C 5.504851 3.703323 4.731742 12.237677 2.548779 18 C 1.377625 5.989775 7.754693 6.865810 4.444789 19 C 6.855856 5.240328 5.256027 14.237153 3.867889 20 C 6.839911 4.732895 5.278790 13.590709 3.844864 21 C 6.058795 2.198944 1.324499 12.298786 3.606749 22 C 2.315191 6.470880 7.940552 7.774517 4.816370 23 C 7.399910 5.388167 5.502555 14.509882 4.332982 24 C 2.454883 6.711289 8.606227 5.395748 5.557894 25 C 6.398718 1.323689 1.353553 11.755296 4.127486 26 C 3.746160 7.843381 9.620046 4.833160 6.829810 27 C 2.830904 6.581703 8.659769 4.833696 5.643375 28 C 4.880748 8.714215 10.557451 3.511202 7.934427 29 C 4.216563 7.593089 9.686622 3.511404 6.934819 30 C 5.074061 8.606683 10.592761 2.591969 7.985343 31 C 6.468611 9.742922 11.734370 1.163411 9.304330 32 H 3.329295 4.966595 6.102445 10.940509 2.143366 33 H 2.969593 2.734580 4.159821 9.483039 2.160987 34 H 4.073801 3.303558 3.919816 11.139322 2.194416 35 H 2.799438 5.293514 7.178721 9.319636 2.834081 36 H 4.064423 5.510554 6.986973 11.066632 2.768378 37 H 3.256816 6.387289 7.988640 10.134027 3.502403 38 H 3.793480 1.917583 4.052117 9.746462 1.934177 39 H 5.279787 3.545461 4.959679 11.539037 2.710647 40 H 7.586651 6.078349 5.814872 15.074829 4.730523 41 H 7.581827 5.306066 5.861907 14.000969 4.714302 42 H 6.412360 3.228129 2.153226 12.904706 4.016951 43 H 3.359316 7.332650 8.684131 7.746326 5.836288 44 H 7.099959 2.103223 2.150471 11.915379 4.961059 45 H 4.111233 8.212611 9.824511 5.633536 7.107039 46 H 2.449645 5.895620 8.055479 5.652301 4.884052 47 H 5.847288 9.635888 11.396616 3.494429 8.904205 48 H 4.844801 7.772478 9.929769 3.495001 7.274304 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814835 4.491105 17 C 3.574819 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457497 5.915105 4.280829 2.221027 19 C 4.438874 4.407601 2.451923 4.834521 5.829651 20 C 4.749214 4.804648 2.442783 4.687744 6.175915 21 C 4.910040 2.533988 3.634464 6.129084 5.439310 22 C 3.914219 4.586006 6.197347 4.757941 2.438770 23 C 5.074128 5.089101 2.797995 5.178461 6.532461 24 C 4.942932 5.584274 7.054906 5.333701 3.585188 25 C 5.644457 3.479007 4.239414 6.575181 6.147391 26 C 6.174395 6.688643 8.337760 6.626532 4.732203 27 C 5.224116 5.879790 7.088036 5.358395 4.123976 28 C 7.366481 7.826643 9.445932 7.698509 5.979959 29 C 6.587028 7.145015 8.358287 6.633213 5.509672 30 C 7.549175 8.031770 9.460643 7.706557 6.310351 31 C 8.923594 9.356329 10.761254 9.011717 7.720725 32 H 1.094141 2.814853 2.634800 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150202 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133912 35 H 2.167550 4.191155 3.542744 1.090972 2.748348 36 H 2.172171 4.239805 2.696162 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787453 3.751569 39 H 3.767040 3.870680 2.131130 3.654324 4.951822 40 H 5.147833 5.092879 3.427757 5.607730 6.468713 41 H 5.633869 5.711213 3.427796 5.397230 7.034108 42 H 5.103304 2.873507 3.943813 6.408261 5.626386 43 H 4.947948 5.465529 7.199441 5.796880 3.498536 44 H 6.490811 4.462057 5.036967 7.289592 6.982590 45 H 6.362581 6.833708 8.594227 6.948794 4.863917 46 H 4.571322 5.317851 6.258443 4.576916 3.717020 47 H 8.305935 8.710413 10.422283 8.681972 6.876317 48 H 7.049435 7.600240 8.617971 6.949416 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648152 6.826298 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782369 4.309045 6.828270 4.544220 4.997714 22 C 6.662791 7.301172 1.373794 8.015702 8.567356 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925620 7.810049 1.470282 9.276375 9.178203 25 C 4.912535 4.341975 7.251133 5.585459 5.076439 26 C 9.127002 9.158044 2.511219 10.493987 10.524773 27 C 8.142653 7.608407 2.482821 9.441229 8.976451 28 C 10.326769 10.156552 3.780605 11.685642 11.535625 29 C 9.464180 8.777850 3.762843 10.745965 10.135720 30 C 10.483973 9.991991 4.273869 11.806135 11.364946 31 C 11.830739 11.211218 5.702409 13.138370 12.574317 32 H 2.737852 3.859107 4.307597 3.969868 4.826642 33 H 4.140044 4.492533 3.632640 5.471896 5.749118 34 H 2.893291 4.121992 4.799236 4.169379 5.116496 35 H 4.550607 3.846178 4.098476 5.568718 4.994160 36 H 3.347448 3.009945 5.347787 4.129450 3.849080 37 H 4.527763 4.636980 4.296857 5.489772 5.580047 38 H 4.022890 2.899624 4.939125 5.077611 4.220350 39 H 3.352806 1.084095 6.620287 3.867722 2.148173 40 H 2.152978 3.867071 8.657554 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715681 4.803225 7.103203 4.406089 5.371585 43 H 7.581587 8.340988 2.220599 8.923554 9.593706 44 H 5.798802 4.892126 7.953619 6.368397 5.533187 45 H 9.239626 9.540163 2.745860 10.611026 10.882780 46 H 7.393658 6.663119 2.671015 8.644877 8.016444 47 H 11.250683 11.179926 4.655730 12.619316 12.558676 48 H 9.812806 8.870142 4.630147 11.038659 10.193125 21 22 23 24 25 21 C 0.000000 22 C 6.876662 0.000000 23 C 5.078187 8.854900 0.000000 24 C 7.824585 2.538564 9.812295 0.000000 25 C 2.091044 7.662749 5.632869 7.947958 0.000000 26 C 8.829387 3.025450 11.106023 1.403794 9.023745 27 C 8.036834 3.778160 9.784874 1.403225 7.812176 28 C 9.876195 4.409444 12.213778 2.425971 9.857508 29 C 9.171630 4.960037 11.020387 2.426864 8.756686 30 C 10.036663 5.219097 12.180702 2.803779 9.740249 31 C 11.265861 6.624003 13.452529 4.232337 10.820494 32 H 4.950258 4.211220 4.844608 5.688424 6.038152 33 H 3.198082 3.824768 6.131997 4.665077 3.871317 34 H 2.646750 4.615215 5.107986 6.066478 4.137748 35 H 6.410845 4.871563 5.727247 4.901599 6.527968 36 H 6.153632 5.781592 4.315874 6.398567 6.582419 37 H 7.009738 4.634217 5.932768 5.355340 7.593267 38 H 3.677088 5.671042 5.124261 5.635890 3.138827 39 H 4.687617 7.285942 3.372894 7.435119 4.276389 40 H 5.058651 8.515409 2.162745 9.990320 6.336680 41 H 5.779244 9.440000 2.145544 9.850806 5.539167 42 H 1.081145 6.945192 5.176066 8.214206 3.150664 43 H 7.614920 1.080595 9.826308 2.948790 8.471272 44 H 3.136799 8.480342 6.223309 8.509471 1.081494 45 H 8.945850 2.727643 11.342277 2.165853 9.366161 46 H 7.472738 4.044676 8.889734 2.147374 7.147963 47 H 10.705024 5.068022 13.198556 3.408812 10.745024 48 H 9.527982 5.902218 11.180870 3.410001 8.893659 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520931 8.394569 33 H 5.708468 5.023727 6.822085 6.258312 7.064844 34 H 7.066136 6.560713 8.293995 7.866578 8.653632 35 H 6.255856 4.668999 7.193445 5.858946 7.028333 36 H 7.707176 6.350301 8.764365 7.592847 8.719456 37 H 6.542112 5.514605 7.633467 6.769572 7.737455 38 H 6.934655 5.331808 7.797828 6.407196 7.572422 39 H 8.812583 7.055119 9.703365 8.132242 9.405393 40 H 11.149431 10.262814 12.389804 11.594991 12.599701 41 H 11.223675 9.517503 12.161548 10.599217 11.882322 42 H 9.151805 8.583933 10.278362 9.774416 10.567574 43 H 2.916968 4.325221 4.253999 5.325393 5.300532 44 H 9.582627 8.226059 10.304296 9.050192 10.063726 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384792 3.251648 0.000000 34 H 10.016953 2.606218 1.778850 0.000000 35 H 8.269235 3.059450 4.266821 4.749617 0.000000 36 H 9.998139 2.496746 4.716832 4.526856 1.776020 37 H 9.044991 2.473781 4.854940 4.877592 1.774120 38 H 8.742495 4.034330 2.601248 3.460971 3.493048 39 H 10.555986 4.319699 4.530221 4.581097 3.546427 40 H 13.958611 4.494194 6.149632 4.650787 6.437658 41 H 13.028847 5.806658 6.602042 6.115929 5.556291 42 H 11.842567 4.914952 3.580114 2.546625 6.846560 43 H 6.634819 5.143027 4.667073 5.398039 5.927126 44 H 11.047485 6.969086 4.766396 5.189974 7.122485 45 H 4.580813 6.844862 5.865898 7.050700 6.737466 46 H 4.596482 5.573979 4.588145 6.089744 3.781773 47 H 2.676233 8.956400 7.684976 9.113135 8.222540 48 H 2.676185 8.049025 6.780331 8.413778 6.059076 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990473 4.822311 0.000000 39 H 3.172064 4.712609 2.411791 0.000000 40 H 4.930480 6.132242 6.056360 4.951074 0.000000 41 H 4.521866 6.288923 4.768183 2.498500 4.300607 42 H 6.420137 7.187043 4.508409 5.357725 4.702286 43 H 6.815459 5.592496 6.667494 8.347236 9.355083 44 H 7.266484 8.339001 3.662841 4.660631 7.154878 45 H 8.032680 6.783819 7.431914 9.306714 11.177774 46 H 5.499959 4.866938 4.470350 6.054638 9.518162 47 H 9.758744 8.563449 8.810117 10.753469 13.285553 48 H 7.825652 7.159812 6.524714 8.119432 11.945091 41 42 43 44 45 41 H 0.000000 42 H 6.242879 0.000000 43 H 10.485526 7.610385 0.000000 44 H 5.806687 4.167878 9.291134 0.000000 45 H 11.654251 9.146160 2.249352 10.006726 0.000000 46 H 8.509524 8.080181 4.798975 7.538704 4.298494 47 H 13.207002 11.060163 4.700285 11.197296 2.451451 48 H 10.551816 10.217266 6.348166 9.072592 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741421 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2525447590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.70D-09 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000457 -0.000003137 -0.000002103 2 9 0.000000307 -0.000002316 -0.000000745 3 9 -0.000000154 0.000001433 -0.000000230 4 8 -0.000000201 0.000001478 0.000000603 5 7 -0.000000086 -0.000000936 0.000002979 6 7 0.000000088 -0.000000236 -0.000001398 7 7 -0.000000122 0.000000342 0.000003714 8 7 -0.000000093 -0.000001190 0.000005370 9 7 -0.000000297 0.000002403 -0.000000000 10 6 -0.000000021 0.000000074 0.000000086 11 6 0.000000099 -0.000000382 -0.000001699 12 6 0.000000123 -0.000001369 0.000001311 13 6 -0.000000049 0.000000429 -0.000000012 14 6 -0.000000025 0.000001099 -0.000002862 15 6 0.000000174 -0.000001076 -0.000001618 16 6 0.000000091 -0.000000758 -0.000000465 17 6 -0.000000229 0.000001995 0.000000352 18 6 0.000000206 -0.000001203 -0.000001441 19 6 0.000000075 -0.000000471 -0.000000510 20 6 -0.000000289 0.000002359 0.000000258 21 6 0.000000085 -0.000001886 0.000003852 22 6 0.000000377 -0.000002825 -0.000001843 23 6 -0.000000137 0.000001104 -0.000000136 24 6 0.000000105 -0.000000447 -0.000001164 25 6 -0.000000168 0.000000260 0.000005063 26 6 0.000000200 -0.000001360 -0.000001264 27 6 -0.000000114 0.000001215 -0.000000743 28 6 0.000000106 -0.000000630 -0.000000968 29 6 -0.000000215 0.000001955 -0.000000437 30 6 -0.000000121 0.000001034 -0.000000561 31 6 -0.000000181 0.000001806 -0.000000262 32 1 0.000000240 -0.000001349 -0.000002129 33 1 0.000000129 -0.000001495 0.000001433 34 1 0.000000269 -0.000002498 0.000000872 35 1 -0.000000162 0.000002068 -0.000002435 36 1 -0.000000076 0.000001581 -0.000002909 37 1 0.000000061 0.000000727 -0.000004100 38 1 -0.000000248 0.000001546 0.000001806 39 1 -0.000000375 0.000002951 0.000000644 40 1 0.000000204 -0.000001438 -0.000000840 41 1 -0.000000446 0.000003582 0.000000518 42 1 0.000000255 -0.000003005 0.000003383 43 1 0.000000527 -0.000003816 -0.000002006 44 1 -0.000000363 0.000001216 0.000006052 45 1 0.000000372 -0.000002658 -0.000001590 46 1 -0.000000203 0.000001922 -0.000000645 47 1 0.000000205 -0.000001351 -0.000001063 48 1 -0.000000380 0.000003252 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006052 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000013 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= 3.64D-12 DEPred=-5.38D-12 R=-6.77D-01 Trust test=-6.77D-01 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.56498241D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621602D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 -0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 -0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 0.00000 0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 -0.00000 0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99464 -0.00000 0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 0.00000 -0.00000 -0.00000 1.22424 D36 1.17167 -0.00000 0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 0.00000 0.00000 -0.00000 -0.00000 -2.94038 D38 -0.89264 -0.00000 0.00000 -0.00000 -0.00000 -0.89264 D39 1.15747 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 -0.00001 -0.00001 1.92718 D64 -1.24574 -0.00000 0.00000 -0.00001 -0.00001 -1.24575 D65 -2.17265 -0.00000 0.00000 -0.00001 -0.00001 -2.17266 D66 0.93760 -0.00000 0.00000 -0.00001 -0.00001 0.93759 D67 -0.11051 -0.00000 0.00000 -0.00001 -0.00001 -0.11052 D68 2.99975 -0.00000 0.00000 -0.00001 -0.00001 2.99974 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12048 -0.00000 0.00000 -0.00003 -0.00003 -3.12051 D90 0.02143 -0.00000 0.00000 -0.00003 -0.00003 0.02140 D91 0.02000 -0.00000 0.00000 -0.00003 -0.00003 0.01996 D92 -3.12128 -0.00000 0.00000 -0.00003 -0.00003 -3.12131 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00063 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.347642D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713786 2.562428 2 9 0 -3.569249 -1.143958 1.731351 3 9 0 -7.010172 -1.112393 -1.438998 4 8 0 -0.873666 0.291267 -1.258017 5 7 0 -2.131465 2.040656 0.731690 6 7 0 1.550471 -1.017447 0.229473 7 7 0 -1.824194 2.743504 -0.380966 8 7 0 -3.485736 3.761325 0.752638 9 7 0 8.661933 0.927556 -1.671009 10 6 0 -1.561456 -0.209439 -0.138601 11 6 0 -0.886586 -1.561873 0.255937 12 6 0 -1.438700 0.801551 1.026234 13 6 0 -3.038261 -0.457415 -0.476342 14 6 0 -0.805192 -2.513045 -0.941179 15 6 0 0.478582 -1.382896 0.865907 16 6 0 -3.968997 -0.908061 0.461431 17 6 0 -3.519365 -0.241670 -1.770111 18 6 0 2.652344 -0.968157 1.054880 19 6 0 -5.304112 -1.135608 0.170110 20 6 0 -4.850930 -0.455914 -2.113845 21 6 0 -3.122959 2.659232 1.391451 22 6 0 2.404349 -1.315413 2.360721 23 6 0 -5.722299 -0.899862 -1.131292 24 6 0 3.949165 -0.565486 0.491105 25 6 0 -2.666641 3.762963 -0.324946 26 6 0 5.113458 -0.519699 1.274024 27 6 0 4.034984 -0.215408 -0.865038 28 6 0 6.325594 -0.136990 0.724153 29 6 0 5.242167 0.168916 -1.426828 30 6 0 6.397472 0.210537 -0.633511 31 6 0 7.645516 0.605712 -1.205350 32 1 0 -1.526744 -2.011918 1.020660 33 1 0 -0.380795 1.026753 1.183417 34 1 0 -1.859962 0.400832 1.948005 35 1 0 -0.152249 -2.099664 -1.711245 36 1 0 -1.796759 -2.677396 -1.370568 37 1 0 -0.403618 -3.479057 -0.624236 38 1 0 -1.072803 1.246458 -1.314451 39 1 0 -2.815689 0.097135 -2.521985 40 1 0 -5.988983 -1.484014 0.933923 41 1 0 -5.210750 -0.284933 -3.122156 42 1 0 -3.536290 2.282156 2.316570 43 1 0 3.087457 -1.360519 3.196792 44 1 0 -2.681034 4.529534 -1.087698 45 1 0 5.079876 -0.785961 2.325171 46 1 0 3.137072 -0.249134 -1.471456 47 1 0 7.218674 -0.105764 1.339022 48 1 0 5.296493 0.437608 -2.476490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610604 4.273448 6.297596 0.000000 5 N 5.075406 3.634324 6.201241 2.932806 0.000000 6 N 2.562361 5.336963 8.722237 3.130783 4.812574 7 N 5.930087 4.755992 6.548416 2.772397 1.351449 8 N 7.155945 5.002665 6.401410 4.786120 2.189792 9 N 9.352613 12.863477 15.806015 9.565724 11.113478 10 C 3.861223 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672113 2.970090 6.386068 2.407791 1.449849 13 C 5.017565 2.372172 4.139056 2.420126 2.919243 14 C 3.916352 4.081277 6.380551 2.822984 5.029282 15 C 1.749924 4.146206 7.840102 3.023649 4.307096 16 C 5.229514 1.352089 3.591953 3.738444 3.484895 17 C 6.259355 3.616193 3.612967 2.746995 3.659820 18 C 2.537978 6.260730 9.980203 4.400953 5.660587 19 C 6.536791 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958776 3.844342 6.111221 4.205504 1.342007 22 C 1.711966 6.009108 10.154423 5.140241 5.872866 23 C 7.497863 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641949 11.141430 5.201265 6.619964 25 C 7.072225 5.396382 6.623932 4.017220 2.090271 26 C 4.702262 8.717124 12.437612 6.550921 7.703146 27 C 4.977247 8.088745 11.096373 4.950353 6.757548 28 C 6.077374 9.996816 13.545231 7.479421 8.732929 29 C 6.294724 9.451920 12.319161 6.119386 7.907785 30 C 6.767011 10.332606 13.496810 7.298355 8.829263 31 C 8.191564 11.724185 14.757902 8.525146 10.069784 32 H 2.767124 2.330292 6.076763 3.305078 4.107621 33 H 3.270266 3.895954 7.443229 2.597010 2.072897 34 H 3.416080 2.314083 6.347150 3.356093 2.059650 35 H 4.385226 4.943756 6.933969 2.538190 5.198795 36 H 4.784491 3.887809 5.443675 3.110904 5.176054 37 H 3.821732 4.585051 7.064807 3.852008 5.940642 38 H 5.207863 4.606869 6.389995 0.977358 2.436844 39 H 6.469664 4.494334 4.497723 2.325242 3.851212 40 H 6.938362 2.570340 2.609920 5.841463 5.229211 41 H 8.360995 5.195092 2.599159 4.755767 5.453667 42 H 5.866375 3.475892 6.139635 4.881688 2.131596 43 H 2.446067 6.819541 11.113696 6.185808 6.699393 44 H 8.005356 6.397224 7.120126 4.610693 3.131567 45 H 4.432917 8.676874 12.666681 7.031666 7.907743 46 H 4.909959 7.485547 10.183950 4.052606 6.152599 47 H 6.775319 10.844862 14.532403 8.508126 9.612548 48 H 7.118627 9.940254 12.447205 6.291022 8.248439 6 7 8 9 10 6 N 0.000000 7 N 5.089769 0.000000 8 N 6.962308 2.254271 0.000000 9 N 7.613656 10.720109 12.707091 0.000000 10 C 3.236116 2.974499 4.501569 10.399938 0.000000 11 C 2.497268 4.452081 5.944638 10.054083 1.562109 12 C 3.588694 2.428991 3.609082 10.455323 1.547260 13 C 4.676352 3.424754 4.416831 11.842293 1.535094 14 C 3.025953 5.383633 7.030081 10.099349 2.553951 15 C 1.299056 4.887192 6.495510 8.873633 2.558866 16 C 5.525423 4.317840 4.703350 12.940525 2.577666 17 C 5.504853 3.703322 4.731740 12.237685 2.548779 18 C 1.377625 5.989780 7.754700 6.865810 4.444790 19 C 6.855858 5.240326 5.256023 14.237162 3.867889 20 C 6.839912 4.732894 5.278787 13.590716 3.844864 21 C 6.058804 2.198944 1.324499 12.298823 3.606748 22 C 2.315191 6.470876 7.940548 7.774517 4.816368 23 C 7.399911 5.388166 5.502551 14.509889 4.332982 24 C 2.454883 6.711303 8.606244 5.395748 5.557899 25 C 6.398729 1.323689 1.353553 11.755339 4.127486 26 C 3.746161 7.843373 9.620039 4.833160 6.829806 27 C 2.830905 6.581751 8.659821 4.833696 5.643393 28 C 4.880749 8.714216 10.557455 3.511202 7.934428 29 C 4.216564 7.593140 9.686679 3.511404 6.934837 30 C 5.074062 8.606712 10.592795 2.591969 7.985352 31 C 6.468612 9.742955 11.734410 1.163411 9.304341 32 H 3.329294 4.966595 6.102443 10.940508 2.143366 33 H 2.969604 2.734580 4.159821 9.483065 2.160987 34 H 4.073809 3.303558 3.919815 11.139343 2.194416 35 H 2.799435 5.293516 7.178721 9.319629 2.834081 36 H 4.064420 5.510555 6.986971 11.066624 2.768378 37 H 3.256809 6.387290 7.988639 10.134011 3.502403 38 H 3.793485 1.917584 4.052117 9.746482 1.934177 39 H 5.279789 3.545460 4.959677 11.539045 2.710647 40 H 7.586653 6.078348 5.814868 15.074836 4.730523 41 H 7.581827 5.306064 5.861903 14.000975 4.714302 42 H 6.412370 3.228129 2.153226 12.904742 4.016950 43 H 3.359316 7.332644 8.684125 7.746325 5.836285 44 H 7.099969 2.103223 2.150471 11.915426 4.961059 45 H 4.111233 8.212581 9.824478 5.633536 7.107028 46 H 2.449646 5.895694 8.055554 5.652301 4.884081 47 H 5.847289 9.635878 11.396605 3.494430 8.904201 48 H 4.844801 7.772551 9.929849 3.495001 7.274329 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070551 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814833 4.491106 17 C 3.574819 3.638273 1.397084 3.634970 4.922862 18 C 3.676253 4.457502 5.915106 4.280828 2.221027 19 C 4.438874 4.407601 2.451923 4.834519 5.829652 20 C 4.749215 4.804648 2.442783 4.687743 6.175915 21 C 4.910039 2.533988 3.634462 6.129083 5.439311 22 C 3.914219 4.586002 6.197346 4.757943 2.438770 23 C 5.074128 5.089101 2.797995 5.178459 6.532462 24 C 4.942932 5.584285 7.054909 5.333698 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174396 6.688638 8.337757 6.626536 4.732203 27 C 5.224117 5.879823 7.088049 5.358380 4.123977 28 C 7.366482 7.826644 9.445932 7.698511 5.979959 29 C 6.587029 7.145049 8.358301 6.633199 5.509673 30 C 7.549176 8.031789 9.460651 7.706551 6.310352 31 C 8.923595 9.356351 10.761263 9.011709 7.720726 32 H 1.094141 2.814852 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577936 34 H 2.768170 1.089816 2.828858 4.236815 3.133913 35 H 2.167550 4.191156 3.542742 1.090972 2.748348 36 H 2.172171 4.239804 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787454 3.751568 39 H 3.767041 3.870679 2.131130 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607727 6.468714 41 H 5.633869 5.711213 3.427796 5.397229 7.034108 42 H 5.103302 2.873507 3.943811 6.408258 5.626387 43 H 4.947948 5.465525 7.199440 5.796882 3.498536 44 H 6.490811 4.462057 5.036966 7.289593 6.982591 45 H 6.362581 6.833686 8.594217 6.948805 4.863917 46 H 4.571323 5.317902 6.258464 4.576891 3.717022 47 H 8.305935 8.710406 10.422279 8.681978 6.876317 48 H 7.049436 7.600286 8.617991 6.949395 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648154 6.826299 0.000000 19 C 1.385344 2.783685 8.007250 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782367 4.309042 6.828277 4.544217 4.997712 22 C 6.662791 7.301171 1.373794 8.015702 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925624 7.810051 1.470282 9.276379 9.178205 25 C 4.912533 4.341973 7.251139 5.585457 5.076436 26 C 9.127000 9.158040 2.511219 10.493986 10.524770 27 C 8.142665 7.608419 2.482822 9.441239 8.976460 28 C 10.326769 10.156551 3.780605 11.685643 11.535624 29 C 9.464193 8.777862 3.762843 10.745976 10.135730 30 C 10.483980 9.991997 4.273870 11.806141 11.364951 31 C 11.830747 11.211226 5.702409 13.138377 12.574323 32 H 2.737853 3.859109 4.307596 3.969869 4.826644 33 H 4.140044 4.492533 3.632646 5.471896 5.749118 34 H 2.893291 4.121992 4.799240 4.169380 5.116497 35 H 4.550604 3.846176 4.098475 5.568715 4.994157 36 H 3.347445 3.009945 5.347786 4.129446 3.849079 37 H 4.527761 4.636980 4.296854 5.489771 5.580047 38 H 4.022890 2.899623 4.939126 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867723 2.148173 40 H 2.152978 3.867071 8.657556 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715678 4.803223 7.103210 4.406086 5.371582 43 H 7.581587 8.340986 2.220599 8.923554 9.593705 44 H 5.798800 4.892124 7.953626 6.368394 5.533184 45 H 9.239618 9.540154 2.745860 10.611020 10.882772 46 H 7.393677 6.663138 2.671016 8.644892 8.016459 47 H 11.250681 11.179922 4.655730 12.619314 12.558672 48 H 9.812824 8.870160 4.630147 11.038674 10.193140 21 22 23 24 25 21 C 0.000000 22 C 6.876659 0.000000 23 C 5.078184 8.854900 0.000000 24 C 7.824600 2.538564 9.812298 0.000000 25 C 2.091044 7.662744 5.632866 7.947974 0.000000 26 C 8.829381 3.025449 11.106021 1.403794 9.023738 27 C 8.036881 3.778160 9.784883 1.403225 7.812228 28 C 9.876199 4.409443 12.213777 2.425971 9.857511 29 C 9.171680 4.960038 11.020397 2.426864 8.756744 30 C 10.036692 5.219097 12.180707 2.803780 9.740282 31 C 11.265895 6.624003 13.452536 4.232337 10.820533 32 H 4.950256 4.211220 4.844610 5.688424 6.038151 33 H 3.198083 3.824764 6.131997 4.665091 3.871317 34 H 2.646750 4.615212 5.107986 6.066488 4.137748 35 H 6.410844 4.871565 5.727244 4.901596 6.527969 36 H 6.153630 5.781594 4.315871 6.398564 6.582419 37 H 7.009737 4.634220 5.932767 5.355333 7.593267 38 H 3.677088 5.671037 5.124261 5.635897 3.138828 39 H 4.687615 7.285939 3.372894 7.435121 4.276387 40 H 5.058648 8.515410 2.162745 9.990324 6.336677 41 H 5.779241 9.439998 2.145544 9.850807 5.539164 42 H 1.081145 6.945189 5.176063 8.214220 3.150664 43 H 7.614915 1.080595 9.826307 2.948789 8.471266 44 H 3.136799 8.480337 6.223306 8.509487 1.081494 45 H 8.945820 2.727641 11.342270 2.165853 9.366128 46 H 7.472805 4.044677 8.889748 2.147374 7.148041 47 H 10.705014 5.068021 13.198553 3.408812 10.745012 48 H 9.528051 5.902218 11.180884 3.410001 8.893741 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520930 8.394568 33 H 5.708462 5.023767 6.822087 6.258352 7.064866 34 H 7.066132 6.560742 8.293997 7.866608 8.653649 35 H 6.255861 4.668983 7.193448 5.858931 7.028327 36 H 7.707180 6.350289 8.764367 7.592834 8.719451 37 H 6.542119 5.514578 7.633469 6.769546 7.737442 38 H 6.934648 5.331839 7.797827 6.407228 7.572438 39 H 8.812579 7.055131 9.703364 8.132254 9.405399 40 H 11.149430 10.262823 12.389806 11.595002 12.599707 41 H 11.223671 9.517511 12.161546 10.599226 11.882326 42 H 9.151799 8.583976 10.278366 9.774462 10.567602 43 H 2.916967 4.325222 4.253997 5.325393 5.300531 44 H 9.582619 8.226113 10.304299 9.050254 10.063761 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384817 3.251647 0.000000 34 H 10.016972 2.606217 1.778850 0.000000 35 H 8.269228 3.059450 4.266823 4.749618 0.000000 36 H 9.998132 2.496746 4.716833 4.526855 1.776020 37 H 9.044976 2.473781 4.854941 4.877592 1.774120 38 H 8.742514 4.034329 2.601248 3.460971 3.493049 39 H 10.555993 4.319701 4.530221 4.581098 3.546426 40 H 13.958618 4.494195 6.149632 4.650788 6.437655 41 H 13.028852 5.806660 6.602041 6.115929 5.556289 42 H 11.842600 4.914950 3.580114 2.546624 6.846559 43 H 6.634819 5.143027 4.667067 5.398035 5.927129 44 H 11.047527 6.969085 4.766396 5.189974 7.122487 45 H 4.580813 6.844863 5.865873 7.050680 6.737478 46 H 4.596481 5.573978 4.588205 6.089788 3.781745 47 H 2.676233 8.956400 7.684968 9.113129 8.222546 48 H 2.676185 8.049024 6.780384 8.413819 6.059054 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990475 4.822312 0.000000 39 H 3.172066 4.712610 2.411790 0.000000 40 H 4.930475 6.132240 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300607 42 H 6.420133 7.187040 4.508409 5.357723 4.702282 43 H 6.815461 5.592500 6.667488 8.347233 9.355084 44 H 7.266484 8.339002 3.662842 4.660629 7.154875 45 H 8.032691 6.783839 7.431893 9.306703 11.177768 46 H 5.499938 4.866895 4.470402 6.054658 9.518176 47 H 9.758749 8.563458 8.810108 10.753463 13.285552 48 H 7.825633 7.159774 6.524761 8.119451 11.945105 41 42 43 44 45 41 H 0.000000 42 H 6.242877 0.000000 43 H 10.485525 7.610380 0.000000 44 H 5.806684 4.167878 9.291128 0.000000 45 H 11.654243 9.146132 2.249349 10.006692 0.000000 46 H 8.509538 8.080243 4.798976 7.538786 4.298494 47 H 13.206998 11.060154 4.700284 11.197284 2.451451 48 H 10.551830 10.217330 6.348167 9.072681 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741426 0.0622863 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2521831356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3020. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1636 1437. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3305 1271. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 3 cycles NFock= 3 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 0.000000435 -0.000003136 -0.000002084 2 9 0.000000297 -0.000002304 -0.000000799 3 9 -0.000000159 0.000001432 -0.000000227 4 8 -0.000000185 0.000001477 0.000000591 5 7 0.000000205 -0.000001163 0.000002829 6 7 0.000000109 -0.000000227 -0.000001337 7 7 -0.000000280 0.000000395 0.000003822 8 7 -0.000000027 -0.000000958 0.000005039 9 7 -0.000000254 0.000002428 -0.000000020 10 6 0.000000009 0.000000089 0.000000086 11 6 0.000000101 -0.000000373 -0.000001662 12 6 0.000000091 -0.000001319 0.000001317 13 6 -0.000000039 0.000000427 -0.000000002 14 6 -0.000000026 0.000001092 -0.000002854 15 6 0.000000209 -0.000001074 -0.000001665 16 6 0.000000106 -0.000000789 -0.000000341 17 6 -0.000000283 0.000001994 0.000000286 18 6 0.000000163 -0.000001209 -0.000001471 19 6 0.000000075 -0.000000468 -0.000000500 20 6 -0.000000294 0.000002353 0.000000271 21 6 0.000000079 -0.000001844 0.000003830 22 6 0.000000424 -0.000002815 -0.000001892 23 6 -0.000000117 0.000001126 -0.000000204 24 6 0.000000084 -0.000000465 -0.000001129 25 6 -0.000000273 0.000000250 0.000005238 26 6 0.000000206 -0.000001366 -0.000001280 27 6 -0.000000129 0.000001215 -0.000000727 28 6 0.000000122 -0.000000641 -0.000000980 29 6 -0.000000210 0.000001974 -0.000000450 30 6 -0.000000069 0.000001043 -0.000000547 31 6 -0.000000273 0.000001770 -0.000000219 32 1 0.000000223 -0.000001349 -0.000002135 33 1 0.000000124 -0.000001499 0.000001434 34 1 0.000000257 -0.000002512 0.000000893 35 1 -0.000000151 0.000002076 -0.000002449 36 1 -0.000000091 0.000001579 -0.000002917 37 1 0.000000063 0.000000723 -0.000004098 38 1 -0.000000250 0.000001538 0.000001808 39 1 -0.000000370 0.000002946 0.000000646 40 1 0.000000195 -0.000001439 -0.000000831 41 1 -0.000000437 0.000003578 0.000000534 42 1 0.000000200 -0.000003068 0.000003521 43 1 0.000000525 -0.000003821 -0.000002004 44 1 -0.000000358 0.000001154 0.000006106 45 1 0.000000374 -0.000002664 -0.000001595 46 1 -0.000000204 0.000001936 -0.000000641 47 1 0.000000191 -0.000001358 -0.000001072 48 1 -0.000000385 0.000003264 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006106 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000026 Search for a local minimum. Step number 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= -9.55D-12 DEPred=-1.35D-12 R= 7.09D+00 Trust test= 7.09D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-9.16045355D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20103 0.79897 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 -0.00000 0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 -0.00000 0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 -0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 -0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 -0.00000 0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 -0.00000 0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 -0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64954 0.00000 0.00000 -0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 -0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 -0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 -0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 -0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 0.00000 -0.00000 1.94263 A16 1.97257 0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 -0.00000 0.00000 1.85446 A18 1.92018 -0.00000 -0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 -0.00000 0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 -0.00000 1.89620 A25 1.94532 0.00000 -0.00000 0.00000 -0.00000 1.94532 A26 1.90526 -0.00000 0.00000 -0.00000 0.00000 1.90526 A27 2.14809 -0.00000 0.00000 -0.00000 0.00000 2.14809 A28 2.10608 0.00000 -0.00000 0.00000 -0.00000 2.10608 A29 2.02901 0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 0.00000 -0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 0.00000 1.89615 A35 1.89052 0.00000 -0.00000 0.00000 -0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 -0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 -0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 0.00000 0.00000 -0.00000 0.00000 1.99993 A46 2.07776 0.00000 -0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 0.00000 -0.00000 2.12410 A51 2.06645 0.00000 -0.00000 0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 0.00000 -0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 -0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 -0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 -0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 -0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 -0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 -0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 -0.00000 0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 0.00000 -0.00000 0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 0.00000 -0.00000 -0.00000 -0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 -0.00000 0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 0.00000 1.39687 D8 3.11396 0.00000 0.00000 -0.00000 0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 -0.00000 0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 -0.00000 0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 -0.00000 0.00000 -0.01046 D16 -0.00372 0.00000 0.00000 -0.00000 0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 0.00000 -3.13848 D18 -3.11543 0.00000 -0.00000 0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 -0.00000 0.00000 -0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 0.00000 0.00000 -0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 -0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 -0.00000 0.00000 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00000 0.00000 1.24660 D32 -2.98885 0.00000 0.00000 -0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 -0.00000 0.00000 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00000 0.00000 -0.82350 D35 1.22424 0.00000 0.00000 -0.00000 0.00000 1.22424 D36 1.17167 0.00000 0.00000 -0.00000 0.00000 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00000 0.00000 -2.94038 D38 -0.89264 0.00000 0.00000 -0.00000 0.00000 -0.89264 D39 1.15748 -0.00000 -0.00000 0.00000 -0.00000 1.15747 D40 -0.92716 0.00000 -0.00000 0.00000 -0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 -0.00000 0.00000 1.12353 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 -0.00000 0.00000 -0.00000 0.00000 -0.98932 D53 2.15723 -0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 0.00000 1.12786 D55 -0.97541 0.00000 0.00000 -0.00000 0.00000 -0.97541 D56 -3.06325 0.00000 0.00000 -0.00000 0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 -0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 -0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 -0.00000 0.00000 -1.02574 D63 1.92718 0.00000 0.00001 -0.00000 0.00001 1.92719 D64 -1.24575 0.00000 0.00001 -0.00000 0.00001 -1.24574 D65 -2.17266 0.00000 0.00001 -0.00000 0.00001 -2.17266 D66 0.93759 0.00000 0.00001 -0.00000 0.00001 0.93760 D67 -0.11052 0.00000 0.00001 -0.00000 0.00001 -0.11051 D68 2.99974 0.00000 0.00001 -0.00000 0.00001 2.99974 D69 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 -0.00000 0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 -0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 -0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12051 0.00000 0.00002 0.00000 0.00002 -3.12049 D90 0.02140 0.00000 0.00002 0.00000 0.00002 0.02142 D91 0.01996 0.00000 0.00002 0.00000 0.00003 0.01999 D92 -3.12131 0.00000 0.00003 0.00000 0.00003 -3.12128 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D101 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D102 0.00199 0.00000 0.00000 -0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00063 D107 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 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=-6.579679D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713794 2.562431 2 9 0 -3.569248 -1.143950 1.731356 3 9 0 -7.010174 -1.112392 -1.438991 4 8 0 -0.873666 0.291258 -1.258021 5 7 0 -2.131459 2.040657 0.731680 6 7 0 1.550469 -1.017449 0.229477 7 7 0 -1.824186 2.743500 -0.380979 8 7 0 -3.485725 3.761330 0.752622 9 7 0 8.661924 0.927578 -1.671006 10 6 0 -1.561455 -0.209443 -0.138602 11 6 0 -0.886588 -1.561876 0.255941 12 6 0 -1.438696 0.801552 1.026229 13 6 0 -3.038261 -0.457417 -0.476341 14 6 0 -0.805195 -2.513052 -0.941172 15 6 0 0.478581 -1.382900 0.865911 16 6 0 -3.968997 -0.908057 0.461434 17 6 0 -3.519365 -0.241677 -1.770111 18 6 0 2.652343 -0.968161 1.054882 19 6 0 -5.304112 -1.135603 0.170115 20 6 0 -4.850931 -0.455920 -2.113843 21 6 0 -3.122951 2.659239 1.391439 22 6 0 2.404350 -1.315421 2.360723 23 6 0 -5.722300 -0.899863 -1.131287 24 6 0 3.949162 -0.565486 0.491107 25 6 0 -2.666631 3.762961 -0.324962 26 6 0 5.113463 -0.519728 1.274019 27 6 0 4.034973 -0.215376 -0.865027 28 6 0 6.325596 -0.137014 0.724147 29 6 0 5.242155 0.168955 -1.426817 30 6 0 6.397466 0.210547 -0.633508 31 6 0 7.645509 0.605729 -1.205346 32 1 0 -1.526746 -2.011917 1.020665 33 1 0 -0.380790 1.026752 1.183410 34 1 0 -1.859958 0.400838 1.948002 35 1 0 -0.152251 -2.099675 -1.711239 36 1 0 -1.796762 -2.677403 -1.370561 37 1 0 -0.403622 -3.479064 -0.624225 38 1 0 -1.072800 1.246448 -1.314458 39 1 0 -2.815689 0.097124 -2.521986 40 1 0 -5.988984 -1.484005 0.933930 41 1 0 -5.210751 -0.284943 -3.122154 42 1 0 -3.536281 2.282168 2.316561 43 1 0 3.087458 -1.360526 3.196793 44 1 0 -2.681022 4.529529 -1.087717 45 1 0 5.079887 -0.786020 2.325159 46 1 0 3.137057 -0.249079 -1.471439 47 1 0 7.218682 -0.105811 1.339010 48 1 0 5.296475 0.437673 -2.476472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610608 4.273448 6.297596 0.000000 5 N 5.075414 3.634324 6.201242 2.932806 0.000000 6 N 2.562361 5.336961 8.722237 3.130781 4.812568 7 N 5.930094 4.755993 6.548417 2.772397 1.351449 8 N 7.155953 5.002666 6.401412 4.786119 2.189792 9 N 9.352613 12.863470 15.806010 9.565716 11.113458 10 C 3.861227 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672120 2.970090 6.386068 2.407791 1.449849 13 C 5.017568 2.372172 4.139056 2.420126 2.919243 14 C 3.916349 4.081279 6.380551 2.822984 5.029282 15 C 1.749924 4.146205 7.840102 3.023650 4.307095 16 C 5.229516 1.352089 3.591953 3.738444 3.484896 17 C 6.259357 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260728 9.980203 4.400954 5.660584 19 C 6.536792 2.333944 2.345295 4.868713 4.524347 20 C 7.405310 4.111162 2.355570 4.136345 4.661055 21 C 5.958784 3.844343 6.111223 4.205503 1.342007 22 C 1.711966 6.009108 10.154423 5.140243 5.872869 23 C 7.497864 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641946 11.141429 5.201262 6.619956 25 C 7.072233 5.396382 6.623934 4.017219 2.090271 26 C 4.702262 8.717126 12.437614 6.550926 7.703155 27 C 4.977246 8.088735 11.096367 4.950339 6.757517 28 C 6.077374 9.996816 13.545231 7.479424 8.732931 29 C 6.294723 9.451910 12.319154 6.119372 7.907753 30 C 6.767011 10.332601 13.496807 7.298348 8.829247 31 C 8.191564 11.724179 14.757898 8.525139 10.069766 32 H 2.767124 2.330292 6.076762 3.305078 4.107621 33 H 3.270274 3.895954 7.443229 2.597011 2.072897 34 H 3.416087 2.314082 6.347149 3.356093 2.059650 35 H 4.385223 4.943757 6.933971 2.538189 5.198795 36 H 4.784489 3.887811 5.443676 3.110903 5.176054 37 H 3.821727 4.585052 7.064807 3.852008 5.940642 38 H 5.207868 4.606869 6.389996 0.977358 2.436844 39 H 6.469666 4.494334 4.497723 2.325242 3.851212 40 H 6.938362 2.570340 2.609920 5.841463 5.229211 41 H 8.360997 5.195092 2.599159 4.755766 5.453668 42 H 5.866383 3.475893 6.139637 4.881688 2.131596 43 H 2.446067 6.819541 11.113696 6.185811 6.699397 44 H 8.005364 6.397225 7.120128 4.610692 3.131567 45 H 4.432918 8.676881 12.666686 7.031678 7.907767 46 H 4.909958 7.485533 10.183941 4.052580 6.152551 47 H 6.775320 10.844865 14.532406 8.508132 9.612559 48 H 7.118627 9.940241 12.447195 6.291001 8.248393 6 7 8 9 10 6 N 0.000000 7 N 5.089763 0.000000 8 N 6.962302 2.254271 0.000000 9 N 7.613656 10.720086 12.707064 0.000000 10 C 3.236113 2.974499 4.501570 10.399931 0.000000 11 C 2.497268 4.452080 5.944638 10.054083 1.562109 12 C 3.588688 2.428991 3.609082 10.455309 1.547260 13 C 4.676351 3.424754 4.416832 11.842287 1.535094 14 C 3.025955 5.383633 7.030082 10.099353 2.553951 15 C 1.299056 4.887192 6.495510 8.873632 2.558866 16 C 5.525421 4.317840 4.703352 12.940519 2.577666 17 C 5.504852 3.703323 4.731741 12.237679 2.548779 18 C 1.377625 5.989778 7.754696 6.865810 4.444789 19 C 6.855857 5.240327 5.256025 14.237156 3.867889 20 C 6.839912 4.732895 5.278788 13.590711 3.844864 21 C 6.058799 2.198944 1.324499 12.298800 3.606748 22 C 2.315191 6.470879 7.940551 7.774517 4.816370 23 C 7.399910 5.388167 5.502554 14.509884 4.332982 24 C 2.454883 6.711295 8.606234 5.395748 5.557896 25 C 6.398723 1.323689 1.353553 11.755313 4.127486 26 C 3.746160 7.843382 9.620048 4.833160 6.829810 27 C 2.830904 6.581717 8.659785 4.833696 5.643380 28 C 4.880748 8.714219 10.557457 3.511202 7.934429 29 C 4.216563 7.593104 9.686640 3.511404 6.934825 30 C 5.074061 8.606694 10.592775 2.591969 7.985346 31 C 6.468611 9.742934 11.734386 1.163411 9.304334 32 H 3.329294 4.966595 6.102444 10.940508 2.143366 33 H 2.969597 2.734580 4.159821 9.483049 2.160987 34 H 4.073804 3.303558 3.919816 11.139330 2.194416 35 H 2.799437 5.293515 7.178721 9.319633 2.834081 36 H 4.064422 5.510555 6.986972 11.066629 2.768378 37 H 3.256813 6.387290 7.988640 10.134021 3.502403 38 H 3.793482 1.917584 4.052117 9.746469 1.934177 39 H 5.279788 3.545461 4.959678 11.539039 2.710647 40 H 7.586652 6.078349 5.814870 15.074831 4.730523 41 H 7.581827 5.306066 5.861905 14.000970 4.714302 42 H 6.412364 3.228129 2.153226 12.904720 4.016950 43 H 3.359316 7.332648 8.684129 7.746326 5.836287 44 H 7.099963 2.103223 2.150471 11.915397 4.961059 45 H 4.111233 8.212607 9.824508 5.633536 7.107038 46 H 2.449646 5.895639 8.055499 5.652301 4.884059 47 H 5.847288 9.635891 11.396619 3.494429 8.904206 48 H 4.844801 7.772499 9.929792 3.495001 7.274311 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070551 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814834 4.491105 17 C 3.574819 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457500 5.915106 4.280829 2.221027 19 C 4.438874 4.407601 2.451923 4.834520 5.829651 20 C 4.749214 4.804648 2.442783 4.687743 6.175915 21 C 4.910039 2.533988 3.634463 6.129083 5.439310 22 C 3.914219 4.586005 6.197347 4.757941 2.438770 23 C 5.074128 5.089101 2.797995 5.178460 6.532461 24 C 4.942932 5.584278 7.054907 5.333700 3.585188 25 C 5.644457 3.479006 4.239413 6.575181 6.147391 26 C 6.174395 6.688644 8.337760 6.626532 4.732203 27 C 5.224117 5.879800 7.088039 5.358390 4.123977 28 C 7.366481 7.826646 9.445933 7.698508 5.979959 29 C 6.587028 7.145025 8.358291 6.633209 5.509672 30 C 7.549175 8.031777 9.460646 7.706555 6.310351 31 C 8.923595 9.356337 10.761257 9.011714 7.720725 32 H 1.094141 2.814852 2.634801 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150203 2.577935 34 H 2.768170 1.089816 2.828858 4.236816 3.133912 35 H 2.167550 4.191156 3.542743 1.090972 2.748348 36 H 2.172171 4.239805 2.696161 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787453 3.751568 39 H 3.767040 3.870680 2.131130 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607728 6.468713 41 H 5.633869 5.711213 3.427796 5.397229 7.034108 42 H 5.103303 2.873507 3.943812 6.408259 5.626386 43 H 4.947948 5.465528 7.199441 5.796880 3.498536 44 H 6.490811 4.462057 5.036967 7.289592 6.982590 45 H 6.362581 6.833705 8.594225 6.948795 4.863917 46 H 4.571322 5.317864 6.258448 4.576910 3.717021 47 H 8.305935 8.710414 10.422283 8.681972 6.876317 48 H 7.049435 7.600253 8.617977 6.949410 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648153 6.826298 0.000000 19 C 1.385344 2.783685 8.007249 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782368 4.309044 6.828273 4.544218 4.997713 22 C 6.662791 7.301172 1.373794 8.015702 8.567356 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925622 7.810049 1.470282 9.276377 9.178204 25 C 4.912534 4.341974 7.251136 5.585458 5.076438 26 C 9.127002 9.158043 2.511219 10.493988 10.524772 27 C 8.142656 7.608410 2.482821 9.441232 8.976453 28 C 10.326770 10.156552 3.780605 11.685643 11.535626 29 C 9.464184 8.777853 3.762843 10.745968 10.135722 30 C 10.483975 9.991993 4.273869 11.806137 11.364947 31 C 11.830742 11.211221 5.702409 13.138372 12.574318 32 H 2.737852 3.859108 4.307596 3.969869 4.826642 33 H 4.140044 4.492533 3.632643 5.471896 5.749118 34 H 2.893291 4.121992 4.799238 4.169380 5.116496 35 H 4.550605 3.846177 4.098475 5.568716 4.994158 36 H 3.347446 3.009945 5.347786 4.129448 3.849079 37 H 4.527762 4.636980 4.296855 5.489772 5.580047 38 H 4.022890 2.899624 4.939125 5.077611 4.220350 39 H 3.352806 1.084095 6.620287 3.867722 2.148173 40 H 2.152978 3.867071 8.657555 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715679 4.803224 7.103206 4.406088 5.371583 43 H 7.581588 8.340987 2.220599 8.923554 9.593706 44 H 5.798801 4.892125 7.953622 6.368396 5.533186 45 H 9.239625 9.540162 2.745860 10.611026 10.882778 46 H 7.393663 6.663123 2.671015 8.644881 8.016447 47 H 11.250684 11.179926 4.655730 12.619317 12.558675 48 H 9.812811 8.870146 4.630147 11.038662 10.193128 21 22 23 24 25 21 C 0.000000 22 C 6.876662 0.000000 23 C 5.078185 8.854900 0.000000 24 C 7.824592 2.538564 9.812296 0.000000 25 C 2.091044 7.662748 5.632868 7.947965 0.000000 26 C 8.829390 3.025450 11.106023 1.403794 9.023748 27 C 8.036848 3.778160 9.784876 1.403225 7.812191 28 C 9.876201 4.409444 12.213778 2.425971 9.857514 29 C 9.171645 4.960037 11.020389 2.426864 8.756704 30 C 10.036675 5.219097 12.180703 2.803779 9.740262 31 C 11.265874 6.624003 13.452531 4.232337 10.820509 32 H 4.950257 4.211220 4.844609 5.688424 6.038151 33 H 3.198083 3.824767 6.131997 4.665083 3.871317 34 H 2.646750 4.615214 5.107986 6.066482 4.137748 35 H 6.410844 4.871564 5.727245 4.901598 6.527968 36 H 6.153631 5.781592 4.315872 6.398566 6.582419 37 H 7.009737 4.634218 5.932767 5.355337 7.593267 38 H 3.677088 5.671040 5.124261 5.635892 3.138827 39 H 4.687616 7.285941 3.372894 7.435120 4.276388 40 H 5.058649 8.515410 2.162745 9.990322 6.336679 41 H 5.779243 9.439999 2.145544 9.850806 5.539166 42 H 1.081145 6.945191 5.176065 8.214212 3.150664 43 H 7.614919 1.080595 9.826308 2.948789 8.471270 44 H 3.136799 8.480341 6.223308 8.509478 1.081494 45 H 8.945847 2.727642 11.342276 2.165853 9.366158 46 H 7.472756 4.044676 8.889737 2.147374 7.147983 47 H 10.705027 5.068022 13.198556 3.408812 10.745027 48 H 9.528002 5.902218 11.180873 3.410001 8.893682 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520931 8.394568 33 H 5.708470 5.023738 6.822089 6.258324 7.064853 34 H 7.066137 6.560722 8.293998 7.866587 8.653639 35 H 6.255856 4.668994 7.193445 5.858941 7.028331 36 H 7.707176 6.350298 8.764364 7.592843 8.719454 37 H 6.542112 5.514597 7.633465 6.769564 7.737450 38 H 6.934655 5.331817 7.797830 6.407205 7.572428 39 H 8.812583 7.055122 9.703365 8.132245 9.405395 40 H 11.149431 10.262816 12.389806 11.594994 12.599703 41 H 11.223674 9.517504 12.161547 10.599219 11.882323 42 H 9.151808 8.583945 10.278368 9.774430 10.567585 43 H 2.916968 4.325221 4.253998 5.325393 5.300531 44 H 9.582629 8.226075 10.304302 9.050211 10.063740 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384802 3.251648 0.000000 34 H 10.016960 2.606218 1.778850 0.000000 35 H 8.269232 3.059450 4.266822 4.749618 0.000000 36 H 9.998136 2.496746 4.716833 4.526855 1.776020 37 H 9.044985 2.473781 4.854941 4.877592 1.774120 38 H 8.742502 4.034329 2.601248 3.460971 3.493048 39 H 10.555988 4.319700 4.530221 4.581098 3.546426 40 H 13.958614 4.494194 6.149632 4.650788 6.437657 41 H 13.028848 5.806659 6.602042 6.115929 5.556290 42 H 11.842580 4.914951 3.580114 2.546624 6.846559 43 H 6.634819 5.143027 4.667071 5.398038 5.927127 44 H 11.047501 6.969085 4.766396 5.189974 7.122486 45 H 4.580813 6.844862 5.865896 7.050697 6.737467 46 H 4.596482 5.573978 4.588161 6.089756 3.781766 47 H 2.676233 8.956399 7.684978 9.113137 8.222540 48 H 2.676185 8.049025 6.780346 8.413790 6.059070 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990474 4.822312 0.000000 39 H 3.172065 4.712609 2.411790 0.000000 40 H 4.930478 6.132241 6.056360 4.951074 0.000000 41 H 4.521866 6.288923 4.768183 2.498500 4.300607 42 H 6.420135 7.187041 4.508409 5.357724 4.702284 43 H 6.815460 5.592497 6.667492 8.347235 9.355084 44 H 7.266484 8.339001 3.662841 4.660630 7.154877 45 H 8.032682 6.783821 7.431911 9.306712 11.177773 46 H 5.499954 4.866927 4.470363 6.054642 9.518165 47 H 9.758744 8.563448 8.810117 10.753468 13.285554 48 H 7.825646 7.159801 6.524727 8.119436 11.945094 41 42 43 44 45 41 H 0.000000 42 H 6.242878 0.000000 43 H 10.485526 7.610384 0.000000 44 H 5.806686 4.167878 9.291132 0.000000 45 H 11.654250 9.146158 2.249351 10.006722 0.000000 46 H 8.509527 8.080197 4.798975 7.538725 4.298494 47 H 13.207001 11.060166 4.700285 11.197299 2.451451 48 H 10.551819 10.217284 6.348166 9.072617 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741423 0.0622864 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2524191374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2412 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3360 2811. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000455 -0.000003125 -0.000002146 2 9 0.000000296 -0.000002311 -0.000000782 3 9 -0.000000181 0.000001428 -0.000000238 4 8 -0.000000190 0.000001480 0.000000599 5 7 -0.000000060 -0.000001022 0.000003033 6 7 0.000000036 -0.000000246 -0.000001382 7 7 -0.000000144 0.000000343 0.000003740 8 7 -0.000000059 -0.000001146 0.000005277 9 7 -0.000000322 0.000002398 0.000000011 10 6 -0.000000031 0.000000058 0.000000095 11 6 0.000000108 -0.000000371 -0.000001654 12 6 0.000000123 -0.000001356 0.000001303 13 6 -0.000000082 0.000000420 -0.000000008 14 6 -0.000000027 0.000001093 -0.000002855 15 6 0.000000165 -0.000001083 -0.000001628 16 6 0.000000115 -0.000000760 -0.000000451 17 6 -0.000000215 0.000001993 0.000000375 18 6 0.000000226 -0.000001201 -0.000001436 19 6 0.000000105 -0.000000471 -0.000000484 20 6 -0.000000296 0.000002361 0.000000245 21 6 0.000000130 -0.000001889 0.000003797 22 6 0.000000388 -0.000002828 -0.000001826 23 6 -0.000000121 0.000001110 -0.000000148 24 6 0.000000106 -0.000000448 -0.000001172 25 6 -0.000000244 0.000000327 0.000005101 26 6 0.000000194 -0.000001360 -0.000001255 27 6 -0.000000116 0.000001213 -0.000000745 28 6 0.000000102 -0.000000642 -0.000000902 29 6 -0.000000274 0.000001940 -0.000000469 30 6 -0.000000164 0.000001018 -0.000000549 31 6 -0.000000056 0.000001843 -0.000000318 32 1 0.000000249 -0.000001344 -0.000002146 33 1 0.000000124 -0.000001492 0.000001434 34 1 0.000000270 -0.000002494 0.000000868 35 1 -0.000000157 0.000002070 -0.000002446 36 1 -0.000000077 0.000001580 -0.000002913 37 1 0.000000061 0.000000727 -0.000004104 38 1 -0.000000247 0.000001546 0.000001799 39 1 -0.000000376 0.000002954 0.000000642 40 1 0.000000197 -0.000001441 -0.000000840 41 1 -0.000000448 0.000003584 0.000000518 42 1 0.000000246 -0.000003016 0.000003405 43 1 0.000000533 -0.000003815 -0.000002001 44 1 -0.000000357 0.000001191 0.000006073 45 1 0.000000372 -0.000002633 -0.000001584 46 1 -0.000000198 0.000001905 -0.000000649 47 1 0.000000209 -0.000001327 -0.000001059 48 1 -0.000000368 0.000003236 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006073 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000028 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= 3.55D-11 DEPred=-6.58D-12 R=-5.39D+00 Trust test=-5.39D+00 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.98378311D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35352 0.64648 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 -0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 -0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62128 0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 0.00000 2.65279 R41 2.65171 0.00000 -0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 0.00000 -0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86956 0.00000 0.00000 0.00000 0.00000 1.86956 A3 2.09797 0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 0.00000 2.27454 A6 1.95681 0.00000 -0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 0.00000 -0.00000 0.00000 0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 0.00000 -0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 0.00000 -0.00000 0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 0.00000 0.00000 1.89615 A35 1.89052 -0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 0.00000 1.98167 A37 2.10793 0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 -0.00000 0.00000 0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 -0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 -0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 -0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 -0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 -0.00000 0.00000 0.00000 2.08490 A62 2.12927 -0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 -0.00000 0.00000 0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 -0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 -0.00000 0.00000 0.00000 -0.72555 D7 1.39687 -0.00000 -0.00000 0.00000 0.00000 1.39688 D8 3.11396 0.00000 -0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 0.00000 -0.00000 0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 -0.00000 0.00000 0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 0.00000 -0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 -0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 -0.00000 0.00000 -0.00000 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 -0.00000 0.00000 0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92454 -0.00000 -0.00000 0.00000 -0.00000 -0.92454 D31 1.24660 0.00000 -0.00000 0.00000 -0.00000 1.24660 D32 -2.98885 -0.00000 -0.00000 0.00000 -0.00000 -2.98885 D33 -2.99464 -0.00000 -0.00000 0.00000 -0.00000 -2.99464 D34 -0.82350 0.00000 -0.00000 0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00000 0.00000 -0.00000 1.22424 D36 1.17167 -0.00000 -0.00000 0.00000 -0.00000 1.17167 D37 -2.94038 0.00000 -0.00000 0.00000 -0.00000 -2.94038 D38 -0.89264 -0.00000 -0.00000 0.00000 -0.00000 -0.89264 D39 1.15747 0.00000 0.00000 -0.00000 -0.00000 1.15747 D40 -0.92716 -0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 0.00000 -0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 0.00000 -0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 -0.00000 -0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 -0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 -0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 -0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 0.00000 1.06210 D62 -1.02574 -0.00000 -0.00000 0.00000 0.00000 -1.02574 D63 1.92719 -0.00000 -0.00000 0.00000 -0.00000 1.92719 D64 -1.24574 -0.00000 -0.00000 0.00000 -0.00000 -1.24574 D65 -2.17266 -0.00000 -0.00000 0.00000 -0.00000 -2.17266 D66 0.93760 -0.00000 -0.00000 0.00000 -0.00000 0.93760 D67 -0.11051 -0.00000 -0.00000 0.00000 -0.00000 -0.11051 D68 2.99974 -0.00000 -0.00000 0.00000 -0.00000 2.99974 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 -0.00000 0.00000 0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 -0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12049 -0.00000 -0.00002 -0.00000 -0.00002 -3.12051 D90 0.02142 -0.00000 -0.00002 -0.00000 -0.00002 0.02141 D91 0.01999 -0.00000 -0.00002 -0.00000 -0.00002 0.01997 D92 -3.12128 -0.00000 -0.00002 -0.00000 -0.00002 -3.12130 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D102 0.00199 -0.00000 -0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00064 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 -0.00000 0.00000 0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.637368D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713794 2.562428 2 9 0 -3.569248 -1.143955 1.731354 3 9 0 -7.010174 -1.112390 -1.438993 4 8 0 -0.873666 0.291260 -1.258020 5 7 0 -2.131460 2.040656 0.731685 6 7 0 1.550469 -1.017449 0.229475 7 7 0 -1.824186 2.743501 -0.380973 8 7 0 -3.485725 3.761329 0.752630 9 7 0 8.661926 0.927573 -1.671006 10 6 0 -1.561455 -0.209443 -0.138602 11 6 0 -0.886587 -1.561876 0.255938 12 6 0 -1.438697 0.801550 1.026231 13 6 0 -3.038261 -0.457417 -0.476342 14 6 0 -0.805195 -2.513050 -0.941176 15 6 0 0.478581 -1.382900 0.865908 16 6 0 -3.968997 -0.908059 0.461433 17 6 0 -3.519366 -0.241673 -1.770111 18 6 0 2.652343 -0.968160 1.054880 19 6 0 -5.304113 -1.135604 0.170114 20 6 0 -4.850932 -0.455916 -2.113843 21 6 0 -3.122952 2.659236 1.391445 22 6 0 2.404349 -1.315421 2.360721 23 6 0 -5.722300 -0.899861 -1.131288 24 6 0 3.949163 -0.565486 0.491106 25 6 0 -2.666631 3.762962 -0.324954 26 6 0 5.113459 -0.519709 1.274022 27 6 0 4.034978 -0.215395 -0.865033 28 6 0 6.325593 -0.136996 0.724151 29 6 0 5.242160 0.168934 -1.426824 30 6 0 6.397468 0.210545 -0.633508 31 6 0 7.645511 0.605725 -1.205347 32 1 0 -1.526746 -2.011919 1.020662 33 1 0 -0.380791 1.026750 1.183414 34 1 0 -1.859959 0.400834 1.948003 35 1 0 -0.152251 -2.099671 -1.711242 36 1 0 -1.796761 -2.677400 -1.370565 37 1 0 -0.403622 -3.479062 -0.624231 38 1 0 -1.072800 1.246451 -1.314455 39 1 0 -2.815690 0.097130 -2.521985 40 1 0 -5.988984 -1.484008 0.933928 41 1 0 -5.210752 -0.284936 -3.122154 42 1 0 -3.536283 2.282163 2.316565 43 1 0 3.087458 -1.360527 3.196791 44 1 0 -2.681022 4.529532 -1.087708 45 1 0 5.079879 -0.785982 2.325167 46 1 0 3.137065 -0.249113 -1.471449 47 1 0 7.218674 -0.105777 1.339019 48 1 0 5.296484 0.437636 -2.476482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610607 4.273448 6.297596 0.000000 5 N 5.075411 3.634325 6.201241 2.932806 0.000000 6 N 2.562361 5.336961 8.722237 3.130781 4.812569 7 N 5.930092 4.755994 6.548417 2.772397 1.351449 8 N 7.155951 5.002668 6.401412 4.786119 2.189792 9 N 9.352613 12.863472 15.806012 9.565718 11.113463 10 C 3.861225 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392979 3.841130 12 C 3.672117 2.970091 6.386068 2.407791 1.449849 13 C 5.017567 2.372172 4.139056 2.420126 2.919244 14 C 3.916350 4.081278 6.380552 2.822983 5.029282 15 C 1.749924 4.146205 7.840102 3.023650 4.307095 16 C 5.229515 1.352089 3.591953 3.738444 3.484896 17 C 6.259357 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260728 9.980203 4.400953 5.660583 19 C 6.536792 2.333944 2.345295 4.868713 4.524347 20 C 7.405310 4.111162 2.355570 4.136345 4.661054 21 C 5.958782 3.844344 6.111223 4.205503 1.342007 22 C 1.711966 6.009107 10.154423 5.140242 5.872867 23 C 7.497864 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641946 11.141429 5.201262 6.619956 25 C 7.072230 5.396384 6.623935 4.017219 2.090271 26 C 4.702262 8.717123 12.437612 6.550921 7.703145 27 C 4.977247 8.088740 11.096370 4.950346 6.757531 28 C 6.077374 9.996814 13.545230 7.479420 8.732924 29 C 6.294724 9.451914 12.319157 6.119378 7.907766 30 C 6.767011 10.332602 13.496808 7.298350 8.829250 31 C 8.191564 11.724180 14.757900 8.525141 10.069770 32 H 2.767124 2.330292 6.076763 3.305078 4.107621 33 H 3.270271 3.895954 7.443229 2.597011 2.072897 34 H 3.416085 2.314082 6.347149 3.356093 2.059650 35 H 4.385224 4.943757 6.933971 2.538189 5.198795 36 H 4.784490 3.887810 5.443676 3.110903 5.176054 37 H 3.821729 4.585052 7.064808 3.852008 5.940642 38 H 5.207866 4.606869 6.389996 0.977358 2.436843 39 H 6.469665 4.494334 4.497723 2.325242 3.851212 40 H 6.938362 2.570340 2.609920 5.841463 5.229212 41 H 8.360996 5.195092 2.599159 4.755767 5.453668 42 H 5.866381 3.475895 6.139636 4.881688 2.131596 43 H 2.446067 6.819541 11.113696 6.185810 6.699395 44 H 8.005361 6.397226 7.120129 4.610692 3.131567 45 H 4.432918 8.676875 12.666682 7.031669 7.907748 46 H 4.909959 7.485541 10.183946 4.052594 6.152576 47 H 6.775319 10.844861 14.532404 8.508127 9.612546 48 H 7.118627 9.940247 12.447200 6.291011 8.248415 6 7 8 9 10 6 N 0.000000 7 N 5.089763 0.000000 8 N 6.962303 2.254271 0.000000 9 N 7.613656 10.720090 12.707069 0.000000 10 C 3.236113 2.974499 4.501570 10.399933 0.000000 11 C 2.497268 4.452080 5.944639 10.054083 1.562109 12 C 3.588690 2.428991 3.609082 10.455312 1.547260 13 C 4.676351 3.424755 4.416832 11.842289 1.535094 14 C 3.025954 5.383633 7.030082 10.099353 2.553951 15 C 1.299056 4.887191 6.495510 8.873633 2.558866 16 C 5.525421 4.317841 4.703353 12.940520 2.577666 17 C 5.504852 3.703323 4.731741 12.237681 2.548779 18 C 1.377625 5.989776 7.754696 6.865810 4.444789 19 C 6.855857 5.240328 5.256026 14.237158 3.867889 20 C 6.839912 4.732895 5.278788 13.590713 3.844864 21 C 6.058800 2.198944 1.324499 12.298805 3.606748 22 C 2.315191 6.470876 7.940549 7.774517 4.816369 23 C 7.399911 5.388167 5.502554 14.509886 4.332982 24 C 2.454883 6.711295 8.606235 5.395748 5.557896 25 C 6.398723 1.323689 1.353553 11.755318 4.127486 26 C 3.746160 7.843371 9.620036 4.833161 6.829806 27 C 2.830905 6.581732 8.659800 4.833696 5.643386 28 C 4.880748 8.714210 10.557448 3.511202 7.934426 29 C 4.216564 7.593119 9.686656 3.511404 6.934830 30 C 5.074061 8.606697 10.592778 2.591969 7.985348 31 C 6.468611 9.742938 11.734390 1.163411 9.304336 32 H 3.329294 4.966596 6.102445 10.940509 2.143366 33 H 2.969599 2.734580 4.159821 9.483053 2.160987 34 H 4.073806 3.303558 3.919816 11.139334 2.194416 35 H 2.799436 5.293515 7.178721 9.319632 2.834081 36 H 4.064421 5.510555 6.986973 11.066628 2.768378 37 H 3.256812 6.387290 7.988640 10.134019 3.502403 38 H 3.793482 1.917584 4.052117 9.746472 1.934177 39 H 5.279788 3.545461 4.959678 11.539041 2.710647 40 H 7.586652 6.078350 5.814872 15.074833 4.730523 41 H 7.581827 5.306065 5.861904 14.000972 4.714302 42 H 6.412366 3.228129 2.153226 12.904725 4.016950 43 H 3.359316 7.332645 8.684127 7.746325 5.836286 44 H 7.099963 2.103223 2.150471 11.915402 4.961059 45 H 4.111233 8.212586 9.824484 5.633537 7.107030 46 H 2.449646 5.895667 8.055527 5.652301 4.884071 47 H 5.847288 9.635875 11.396602 3.494430 8.904201 48 H 4.844801 7.772523 9.929818 3.495001 7.274319 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070551 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814834 4.491106 17 C 3.574819 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457500 5.915106 4.280829 2.221027 19 C 4.438874 4.407601 2.451923 4.834520 5.829651 20 C 4.749215 4.804648 2.442783 4.687743 6.175915 21 C 4.910040 2.533988 3.634463 6.129084 5.439310 22 C 3.914219 4.586004 6.197346 4.757942 2.438770 23 C 5.074128 5.089101 2.797995 5.178460 6.532462 24 C 4.942932 5.584279 7.054908 5.333700 3.585189 25 C 5.644457 3.479007 4.239413 6.575181 6.147391 26 C 6.174396 6.688637 8.337757 6.626536 4.732203 27 C 5.224117 5.879811 7.088044 5.358385 4.123977 28 C 7.366481 7.826641 9.445931 7.698511 5.979959 29 C 6.587028 7.145035 8.358296 6.633204 5.509673 30 C 7.549175 8.031780 9.460647 7.706554 6.310351 31 C 8.923595 9.356341 10.761259 9.011713 7.720726 32 H 1.094141 2.814852 2.634801 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150203 2.577935 34 H 2.768170 1.089816 2.828858 4.236816 3.133913 35 H 2.167550 4.191156 3.542743 1.090972 2.748348 36 H 2.172171 4.239804 2.696161 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222966 2.410524 2.732880 3.787453 3.751568 39 H 3.767041 3.870679 2.131130 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607728 6.468714 41 H 5.633869 5.711213 3.427796 5.397230 7.034108 42 H 5.103303 2.873507 3.943812 6.408260 5.626387 43 H 4.947948 5.465527 7.199440 5.796881 3.498536 44 H 6.490811 4.462057 5.036967 7.289592 6.982590 45 H 6.362581 6.833690 8.594219 6.948802 4.863917 46 H 4.571323 5.317884 6.258456 4.576900 3.717021 47 H 8.305935 8.710405 10.422279 8.681977 6.876317 48 H 7.049435 7.600269 8.617984 6.949402 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648153 6.826298 0.000000 19 C 1.385344 2.783685 8.007249 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782368 4.309043 6.828273 4.544219 4.997713 22 C 6.662791 7.301171 1.373794 8.015702 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925622 7.810049 1.470282 9.276377 9.178204 25 C 4.912535 4.341974 7.251134 5.585459 5.076438 26 C 9.127000 9.158041 2.511219 10.493985 10.524770 27 C 8.142660 7.608414 2.482822 9.441236 8.976457 28 C 10.326768 10.156550 3.780605 11.685641 11.535624 29 C 9.464188 8.777858 3.762843 10.745971 10.135726 30 C 10.483977 9.991994 4.273869 11.806138 11.364948 31 C 11.830743 11.211222 5.702409 13.138374 12.574320 32 H 2.737853 3.859108 4.307596 3.969869 4.826643 33 H 4.140044 4.492533 3.632643 5.471896 5.749118 34 H 2.893291 4.121991 4.799238 4.169379 5.116496 35 H 4.550605 3.846178 4.098475 5.568716 4.994159 36 H 3.347446 3.009945 5.347786 4.129448 3.849080 37 H 4.527762 4.636981 4.296856 5.489771 5.580047 38 H 4.022890 2.899624 4.939124 5.077611 4.220350 39 H 3.352806 1.084095 6.620286 3.867722 2.148174 40 H 2.152978 3.867071 8.657556 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715680 4.803223 7.103206 4.406088 5.371582 43 H 7.581587 8.340987 2.220599 8.923554 9.593706 44 H 5.798803 4.892125 7.953621 6.368397 5.533186 45 H 9.239619 9.540156 2.745860 10.611021 10.882774 46 H 7.393670 6.663132 2.671015 8.644887 8.016453 47 H 11.250680 11.179922 4.655730 12.619314 12.558672 48 H 9.812817 8.870154 4.630147 11.038668 10.193134 21 22 23 24 25 21 C 0.000000 22 C 6.876660 0.000000 23 C 5.078185 8.854900 0.000000 24 C 7.824592 2.538564 9.812296 0.000000 25 C 2.091044 7.662745 5.632868 7.947965 0.000000 26 C 8.829379 3.025449 11.106021 1.403794 9.023735 27 C 8.036863 3.778160 9.784879 1.403225 7.812207 28 C 9.876193 4.409444 12.213777 2.425971 9.857504 29 C 9.171660 4.960037 11.020393 2.426864 8.756720 30 C 10.036678 5.219097 12.180704 2.803780 9.740265 31 C 11.265878 6.624003 13.452533 4.232337 10.820513 32 H 4.950257 4.211220 4.844609 5.688424 6.038152 33 H 3.198082 3.824765 6.131997 4.665084 3.871317 34 H 2.646750 4.615214 5.107986 6.066484 4.137748 35 H 6.410845 4.871564 5.727245 4.901597 6.527968 36 H 6.153631 5.781593 4.315872 6.398566 6.582420 37 H 7.009737 4.634219 5.932767 5.355337 7.593267 38 H 3.677088 5.671038 5.124261 5.635892 3.138827 39 H 4.687615 7.285940 3.372894 7.435120 4.276388 40 H 5.058650 8.515410 2.162745 9.990322 6.336680 41 H 5.779242 9.439999 2.145544 9.850807 5.539166 42 H 1.081145 6.945190 5.176064 8.214213 3.150664 43 H 7.614917 1.080595 9.826308 2.948789 8.471267 44 H 3.136799 8.480338 6.223309 8.509477 1.081494 45 H 8.945826 2.727642 11.342272 2.165853 9.366134 46 H 7.472782 4.044676 8.889743 2.147374 7.148013 47 H 10.705012 5.068021 13.198553 3.408812 10.745009 48 H 9.528025 5.902218 11.180878 3.410001 8.893709 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520930 8.394569 33 H 5.708461 5.023752 6.822083 6.258336 7.064856 34 H 7.066131 6.560732 8.293994 7.866596 8.653642 35 H 6.255860 4.668989 7.193448 5.858936 7.028330 36 H 7.707180 6.350293 8.764367 7.592839 8.719453 37 H 6.542119 5.514588 7.633470 6.769556 7.737448 38 H 6.934648 5.331827 7.797824 6.407215 7.572430 39 H 8.812579 7.055127 9.703363 8.132249 9.405396 40 H 11.149429 10.262820 12.389804 11.594998 12.599705 41 H 11.223672 9.517508 12.161546 10.599223 11.882324 42 H 9.151798 8.583959 10.278361 9.774444 10.567589 43 H 2.916967 4.325221 4.253998 5.325393 5.300531 44 H 9.582616 8.226091 10.304291 9.050228 10.063742 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384806 3.251647 0.000000 34 H 10.016964 2.606218 1.778850 0.000000 35 H 8.269231 3.059450 4.266822 4.749618 0.000000 36 H 9.998135 2.496746 4.716833 4.526855 1.776020 37 H 9.044983 2.473781 4.854941 4.877592 1.774120 38 H 8.742504 4.034329 2.601248 3.460971 3.493048 39 H 10.555990 4.319701 4.530221 4.581097 3.546427 40 H 13.958615 4.494195 6.149632 4.650787 6.437656 41 H 13.028849 5.806660 6.602041 6.115928 5.556291 42 H 11.842585 4.914951 3.580114 2.546625 6.846559 43 H 6.634819 5.143027 4.667069 5.398037 5.927128 44 H 11.047505 6.969086 4.766396 5.189974 7.122486 45 H 4.580813 6.844863 5.865878 7.050684 6.737474 46 H 4.596482 5.573978 4.588184 6.089773 3.781754 47 H 2.676233 8.956400 7.684967 9.113129 8.222545 48 H 2.676185 8.049025 6.780365 8.413804 6.059062 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990474 4.822312 0.000000 39 H 3.172066 4.712610 2.411790 0.000000 40 H 4.930477 6.132241 6.056360 4.951074 0.000000 41 H 4.521867 6.288924 4.768183 2.498500 4.300607 42 H 6.420135 7.187042 4.508409 5.357723 4.702284 43 H 6.815460 5.592499 6.667490 8.347234 9.355084 44 H 7.266484 8.339001 3.662841 4.660630 7.154878 45 H 8.032688 6.783835 7.431897 9.306706 11.177769 46 H 5.499945 4.866910 4.470383 6.054651 9.518171 47 H 9.758749 8.563458 8.810108 10.753464 13.285551 48 H 7.825639 7.159788 6.524743 8.119444 11.945099 41 42 43 44 45 41 H 0.000000 42 H 6.242877 0.000000 43 H 10.485526 7.610383 0.000000 44 H 5.806686 4.167878 9.291129 0.000000 45 H 11.654245 9.146138 2.249350 10.006697 0.000000 46 H 8.509533 8.080221 4.798976 7.538756 4.298494 47 H 13.206998 11.060152 4.700284 11.197280 2.451451 48 H 10.551825 10.217306 6.348167 9.072646 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741423 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2523497848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 556. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1449 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3528 232. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000440 -0.000003152 -0.000002066 2 9 0.000000311 -0.000002315 -0.000000743 3 9 -0.000000144 0.000001435 -0.000000227 4 8 -0.000000211 0.000001486 0.000000606 5 7 -0.000000030 -0.000000929 0.000002910 6 7 0.000000112 -0.000000231 -0.000001351 7 7 -0.000000139 0.000000361 0.000003710 8 7 -0.000000067 -0.000001165 0.000005327 9 7 -0.000000291 0.000002407 -0.000000001 10 6 -0.000000000 0.000000075 0.000000074 11 6 0.000000101 -0.000000387 -0.000001707 12 6 0.000000117 -0.000001368 0.000001314 13 6 -0.000000024 0.000000432 -0.000000000 14 6 -0.000000028 0.000001098 -0.000002853 15 6 0.000000189 -0.000001059 -0.000001655 16 6 0.000000095 -0.000000768 -0.000000440 17 6 -0.000000256 0.000001997 0.000000318 18 6 0.000000190 -0.000001203 -0.000001481 19 6 0.000000045 -0.000000468 -0.000000537 20 6 -0.000000285 0.000002355 0.000000272 21 6 0.000000036 -0.000001860 0.000003877 22 6 0.000000398 -0.000002811 -0.000001856 23 6 -0.000000132 0.000001105 -0.000000139 24 6 0.000000096 -0.000000448 -0.000001154 25 6 -0.000000170 0.000000202 0.000005107 26 6 0.000000196 -0.000001362 -0.000001278 27 6 -0.000000116 0.000001205 -0.000000714 28 6 0.000000109 -0.000000635 -0.000000979 29 6 -0.000000224 0.000001960 -0.000000437 30 6 -0.000000106 0.000001036 -0.000000545 31 6 -0.000000190 0.000001802 -0.000000260 32 1 0.000000230 -0.000001349 -0.000002123 33 1 0.000000128 -0.000001496 0.000001431 34 1 0.000000260 -0.000002504 0.000000885 35 1 -0.000000160 0.000002072 -0.000002436 36 1 -0.000000084 0.000001579 -0.000002912 37 1 0.000000063 0.000000722 -0.000004099 38 1 -0.000000248 0.000001548 0.000001802 39 1 -0.000000372 0.000002949 0.000000646 40 1 0.000000208 -0.000001437 -0.000000837 41 1 -0.000000440 0.000003580 0.000000526 42 1 0.000000244 -0.000003019 0.000003414 43 1 0.000000513 -0.000003817 -0.000002016 44 1 -0.000000362 0.000001212 0.000006054 45 1 0.000000373 -0.000002661 -0.000001594 46 1 -0.000000204 0.000001922 -0.000000649 47 1 0.000000204 -0.000001351 -0.000001067 48 1 -0.000000377 0.000003254 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006054 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000012 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= -2.68D-11 DEPred=-7.64D-12 R= 3.51D+00 Trust test= 3.51D+00 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.18213151D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.97362 0.02638 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 0.00000 -0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 0.00000 -0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 -0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 -0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 -0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 -0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 -0.00000 0.00000 0.00000 1.86956 A3 2.09797 -0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 -0.00000 0.00000 0.00000 1.92018 A19 1.89867 0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 0.00000 0.00000 1.90526 A27 2.14809 0.00000 0.00000 -0.00000 0.00000 2.14809 A28 2.10608 0.00000 -0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 -0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 -0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 0.00000 -0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 0.00000 -0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 -0.00000 0.00000 -0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 0.00000 0.00000 3.14047 D5 -2.80481 -0.00000 -0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72555 0.00000 -0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 -0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 0.00000 -0.00000 -0.00000 -0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 -0.00000 0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 0.00000 0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 0.00000 0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99464 -0.00000 0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 0.00000 -0.00000 -0.00000 1.22424 D36 1.17167 -0.00000 0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 0.00000 0.00000 -0.00000 -0.00000 -2.94038 D38 -0.89264 -0.00000 0.00000 -0.00000 -0.00000 -0.89264 D39 1.15747 -0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 -0.00000 0.00000 0.00000 0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98933 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12786 0.00000 -0.00000 -0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 -0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 -0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 -0.00000 -0.00000 1.92719 D64 -1.24574 -0.00000 0.00000 -0.00000 -0.00000 -1.24575 D65 -2.17266 0.00000 0.00000 -0.00000 -0.00000 -2.17266 D66 0.93760 -0.00000 0.00000 -0.00000 -0.00000 0.93759 D67 -0.11051 0.00000 0.00000 -0.00000 -0.00000 -0.11052 D68 2.99974 -0.00000 0.00000 -0.00000 -0.00000 2.99974 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12051 0.00000 0.00000 0.00000 0.00000 -3.12050 D90 0.02141 0.00000 0.00000 0.00000 0.00000 0.02141 D91 0.01997 0.00000 0.00000 0.00000 0.00000 0.01997 D92 -3.12130 -0.00000 0.00000 0.00000 0.00000 -3.12130 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 0.00000 -0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.551737D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713787 2.562429 2 9 0 -3.569248 -1.143956 1.731353 3 9 0 -7.010172 -1.112394 -1.438996 4 8 0 -0.873666 0.291265 -1.258018 5 7 0 -2.131464 2.040657 0.731687 6 7 0 1.550471 -1.017447 0.229475 7 7 0 -1.824192 2.743503 -0.380970 8 7 0 -3.485733 3.761326 0.752632 9 7 0 8.661931 0.927562 -1.671008 10 6 0 -1.561456 -0.209440 -0.138601 11 6 0 -0.886586 -1.561873 0.255938 12 6 0 -1.438699 0.801552 1.026233 13 6 0 -3.038261 -0.457416 -0.476342 14 6 0 -0.805193 -2.513047 -0.941177 15 6 0 0.478582 -1.382897 0.865909 16 6 0 -3.968997 -0.908060 0.461432 17 6 0 -3.519365 -0.241672 -1.770111 18 6 0 2.652344 -0.968158 1.054881 19 6 0 -5.304112 -1.135607 0.170112 20 6 0 -4.850931 -0.455917 -2.113845 21 6 0 -3.122957 2.659235 1.391447 22 6 0 2.404350 -1.315415 2.360722 23 6 0 -5.722299 -0.899863 -1.131290 24 6 0 3.949164 -0.565486 0.491106 25 6 0 -2.666639 3.762962 -0.324951 26 6 0 5.113461 -0.519710 1.274022 27 6 0 4.034980 -0.215397 -0.865034 28 6 0 6.325595 -0.137000 0.724150 29 6 0 5.242163 0.168930 -1.426825 30 6 0 6.397471 0.210539 -0.633510 31 6 0 7.645514 0.605717 -1.205349 32 1 0 -1.526744 -2.011917 1.020662 33 1 0 -0.380794 1.026754 1.183415 34 1 0 -1.859961 0.400835 1.948004 35 1 0 -0.152250 -2.099667 -1.711243 36 1 0 -1.796759 -2.677398 -1.370565 37 1 0 -0.403619 -3.479059 -0.624232 38 1 0 -1.072803 1.246455 -1.314453 39 1 0 -2.815689 0.097132 -2.521985 40 1 0 -5.988983 -1.484012 0.933925 41 1 0 -5.210751 -0.284937 -3.122155 42 1 0 -3.536288 2.282160 2.316567 43 1 0 3.087458 -1.360521 3.196792 44 1 0 -2.681031 4.529532 -1.087704 45 1 0 5.079881 -0.785983 2.325167 46 1 0 3.137067 -0.249114 -1.471449 47 1 0 7.218677 -0.105782 1.339017 48 1 0 5.296487 0.437631 -2.476483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610606 4.273448 6.297596 0.000000 5 N 5.075409 3.634324 6.201241 2.932806 0.000000 6 N 2.562361 5.336962 8.722237 3.130783 4.812573 7 N 5.930090 4.755993 6.548416 2.772397 1.351449 8 N 7.155948 5.002665 6.401411 4.786119 2.189792 9 N 9.352613 12.863475 15.806014 9.565722 11.113473 10 C 3.861224 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672115 2.970090 6.386068 2.407791 1.449849 13 C 5.017566 2.372172 4.139056 2.420126 2.919243 14 C 3.916351 4.081278 6.380550 2.822984 5.029282 15 C 1.749924 4.146205 7.840102 3.023650 4.307096 16 C 5.229515 1.352089 3.591953 3.738444 3.484895 17 C 6.259356 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260729 9.980203 4.400954 5.660586 19 C 6.536791 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958779 3.844342 6.111222 4.205503 1.342007 22 C 1.711966 6.009108 10.154422 5.140242 5.872868 23 C 7.497864 3.590255 1.341071 4.994405 5.001144 24 C 3.979086 7.641948 11.141430 5.201264 6.619962 25 C 7.072228 5.396382 6.623933 4.017219 2.090271 26 C 4.702262 8.717125 12.437613 6.550923 7.703151 27 C 4.977247 8.088741 11.096371 4.950349 6.757538 28 C 6.077374 9.996817 13.545231 7.479423 8.732931 29 C 6.294724 9.451916 12.319158 6.119381 7.907775 30 C 6.767011 10.332605 13.496809 7.298353 8.829259 31 C 8.191564 11.724183 14.757901 8.525145 10.069780 32 H 2.767124 2.330292 6.076762 3.305078 4.107621 33 H 3.270269 3.895954 7.443229 2.597011 2.072897 34 H 3.416083 2.314082 6.347149 3.356093 2.059650 35 H 4.385225 4.943756 6.933969 2.538190 5.198795 36 H 4.784490 3.887809 5.443675 3.110904 5.176054 37 H 3.821730 4.585051 7.064807 3.852008 5.940642 38 H 5.207865 4.606869 6.389996 0.977358 2.436844 39 H 6.469664 4.494334 4.497723 2.325243 3.851212 40 H 6.938362 2.570340 2.609920 5.841463 5.229211 41 H 8.360996 5.195092 2.599159 4.755767 5.453668 42 H 5.866378 3.475893 6.139636 4.881688 2.131596 43 H 2.446067 6.819541 11.113696 6.185809 6.699395 44 H 8.005359 6.397224 7.120127 4.610693 3.131567 45 H 4.432918 8.676877 12.666683 7.031671 7.907753 46 H 4.909959 7.485542 10.183947 4.052597 6.152583 47 H 6.775319 10.844864 14.532405 8.508129 9.612554 48 H 7.118627 9.940250 12.447201 6.291015 8.248424 6 7 8 9 10 6 N 0.000000 7 N 5.089767 0.000000 8 N 6.962307 2.254271 0.000000 9 N 7.613656 10.720103 12.707084 0.000000 10 C 3.236115 2.974499 4.501569 10.399936 0.000000 11 C 2.497268 4.452080 5.944638 10.054083 1.562109 12 C 3.588692 2.428991 3.609082 10.455319 1.547260 13 C 4.676352 3.424754 4.416831 11.842291 1.535094 14 C 3.025953 5.383633 7.030081 10.099350 2.553951 15 C 1.299056 4.887192 6.495510 8.873633 2.558866 16 C 5.525422 4.317840 4.703351 12.940523 2.577666 17 C 5.504853 3.703322 4.731740 12.237683 2.548779 18 C 1.377625 5.989780 7.754699 6.865810 4.444790 19 C 6.855858 5.240327 5.256024 14.237160 3.867889 20 C 6.839912 4.732894 5.278787 13.590715 3.844864 21 C 6.058803 2.198944 1.324499 12.298817 3.606748 22 C 2.315191 6.470877 7.940550 7.774517 4.816369 23 C 7.399911 5.388166 5.502552 14.509888 4.332982 24 C 2.454883 6.711301 8.606242 5.395748 5.557898 25 C 6.398727 1.323689 1.353553 11.755332 4.127486 26 C 3.746161 7.843378 9.620044 4.833161 6.829808 27 C 2.830905 6.581740 8.659809 4.833696 5.643389 28 C 4.880748 8.714219 10.557458 3.511202 7.934429 29 C 4.216564 7.593129 9.686667 3.511404 6.934833 30 C 5.074062 8.606707 10.592790 2.591969 7.985351 31 C 6.468612 9.742949 11.734404 1.163411 9.304339 32 H 3.329294 4.966595 6.102443 10.940508 2.143366 33 H 2.969603 2.734580 4.159821 9.483061 2.160987 34 H 4.073808 3.303558 3.919815 11.139340 2.194416 35 H 2.799436 5.293515 7.178721 9.319630 2.834081 36 H 4.064421 5.510555 6.986972 11.066626 2.768379 37 H 3.256810 6.387290 7.988639 10.134014 3.502403 38 H 3.793485 1.917584 4.052117 9.746479 1.934177 39 H 5.279788 3.545461 4.959678 11.539044 2.710647 40 H 7.586653 6.078348 5.814869 15.074835 4.730523 41 H 7.581827 5.306065 5.861904 14.000974 4.714302 42 H 6.412369 3.228129 2.153226 12.904737 4.016950 43 H 3.359316 7.332646 8.684127 7.746325 5.836286 44 H 7.099968 2.103223 2.150471 11.915419 4.961059 45 H 4.111233 8.212592 9.824491 5.633536 7.107032 46 H 2.449646 5.895675 8.055535 5.652301 4.884073 47 H 5.847289 9.635884 11.396613 3.494429 8.904203 48 H 4.844801 7.772534 9.929830 3.495001 7.274323 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070551 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814833 4.491106 17 C 3.574819 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457502 5.915106 4.280828 2.221027 19 C 4.438874 4.407601 2.451923 4.834519 5.829651 20 C 4.749214 4.804648 2.442783 4.687742 6.175915 21 C 4.910039 2.533988 3.634463 6.129083 5.439311 22 C 3.914219 4.586004 6.197346 4.757942 2.438770 23 C 5.074128 5.089101 2.797995 5.178459 6.532461 24 C 4.942932 5.584283 7.054909 5.333698 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174396 6.688641 8.337758 6.626534 4.732203 27 C 5.224117 5.879816 7.088046 5.358383 4.123977 28 C 7.366481 7.826646 9.445933 7.698510 5.979959 29 C 6.587028 7.145041 8.358298 6.633202 5.509673 30 C 7.549175 8.031786 9.460649 7.706552 6.310351 31 C 8.923595 9.356347 10.761261 9.011710 7.720726 32 H 1.094141 2.814852 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577935 34 H 2.768170 1.089816 2.828858 4.236815 3.133913 35 H 2.167550 4.191156 3.542743 1.090972 2.748348 36 H 2.172171 4.239805 2.696161 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787454 3.751568 39 H 3.767041 3.870680 2.131130 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607727 6.468714 41 H 5.633869 5.711213 3.427796 5.397229 7.034108 42 H 5.103303 2.873507 3.943811 6.408259 5.626387 43 H 4.947948 5.465526 7.199440 5.796881 3.498535 44 H 6.490811 4.462057 5.036966 7.289592 6.982591 45 H 6.362581 6.833694 8.594220 6.948801 4.863917 46 H 4.571323 5.317889 6.258458 4.576898 3.717021 47 H 8.305935 8.710410 10.422281 8.681975 6.876317 48 H 7.049436 7.600275 8.617986 6.949400 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648154 6.826299 0.000000 19 C 1.385344 2.783685 8.007250 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782367 4.309043 6.828276 4.544218 4.997712 22 C 6.662791 7.301171 1.373794 8.015702 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925624 7.810050 1.470282 9.276378 9.178205 25 C 4.912534 4.341973 7.251139 5.585457 5.076437 26 C 9.127001 9.158042 2.511219 10.493987 10.524771 27 C 8.142662 7.608416 2.482822 9.441237 8.976458 28 C 10.326770 10.156551 3.780605 11.685643 11.535625 29 C 9.464190 8.777859 3.762843 10.745973 10.135727 30 C 10.483979 9.991996 4.273869 11.806140 11.364950 31 C 11.830746 11.211225 5.702409 13.138376 12.574322 32 H 2.737852 3.859108 4.307596 3.969869 4.826643 33 H 4.140044 4.492533 3.632646 5.471896 5.749118 34 H 2.893291 4.121992 4.799240 4.169380 5.116496 35 H 4.550604 3.846176 4.098475 5.568715 4.994157 36 H 3.347445 3.009945 5.347786 4.129446 3.849079 37 H 4.527761 4.636980 4.296854 5.489771 5.580046 38 H 4.022890 2.899623 4.939126 5.077611 4.220349 39 H 3.352806 1.084095 6.620287 3.867723 2.148173 40 H 2.152978 3.867071 8.657556 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715678 4.803223 7.103209 4.406087 5.371582 43 H 7.581587 8.340987 2.220599 8.923554 9.593705 44 H 5.798801 4.892124 7.953625 6.368395 5.533184 45 H 9.239621 9.540157 2.745860 10.611022 10.882774 46 H 7.393672 6.663133 2.671015 8.644888 8.016454 47 H 11.250682 11.179924 4.655730 12.619315 12.558674 48 H 9.812819 8.870156 4.630147 11.038670 10.193136 21 22 23 24 25 21 C 0.000000 22 C 6.876660 0.000000 23 C 5.078184 8.854900 0.000000 24 C 7.824599 2.538564 9.812297 0.000000 25 C 2.091044 7.662746 5.632867 7.947972 0.000000 26 C 8.829386 3.025450 11.106022 1.403794 9.023743 27 C 8.036870 3.778160 9.784881 1.403225 7.812216 28 C 9.876202 4.409444 12.213778 2.425971 9.857514 29 C 9.171669 4.960037 11.020394 2.426864 8.756731 30 C 10.036688 5.219097 12.180706 2.803780 9.740277 31 C 11.265890 6.624003 13.452535 4.232337 10.820527 32 H 4.950256 4.211220 4.844609 5.688424 6.038151 33 H 3.198083 3.824765 6.131997 4.665089 3.871317 34 H 2.646750 4.615213 5.107986 6.066487 4.137748 35 H 6.410844 4.871565 5.727244 4.901596 6.527969 36 H 6.153630 5.781593 4.315871 6.398565 6.582419 37 H 7.009737 4.634219 5.932766 5.355334 7.593267 38 H 3.677088 5.671038 5.124261 5.635896 3.138827 39 H 4.687615 7.285940 3.372894 7.435121 4.276388 40 H 5.058648 8.515410 2.162745 9.990323 6.336678 41 H 5.779242 9.439998 2.145544 9.850807 5.539165 42 H 1.081145 6.945190 5.176064 8.214219 3.150664 43 H 7.614917 1.080595 9.826307 2.948789 8.471268 44 H 3.136799 8.480339 6.223307 8.509485 1.081494 45 H 8.945832 2.727642 11.342273 2.165852 9.366141 46 H 7.472789 4.044676 8.889744 2.147374 7.148021 47 H 10.705021 5.068021 13.198555 3.408812 10.745020 48 H 9.528035 5.902218 11.180880 3.410001 8.893722 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520930 8.394568 33 H 5.708467 5.023758 6.822089 6.258343 7.064863 34 H 7.066135 6.560736 8.293999 7.866601 8.653647 35 H 6.255859 4.668987 7.193447 5.858935 7.028328 36 H 7.707179 6.350292 8.764365 7.592837 8.719452 37 H 6.542116 5.514584 7.633466 6.769551 7.737444 38 H 6.934652 5.331832 7.797829 6.407221 7.572436 39 H 8.812581 7.055128 9.703365 8.132251 9.405398 40 H 11.149431 10.262821 12.389806 11.594999 12.599706 41 H 11.223673 9.517509 12.161547 10.599224 11.882325 42 H 9.151804 8.583966 10.278369 9.774453 10.567598 43 H 2.916967 4.325221 4.253998 5.325393 5.300531 44 H 9.582625 8.226101 10.304303 9.050241 10.063756 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384813 3.251647 0.000000 34 H 10.016969 2.606217 1.778850 0.000000 35 H 8.269229 3.059450 4.266823 4.749618 0.000000 36 H 9.998133 2.496746 4.716833 4.526855 1.776020 37 H 9.044978 2.473781 4.854941 4.877592 1.774120 38 H 8.742511 4.034329 2.601248 3.460971 3.493049 39 H 10.555992 4.319701 4.530221 4.581098 3.546426 40 H 13.958617 4.494194 6.149632 4.650788 6.437655 41 H 13.028851 5.806659 6.602041 6.115929 5.556289 42 H 11.842595 4.914950 3.580115 2.546624 6.846559 43 H 6.634819 5.143026 4.667069 5.398036 5.927128 44 H 11.047520 6.969085 4.766396 5.189974 7.122486 45 H 4.580813 6.844862 5.865882 7.050687 6.737474 46 H 4.596482 5.573978 4.588190 6.089777 3.781752 47 H 2.676233 8.956400 7.684973 9.113133 8.222544 48 H 2.676185 8.049024 6.780372 8.413809 6.059060 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990475 4.822312 0.000000 39 H 3.172066 4.712610 2.411790 0.000000 40 H 4.930476 6.132240 6.056360 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300606 42 H 6.420134 7.187041 4.508409 5.357723 4.702283 43 H 6.815460 5.592499 6.667490 8.347234 9.355084 44 H 7.266484 8.339001 3.662842 4.660630 7.154876 45 H 8.032687 6.783832 7.431901 9.306707 11.177770 46 H 5.499944 4.866906 4.470389 6.054652 9.518172 47 H 9.758747 8.563453 8.810113 10.753466 13.285553 48 H 7.825638 7.159783 6.524750 8.119446 11.945101 41 42 43 44 45 41 H 0.000000 42 H 6.242877 0.000000 43 H 10.485525 7.610382 0.000000 44 H 5.806685 4.167879 9.291130 0.000000 45 H 11.654246 9.146143 2.249350 10.006705 0.000000 46 H 8.509534 8.080228 4.798976 7.538765 4.298494 47 H 13.206999 11.060160 4.700284 11.197292 2.451451 48 H 10.551826 10.217315 6.348167 9.072660 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741425 0.0622864 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2522253910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 481. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1345 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 481. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3073 374. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 2 cycles NFock= 2 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000441 -0.000003161 -0.000002027 2 9 0.000000311 -0.000002320 -0.000000734 3 9 -0.000000116 0.000001442 -0.000000215 4 8 -0.000000182 0.000001451 0.000000591 5 7 0.000000087 -0.000001074 0.000002878 6 7 0.000000228 -0.000000219 -0.000001329 7 7 -0.000000214 0.000000409 0.000003731 8 7 -0.000000078 -0.000001091 0.000005260 9 7 -0.000000273 0.000002425 -0.000000011 10 6 0.000000025 0.000000102 0.000000079 11 6 0.000000041 -0.000000382 -0.000001718 12 6 0.000000114 -0.000001364 0.000001317 13 6 0.000000001 0.000000441 -0.000000012 14 6 -0.000000019 0.000001091 -0.000002871 15 6 0.000000222 -0.000001058 -0.000001670 16 6 0.000000029 -0.000000790 -0.000000380 17 6 -0.000000307 0.000001995 0.000000250 18 6 0.000000109 -0.000001204 -0.000001518 19 6 0.000000059 -0.000000464 -0.000000530 20 6 -0.000000306 0.000002345 0.000000302 21 6 0.000000016 -0.000001792 0.000003850 22 6 0.000000446 -0.000002801 -0.000001922 23 6 -0.000000130 0.000001122 -0.000000195 24 6 0.000000102 -0.000000473 -0.000001098 25 6 -0.000000166 0.000000198 0.000005140 26 6 0.000000121 -0.000001373 -0.000001306 27 6 -0.000000153 0.000001200 -0.000000676 28 6 0.000000088 -0.000000654 -0.000000872 29 6 -0.000000280 0.000001958 -0.000000498 30 6 -0.000000101 0.000001038 -0.000000555 31 6 -0.000000141 0.000001808 -0.000000282 32 1 0.000000225 -0.000001357 -0.000002113 33 1 0.000000141 -0.000001500 0.000001436 34 1 0.000000256 -0.000002515 0.000000893 35 1 -0.000000153 0.000002077 -0.000002440 36 1 -0.000000085 0.000001585 -0.000002908 37 1 0.000000061 0.000000728 -0.000004092 38 1 -0.000000257 0.000001549 0.000001824 39 1 -0.000000360 0.000002949 0.000000652 40 1 0.000000206 -0.000001435 -0.000000833 41 1 -0.000000436 0.000003581 0.000000531 42 1 0.000000235 -0.000003039 0.000003449 43 1 0.000000516 -0.000003820 -0.000002000 44 1 -0.000000364 0.000001200 0.000006070 45 1 0.000000384 -0.000002646 -0.000001597 46 1 -0.000000182 0.000001924 -0.000000648 47 1 0.000000212 -0.000001342 -0.000001064 48 1 -0.000000372 0.000003259 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 RMS 0.000001643 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 0.000000024 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 Trust test= 0.00D+00 RLast= 7.80D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-6.03131003D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621605D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 -0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 -0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89932 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 -0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 -0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 -0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 0.00000 0.00000 -0.72555 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01046 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00000 0.00000 -0.92453 D31 1.24660 0.00000 0.00000 0.00000 0.00000 1.24660 D32 -2.98885 -0.00000 0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 0.00000 0.00000 -2.99463 D34 -0.82350 0.00000 0.00000 0.00000 0.00000 -0.82350 D35 1.22424 0.00000 0.00000 0.00000 0.00000 1.22424 D36 1.17167 0.00000 0.00000 0.00000 0.00000 1.17167 D37 -2.94038 0.00000 0.00000 0.00000 0.00000 -2.94038 D38 -0.89264 0.00000 0.00000 0.00000 0.00000 -0.89264 D39 1.15748 -0.00000 0.00000 -0.00000 -0.00000 1.15747 D40 -0.92716 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92719 -0.00000 0.00000 0.00000 0.00000 1.92719 D64 -1.24575 0.00000 0.00000 0.00000 0.00000 -1.24574 D65 -2.17266 -0.00000 0.00000 0.00000 0.00000 -2.17266 D66 0.93759 0.00000 0.00000 0.00000 0.00000 0.93760 D67 -0.11052 0.00000 0.00000 0.00000 0.00000 -0.11051 D68 2.99974 0.00000 0.00000 0.00000 0.00000 2.99974 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 0.00000 0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12050 -0.00000 0.00000 -0.00003 -0.00003 -3.12054 D90 0.02141 -0.00000 0.00000 -0.00003 -0.00003 0.02138 D91 0.01997 -0.00000 0.00000 -0.00003 -0.00003 0.01994 D92 -3.12130 -0.00000 0.00000 -0.00003 -0.00003 -3.12133 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 -0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 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 0.000019 0.000004 NO Predicted change in Energy=-2.013603D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751641 -1.713804 2.562421 2 9 0 -3.569246 -1.143959 1.731353 3 9 0 -7.010178 -1.112380 -1.438987 4 8 0 -0.873667 0.291260 -1.258022 5 7 0 -2.131455 2.040653 0.731688 6 7 0 1.550469 -1.017452 0.229469 7 7 0 -1.824183 2.743500 -0.380968 8 7 0 -3.485718 3.761328 0.752641 9 7 0 8.661927 0.927577 -1.671000 10 6 0 -1.561456 -0.209445 -0.138605 11 6 0 -0.886588 -1.561880 0.255931 12 6 0 -1.438694 0.801545 1.026231 13 6 0 -3.038262 -0.457416 -0.476342 14 6 0 -0.805196 -2.513050 -0.941187 15 6 0 0.478581 -1.382906 0.865902 16 6 0 -3.968997 -0.908059 0.461434 17 6 0 -3.519369 -0.241669 -1.770110 18 6 0 2.652342 -0.968163 1.054876 19 6 0 -5.304114 -1.135601 0.170116 20 6 0 -4.850936 -0.455908 -2.113840 21 6 0 -3.122945 2.659233 1.391452 22 6 0 2.404348 -1.315428 2.360716 23 6 0 -5.722303 -0.899854 -1.131284 24 6 0 3.949161 -0.565486 0.491105 25 6 0 -2.666626 3.762963 -0.324945 26 6 0 5.113449 -0.519674 1.274031 27 6 0 4.034985 -0.215427 -0.865042 28 6 0 6.325584 -0.136961 0.724162 29 6 0 5.242168 0.168902 -1.426831 30 6 0 6.397468 0.210547 -0.633506 31 6 0 7.645511 0.605728 -1.205342 32 1 0 -1.526746 -2.011925 1.020654 33 1 0 -0.380788 1.026743 1.183412 34 1 0 -1.859956 0.400827 1.948002 35 1 0 -0.152252 -2.099669 -1.711251 36 1 0 -1.796763 -2.677397 -1.370577 37 1 0 -0.403625 -3.479064 -0.624245 38 1 0 -1.072801 1.246452 -1.314454 39 1 0 -2.815694 0.097135 -2.521985 40 1 0 -5.988984 -1.484006 0.933931 41 1 0 -5.210758 -0.284925 -3.122149 42 1 0 -3.536274 2.282159 2.316573 43 1 0 3.087456 -1.360538 3.196786 44 1 0 -2.681017 4.529534 -1.087697 45 1 0 5.079862 -0.785919 2.325183 46 1 0 3.137078 -0.249171 -1.471466 47 1 0 7.218659 -0.105715 1.339038 48 1 0 5.296498 0.437579 -2.476495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753218 4.678896 0.000000 4 O 4.610607 4.273449 6.297596 0.000000 5 N 5.075409 3.634326 6.201240 2.932806 0.000000 6 N 2.562361 5.336960 8.722238 3.130782 4.812566 7 N 5.930091 4.755994 6.548416 2.772397 1.351449 8 N 7.155948 5.002669 6.401412 4.786120 2.189792 9 N 9.352613 12.863470 15.806016 9.565721 11.113458 10 C 3.861225 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369706 2.392979 3.841130 12 C 3.672115 2.970091 6.386067 2.407791 1.449849 13 C 5.017565 2.372173 4.139056 2.420126 2.919244 14 C 3.916351 4.081280 6.380555 2.822982 5.029282 15 C 1.749924 4.146204 7.840103 3.023651 4.307094 16 C 5.229513 1.352089 3.591953 3.738444 3.484896 17 C 6.259356 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260725 9.980203 4.400953 5.660578 19 C 6.536789 2.333944 2.345295 4.868713 4.524347 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958779 3.844345 6.111222 4.205504 1.342007 22 C 1.711966 6.009103 10.154421 5.140243 5.872863 23 C 7.497862 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641943 11.141430 5.201263 6.619950 25 C 7.072228 5.396384 6.623934 4.017219 2.090271 26 C 4.702261 8.717114 12.437609 6.550914 7.703119 27 C 4.977247 8.088744 11.096377 4.950357 6.757547 28 C 6.077373 9.996806 13.545228 7.479415 8.732901 29 C 6.294724 9.451918 12.319165 6.119388 7.907780 30 C 6.767010 10.332600 13.496811 7.298352 8.829245 31 C 8.191564 11.724179 14.757904 8.525143 10.069765 32 H 2.767124 2.330293 6.076762 3.305078 4.107622 33 H 3.270270 3.895954 7.443228 2.597011 2.072897 34 H 3.416082 2.314082 6.347148 3.356093 2.059650 35 H 4.385224 4.943759 6.933976 2.538188 5.198794 36 H 4.784490 3.887814 5.443681 3.110900 5.176054 37 H 3.821730 4.585053 7.064811 3.852007 5.940642 38 H 5.207866 4.606869 6.389996 0.977358 2.436843 39 H 6.469665 4.494334 4.497723 2.325242 3.851212 40 H 6.938359 2.570340 2.609920 5.841463 5.229211 41 H 8.360996 5.195092 2.599159 4.755767 5.453667 42 H 5.866377 3.475896 6.139636 4.881688 2.131596 43 H 2.446067 6.819537 11.113694 6.185811 6.699391 44 H 8.005359 6.397227 7.120129 4.610693 3.131567 45 H 4.432916 8.676860 12.666674 7.031656 7.907707 46 H 4.909960 7.485551 10.183958 4.052617 6.152611 47 H 6.775318 10.844849 14.532399 8.508117 9.612513 48 H 7.118627 9.940255 12.447212 6.291028 8.248441 6 7 8 9 10 6 N 0.000000 7 N 5.089761 0.000000 8 N 6.962300 2.254271 0.000000 9 N 7.613656 10.720087 12.707063 0.000000 10 C 3.236113 2.974499 4.501570 10.399933 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588687 2.428991 3.609082 10.455309 1.547260 13 C 4.676351 3.424755 4.416833 11.842290 1.535094 14 C 3.025955 5.383632 7.030083 10.099355 2.553951 15 C 1.299056 4.887191 6.495509 8.873633 2.558866 16 C 5.525421 4.317841 4.703354 12.940521 2.577667 17 C 5.504854 3.703323 4.731742 12.237685 2.548779 18 C 1.377625 5.989772 7.754689 6.865811 4.444788 19 C 6.855858 5.240327 5.256026 14.237160 3.867889 20 C 6.839914 4.732894 5.278789 13.590718 3.844865 21 C 6.058797 2.198944 1.324499 12.298799 3.606749 22 C 2.315191 6.470873 7.940543 7.774517 4.816367 23 C 7.399912 5.388167 5.502554 14.509889 4.332982 24 C 2.454883 6.711290 8.606227 5.395748 5.557895 25 C 6.398721 1.323689 1.353553 11.755313 4.127486 26 C 3.746161 7.843346 9.620005 4.833161 6.829797 27 C 2.830905 6.581750 8.659818 4.833696 5.643394 28 C 4.880748 8.714188 10.557419 3.511203 7.934419 29 C 4.216564 7.593135 9.686672 3.511404 6.934837 30 C 5.074062 8.606693 10.592771 2.591969 7.985348 31 C 6.468612 9.742935 11.734384 1.163411 9.304336 32 H 3.329295 4.966596 6.102446 10.940509 2.143367 33 H 2.969595 2.734580 4.159820 9.483048 2.160987 34 H 4.073802 3.303558 3.919816 11.139329 2.194416 35 H 2.799437 5.293514 7.178721 9.319635 2.834082 36 H 4.064422 5.510554 6.986974 11.066630 2.768378 37 H 3.256815 6.387290 7.988641 10.134023 3.502403 38 H 3.793482 1.917583 4.052117 9.746473 1.934177 39 H 5.279790 3.545461 4.959679 11.539047 2.710647 40 H 7.586652 6.078349 5.814872 15.074834 4.730523 41 H 7.581829 5.306065 5.861905 14.000979 4.714302 42 H 6.412362 3.228129 2.153226 12.904718 4.016951 43 H 3.359316 7.332643 8.684121 7.746325 5.836285 44 H 7.099962 2.103223 2.150471 11.915398 4.961060 45 H 4.111233 8.212545 9.824434 5.633537 7.107016 46 H 2.449646 5.895709 8.055568 5.652301 4.884088 47 H 5.847289 9.635841 11.396559 3.494430 8.904190 48 H 4.844801 7.772555 9.929851 3.495001 7.274332 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070553 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814836 4.491105 17 C 3.574820 3.638272 1.397084 3.634972 4.922863 18 C 3.676253 4.457495 5.915105 4.280831 2.221027 19 C 4.438875 4.407600 2.451923 4.834523 5.829651 20 C 4.749215 4.804647 2.442783 4.687746 6.175916 21 C 4.910040 2.533988 3.634464 6.129085 5.439309 22 C 3.914219 4.585999 6.197345 4.757944 2.438770 23 C 5.074129 5.089100 2.797995 5.178463 6.532462 24 C 4.942932 5.584274 7.054907 5.333702 3.585188 25 C 5.644457 3.479007 4.239414 6.575181 6.147390 26 C 6.174396 6.688617 8.337750 6.626545 4.732203 27 C 5.224117 5.879822 7.088052 5.358379 4.123977 28 C 7.366482 7.826624 9.445925 7.698520 5.979959 29 C 6.587029 7.145045 8.358303 6.633199 5.509673 30 C 7.549176 8.031776 9.460648 7.706556 6.310351 31 C 8.923596 9.356337 10.761260 9.011715 7.720726 32 H 1.094141 2.814854 2.634801 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150202 2.577933 34 H 2.768170 1.089816 2.828857 4.236816 3.133911 35 H 2.167550 4.191155 3.542746 1.090972 2.748348 36 H 2.172171 4.239804 2.696162 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718952 38 H 3.222966 2.410524 2.732880 3.787452 3.751568 39 H 3.767041 3.870679 2.131130 3.654325 4.951822 40 H 5.147834 5.092878 3.427757 5.607732 6.468713 41 H 5.633870 5.711213 3.427796 5.397232 7.034109 42 H 5.103304 2.873507 3.943813 6.408261 5.626385 43 H 4.947948 5.465523 7.199439 5.796882 3.498535 44 H 6.490811 4.462057 5.036968 7.289592 6.982590 45 H 6.362582 6.833659 8.594207 6.948817 4.863917 46 H 4.571323 5.317911 6.258471 4.576884 3.717022 47 H 8.305936 8.710380 10.422271 8.681989 6.876317 48 H 7.049436 7.600288 8.617996 6.949393 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648151 6.826299 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782369 4.309044 6.828267 4.544219 4.997713 22 C 6.662788 7.301171 1.373794 8.015699 8.567355 23 C 2.368734 2.386257 8.655556 1.387120 1.386284 24 C 7.925621 7.810051 1.470282 9.276376 9.178206 25 C 4.912536 4.341975 7.251129 5.585459 5.076439 26 C 9.126992 9.158036 2.511219 10.493979 10.524767 27 C 8.142666 7.608424 2.482822 9.441242 8.976465 28 C 10.326762 10.156547 3.780605 11.685637 11.535622 29 C 9.464193 8.777867 3.762843 10.745977 10.135735 30 C 10.483977 9.991998 4.273869 11.806139 11.364952 31 C 11.830744 11.211226 5.702409 13.138375 12.574325 32 H 2.737852 3.859108 4.307596 3.969869 4.826643 33 H 4.140044 4.492533 3.632637 5.471895 5.749118 34 H 2.893290 4.121991 4.799233 4.169378 5.116495 35 H 4.550609 3.846181 4.098476 5.568721 4.994163 36 H 3.347450 3.009946 5.347788 4.129453 3.849082 37 H 4.527764 4.636982 4.296859 5.489774 5.580049 38 H 4.022891 2.899624 4.939123 5.077611 4.220350 39 H 3.352806 1.084095 6.620288 3.867723 2.148174 40 H 2.152978 3.867071 8.657554 1.083442 3.411898 41 H 3.843479 2.165798 8.929877 3.401673 1.084156 42 H 3.715680 4.803224 7.103199 4.406088 5.371583 43 H 7.581584 8.340987 2.220599 8.923551 9.593705 44 H 5.798803 4.892126 7.953616 6.368397 5.533186 45 H 9.239607 9.540147 2.745860 10.611010 10.882766 46 H 7.393683 6.663148 2.671016 8.644898 8.016468 47 H 11.250671 11.179916 4.655730 12.619306 12.558668 48 H 9.812827 8.870168 4.630147 11.038678 10.193148 21 22 23 24 25 21 C 0.000000 22 C 6.876653 0.000000 23 C 5.078185 8.854898 0.000000 24 C 7.824585 2.538564 9.812297 0.000000 25 C 2.091044 7.662741 5.632868 7.947959 0.000000 26 C 8.829350 3.025448 11.106017 1.403794 9.023706 27 C 8.036878 3.778160 9.784887 1.403225 7.812227 28 C 9.876167 4.409443 12.213774 2.425971 9.857477 29 C 9.171673 4.960037 11.020400 2.426864 8.756737 30 C 10.036671 5.219097 12.180707 2.803780 9.740260 31 C 11.265872 6.624002 13.452536 4.232337 10.820508 32 H 4.950259 4.211220 4.844609 5.688424 6.038153 33 H 3.198082 3.824760 6.131997 4.665077 3.871317 34 H 2.646750 4.615208 5.107985 6.066478 4.137748 35 H 6.410845 4.871565 5.727250 4.901599 6.527968 36 H 6.153632 5.781594 4.315877 6.398568 6.582419 37 H 7.009738 4.634222 5.932770 5.355341 7.593267 38 H 3.677088 5.671037 5.124261 5.635891 3.138827 39 H 4.687616 7.285940 3.372894 7.435122 4.276389 40 H 5.058650 8.515407 2.162745 9.990321 6.336680 41 H 5.779242 9.439999 2.145544 9.850809 5.539166 42 H 1.081145 6.945183 5.176065 8.214205 3.150664 43 H 7.614911 1.080595 9.826305 2.948789 8.471263 44 H 3.136799 8.480334 6.223309 8.509472 1.081494 45 H 8.945780 2.727640 11.342263 2.165853 9.366087 46 H 7.472818 4.044677 8.889756 2.147374 7.148056 47 H 10.704973 5.068020 13.198547 3.408812 10.744969 48 H 9.528053 5.902218 11.180890 3.410001 8.893744 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718333 2.452913 2.452740 1.428558 32 H 6.810522 6.141345 8.078520 7.520930 8.394569 33 H 5.708437 5.023764 6.822062 6.258346 7.064850 34 H 7.066111 6.560741 8.293977 7.866603 8.653637 35 H 6.255869 4.668982 7.193456 5.858931 7.028332 36 H 7.707188 6.350287 8.764374 7.592835 8.719456 37 H 6.542136 5.514578 7.633485 6.769548 7.737452 38 H 6.934634 5.331842 7.797813 6.407228 7.572430 39 H 8.812576 7.055137 9.703361 8.132260 9.405400 40 H 11.149423 10.262825 12.389799 11.595003 12.599705 41 H 11.223670 9.517518 12.161546 10.599233 11.882329 42 H 9.151769 8.583972 10.278334 9.774455 10.567581 43 H 2.916966 4.325222 4.253996 5.325393 5.300530 44 H 9.582586 8.226112 10.304264 9.050248 10.063738 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146667 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384800 3.251648 0.000000 34 H 10.016959 2.606219 1.778850 0.000000 35 H 8.269233 3.059450 4.266820 4.749618 0.000000 36 H 9.998138 2.496747 4.716832 4.526856 1.776020 37 H 9.044987 2.473780 4.854940 4.877592 1.774120 38 H 8.742505 4.034330 2.601248 3.460970 3.493048 39 H 10.555995 4.319700 4.530221 4.581097 3.546429 40 H 13.958616 4.494195 6.149632 4.650787 6.437661 41 H 13.028856 5.806659 6.602041 6.115928 5.556295 42 H 11.842577 4.914953 3.580114 2.546625 6.846560 43 H 6.634818 5.143026 4.667066 5.398032 5.927128 44 H 11.047501 6.969087 4.766396 5.189974 7.122486 45 H 4.580813 6.844864 5.865840 7.050653 6.737488 46 H 4.596481 5.573977 4.588215 6.089795 3.781737 47 H 2.676233 8.956401 7.684938 9.113104 8.222557 48 H 2.676185 8.049024 6.780385 8.413820 6.059051 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990471 4.822311 0.000000 39 H 3.172064 4.712610 2.411790 0.000000 40 H 4.930483 6.132244 6.056360 4.951074 0.000000 41 H 4.521868 6.288925 4.768183 2.498500 4.300606 42 H 6.420137 7.187043 4.508409 5.357724 4.702285 43 H 6.815461 5.592501 6.667490 8.347235 9.355080 44 H 7.266484 8.339001 3.662841 4.660631 7.154879 45 H 8.032702 6.783861 7.431874 9.306698 11.177758 46 H 5.499932 4.866885 4.470416 6.054669 9.518181 47 H 9.758760 8.563479 8.810090 10.753459 13.285543 48 H 7.825630 7.159771 6.524767 8.119460 11.945108 41 42 43 44 45 41 H 0.000000 42 H 6.242877 0.000000 43 H 10.485525 7.610375 0.000000 44 H 5.806687 4.167878 9.291126 0.000000 45 H 11.654239 9.146091 2.249347 10.006650 0.000000 46 H 8.509548 8.080254 4.798977 7.538802 4.298494 47 H 13.206995 11.060113 4.700282 11.197239 2.451451 48 H 10.551840 10.217331 6.348167 9.072685 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741425 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2524093453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2878 1205. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000472 -0.000003108 -0.000002184 2 9 0.000000292 -0.000002295 -0.000000817 3 9 -0.000000233 0.000001423 -0.000000260 4 8 -0.000000227 0.000001545 0.000000636 5 7 -0.000000124 -0.000000939 0.000003074 6 7 -0.000000166 -0.000000251 -0.000001369 7 7 -0.000000145 0.000000293 0.000003800 8 7 -0.000000047 -0.000001164 0.000005291 9 7 -0.000000335 0.000002382 0.000000021 10 6 -0.000000083 0.000000033 0.000000090 11 6 0.000000211 -0.000000409 -0.000001635 12 6 0.000000118 -0.000001345 0.000001310 13 6 -0.000000124 0.000000385 0.000000064 14 6 -0.000000039 0.000001120 -0.000002811 15 6 0.000000081 -0.000001076 -0.000001673 16 6 0.000000238 -0.000000724 -0.000000563 17 6 -0.000000153 0.000001995 0.000000467 18 6 0.000000338 -0.000001215 -0.000001390 19 6 0.000000097 -0.000000471 -0.000000483 20 6 -0.000000243 0.000002382 0.000000188 21 6 0.000000202 -0.000001964 0.000003763 22 6 0.000000338 -0.000002837 -0.000001727 23 6 -0.000000145 0.000001077 -0.000000061 24 6 0.000000094 -0.000000418 -0.000001258 25 6 -0.000000254 0.000000369 0.000005038 26 6 0.000000315 -0.000001351 -0.000001215 27 6 -0.000000056 0.000001225 -0.000000776 28 6 0.000000169 -0.000000615 -0.000001092 29 6 -0.000000186 0.000001971 -0.000000392 30 6 -0.000000174 0.000001010 -0.000000507 31 6 -0.000000157 0.000001823 -0.000000270 32 1 0.000000253 -0.000001324 -0.000002167 33 1 0.000000102 -0.000001488 0.000001425 34 1 0.000000280 -0.000002473 0.000000848 35 1 -0.000000165 0.000002058 -0.000002446 36 1 -0.000000080 0.000001570 -0.000002924 37 1 0.000000066 0.000000711 -0.000004114 38 1 -0.000000228 0.000001526 0.000001763 39 1 -0.000000395 0.000002948 0.000000629 40 1 0.000000195 -0.000001439 -0.000000842 41 1 -0.000000453 0.000003579 0.000000507 42 1 0.000000250 -0.000003011 0.000003390 43 1 0.000000530 -0.000003816 -0.000002026 44 1 -0.000000361 0.000001181 0.000006083 45 1 0.000000350 -0.000002681 -0.000001580 46 1 -0.000000233 0.000001922 -0.000000653 47 1 0.000000192 -0.000001358 -0.000001073 48 1 -0.000000377 0.000003245 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001643 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 0.000000039 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 6.37D-12 DEPred=-2.01D-12 R=-3.16D+00 Trust test=-3.16D+00 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.64473349D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621607D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86956 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85445 A18 1.92018 -0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 0.00000 0.00000 1.90527 A27 2.14809 -0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89932 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 -0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 -0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 0.00000 -0.00001 -0.00001 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 -0.00001 -0.00001 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72555 0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 0.00001 0.00001 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 0.00000 0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 0.00000 -0.00000 -0.00000 1.22424 D36 1.17167 -0.00000 0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00000 -0.00000 -2.94038 D38 -0.89264 -0.00000 0.00000 -0.00000 -0.00000 -0.89264 D39 1.15747 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 -0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 0.00000 0.00000 0.00001 0.00001 1.92719 D64 -1.24574 -0.00000 0.00000 0.00000 0.00000 -1.24574 D65 -2.17266 0.00000 0.00000 0.00001 0.00001 -2.17265 D66 0.93760 -0.00000 0.00000 0.00000 0.00000 0.93760 D67 -0.11051 0.00000 0.00000 0.00001 0.00001 -0.11051 D68 2.99974 -0.00000 0.00000 0.00000 0.00000 2.99974 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 0.00001 0.00001 3.13868 D87 -3.14054 0.00000 0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00001 0.00001 -0.00185 D89 -3.12054 0.00000 0.00000 0.00007 0.00007 -3.12046 D90 0.02138 0.00000 0.00000 0.00007 0.00007 0.02145 D91 0.01994 0.00000 0.00000 0.00008 0.00008 0.02002 D92 -3.12133 0.00000 0.00000 0.00008 0.00008 -3.12126 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D102 0.00199 -0.00000 0.00000 0.00001 0.00001 0.00200 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00001 0.00001 -3.13991 D105 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 0.00000 0.00000 -0.00000 -0.00000 0.00063 D107 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 -0.00001 -0.00001 3.13988 D112 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-7.662749D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713787 2.562436 2 9 0 -3.569249 -1.143945 1.731357 3 9 0 -7.010172 -1.112401 -1.438993 4 8 0 -0.873665 0.291258 -1.258021 5 7 0 -2.131462 2.040661 0.731675 6 7 0 1.550470 -1.017445 0.229481 7 7 0 -1.824190 2.743501 -0.380985 8 7 0 -3.485731 3.761330 0.752612 9 7 0 8.661924 0.927577 -1.671008 10 6 0 -1.561455 -0.209441 -0.138601 11 6 0 -0.886587 -1.561873 0.255945 12 6 0 -1.438698 0.801557 1.026228 13 6 0 -3.038260 -0.457418 -0.476341 14 6 0 -0.805194 -2.513053 -0.941164 15 6 0 0.478582 -1.382894 0.865915 16 6 0 -3.968997 -0.908057 0.461435 17 6 0 -3.519364 -0.241682 -1.770112 18 6 0 2.652345 -0.968159 1.054885 19 6 0 -5.304111 -1.135605 0.170116 20 6 0 -4.850929 -0.455928 -2.113845 21 6 0 -3.122955 2.659242 1.391433 22 6 0 2.404351 -1.315416 2.360726 23 6 0 -5.722298 -0.899869 -1.131288 24 6 0 3.949164 -0.565487 0.491109 25 6 0 -2.666636 3.762961 -0.324972 26 6 0 5.113471 -0.519759 1.274012 27 6 0 4.034968 -0.215347 -0.865018 28 6 0 6.325604 -0.137046 0.724139 29 6 0 5.242149 0.168984 -1.426810 30 6 0 6.397467 0.210546 -0.633508 31 6 0 7.645509 0.605728 -1.205348 32 1 0 -1.526746 -2.011912 1.020671 33 1 0 -0.380793 1.026758 1.183409 34 1 0 -1.859960 0.400844 1.948001 35 1 0 -0.152251 -2.099677 -1.711233 36 1 0 -1.796761 -2.677406 -1.370552 37 1 0 -0.403620 -3.479063 -0.624215 38 1 0 -1.072801 1.246448 -1.314461 39 1 0 -2.815688 0.097118 -2.521987 40 1 0 -5.988983 -1.484005 0.933931 41 1 0 -5.210748 -0.284955 -3.122156 42 1 0 -3.536286 2.282172 2.316554 43 1 0 3.087459 -1.360520 3.196797 44 1 0 -2.681029 4.529526 -1.087729 45 1 0 5.079902 -0.786077 2.325145 46 1 0 3.137046 -0.249028 -1.471423 47 1 0 7.218695 -0.105867 1.338995 48 1 0 5.296463 0.437725 -2.476459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610609 4.273448 6.297596 0.000000 5 N 5.075417 3.634323 6.201242 2.932806 0.000000 6 N 2.562361 5.336961 8.722236 3.130781 4.812570 7 N 5.930097 4.755991 6.548417 2.772397 1.351449 8 N 7.155956 5.002664 6.401412 4.786119 2.189792 9 N 9.352614 12.863471 15.806009 9.565716 11.113462 10 C 3.861228 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369704 2.392980 3.841130 12 C 3.672122 2.970090 6.386068 2.407791 1.449849 13 C 5.017569 2.372172 4.139056 2.420126 2.919243 14 C 3.916348 4.081278 6.380549 2.822985 5.029283 15 C 1.749924 4.146205 7.840101 3.023650 4.307096 16 C 5.229517 1.352089 3.591953 3.738443 3.484895 17 C 6.259358 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260730 9.980203 4.400955 5.660588 19 C 6.536793 2.333944 2.345295 4.868713 4.524347 20 C 7.405311 4.111162 2.355570 4.136345 4.661056 21 C 5.958787 3.844341 6.111223 4.205503 1.342007 22 C 1.711966 6.009109 10.154423 5.140245 5.872875 23 C 7.497865 3.590255 1.341071 4.994405 5.001145 24 C 3.979086 7.641947 11.141429 5.201264 6.619961 25 C 7.072236 5.396380 6.623934 4.017219 2.090271 26 C 4.702263 8.717133 12.437618 6.550934 7.703177 27 C 4.977246 8.088731 11.096362 4.950331 6.757504 28 C 6.077375 9.996822 13.545235 7.479431 8.732951 29 C 6.294723 9.451906 12.319150 6.119364 7.907741 30 C 6.767011 10.332602 13.496806 7.298349 8.829251 31 C 8.191564 11.724180 14.757897 8.525139 10.069769 32 H 2.767124 2.330292 6.076761 3.305078 4.107620 33 H 3.270277 3.895953 7.443229 2.597010 2.072897 34 H 3.416089 2.314082 6.347150 3.356093 2.059650 35 H 4.385223 4.943756 6.933967 2.538190 5.198795 36 H 4.784488 3.887809 5.443673 3.110905 5.176054 37 H 3.821724 4.585052 7.064805 3.852009 5.940642 38 H 5.207870 4.606868 6.389996 0.977358 2.436844 39 H 6.469666 4.494333 4.497723 2.325243 3.851213 40 H 6.938363 2.570340 2.609920 5.841463 5.229211 41 H 8.360997 5.195092 2.599159 4.755766 5.453669 42 H 5.866386 3.475891 6.139637 4.881688 2.131596 43 H 2.446067 6.819543 11.113697 6.185812 6.699402 44 H 8.005367 6.397223 7.120127 4.610692 3.131567 45 H 4.432919 8.676892 12.666693 7.031692 7.907804 46 H 4.909957 7.485524 10.183933 4.052561 6.152519 47 H 6.775321 10.844874 14.532412 8.508143 9.612589 48 H 7.118627 9.940233 12.447188 6.290988 8.248369 6 7 8 9 10 6 N 0.000000 7 N 5.089765 0.000000 8 N 6.962304 2.254271 0.000000 9 N 7.613656 10.720090 12.707070 0.000000 10 C 3.236113 2.974499 4.501569 10.399931 0.000000 11 C 2.497268 4.452080 5.944638 10.054082 1.562109 12 C 3.588690 2.428991 3.609082 10.455311 1.547260 13 C 4.676350 3.424754 4.416831 11.842286 1.535094 14 C 3.025955 5.383633 7.030081 10.099353 2.553951 15 C 1.299056 4.887193 6.495511 8.873633 2.558866 16 C 5.525421 4.317839 4.703350 12.940519 2.577666 17 C 5.504851 3.703323 4.731741 12.237678 2.548778 18 C 1.377625 5.989783 7.754702 6.865811 4.444791 19 C 6.855856 5.240327 5.256024 14.237156 3.867889 20 C 6.839911 4.732895 5.278789 13.590710 3.844864 21 C 6.058800 2.198944 1.324499 12.298805 3.606748 22 C 2.315191 6.470884 7.940557 7.774518 4.816372 23 C 7.399910 5.388167 5.502553 14.509883 4.332982 24 C 2.454883 6.711301 8.606241 5.395748 5.557898 25 C 6.398725 1.323689 1.353553 11.755318 4.127485 26 C 3.746160 7.843406 9.620076 4.833160 6.829818 27 C 2.830904 6.581701 8.659769 4.833696 5.643374 28 C 4.880748 8.714241 10.557483 3.511202 7.934436 29 C 4.216563 7.593091 9.686626 3.511404 6.934819 30 C 5.074061 8.606699 10.592780 2.591969 7.985347 31 C 6.468611 9.742938 11.734391 1.163411 9.304334 32 H 3.329294 4.966594 6.102442 10.940508 2.143366 33 H 2.969599 2.734580 4.159821 9.483051 2.160987 34 H 4.073805 3.303558 3.919815 11.139332 2.194416 35 H 2.799438 5.293515 7.178720 9.319633 2.834081 36 H 4.064422 5.510555 6.986972 11.066628 2.768379 37 H 3.256812 6.387290 7.988639 10.134019 3.502403 38 H 3.793483 1.917584 4.052117 9.746470 1.934177 39 H 5.279787 3.545462 4.959679 11.539038 2.710647 40 H 7.586651 6.078348 5.814869 15.074831 4.730523 41 H 7.581826 5.306066 5.861906 14.000968 4.714302 42 H 6.412365 3.228129 2.153226 12.904724 4.016950 43 H 3.359316 7.332653 8.684136 7.746327 5.836289 44 H 7.099965 2.103223 2.150471 11.915403 4.961058 45 H 4.111233 8.212645 9.824553 5.633537 7.107051 46 H 2.449646 5.895603 8.055462 5.652302 4.884045 47 H 5.847288 9.635923 11.396657 3.494429 8.904216 48 H 4.844801 7.772471 9.929762 3.495001 7.274300 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527006 2.530085 0.000000 14 C 1.531157 3.906225 3.070550 0.000000 15 C 1.505915 2.910925 3.876381 2.488147 0.000000 16 C 3.157681 3.105508 1.395984 3.814832 4.491105 17 C 3.574818 3.638273 1.397084 3.634969 4.922862 18 C 3.676253 4.457504 5.915107 4.280827 2.221027 19 C 4.438873 4.407601 2.451923 4.834518 5.829651 20 C 4.749213 4.804648 2.442783 4.687741 6.175914 21 C 4.910039 2.533988 3.634463 6.129083 5.439311 22 C 3.914219 4.586009 6.197348 4.757940 2.438770 23 C 5.074127 5.089102 2.797996 5.178457 6.532461 24 C 4.942932 5.584283 7.054908 5.333699 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174395 6.688661 8.337766 6.626524 4.732203 27 C 5.224116 5.879789 7.088033 5.358397 4.123976 28 C 7.366481 7.826661 9.445938 7.698502 5.979960 29 C 6.587027 7.145016 8.358286 6.633214 5.509672 30 C 7.549175 8.031780 9.460646 7.706554 6.310351 31 C 8.923594 9.356340 10.761257 9.011713 7.720726 32 H 1.094141 2.814851 2.634800 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577936 34 H 2.768170 1.089816 2.828858 4.236815 3.133913 35 H 2.167550 4.191156 3.542742 1.090972 2.748348 36 H 2.172171 4.239805 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718950 38 H 3.222967 2.410525 2.732880 3.787454 3.751569 39 H 3.767040 3.870680 2.131130 3.654323 4.951821 40 H 5.147832 5.092879 3.427757 5.607726 6.468713 41 H 5.633868 5.711214 3.427796 5.397227 7.034107 42 H 5.103302 2.873507 3.943812 6.408259 5.626387 43 H 4.947948 5.465532 7.199442 5.796879 3.498536 44 H 6.490811 4.462057 5.036966 7.289592 6.982591 45 H 6.362581 6.833733 8.594236 6.948782 4.863917 46 H 4.571322 5.317839 6.258436 4.576924 3.717020 47 H 8.305935 8.710436 10.422292 8.681962 6.876317 48 H 7.049435 7.600235 8.617967 6.949420 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648154 6.826299 0.000000 19 C 1.385344 2.783685 8.007250 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782367 4.309044 6.828279 4.544218 4.997714 22 C 6.662793 7.301173 1.373794 8.015703 8.567356 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925623 7.810050 1.470282 9.276377 9.178204 25 C 4.912533 4.341974 7.251141 5.585457 5.076438 26 C 9.127008 9.158049 2.511220 10.493993 10.524777 27 C 8.142651 7.608404 2.482821 9.441228 8.976448 28 C 10.326775 10.156556 3.780606 11.685647 11.535629 29 C 9.464179 8.777847 3.762843 10.745963 10.135717 30 C 10.483975 9.991992 4.273869 11.806137 11.364946 31 C 11.830742 11.211220 5.702409 13.138372 12.574317 32 H 2.737851 3.859107 4.307596 3.969868 4.826641 33 H 4.140044 4.492533 3.632648 5.471896 5.749118 34 H 2.893291 4.121992 4.799241 4.169380 5.116497 35 H 4.550603 3.846175 4.098475 5.568714 4.994155 36 H 3.347444 3.009944 5.347786 4.129445 3.849077 37 H 4.527761 4.636979 4.296852 5.489770 5.580045 38 H 4.022890 2.899624 4.939129 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867722 2.148173 40 H 2.152978 3.867071 8.657556 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401672 1.084156 42 H 3.715679 4.803224 7.103211 4.406088 5.371584 43 H 7.581589 8.340988 2.220599 8.923555 9.593707 44 H 5.798800 4.892124 7.953628 6.368394 5.533185 45 H 9.239635 9.540171 2.745860 10.611035 10.882786 46 H 7.393653 6.663112 2.671015 8.644872 8.016437 47 H 11.250692 11.179933 4.655730 12.619324 12.558682 48 H 9.812802 8.870137 4.630147 11.038655 10.193119 21 22 23 24 25 21 C 0.000000 22 C 6.876667 0.000000 23 C 5.078186 8.854901 0.000000 24 C 7.824598 2.538565 9.812296 0.000000 25 C 2.091044 7.662754 5.632867 7.947972 0.000000 26 C 8.829415 3.025451 11.106028 1.403795 9.023775 27 C 8.036834 3.778160 9.784871 1.403225 7.812175 28 C 9.876223 4.409445 12.213782 2.425971 9.857539 29 C 9.171633 4.960037 11.020385 2.426864 8.756689 30 C 10.036680 5.219098 12.180703 2.803779 9.740268 31 C 11.265879 6.624004 13.452531 4.232337 10.820514 32 H 4.950255 4.211220 4.844608 5.688424 6.038150 33 H 3.198083 3.824772 6.131998 4.665088 3.871317 34 H 2.646750 4.615218 5.107987 6.066486 4.137748 35 H 6.410844 4.871563 5.727242 4.901597 6.527968 36 H 6.153630 5.781591 4.315870 6.398565 6.582419 37 H 7.009737 4.634214 5.932765 5.355334 7.593267 38 H 3.677088 5.671044 5.124261 5.635896 3.138827 39 H 4.687617 7.285942 3.372894 7.435120 4.276389 40 H 5.058648 8.515411 2.162745 9.990322 6.336677 41 H 5.779244 9.439999 2.145544 9.850806 5.539167 42 H 1.081145 6.945197 5.176065 8.214218 3.150664 43 H 7.614924 1.080595 9.826308 2.948790 8.471276 44 H 3.136799 8.480347 6.223307 8.509485 1.081494 45 H 8.945888 2.727644 11.342284 2.165852 9.366201 46 H 7.472723 4.044675 8.889728 2.147374 7.147946 47 H 10.705060 5.068023 13.198563 3.408812 10.745064 48 H 9.527976 5.902218 11.180865 3.410001 8.893652 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718333 2.452913 2.452740 1.428558 32 H 6.810520 6.141346 8.078518 7.520931 8.394568 33 H 5.708490 5.023726 6.822106 6.258314 7.064856 34 H 7.066153 6.560712 8.294012 7.866579 8.653641 35 H 6.255849 4.669002 7.193439 5.858947 7.028330 36 H 7.707170 6.350304 8.764358 7.592848 8.719453 37 H 6.542097 5.514607 7.633453 6.769572 7.737447 38 H 6.934670 5.331805 7.797843 6.407195 7.572430 39 H 8.812588 7.055116 9.703370 8.132239 9.405394 40 H 11.149436 10.262812 12.389810 11.594990 12.599703 41 H 11.223678 9.517499 12.161550 10.599213 11.882321 42 H 9.151831 8.583932 10.278389 9.774418 10.567590 43 H 2.916969 4.325221 4.254000 5.325393 5.300532 44 H 9.582658 8.226058 10.304329 9.050196 10.063746 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384805 3.251647 0.000000 34 H 10.016962 2.606217 1.778850 0.000000 35 H 8.269232 3.059450 4.266823 4.749618 0.000000 36 H 9.998136 2.496746 4.716833 4.526855 1.776020 37 H 9.044983 2.473781 4.854941 4.877592 1.774120 38 H 8.742503 4.034329 2.601248 3.460971 3.493049 39 H 10.555987 4.319700 4.530222 4.581098 3.546424 40 H 13.958613 4.494193 6.149632 4.650788 6.437654 41 H 13.028846 5.806658 6.602042 6.115930 5.556287 42 H 11.842584 4.914949 3.580115 2.546624 6.846558 43 H 6.634820 5.143026 4.667076 5.398041 5.927126 44 H 11.047507 6.969084 4.766397 5.189974 7.122486 45 H 4.580813 6.844861 5.865929 7.050724 6.737456 46 H 4.596482 5.573979 4.588132 6.089734 3.781783 47 H 2.676233 8.956399 7.685003 9.113157 8.222531 48 H 2.676185 8.049026 6.780326 8.413774 6.059081 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990475 4.822312 0.000000 39 H 3.172065 4.712609 2.411791 0.000000 40 H 4.930475 6.132239 6.056359 4.951074 0.000000 41 H 4.521864 6.288921 4.768183 2.498499 4.300607 42 H 6.420134 7.187041 4.508409 5.357725 4.702283 43 H 6.815458 5.592494 6.667495 8.347236 9.355085 44 H 7.266484 8.339001 3.662841 4.660631 7.154875 45 H 8.032670 6.783798 7.431934 9.306721 11.177782 46 H 5.499967 4.866950 4.470335 6.054629 9.518157 47 H 9.758735 8.563430 8.810136 10.753475 13.285561 48 H 7.825656 7.159817 6.524707 8.119426 11.945087 41 42 43 44 45 41 H 0.000000 42 H 6.242879 0.000000 43 H 10.485526 7.610389 0.000000 44 H 5.806686 4.167878 9.291139 0.000000 45 H 11.654257 9.146197 2.249353 10.006767 0.000000 46 H 8.509517 8.080167 4.798974 7.538686 4.298493 47 H 13.207007 11.060198 4.700287 11.197339 2.451452 48 H 10.551810 10.217261 6.348166 9.072584 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741423 0.0622864 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2523057405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2722 1899. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000446 -0.000003155 -0.000002140 2 9 0.000000288 -0.000002328 -0.000000760 3 9 -0.000000133 0.000001429 -0.000000216 4 8 -0.000000158 0.000001410 0.000000562 5 7 0.000000062 -0.000001149 0.000002924 6 7 0.000000177 -0.000000296 -0.000001410 7 7 -0.000000165 0.000000416 0.000003691 8 7 -0.000000074 -0.000001071 0.000005205 9 7 -0.000000249 0.000002436 -0.000000027 10 6 0.000000019 0.000000114 0.000000112 11 6 0.000000026 -0.000000317 -0.000001640 12 6 0.000000127 -0.000001358 0.000001287 13 6 -0.000000047 0.000000468 -0.000000121 14 6 -0.000000008 0.000001071 -0.000002913 15 6 0.000000300 -0.000001065 -0.000001602 16 6 0.000000004 -0.000000785 -0.000000283 17 6 -0.000000290 0.000001985 0.000000271 18 6 0.000000079 -0.000001177 -0.000001476 19 6 0.000000110 -0.000000480 -0.000000465 20 6 -0.000000337 0.000002343 0.000000305 21 6 0.000000044 -0.000001827 0.000003876 22 6 0.000000442 -0.000002828 -0.000001903 23 6 -0.000000092 0.000001158 -0.000000276 24 6 0.000000124 -0.000000483 -0.000001049 25 6 -0.000000230 0.000000248 0.000005192 26 6 0.000000131 -0.000001374 -0.000001279 27 6 -0.000000163 0.000001247 -0.000000792 28 6 0.000000029 -0.000000636 -0.000000849 29 6 -0.000000187 0.000001932 -0.000000466 30 6 -0.000000047 0.000001071 -0.000000678 31 6 -0.000000287 0.000001751 -0.000000214 32 1 0.000000252 -0.000001368 -0.000002125 33 1 0.000000140 -0.000001497 0.000001445 34 1 0.000000264 -0.000002512 0.000000883 35 1 -0.000000154 0.000002076 -0.000002442 36 1 -0.000000066 0.000001591 -0.000002896 37 1 0.000000052 0.000000747 -0.000004093 38 1 -0.000000269 0.000001553 0.000001847 39 1 -0.000000354 0.000002955 0.000000661 40 1 0.000000193 -0.000001443 -0.000000831 41 1 -0.000000444 0.000003585 0.000000530 42 1 0.000000229 -0.000003028 0.000003451 43 1 0.000000561 -0.000003809 -0.000001945 44 1 -0.000000354 0.000001202 0.000006059 45 1 0.000000388 -0.000002622 -0.000001579 46 1 -0.000000181 0.000001914 -0.000000640 47 1 0.000000196 -0.000001342 -0.000001043 48 1 -0.000000395 0.000003250 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006059 RMS 0.000001643 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 0.000000039 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= 3.50D-11 DEPred=-7.66D-12 R=-4.57D+00 Trust test=-4.57D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-3.05202726D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25802 0.74198 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 0.00000 2.55387 R8 2.73982 0.00000 -0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 0.00000 0.00000 -0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 -0.00000 0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 0.00000 -0.00000 0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05945 0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 -0.00000 0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 0.00000 -0.00000 2.61792 R30 2.63013 -0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 -0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 -0.00000 0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 0.00000 -0.00000 2.61718 R44 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 -0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 0.00000 -0.00000 1.86957 A3 2.09797 0.00000 0.00000 -0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 -0.00000 0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 0.00000 0.00000 1.79182 A9 1.87346 -0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 0.00000 1.90851 A14 1.92571 -0.00000 -0.00000 0.00000 -0.00000 1.92571 A15 1.94263 0.00000 -0.00000 0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 -0.00000 1.97257 A17 1.85445 0.00000 0.00000 -0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 0.00000 -0.00000 0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 -0.00000 0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 -0.00000 0.00000 -0.00000 1.94532 A26 1.90527 0.00000 -0.00000 0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 -0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 0.00000 0.00000 -0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 0.00000 1.98167 A37 2.10793 0.00000 -0.00000 0.00000 -0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 0.00000 -0.00000 2.15833 A42 2.13459 0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 -0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 -0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 -0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 -0.00000 0.00000 1.92707 A55 2.14405 0.00000 -0.00000 0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 0.00000 -0.00000 1.92312 A58 2.10529 0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 0.00000 0.00000 -0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 -0.00000 0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 -0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 -0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 0.00000 0.00000 -0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 -0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 -0.00000 0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A85 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 0.00000 -0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 -0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 -0.00000 0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 0.00000 0.00000 -0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 0.00000 -0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 -0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 -0.00000 0.00000 -0.00000 0.03300 D20 -0.00835 -0.00000 -0.00000 0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00001 0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 -0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92454 0.00000 0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 0.00000 0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 -0.00000 0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 0.00000 0.00000 -0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 0.00000 -0.00000 -0.00000 1.22423 D36 1.17167 0.00000 0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 0.00000 0.00000 -0.00000 -0.00000 -2.94038 D38 -0.89264 -0.00000 0.00000 -0.00000 -0.00000 -0.89265 D39 1.15748 0.00000 -0.00000 0.00000 0.00000 1.15748 D40 -0.92716 0.00000 -0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 0.00000 0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 0.00000 0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 -0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 0.00000 0.00000 -3.05311 D47 1.13004 0.00000 -0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 0.00000 -0.00000 -2.01309 D52 -0.98932 0.00000 -0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 0.00000 -0.00000 -0.00000 -0.00000 2.15723 D54 1.12785 -0.00000 0.00000 -0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 -0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 -0.00000 0.00000 -3.06325 D57 -1.07253 0.00000 0.00000 -0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 -0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 -0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 -0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 -0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 -0.00000 0.00000 -1.02574 D63 1.92719 -0.00000 -0.00000 -0.00001 -0.00001 1.92718 D64 -1.24574 -0.00000 -0.00000 -0.00001 -0.00001 -1.24575 D65 -2.17265 -0.00000 -0.00000 -0.00001 -0.00001 -2.17266 D66 0.93760 0.00000 -0.00000 -0.00001 -0.00001 0.93759 D67 -0.11051 -0.00000 -0.00000 -0.00001 -0.00001 -0.11052 D68 2.99974 0.00000 -0.00000 -0.00001 -0.00001 2.99974 D69 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 0.00000 -0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 0.00000 0.00000 -0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 -0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 D86 3.13868 0.00000 -0.00001 0.00000 -0.00001 3.13867 D87 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D89 -3.12046 -0.00000 -0.00005 0.00000 -0.00005 -3.12051 D90 0.02145 -0.00000 -0.00005 0.00000 -0.00005 0.02140 D91 0.02002 -0.00000 -0.00006 0.00000 -0.00006 0.01996 D92 -3.12126 -0.00000 -0.00006 0.00000 -0.00006 -3.12131 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D102 0.00200 -0.00000 -0.00001 -0.00000 -0.00001 0.00199 D103 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 -3.13991 -0.00000 -0.00001 0.00000 -0.00001 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00001 -0.00000 0.00000 3.13988 D112 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14103 0.00000 0.00000 -0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 -0.00000 -0.00000 0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.158756D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713781 2.562429 2 9 0 -3.569249 -1.143960 1.731350 3 9 0 -7.010171 -1.112396 -1.439001 4 8 0 -0.873667 0.291271 -1.258015 5 7 0 -2.131469 2.040657 0.731692 6 7 0 1.550472 -1.017445 0.229473 7 7 0 -1.824197 2.743506 -0.380963 8 7 0 -3.485741 3.761323 0.752641 9 7 0 8.661936 0.927548 -1.671012 10 6 0 -1.561456 -0.209438 -0.138600 11 6 0 -0.886585 -1.561871 0.255937 12 6 0 -1.438702 0.801552 1.026236 13 6 0 -3.038261 -0.457414 -0.476343 14 6 0 -0.805191 -2.513042 -0.941179 15 6 0 0.478583 -1.382893 0.865908 16 6 0 -3.968997 -0.908062 0.461430 17 6 0 -3.519364 -0.241669 -1.770112 18 6 0 2.652345 -0.968154 1.054879 19 6 0 -5.304111 -1.135610 0.170108 20 6 0 -4.850929 -0.455914 -2.113847 21 6 0 -3.122964 2.659231 1.391453 22 6 0 2.404350 -1.315409 2.360721 23 6 0 -5.722298 -0.899864 -1.131294 24 6 0 3.949166 -0.565486 0.491104 25 6 0 -2.666646 3.762964 -0.324942 26 6 0 5.113459 -0.519696 1.274024 27 6 0 4.034986 -0.215413 -0.865039 28 6 0 6.325595 -0.136990 0.724152 29 6 0 5.242170 0.168910 -1.426831 30 6 0 6.397474 0.210532 -0.633512 31 6 0 7.645519 0.605705 -1.205352 32 1 0 -1.526743 -2.011916 1.020660 33 1 0 -0.380797 1.026755 1.183419 34 1 0 -1.859964 0.400832 1.948006 35 1 0 -0.152249 -2.099660 -1.711245 36 1 0 -1.796757 -2.677394 -1.370568 37 1 0 -0.403615 -3.479054 -0.624237 38 1 0 -1.072804 1.246461 -1.314449 39 1 0 -2.815688 0.097138 -2.521984 40 1 0 -5.988983 -1.484018 0.933920 41 1 0 -5.210749 -0.284933 -3.122157 42 1 0 -3.536294 2.282153 2.316572 43 1 0 3.087458 -1.360514 3.196792 44 1 0 -2.681039 4.529535 -1.087694 45 1 0 5.079876 -0.785955 2.325172 46 1 0 3.137075 -0.249140 -1.471458 47 1 0 7.218675 -0.105762 1.339022 48 1 0 5.296497 0.437598 -2.476493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610603 4.273448 6.297596 0.000000 5 N 5.075404 3.634324 6.201241 2.932806 0.000000 6 N 2.562361 5.336964 8.722237 3.130783 4.812577 7 N 5.930085 4.755992 6.548415 2.772397 1.351449 8 N 7.155943 5.002664 6.401409 4.786120 2.189792 9 N 9.352614 12.863480 15.806016 9.565727 11.113487 10 C 3.861222 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392980 3.841130 12 C 3.672111 2.970090 6.386068 2.407791 1.449849 13 C 5.017565 2.372172 4.139056 2.420126 2.919243 14 C 3.916353 4.081276 6.380549 2.822985 5.029283 15 C 1.749924 4.146206 7.840102 3.023649 4.307096 16 C 5.229514 1.352089 3.591953 3.738443 3.484895 17 C 6.259355 3.616193 3.612967 2.746995 3.659820 18 C 2.537978 6.260731 9.980203 4.400954 5.660589 19 C 6.536791 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958775 3.844341 6.111221 4.205503 1.342007 22 C 1.711966 6.009109 10.154423 5.140240 5.872867 23 C 7.497864 3.590255 1.341071 4.994405 5.001143 24 C 3.979086 7.641950 11.141431 5.201266 6.619968 25 C 7.072223 5.396381 6.623931 4.017220 2.090271 26 C 4.702262 8.717125 12.437613 6.550921 7.703149 27 C 4.977247 8.088747 11.096373 4.950357 6.757556 28 C 6.077374 9.996818 13.545231 7.479423 8.732933 29 C 6.294724 9.451922 12.319162 6.119389 7.907794 30 C 6.767011 10.332608 13.496811 7.298357 8.829270 31 C 8.191564 11.724188 14.757903 8.525149 10.069792 32 H 2.767124 2.330292 6.076763 3.305078 4.107620 33 H 3.270264 3.895954 7.443229 2.597010 2.072897 34 H 3.416079 2.314083 6.347150 3.356093 2.059650 35 H 4.385227 4.943755 6.933967 2.538190 5.198795 36 H 4.784492 3.887807 5.443673 3.110906 5.176054 37 H 3.821734 4.585051 7.064806 3.852009 5.940642 38 H 5.207861 4.606869 6.389995 0.977358 2.436844 39 H 6.469663 4.494333 4.497723 2.325243 3.851212 40 H 6.938362 2.570340 2.609920 5.841463 5.229211 41 H 8.360995 5.195092 2.599159 4.755767 5.453667 42 H 5.866374 3.475892 6.139635 4.881688 2.131596 43 H 2.446067 6.819542 11.113696 6.185807 6.699394 44 H 8.005354 6.397224 7.120125 4.610693 3.131567 45 H 4.432917 8.676875 12.666681 7.031665 7.907743 46 H 4.909960 7.485550 10.183951 4.052610 6.152608 47 H 6.775319 10.844864 14.532404 8.508127 9.612551 48 H 7.118627 9.940257 12.447206 6.291027 8.248450 6 7 8 9 10 6 N 0.000000 7 N 5.089771 0.000000 8 N 6.962311 2.254271 0.000000 9 N 7.613657 10.720118 12.707102 0.000000 10 C 3.236117 2.974499 4.501569 10.399941 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588696 2.428991 3.609082 10.455329 1.547260 13 C 4.676353 3.424753 4.416830 11.842296 1.535094 14 C 3.025952 5.383634 7.030081 10.099347 2.553951 15 C 1.299056 4.887192 6.495511 8.873633 2.558866 16 C 5.525423 4.317839 4.703350 12.940527 2.577666 17 C 5.504853 3.703322 4.731739 12.237687 2.548779 18 C 1.377625 5.989783 7.754703 6.865811 4.444791 19 C 6.855858 5.240326 5.256022 14.237164 3.867889 20 C 6.839912 4.732893 5.278786 13.590718 3.844864 21 C 6.058807 2.198944 1.324499 12.298833 3.606748 22 C 2.315191 6.470876 7.940549 7.774517 4.816368 23 C 7.399911 5.388166 5.502551 14.509891 4.332982 24 C 2.454883 6.711308 8.606249 5.395748 5.557900 25 C 6.398731 1.323689 1.353553 11.755351 4.127486 26 C 3.746161 7.843376 9.620043 4.833161 6.829807 27 C 2.830905 6.581760 8.659830 4.833696 5.643396 28 C 4.880749 8.714221 10.557461 3.511202 7.934429 29 C 4.216564 7.593150 9.686690 3.511404 6.934841 30 C 5.074062 8.606720 10.592804 2.591969 7.985355 31 C 6.468612 9.742964 11.734420 1.163411 9.304344 32 H 3.329294 4.966595 6.102443 10.940508 2.143366 33 H 2.969608 2.734580 4.159821 9.483072 2.160987 34 H 4.073811 3.303558 3.919815 11.139349 2.194416 35 H 2.799434 5.293516 7.178721 9.319628 2.834081 36 H 4.064420 5.510556 6.986971 11.066623 2.768379 37 H 3.256808 6.387291 7.988639 10.134007 3.502403 38 H 3.793487 1.917584 4.052118 9.746488 1.934177 39 H 5.279789 3.545460 4.959677 11.539047 2.710647 40 H 7.586654 6.078348 5.814868 15.074838 4.730523 41 H 7.581827 5.306064 5.861902 14.000976 4.714302 42 H 6.412372 3.228129 2.153226 12.904752 4.016949 43 H 3.359316 7.332644 8.684126 7.746325 5.836285 44 H 7.099972 2.103223 2.150471 11.915438 4.961059 45 H 4.111233 8.212581 9.824480 5.633537 7.107028 46 H 2.449647 5.895704 8.055565 5.652301 4.884085 47 H 5.847289 9.635881 11.396610 3.494429 8.904202 48 H 4.844802 7.772563 9.929862 3.495001 7.274333 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070550 0.000000 15 C 1.505915 2.910926 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814832 4.491106 17 C 3.574819 3.638273 1.397084 3.634969 4.922862 18 C 3.676253 4.457505 5.915107 4.280828 2.221027 19 C 4.438874 4.407601 2.451923 4.834518 5.829652 20 C 4.749214 4.804648 2.442783 4.687742 6.175915 21 C 4.910039 2.533988 3.634462 6.129083 5.439311 22 C 3.914219 4.586003 6.197346 4.757943 2.438770 23 C 5.074128 5.089101 2.797995 5.178458 6.532461 24 C 4.942932 5.584288 7.054911 5.333697 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174396 6.688640 8.337757 6.626536 4.732203 27 C 5.224117 5.879830 7.088051 5.358378 4.123978 28 C 7.366482 7.826648 9.445933 7.698510 5.979960 29 C 6.587029 7.145055 8.358304 6.633196 5.509673 30 C 7.549176 8.031795 9.460653 7.706549 6.310352 31 C 8.923596 9.356357 10.761265 9.011708 7.720726 32 H 1.094141 2.814851 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577936 34 H 2.768170 1.089816 2.828858 4.236815 3.133914 35 H 2.167550 4.191157 3.542742 1.090972 2.748348 36 H 2.172171 4.239804 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787454 3.751568 39 H 3.767041 3.870679 2.131130 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607726 6.468714 41 H 5.633869 5.711213 3.427796 5.397228 7.034108 42 H 5.103302 2.873507 3.943811 6.408258 5.626387 43 H 4.947948 5.465525 7.199440 5.796882 3.498536 44 H 6.490811 4.462057 5.036966 7.289593 6.982591 45 H 6.362581 6.833687 8.594217 6.948805 4.863917 46 H 4.571323 5.317909 6.258466 4.576888 3.717022 47 H 8.305936 8.710409 10.422280 8.681978 6.876317 48 H 7.049436 7.600294 8.617994 6.949392 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648155 6.826299 0.000000 19 C 1.385344 2.783685 8.007250 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782366 4.309042 6.828280 4.544217 4.997711 22 C 6.662791 7.301170 1.373794 8.015703 8.567355 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925626 7.810051 1.470282 9.276380 9.178205 25 C 4.912533 4.341972 7.251141 5.585456 5.076436 26 C 9.127001 9.158040 2.511219 10.493987 10.524770 27 C 8.142667 7.608420 2.482822 9.441241 8.976461 28 C 10.326771 10.156551 3.780606 11.685644 11.535625 29 C 9.464195 8.777864 3.762844 10.745977 10.135731 30 C 10.483982 9.991999 4.273870 11.806143 11.364952 31 C 11.830750 11.211227 5.702409 13.138379 12.574324 32 H 2.737853 3.859109 4.307596 3.969870 4.826644 33 H 4.140044 4.492532 3.632649 5.471896 5.749118 34 H 2.893292 4.121992 4.799243 4.169380 5.116497 35 H 4.550603 3.846175 4.098475 5.568713 4.994155 36 H 3.347443 3.009945 5.347785 4.129444 3.849078 37 H 4.527760 4.636980 4.296853 5.489770 5.580046 38 H 4.022890 2.899623 4.939127 5.077610 4.220349 39 H 3.352806 1.084095 6.620286 3.867722 2.148173 40 H 2.152978 3.867071 8.657557 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715678 4.803223 7.103212 4.406086 5.371582 43 H 7.581588 8.340986 2.220599 8.923555 9.593705 44 H 5.798800 4.892123 7.953628 6.368394 5.533183 45 H 9.239618 9.540154 2.745860 10.611020 10.882771 46 H 7.393679 6.663140 2.671016 8.644894 8.016460 47 H 11.250682 11.179922 4.655730 12.619315 12.558672 48 H 9.812826 8.870163 4.630147 11.038676 10.193141 21 22 23 24 25 21 C 0.000000 22 C 6.876659 0.000000 23 C 5.078184 8.854900 0.000000 24 C 7.824605 2.538564 9.812298 0.000000 25 C 2.091044 7.662745 5.632866 7.947979 0.000000 26 C 8.829385 3.025449 11.106022 1.403795 9.023741 27 C 8.036889 3.778160 9.784884 1.403225 7.812238 28 C 9.876204 4.409443 12.213778 2.425971 9.857517 29 C 9.171690 4.960038 11.020398 2.426864 8.756755 30 C 10.036701 5.219097 12.180708 2.803780 9.740291 31 C 11.265904 6.624003 13.452537 4.232337 10.820543 32 H 4.950255 4.211220 4.844610 5.688424 6.038151 33 H 3.198083 3.824764 6.131997 4.665095 3.871317 34 H 2.646750 4.615213 5.107987 6.066492 4.137748 35 H 6.410844 4.871566 5.727242 4.901595 6.527969 36 H 6.153629 5.781594 4.315870 6.398564 6.582419 37 H 7.009736 4.634220 5.932766 5.355331 7.593267 38 H 3.677088 5.671036 5.124261 5.635899 3.138828 39 H 4.687615 7.285939 3.372894 7.435121 4.276387 40 H 5.058647 8.515411 2.162745 9.990325 6.336677 41 H 5.779241 9.439998 2.145544 9.850807 5.539164 42 H 1.081145 6.945190 5.176063 8.214225 3.150664 43 H 7.614915 1.080595 9.826308 2.948789 8.471266 44 H 3.136799 8.480337 6.223306 8.509492 1.081494 45 H 8.945822 2.727641 11.342270 2.165853 9.366129 46 H 7.472815 4.044677 8.889749 2.147374 7.148052 47 H 10.705019 5.068021 13.198554 3.408812 10.745017 48 H 9.528063 5.902218 11.180885 3.410001 8.893755 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718333 2.452913 2.452740 1.428558 32 H 6.810521 6.141345 8.078519 7.520930 8.394568 33 H 5.708465 5.023774 6.822091 6.258360 7.064873 34 H 7.066134 6.560748 8.294000 7.866614 8.653654 35 H 6.255861 4.668981 7.193448 5.858929 7.028326 36 H 7.707180 6.350287 8.764366 7.592833 8.719450 37 H 6.542118 5.514574 7.633467 6.769541 7.737438 38 H 6.934649 5.331845 7.797829 6.407234 7.572443 39 H 8.812579 7.055133 9.703364 8.132256 9.405400 40 H 11.149431 10.262825 12.389807 11.595004 12.599709 41 H 11.223671 9.517512 12.161546 10.599227 11.882326 42 H 9.151803 8.583984 10.278371 9.774472 10.567610 43 H 2.916967 4.325222 4.253997 5.325393 5.300531 44 H 9.582623 8.226123 10.304305 9.050266 10.063771 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384824 3.251647 0.000000 34 H 10.016978 2.606216 1.778850 0.000000 35 H 8.269227 3.059450 4.266824 4.749618 0.000000 36 H 9.998131 2.496746 4.716834 4.526854 1.776020 37 H 9.044972 2.473781 4.854942 4.877592 1.774120 38 H 8.742519 4.034329 2.601248 3.460971 3.493049 39 H 10.555995 4.319701 4.530221 4.581098 3.546425 40 H 13.958620 4.494195 6.149632 4.650788 6.437653 41 H 13.028853 5.806660 6.602041 6.115929 5.556287 42 H 11.842609 4.914949 3.580115 2.546624 6.846558 43 H 6.634819 5.143026 4.667068 5.398035 5.927129 44 H 11.047538 6.969085 4.766396 5.189974 7.122487 45 H 4.580813 6.844863 5.865874 7.050680 6.737478 46 H 4.596482 5.573978 4.588214 6.089794 3.781742 47 H 2.676233 8.956400 7.684971 9.113132 8.222546 48 H 2.676185 8.049024 6.780393 8.413826 6.059052 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990475 4.822312 0.000000 39 H 3.172067 4.712610 2.411790 0.000000 40 H 4.930473 6.132239 6.056359 4.951074 0.000000 41 H 4.521866 6.288922 4.768182 2.498499 4.300607 42 H 6.420133 7.187040 4.508409 5.357723 4.702282 43 H 6.815461 5.592500 6.667488 8.347232 9.355085 44 H 7.266485 8.339002 3.662842 4.660629 7.154875 45 H 8.032691 6.783839 7.431893 9.306703 11.177769 46 H 5.499936 4.866890 4.470409 6.054660 9.518177 47 H 9.758749 8.563456 8.810110 10.753464 13.285553 48 H 7.825631 7.159769 6.524769 8.119454 11.945107 41 42 43 44 45 41 H 0.000000 42 H 6.242876 0.000000 43 H 10.485524 7.610381 0.000000 44 H 5.806683 4.167878 9.291128 0.000000 45 H 11.654243 9.146133 2.249349 10.006693 0.000000 46 H 8.509539 8.080252 4.798976 7.538797 4.298494 47 H 13.206998 11.060158 4.700284 11.197288 2.451451 48 H 10.551831 10.217341 6.348167 9.072695 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741426 0.0622863 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2520414442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2786. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3528 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2786. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1476 486. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000459 -0.000003129 -0.000002120 2 9 0.000000296 -0.000002312 -0.000000779 3 9 -0.000000162 0.000001429 -0.000000230 4 8 -0.000000169 0.000001461 0.000000575 5 7 0.000000028 -0.000001077 0.000002945 6 7 0.000000123 -0.000000242 -0.000001419 7 7 -0.000000186 0.000000346 0.000003767 8 7 -0.000000060 -0.000001057 0.000005169 9 7 -0.000000262 0.000002427 -0.000000019 10 6 -0.000000017 0.000000081 0.000000091 11 6 0.000000072 -0.000000347 -0.000001648 12 6 0.000000102 -0.000001312 0.000001305 13 6 -0.000000078 0.000000428 -0.000000026 14 6 -0.000000025 0.000001083 -0.000002866 15 6 0.000000206 -0.000001092 -0.000001605 16 6 0.000000075 -0.000000769 -0.000000397 17 6 -0.000000236 0.000001987 0.000000335 18 6 0.000000168 -0.000001201 -0.000001416 19 6 0.000000111 -0.000000470 -0.000000480 20 6 -0.000000311 0.000002354 0.000000259 21 6 0.000000136 -0.000001905 0.000003830 22 6 0.000000398 -0.000002833 -0.000001873 23 6 -0.000000113 0.000001124 -0.000000177 24 6 0.000000085 -0.000000463 -0.000001147 25 6 -0.000000260 0.000000303 0.000005173 26 6 0.000000215 -0.000001374 -0.000001259 27 6 -0.000000130 0.000001239 -0.000000767 28 6 0.000000111 -0.000000638 -0.000000974 29 6 -0.000000196 0.000001966 -0.000000430 30 6 -0.000000083 0.000001044 -0.000000577 31 6 -0.000000268 0.000001766 -0.000000219 32 1 0.000000243 -0.000001352 -0.000002141 33 1 0.000000129 -0.000001501 0.000001438 34 1 0.000000269 -0.000002506 0.000000880 35 1 -0.000000150 0.000002076 -0.000002450 36 1 -0.000000078 0.000001582 -0.000002909 37 1 0.000000060 0.000000731 -0.000004098 38 1 -0.000000254 0.000001542 0.000001816 39 1 -0.000000371 0.000002949 0.000000643 40 1 0.000000195 -0.000001438 -0.000000839 41 1 -0.000000445 0.000003582 0.000000520 42 1 0.000000226 -0.000003029 0.000003450 43 1 0.000000535 -0.000003815 -0.000001993 44 1 -0.000000355 0.000001183 0.000006073 45 1 0.000000374 -0.000002656 -0.000001583 46 1 -0.000000203 0.000001931 -0.000000637 47 1 0.000000186 -0.000001358 -0.000001062 48 1 -0.000000391 0.000003261 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006073 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000015 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -1.64D-11 DEPred=-2.16D-11 R= 7.58D-01 Trust test= 7.58D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-4.00767756D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70934 0.29066 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 -0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 -0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 0.00000 0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 -0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 -0.00000 0.00000 0.00000 2.50141 R13 2.50294 0.00000 -0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 -0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 -0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 -0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 -0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 -0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 -0.00000 0.00000 0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 -0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 -0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 0.00000 -0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 -0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 0.00000 -0.00000 0.00000 0.00000 1.85446 A18 1.92018 -0.00000 -0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89867 A20 1.87149 -0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 0.00000 0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 -0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 -0.00000 0.00000 -0.00000 0.00000 2.14809 A28 2.10608 0.00000 -0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 -0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 -0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 -0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 0.00000 2.20549 A48 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 -0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 -0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 -0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 -0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 -0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 -0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 -0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 -0.00000 0.00000 0.00000 2.10215 A71 2.07100 0.00000 0.00000 -0.00000 0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 0.00000 -0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 -0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 -0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 0.00000 0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 -0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 -0.00000 0.00000 0.00000 -0.72555 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 0.00000 -0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 -0.00000 -0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 0.00000 -0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 -0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 -0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 -0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00000 0.00000 -0.92454 D31 1.24660 -0.00000 0.00000 0.00000 0.00000 1.24660 D32 -2.98885 0.00000 0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 0.00000 0.00000 -2.99464 D34 -0.82350 -0.00000 0.00000 0.00000 0.00000 -0.82350 D35 1.22423 0.00000 0.00000 0.00000 0.00000 1.22424 D36 1.17167 0.00000 0.00000 0.00000 0.00000 1.17167 D37 -2.94038 -0.00000 0.00000 0.00000 0.00000 -2.94038 D38 -0.89265 0.00000 0.00000 0.00000 0.00000 -0.89264 D39 1.15748 0.00000 -0.00000 -0.00000 -0.00000 1.15747 D40 -0.92716 0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 0.00000 -2.01309 D52 -0.98933 -0.00000 0.00000 0.00000 0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 0.00000 2.15723 D54 1.12786 0.00000 -0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 -0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 -0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 -0.00000 -0.00000 0.00000 0.00000 -1.07253 D58 3.10739 -0.00000 -0.00000 0.00000 0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 -0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 -0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 -0.00000 0.00000 0.00000 -1.02574 D63 1.92718 0.00000 0.00000 0.00000 0.00001 1.92719 D64 -1.24575 0.00000 0.00000 0.00001 0.00001 -1.24574 D65 -2.17266 0.00000 0.00000 0.00000 0.00001 -2.17266 D66 0.93759 0.00000 0.00000 0.00000 0.00001 0.93760 D67 -0.11052 0.00000 0.00000 0.00000 0.00001 -0.11051 D68 2.99974 0.00000 0.00000 0.00000 0.00001 2.99974 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 -0.00000 0.00000 0.00000 0.00792 D75 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 -0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 0.00000 0.00000 -0.00000 0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12051 0.00000 0.00001 -0.00000 0.00001 -3.12050 D90 0.02140 0.00000 0.00002 -0.00000 0.00001 0.02141 D91 0.01996 0.00000 0.00002 -0.00000 0.00001 0.01998 D92 -3.12131 0.00000 0.00002 -0.00000 0.00002 -3.12130 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14086 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 -0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 0.00199 0.00000 0.00000 -0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 -0.00000 0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00064 D107 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 -0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D111 3.13988 0.00000 -0.00000 0.00000 -0.00000 3.13988 D112 -0.00100 0.00000 -0.00000 0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 -0.00000 0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 0.00000 -0.00000 -0.00032 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 0.000015 0.000004 NO Predicted change in Energy=-3.013567D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713796 2.562429 2 9 0 -3.569248 -1.143953 1.731354 3 9 0 -7.010175 -1.112388 -1.438992 4 8 0 -0.873665 0.291258 -1.258020 5 7 0 -2.131458 2.040656 0.731683 6 7 0 1.550469 -1.017450 0.229475 7 7 0 -1.824185 2.743500 -0.380975 8 7 0 -3.485723 3.761329 0.752627 9 7 0 8.661924 0.927577 -1.671005 10 6 0 -1.561455 -0.209444 -0.138602 11 6 0 -0.886588 -1.561877 0.255939 12 6 0 -1.438695 0.801550 1.026230 13 6 0 -3.038261 -0.457417 -0.476342 14 6 0 -0.805195 -2.513052 -0.941176 15 6 0 0.478581 -1.382902 0.865909 16 6 0 -3.968997 -0.908058 0.461434 17 6 0 -3.519366 -0.241674 -1.770111 18 6 0 2.652343 -0.968161 1.054881 19 6 0 -5.304113 -1.135602 0.170115 20 6 0 -4.850932 -0.455916 -2.113843 21 6 0 -3.122950 2.659237 1.391443 22 6 0 2.404349 -1.315422 2.360721 23 6 0 -5.722300 -0.899860 -1.131288 24 6 0 3.949162 -0.565486 0.491106 25 6 0 -2.666629 3.762962 -0.324956 26 6 0 5.113459 -0.519712 1.274022 27 6 0 4.034976 -0.215390 -0.865032 28 6 0 6.325592 -0.136999 0.724151 29 6 0 5.242158 0.168940 -1.426822 30 6 0 6.397466 0.210547 -0.633508 31 6 0 7.645509 0.605728 -1.205347 32 1 0 -1.526746 -2.011920 1.020663 33 1 0 -0.380790 1.026749 1.183412 34 1 0 -1.859958 0.400834 1.948002 35 1 0 -0.152251 -2.099673 -1.711241 36 1 0 -1.796762 -2.677402 -1.370565 37 1 0 -0.403623 -3.479064 -0.624230 38 1 0 -1.072800 1.246449 -1.314456 39 1 0 -2.815689 0.097128 -2.521985 40 1 0 -5.988985 -1.484005 0.933929 41 1 0 -5.210752 -0.284937 -3.122154 42 1 0 -3.536280 2.282164 2.316564 43 1 0 3.087457 -1.360527 3.196792 44 1 0 -2.681019 4.529531 -1.087711 45 1 0 5.079880 -0.785990 2.325165 46 1 0 3.137062 -0.249105 -1.471446 47 1 0 7.218675 -0.105783 1.339017 48 1 0 5.296481 0.437646 -2.476479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610607 4.273448 6.297596 0.000000 5 N 5.075412 3.634325 6.201241 2.932806 0.000000 6 N 2.562361 5.336961 8.722237 3.130781 4.812568 7 N 5.930092 4.755994 6.548417 2.772397 1.351449 8 N 7.155951 5.002667 6.401412 4.786119 2.189792 9 N 9.352613 12.863471 15.806011 9.565716 11.113458 10 C 3.861226 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392979 3.841130 12 C 3.672118 2.970091 6.386068 2.407791 1.449849 13 C 5.017567 2.372172 4.139056 2.420126 2.919243 14 C 3.916350 4.081279 6.380552 2.822983 5.029282 15 C 1.749924 4.146205 7.840102 3.023650 4.307095 16 C 5.229516 1.352089 3.591953 3.738444 3.484896 17 C 6.259357 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260728 9.980203 4.400952 5.660582 19 C 6.536792 2.333944 2.345295 4.868713 4.524347 20 C 7.405310 4.111162 2.355570 4.136345 4.661054 21 C 5.958782 3.844344 6.111222 4.205503 1.342007 22 C 1.711966 6.009107 10.154423 5.140242 5.872867 23 C 7.497864 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641946 11.141429 5.201261 6.619954 25 C 7.072230 5.396383 6.623934 4.017219 2.090271 26 C 4.702262 8.717123 12.437612 6.550921 7.703144 27 C 4.977247 8.088738 11.096368 4.950343 6.757525 28 C 6.077374 9.996814 13.545230 7.479420 8.732922 29 C 6.294723 9.451913 12.319156 6.119375 7.907760 30 C 6.767010 10.332601 13.496807 7.298348 8.829246 31 C 8.191564 11.724179 14.757899 8.525139 10.069766 32 H 2.767124 2.330293 6.076763 3.305078 4.107621 33 H 3.270272 3.895954 7.443229 2.597011 2.072897 34 H 3.416085 2.314083 6.347149 3.356093 2.059650 35 H 4.385223 4.943757 6.933972 2.538189 5.198794 36 H 4.784490 3.887811 5.443677 3.110903 5.176054 37 H 3.821728 4.585052 7.064808 3.852007 5.940641 38 H 5.207866 4.606869 6.389996 0.977358 2.436843 39 H 6.469665 4.494334 4.497723 2.325242 3.851212 40 H 6.938362 2.570340 2.609920 5.841463 5.229212 41 H 8.360997 5.195092 2.599159 4.755766 5.453668 42 H 5.866381 3.475894 6.139636 4.881688 2.131596 43 H 2.446067 6.819541 11.113696 6.185810 6.699394 44 H 8.005361 6.397226 7.120129 4.610693 3.131567 45 H 4.432917 8.676876 12.666682 7.031670 7.907750 46 H 4.909959 7.485539 10.183944 4.052589 6.152567 47 H 6.775319 10.844861 14.532403 8.508127 9.612546 48 H 7.118627 9.940245 12.447198 6.291007 8.248407 6 7 8 9 10 6 N 0.000000 7 N 5.089762 0.000000 8 N 6.962302 2.254271 0.000000 9 N 7.613656 10.720086 12.707064 0.000000 10 C 3.236113 2.974499 4.501570 10.399931 0.000000 11 C 2.497268 4.452080 5.944639 10.054083 1.562109 12 C 3.588688 2.428991 3.609082 10.455309 1.547260 13 C 4.676351 3.424755 4.416832 11.842287 1.535094 14 C 3.025955 5.383633 7.030082 10.099353 2.553951 15 C 1.299056 4.887191 6.495510 8.873633 2.558866 16 C 5.525421 4.317841 4.703352 12.940519 2.577667 17 C 5.504852 3.703323 4.731741 12.237679 2.548779 18 C 1.377625 5.989775 7.754694 6.865810 4.444789 19 C 6.855857 5.240328 5.256025 14.237157 3.867889 20 C 6.839912 4.732895 5.278788 13.590712 3.844864 21 C 6.058799 2.198944 1.324499 12.298800 3.606748 22 C 2.315191 6.470876 7.940548 7.774517 4.816369 23 C 7.399911 5.388167 5.502554 14.509884 4.332982 24 C 2.454883 6.711292 8.606232 5.395748 5.557895 25 C 6.398722 1.323689 1.353553 11.755312 4.127486 26 C 3.746160 7.843371 9.620036 4.833161 6.829806 27 C 2.830905 6.581725 8.659794 4.833696 5.643384 28 C 4.880748 8.714209 10.557446 3.511203 7.934426 29 C 4.216564 7.593112 9.686649 3.511404 6.934828 30 C 5.074061 8.606693 10.592773 2.591969 7.985346 31 C 6.468611 9.742933 11.734385 1.163411 9.304334 32 H 3.329294 4.966596 6.102445 10.940509 2.143366 33 H 2.969598 2.734580 4.159821 9.483049 2.160987 34 H 4.073804 3.303558 3.919816 11.139331 2.194416 35 H 2.799436 5.293515 7.178721 9.319633 2.834082 36 H 4.064421 5.510555 6.986973 11.066628 2.768378 37 H 3.256813 6.387290 7.988640 10.134021 3.502403 38 H 3.793481 1.917584 4.052117 9.746469 1.934177 39 H 5.279788 3.545461 4.959678 11.539039 2.710647 40 H 7.586652 6.078350 5.814871 15.074832 4.730523 41 H 7.581827 5.306065 5.861904 14.000970 4.714302 42 H 6.412364 3.228129 2.153226 12.904721 4.016950 43 H 3.359316 7.332645 8.684126 7.746325 5.836286 44 H 7.099962 2.103223 2.150471 11.915396 4.961059 45 H 4.111233 8.212588 9.824487 5.633537 7.107031 46 H 2.449646 5.895658 8.055518 5.652301 4.884067 47 H 5.847288 9.635875 11.396602 3.494430 8.904201 48 H 4.844801 7.772514 9.929808 3.495001 7.274316 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814834 4.491106 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457498 5.915105 4.280829 2.221027 19 C 4.438874 4.407601 2.451923 4.834521 5.829651 20 C 4.749215 4.804648 2.442783 4.687744 6.175916 21 C 4.910040 2.533988 3.634463 6.129084 5.439310 22 C 3.914220 4.586003 6.197346 4.757942 2.438770 23 C 5.074129 5.089101 2.797995 5.178461 6.532462 24 C 4.942932 5.584277 7.054907 5.333700 3.585188 25 C 5.644457 3.479007 4.239413 6.575181 6.147391 26 C 6.174395 6.688637 8.337757 6.626535 4.732203 27 C 5.224117 5.879806 7.088042 5.358387 4.123977 28 C 7.366481 7.826640 9.445930 7.698511 5.979959 29 C 6.587028 7.145031 8.358294 6.633206 5.509673 30 C 7.549175 8.031777 9.460646 7.706555 6.310351 31 C 8.923595 9.356337 10.761257 9.011713 7.720726 32 H 1.094140 2.814853 2.634801 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150203 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133913 35 H 2.167550 4.191156 3.542744 1.090972 2.748348 36 H 2.172171 4.239804 2.696161 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222966 2.410524 2.732880 3.787453 3.751568 39 H 3.767041 3.870679 2.131130 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607729 6.468714 41 H 5.633869 5.711213 3.427796 5.397230 7.034108 42 H 5.103303 2.873507 3.943812 6.408260 5.626386 43 H 4.947948 5.465526 7.199440 5.796881 3.498536 44 H 6.490811 4.462057 5.036967 7.289592 6.982590 45 H 6.362581 6.833692 8.594220 6.948801 4.863917 46 H 4.571322 5.317878 6.258454 4.576902 3.717021 47 H 8.305935 8.710405 10.422279 8.681977 6.876317 48 H 7.049435 7.600263 8.617981 6.949405 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648153 6.826298 0.000000 19 C 1.385344 2.783685 8.007249 0.000000 20 C 2.759401 1.391805 8.161025 2.425656 0.000000 21 C 3.782368 4.309043 6.828272 4.544219 4.997713 22 C 6.662791 7.301171 1.373794 8.015702 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925622 7.810049 1.470282 9.276376 9.178203 25 C 4.912535 4.341974 7.251133 5.585459 5.076438 26 C 9.126999 9.158040 2.511219 10.493985 10.524770 27 C 8.142659 7.608412 2.482822 9.441234 8.976455 28 C 10.326768 10.156549 3.780605 11.685641 11.535624 29 C 9.464186 8.777856 3.762843 10.745970 10.135724 30 C 10.483975 9.991993 4.273869 11.806137 11.364947 31 C 11.830742 11.211221 5.702409 13.138372 12.574319 32 H 2.737853 3.859108 4.307596 3.969869 4.826643 33 H 4.140044 4.492533 3.632641 5.471896 5.749118 34 H 2.893291 4.121991 4.799237 4.169379 5.116496 35 H 4.550606 3.846178 4.098475 5.568717 4.994159 36 H 3.347447 3.009945 5.347787 4.129449 3.849080 37 H 4.527762 4.636981 4.296856 5.489772 5.580047 38 H 4.022890 2.899624 4.939123 5.077611 4.220350 39 H 3.352806 1.084095 6.620286 3.867722 2.148174 40 H 2.152978 3.867071 8.657555 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715679 4.803223 7.103205 4.406087 5.371582 43 H 7.581587 8.340987 2.220599 8.923554 9.593706 44 H 5.798802 4.892125 7.953619 6.368397 5.533186 45 H 9.239620 9.540157 2.745860 10.611022 10.882774 46 H 7.393668 6.663129 2.671015 8.644885 8.016451 47 H 11.250680 11.179922 4.655730 12.619314 12.558672 48 H 9.812815 8.870151 4.630147 11.038666 10.193132 21 22 23 24 25 21 C 0.000000 22 C 6.876659 0.000000 23 C 5.078185 8.854900 0.000000 24 C 7.824590 2.538564 9.812296 0.000000 25 C 2.091044 7.662745 5.632868 7.947962 0.000000 26 C 8.829379 3.025449 11.106021 1.403794 9.023735 27 C 8.036856 3.778160 9.784878 1.403225 7.812200 28 C 9.876191 4.409443 12.213776 2.425971 9.857502 29 C 9.171653 4.960037 11.020391 2.426864 8.756712 30 C 10.036674 5.219097 12.180703 2.803779 9.740260 31 C 11.265874 6.624003 13.452532 4.232337 10.820508 32 H 4.950257 4.211220 4.844610 5.688424 6.038152 33 H 3.198082 3.824764 6.131997 4.665081 3.871317 34 H 2.646750 4.615213 5.107986 6.066481 4.137748 35 H 6.410844 4.871564 5.727246 4.901597 6.527968 36 H 6.153631 5.781593 4.315873 6.398566 6.582420 37 H 7.009737 4.634220 5.932768 5.355338 7.593267 38 H 3.677088 5.671038 5.124261 5.635890 3.138827 39 H 4.687615 7.285940 3.372894 7.435119 4.276388 40 H 5.058649 8.515410 2.162745 9.990322 6.336680 41 H 5.779242 9.439999 2.145544 9.850806 5.539166 42 H 1.081145 6.945189 5.176064 8.214211 3.150664 43 H 7.614916 1.080595 9.826307 2.948789 8.471267 44 H 3.136799 8.480337 6.223309 8.509475 1.081494 45 H 8.945828 2.727641 11.342272 2.165853 9.366136 46 H 7.472773 4.044676 8.889741 2.147374 7.148003 47 H 10.705012 5.068021 13.198553 3.408811 10.745009 48 H 9.528016 5.902218 11.180876 3.410001 8.893699 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520930 8.394569 33 H 5.708461 5.023746 6.822081 6.258331 7.064853 34 H 7.066130 6.560727 8.293993 7.866592 8.653639 35 H 6.255859 4.668990 7.193447 5.858938 7.028330 36 H 7.707179 6.350294 8.764367 7.592840 8.719454 37 H 6.542118 5.514591 7.633470 6.769559 7.737450 38 H 6.934647 5.331822 7.797823 6.407210 7.572427 39 H 8.812579 7.055125 9.703363 8.132247 9.405395 40 H 11.149429 10.262818 12.389804 11.594996 12.599704 41 H 11.223672 9.517506 12.161545 10.599221 11.882323 42 H 9.151797 8.583953 10.278359 9.774438 10.567585 43 H 2.916967 4.325221 4.253997 5.325393 5.300531 44 H 9.582616 8.226084 10.304290 9.050220 10.063738 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384802 3.251648 0.000000 34 H 10.016960 2.606218 1.778850 0.000000 35 H 8.269232 3.059450 4.266822 4.749618 0.000000 36 H 9.998136 2.496746 4.716832 4.526855 1.776020 37 H 9.044985 2.473781 4.854940 4.877592 1.774120 38 H 8.742501 4.034329 2.601248 3.460970 3.493048 39 H 10.555988 4.319700 4.530221 4.581097 3.546427 40 H 13.958614 4.494195 6.149632 4.650788 6.437657 41 H 13.028848 5.806660 6.602041 6.115929 5.556291 42 H 11.842580 4.914952 3.580114 2.546625 6.846559 43 H 6.634819 5.143027 4.667068 5.398036 5.927127 44 H 11.047500 6.969086 4.766396 5.189974 7.122486 45 H 4.580813 6.844862 5.865880 7.050685 6.737473 46 H 4.596482 5.573978 4.588176 6.089767 3.781757 47 H 2.676233 8.956400 7.684967 9.113128 8.222544 48 H 2.676185 8.049025 6.780358 8.413799 6.059064 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990473 4.822311 0.000000 39 H 3.172065 4.712610 2.411790 0.000000 40 H 4.930478 6.132241 6.056360 4.951074 0.000000 41 H 4.521867 6.288924 4.768183 2.498500 4.300607 42 H 6.420135 7.187042 4.508409 5.357723 4.702284 43 H 6.815461 5.592499 6.667490 8.347234 9.355084 44 H 7.266484 8.339001 3.662842 4.660630 7.154878 45 H 8.032687 6.783833 7.431899 9.306706 11.177770 46 H 5.499947 4.866915 4.470376 6.054648 9.518169 47 H 9.758748 8.563457 8.810108 10.753464 13.285551 48 H 7.825641 7.159792 6.524737 8.119441 11.945098 41 42 43 44 45 41 H 0.000000 42 H 6.242877 0.000000 43 H 10.485526 7.610382 0.000000 44 H 5.806686 4.167878 9.291128 0.000000 45 H 11.654246 9.146140 2.249350 10.006700 0.000000 46 H 8.509531 8.080213 4.798976 7.538745 4.298494 47 H 13.206998 11.060152 4.700284 11.197280 2.451451 48 H 10.551823 10.217298 6.348167 9.072635 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741423 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2524579763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2255 2102. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3073 374. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000410 -0.000003147 -0.000002070 2 9 0.000000316 -0.000002306 -0.000000751 3 9 -0.000000150 0.000001436 -0.000000228 4 8 -0.000000218 0.000001506 0.000000615 5 7 0.000000003 -0.000000933 0.000002917 6 7 0.000000057 -0.000000205 -0.000001306 7 7 -0.000000142 0.000000387 0.000003705 8 7 -0.000000023 -0.000001145 0.000005280 9 7 -0.000000259 0.000002409 -0.000000014 10 6 0.000000011 0.000000055 0.000000070 11 6 0.000000137 -0.000000401 -0.000001696 12 6 0.000000121 -0.000001383 0.000001311 13 6 -0.000000013 0.000000427 0.000000018 14 6 -0.000000034 0.000001094 -0.000002839 15 6 0.000000179 -0.000001057 -0.000001670 16 6 0.000000124 -0.000000785 -0.000000433 17 6 -0.000000266 0.000002008 0.000000308 18 6 0.000000230 -0.000001214 -0.000001508 19 6 0.000000022 -0.000000467 -0.000000553 20 6 -0.000000280 0.000002353 0.000000271 21 6 0.000000009 -0.000001846 0.000003860 22 6 0.000000385 -0.000002808 -0.000001833 23 6 -0.000000127 0.000001099 -0.000000136 24 6 0.000000083 -0.000000443 -0.000001189 25 6 -0.000000211 0.000000196 0.000005132 26 6 0.000000253 -0.000001341 -0.000001266 27 6 -0.000000088 0.000001196 -0.000000731 28 6 0.000000134 -0.000000604 -0.000001100 29 6 -0.000000144 0.000001954 -0.000000373 30 6 -0.000000040 0.000001050 -0.000000553 31 6 -0.000000365 0.000001757 -0.000000182 32 1 0.000000220 -0.000001343 -0.000002129 33 1 0.000000125 -0.000001492 0.000001426 34 1 0.000000252 -0.000002506 0.000000897 35 1 -0.000000161 0.000002073 -0.000002436 36 1 -0.000000093 0.000001574 -0.000002921 37 1 0.000000065 0.000000718 -0.000004105 38 1 -0.000000244 0.000001555 0.000001787 39 1 -0.000000376 0.000002952 0.000000647 40 1 0.000000209 -0.000001440 -0.000000836 41 1 -0.000000438 0.000003580 0.000000535 42 1 0.000000232 -0.000003033 0.000003436 43 1 0.000000504 -0.000003817 -0.000002028 44 1 -0.000000359 0.000001192 0.000006074 45 1 0.000000367 -0.000002649 -0.000001591 46 1 -0.000000217 0.000001904 -0.000000650 47 1 0.000000185 -0.000001340 -0.000001065 48 1 -0.000000385 0.000003231 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000026 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -3.00D-11 DEPred=-3.01D-12 R= 9.96D+00 Trust test= 9.96D+00 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.40131126D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34206 0.65794 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 0.00000 -0.00000 0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 0.00000 2.73982 R9 2.53603 0.00000 -0.00000 0.00000 -0.00000 2.53603 R10 2.45486 0.00000 -0.00000 0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R15 2.19853 0.00000 -0.00000 0.00000 -0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 -0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 0.00000 1.92018 A19 1.89867 -0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 0.00000 -0.00000 0.00000 -0.00000 1.87149 A21 1.94720 0.00000 -0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 0.00000 -0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 0.00000 1.90526 A27 2.14809 -0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 0.00000 -0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 -0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 -0.00000 0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 0.00000 -0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 -0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09829 0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 0.00000 -0.00000 0.00000 -0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 0.00000 2.09843 A77 2.09337 0.00000 -0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 0.00000 -0.00000 2.09306 A81 2.09193 0.00000 -0.00000 0.00000 -0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 -0.00000 0.00000 3.14047 D5 -2.80481 0.00000 -0.00000 0.00000 -0.00000 -2.80481 D6 -0.72555 -0.00000 -0.00000 0.00000 -0.00000 -0.72556 D7 1.39688 0.00000 -0.00000 0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 -0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 -0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 -0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 -0.00000 -0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 0.00000 -0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 -0.00000 -0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99464 -0.00000 -0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 -0.00000 -0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00000 -0.00000 -0.00000 1.22424 D36 1.17167 -0.00000 -0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 0.00000 -0.00000 -0.00000 -0.00000 -2.94038 D38 -0.89264 -0.00000 -0.00000 -0.00000 -0.00000 -0.89264 D39 1.15747 -0.00000 0.00000 -0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 -0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 -0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 -0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 -0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 -0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98933 0.00000 -0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 0.00000 -0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 -0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 -0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 0.00000 -0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 0.00000 -0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 -0.00000 -0.00000 -0.00000 1.92718 D64 -1.24574 -0.00000 -0.00001 -0.00000 -0.00001 -1.24575 D65 -2.17266 -0.00000 -0.00000 -0.00000 -0.00000 -2.17266 D66 0.93760 -0.00000 -0.00000 -0.00000 -0.00001 0.93759 D67 -0.11051 -0.00000 -0.00000 -0.00000 -0.00000 -0.11052 D68 2.99974 -0.00000 -0.00000 -0.00000 -0.00001 2.99974 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12050 -0.00000 -0.00001 0.00000 -0.00001 -3.12051 D90 0.02141 -0.00000 -0.00001 0.00000 -0.00001 0.02140 D91 0.01998 -0.00000 -0.00001 0.00000 -0.00001 0.01997 D92 -3.12130 -0.00000 -0.00001 0.00000 -0.00001 -3.12131 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D102 0.00199 -0.00000 -0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 -0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.547062D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713785 2.562429 2 9 0 -3.569249 -1.143958 1.731351 3 9 0 -7.010172 -1.112394 -1.438999 4 8 0 -0.873666 0.291267 -1.258017 5 7 0 -2.131466 2.040656 0.731690 6 7 0 1.550471 -1.017447 0.229474 7 7 0 -1.824193 2.743504 -0.380966 8 7 0 -3.485736 3.761325 0.752636 9 7 0 8.661932 0.927556 -1.671010 10 6 0 -1.561456 -0.209439 -0.138601 11 6 0 -0.886586 -1.561873 0.255938 12 6 0 -1.438700 0.801552 1.026235 13 6 0 -3.038261 -0.457415 -0.476342 14 6 0 -0.805192 -2.513045 -0.941178 15 6 0 0.478582 -1.382896 0.865908 16 6 0 -3.968997 -0.908061 0.461431 17 6 0 -3.519365 -0.241670 -1.770111 18 6 0 2.652344 -0.968156 1.054880 19 6 0 -5.304112 -1.135608 0.170110 20 6 0 -4.850930 -0.455915 -2.113846 21 6 0 -3.122960 2.659233 1.391450 22 6 0 2.404350 -1.315413 2.360721 23 6 0 -5.722298 -0.899863 -1.131292 24 6 0 3.949165 -0.565486 0.491105 25 6 0 -2.666641 3.762963 -0.324946 26 6 0 5.113459 -0.519702 1.274023 27 6 0 4.034983 -0.215405 -0.865037 28 6 0 6.325594 -0.136994 0.724151 29 6 0 5.242166 0.168919 -1.426828 30 6 0 6.397472 0.210537 -0.633511 31 6 0 7.645516 0.605712 -1.205351 32 1 0 -1.526744 -2.011917 1.020661 33 1 0 -0.380795 1.026754 1.183418 34 1 0 -1.859963 0.400833 1.948005 35 1 0 -0.152249 -2.099664 -1.711243 36 1 0 -1.796759 -2.677396 -1.370567 37 1 0 -0.403618 -3.479057 -0.624234 38 1 0 -1.072803 1.246457 -1.314450 39 1 0 -2.815688 0.097135 -2.521985 40 1 0 -5.988983 -1.484015 0.933922 41 1 0 -5.210749 -0.284934 -3.122156 42 1 0 -3.536291 2.282157 2.316569 43 1 0 3.087458 -1.360518 3.196792 44 1 0 -2.681033 4.529534 -1.087699 45 1 0 5.079878 -0.785967 2.325170 46 1 0 3.137070 -0.249128 -1.471454 47 1 0 7.218675 -0.105770 1.339020 48 1 0 5.296491 0.437613 -2.476488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610604 4.273448 6.297596 0.000000 5 N 5.075407 3.634325 6.201241 2.932806 0.000000 6 N 2.562361 5.336963 8.722237 3.130782 4.812574 7 N 5.930087 4.755993 6.548416 2.772397 1.351449 8 N 7.155946 5.002666 6.401410 4.786119 2.189792 9 N 9.352613 12.863477 15.806014 9.565723 11.113478 10 C 3.861223 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392979 3.841130 12 C 3.672113 2.970090 6.386068 2.407791 1.449849 13 C 5.017566 2.372172 4.139056 2.420126 2.919243 14 C 3.916352 4.081277 6.380550 2.822984 5.029282 15 C 1.749924 4.146206 7.840102 3.023649 4.307096 16 C 5.229515 1.352089 3.591953 3.738444 3.484895 17 C 6.259356 3.616193 3.612967 2.746995 3.659820 18 C 2.537978 6.260730 9.980203 4.400953 5.660587 19 C 6.536792 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958777 3.844342 6.111221 4.205503 1.342007 22 C 1.711966 6.009108 10.154423 5.140240 5.872867 23 C 7.497864 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641949 11.141430 5.201264 6.619964 25 C 7.072225 5.396382 6.623933 4.017219 2.090271 26 C 4.702262 8.717125 12.437612 6.550921 7.703148 27 C 4.977247 8.088744 11.096371 4.950352 6.757546 28 C 6.077374 9.996817 13.545231 7.479421 8.732931 29 C 6.294724 9.451919 12.319159 6.119384 7.907783 30 C 6.767011 10.332606 13.496809 7.298354 8.829263 31 C 8.191564 11.724185 14.757901 8.525146 10.069784 32 H 2.767125 2.330292 6.076763 3.305078 4.107620 33 H 3.270266 3.895954 7.443229 2.597011 2.072897 34 H 3.416081 2.314083 6.347150 3.356093 2.059650 35 H 4.385226 4.943755 6.933968 2.538190 5.198795 36 H 4.784491 3.887808 5.443674 3.110905 5.176054 37 H 3.821732 4.585051 7.064807 3.852008 5.940642 38 H 5.207863 4.606869 6.389996 0.977358 2.436844 39 H 6.469664 4.494334 4.497723 2.325243 3.851212 40 H 6.938362 2.570340 2.609920 5.841463 5.229211 41 H 8.360996 5.195092 2.599159 4.755767 5.453667 42 H 5.866377 3.475893 6.139635 4.881688 2.131596 43 H 2.446067 6.819542 11.113696 6.185808 6.699394 44 H 8.005356 6.397225 7.120127 4.610693 3.131567 45 H 4.432917 8.676876 12.666681 7.031667 7.907746 46 H 4.909959 7.485546 10.183948 4.052603 6.152595 47 H 6.775319 10.844863 14.532404 8.508127 9.612550 48 H 7.118627 9.940253 12.447203 6.291020 8.248436 6 7 8 9 10 6 N 0.000000 7 N 5.089769 0.000000 8 N 6.962308 2.254271 0.000000 9 N 7.613656 10.720108 12.707091 0.000000 10 C 3.236115 2.974499 4.501569 10.399938 0.000000 11 C 2.497268 4.452081 5.944638 10.054083 1.562109 12 C 3.588694 2.428991 3.609082 10.455323 1.547260 13 C 4.676352 3.424754 4.416831 11.842293 1.535094 14 C 3.025953 5.383633 7.030081 10.099348 2.553951 15 C 1.299056 4.887192 6.495511 8.873633 2.558866 16 C 5.525423 4.317840 4.703351 12.940524 2.577666 17 C 5.504853 3.703322 4.731739 12.237684 2.548779 18 C 1.377625 5.989780 7.754700 6.865810 4.444790 19 C 6.855858 5.240327 5.256024 14.237161 3.867889 20 C 6.839912 4.732894 5.278786 13.590715 3.844864 21 C 6.058805 2.198944 1.324499 12.298823 3.606748 22 C 2.315191 6.470876 7.940549 7.774517 4.816368 23 C 7.399911 5.388167 5.502552 14.509888 4.332982 24 C 2.454883 6.711303 8.606244 5.395748 5.557899 25 C 6.398729 1.323689 1.353553 11.755338 4.127486 26 C 3.746161 7.843375 9.620041 4.833160 6.829807 27 C 2.830905 6.581748 8.659819 4.833696 5.643392 28 C 4.880748 8.714217 10.557457 3.511202 7.934428 29 C 4.216564 7.593138 9.686677 3.511404 6.934836 30 C 5.074062 8.606711 10.592795 2.591969 7.985352 31 C 6.468612 9.742954 11.734410 1.163411 9.304341 32 H 3.329294 4.966595 6.102443 10.940508 2.143366 33 H 2.969605 2.734580 4.159821 9.483065 2.160987 34 H 4.073809 3.303558 3.919815 11.139344 2.194416 35 H 2.799435 5.293516 7.178721 9.319629 2.834081 36 H 4.064420 5.510556 6.986971 11.066624 2.768379 37 H 3.256809 6.387290 7.988639 10.134011 3.502403 38 H 3.793485 1.917584 4.052117 9.746481 1.934177 39 H 5.279788 3.545460 4.959677 11.539044 2.710647 40 H 7.586653 6.078349 5.814869 15.074836 4.730523 41 H 7.581827 5.306065 5.861903 14.000973 4.714302 42 H 6.412370 3.228129 2.153226 12.904743 4.016949 43 H 3.359316 7.332644 8.684126 7.746325 5.836285 44 H 7.099969 2.103223 2.150471 11.915425 4.961059 45 H 4.111233 8.212584 9.824483 5.633536 7.107029 46 H 2.449646 5.895689 8.055549 5.652301 4.884079 47 H 5.847289 9.635880 11.396608 3.494429 8.904202 48 H 4.844801 7.772547 9.929845 3.495001 7.274327 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070550 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814832 4.491106 17 C 3.574819 3.638273 1.397084 3.634970 4.922862 18 C 3.676253 4.457503 5.915106 4.280828 2.221027 19 C 4.438874 4.407601 2.451923 4.834518 5.829652 20 C 4.749215 4.804648 2.442783 4.687742 6.175915 21 C 4.910039 2.533988 3.634462 6.129083 5.439311 22 C 3.914219 4.586003 6.197346 4.757943 2.438770 23 C 5.074128 5.089101 2.797995 5.178458 6.532462 24 C 4.942932 5.584285 7.054909 5.333698 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174396 6.688640 8.337757 6.626535 4.732203 27 C 5.224117 5.879822 7.088048 5.358380 4.123977 28 C 7.366481 7.826646 9.445932 7.698510 5.979959 29 C 6.587028 7.145048 8.358300 6.633199 5.509673 30 C 7.549176 8.031789 9.460650 7.706551 6.310351 31 C 8.923595 9.356351 10.761262 9.011709 7.720726 32 H 1.094141 2.814852 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577936 34 H 2.768170 1.089816 2.828858 4.236815 3.133914 35 H 2.167550 4.191157 3.542742 1.090972 2.748348 36 H 2.172171 4.239804 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787454 3.751567 39 H 3.767041 3.870679 2.131130 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607726 6.468714 41 H 5.633869 5.711213 3.427796 5.397229 7.034108 42 H 5.103303 2.873507 3.943811 6.408258 5.626387 43 H 4.947948 5.465526 7.199440 5.796882 3.498536 44 H 6.490811 4.462057 5.036966 7.289593 6.982591 45 H 6.362581 6.833689 8.594218 6.948804 4.863917 46 H 4.571323 5.317899 6.258462 4.576893 3.717022 47 H 8.305935 8.710408 10.422280 8.681977 6.876317 48 H 7.049436 7.600284 8.617990 6.949396 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648154 6.826298 0.000000 19 C 1.385344 2.783685 8.007250 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782367 4.309042 6.828277 4.544217 4.997712 22 C 6.662791 7.301171 1.373794 8.015702 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925624 7.810050 1.470282 9.276379 9.178205 25 C 4.912534 4.341973 7.251139 5.585457 5.076437 26 C 9.127001 9.158040 2.511219 10.493986 10.524770 27 C 8.142664 7.608417 2.482822 9.441239 8.976459 28 C 10.326770 10.156550 3.780605 11.685643 11.535624 29 C 9.464192 8.777861 3.762843 10.745975 10.135729 30 C 10.483980 9.991996 4.273869 11.806141 11.364950 31 C 11.830747 11.211225 5.702409 13.138376 12.574322 32 H 2.737853 3.859109 4.307596 3.969869 4.826644 33 H 4.140044 4.492533 3.632647 5.471896 5.749118 34 H 2.893291 4.121992 4.799241 4.169380 5.116496 35 H 4.550604 3.846176 4.098475 5.568714 4.994156 36 H 3.347444 3.009945 5.347786 4.129445 3.849079 37 H 4.527761 4.636980 4.296853 5.489770 5.580046 38 H 4.022890 2.899623 4.939126 5.077611 4.220349 39 H 3.352806 1.084095 6.620286 3.867722 2.148173 40 H 2.152978 3.867071 8.657557 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715678 4.803222 7.103211 4.406086 5.371581 43 H 7.581588 8.340986 2.220599 8.923555 9.593705 44 H 5.798801 4.892124 7.953625 6.368395 5.533184 45 H 9.239619 9.540155 2.745860 10.611021 10.882772 46 H 7.393675 6.663136 2.671016 8.644891 8.016457 47 H 11.250682 11.179922 4.655730 12.619315 12.558672 48 H 9.812822 8.870158 4.630147 11.038672 10.193138 21 22 23 24 25 21 C 0.000000 22 C 6.876660 0.000000 23 C 5.078184 8.854900 0.000000 24 C 7.824601 2.538564 9.812297 0.000000 25 C 2.091044 7.662745 5.632867 7.947974 0.000000 26 C 8.829384 3.025449 11.106021 1.403794 9.023740 27 C 8.036879 3.778160 9.784882 1.403225 7.812225 28 C 9.876201 4.409443 12.213777 2.425971 9.857513 29 C 9.171678 4.960038 11.020395 2.426864 8.756741 30 C 10.036693 5.219097 12.180706 2.803779 9.740281 31 C 11.265895 6.624003 13.452535 4.232337 10.820532 32 H 4.950256 4.211220 4.844610 5.688424 6.038151 33 H 3.198083 3.824764 6.131997 4.665091 3.871317 34 H 2.646750 4.615213 5.107986 6.066489 4.137748 35 H 6.410844 4.871565 5.727243 4.901596 6.527969 36 H 6.153629 5.781593 4.315871 6.398564 6.582419 37 H 7.009737 4.634220 5.932766 5.355333 7.593267 38 H 3.677088 5.671036 5.124261 5.635896 3.138828 39 H 4.687614 7.285939 3.372894 7.435120 4.276387 40 H 5.058648 8.515411 2.162745 9.990324 6.336678 41 H 5.779241 9.439998 2.145544 9.850807 5.539165 42 H 1.081145 6.945190 5.176063 8.214221 3.150664 43 H 7.614916 1.080595 9.826308 2.948789 8.471266 44 H 3.136799 8.480337 6.223307 8.509487 1.081494 45 H 8.945825 2.727641 11.342271 2.165853 9.366132 46 H 7.472802 4.044677 8.889746 2.147374 7.148036 47 H 10.705018 5.068021 13.198554 3.408812 10.745015 48 H 9.528048 5.902218 11.180882 3.410001 8.893737 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520930 8.394568 33 H 5.708465 5.023766 6.822089 6.258351 7.064867 34 H 7.066134 6.560742 8.293999 7.866607 8.653650 35 H 6.255860 4.668984 7.193447 5.858932 7.028327 36 H 7.707179 6.350289 8.764366 7.592835 8.719451 37 H 6.542117 5.514579 7.633467 6.769546 7.737441 38 H 6.934649 5.331837 7.797827 6.407226 7.572437 39 H 8.812579 7.055130 9.703363 8.132253 9.405398 40 H 11.149431 10.262822 12.389806 11.595001 12.599707 41 H 11.223671 9.517509 12.161546 10.599224 11.882325 42 H 9.151803 8.583974 10.278369 9.774462 10.567603 43 H 2.916967 4.325222 4.253997 5.325393 5.300531 44 H 9.582621 8.226110 10.304300 9.050251 10.063760 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384817 3.251647 0.000000 34 H 10.016973 2.606217 1.778850 0.000000 35 H 8.269228 3.059450 4.266824 4.749618 0.000000 36 H 9.998132 2.496746 4.716833 4.526854 1.776020 37 H 9.044975 2.473781 4.854941 4.877592 1.774120 38 H 8.742513 4.034329 2.601248 3.460971 3.493049 39 H 10.555992 4.319701 4.530221 4.581097 3.546426 40 H 13.958618 4.494195 6.149632 4.650788 6.437654 41 H 13.028851 5.806660 6.602041 6.115929 5.556288 42 H 11.842601 4.914950 3.580115 2.546624 6.846558 43 H 6.634818 5.143027 4.667068 5.398036 5.927129 44 H 11.047526 6.969085 4.766396 5.189974 7.122487 45 H 4.580813 6.844863 5.865876 7.050683 6.737476 46 H 4.596481 5.573978 4.588202 6.089786 3.781747 47 H 2.676233 8.956400 7.684971 9.113132 8.222545 48 H 2.676185 8.049024 6.780382 8.413818 6.059055 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990475 4.822312 0.000000 39 H 3.172067 4.712610 2.411790 0.000000 40 H 4.930474 6.132239 6.056360 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300607 42 H 6.420133 7.187040 4.508409 5.357722 4.702282 43 H 6.815461 5.592500 6.667488 8.347233 9.355085 44 H 7.266485 8.339001 3.662842 4.660629 7.154877 45 H 8.032690 6.783836 7.431895 9.306704 11.177769 46 H 5.499940 4.866898 4.470398 6.054655 9.518174 47 H 9.758748 8.563456 8.810109 10.753463 13.285553 48 H 7.825634 7.159776 6.524758 8.119449 11.945103 41 42 43 44 45 41 H 0.000000 42 H 6.242876 0.000000 43 H 10.485525 7.610382 0.000000 44 H 5.806685 4.167878 9.291128 0.000000 45 H 11.654244 9.146137 2.249349 10.006695 0.000000 46 H 8.509536 8.080240 4.798976 7.538780 4.298494 47 H 13.206998 11.060158 4.700284 11.197286 2.451451 48 H 10.551828 10.217328 6.348167 9.072675 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741425 0.0622863 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2521784627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2342 2256. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2881 1264. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.82D-09 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000451 -0.000003138 -0.000002114 2 9 0.000000299 -0.000002309 -0.000000775 3 9 -0.000000170 0.000001431 -0.000000232 4 8 -0.000000206 0.000001484 0.000000602 5 7 0.000000020 -0.000001000 0.000002911 6 7 0.000000068 -0.000000236 -0.000001369 7 7 -0.000000186 0.000000342 0.000003772 8 7 -0.000000077 -0.000001083 0.000005254 9 7 -0.000000289 0.000002412 -0.000000003 10 6 -0.000000013 0.000000076 0.000000097 11 6 0.000000103 -0.000000370 -0.000001684 12 6 0.000000107 -0.000001343 0.000001310 13 6 -0.000000051 0.000000426 -0.000000023 14 6 -0.000000026 0.000001093 -0.000002862 15 6 0.000000182 -0.000001075 -0.000001636 16 6 0.000000119 -0.000000768 -0.000000411 17 6 -0.000000241 0.000001992 0.000000341 18 6 0.000000203 -0.000001207 -0.000001441 19 6 0.000000069 -0.000000471 -0.000000504 20 6 -0.000000289 0.000002357 0.000000261 21 6 0.000000101 -0.000001901 0.000003843 22 6 0.000000398 -0.000002822 -0.000001849 23 6 -0.000000119 0.000001116 -0.000000166 24 6 0.000000102 -0.000000454 -0.000001138 25 6 -0.000000199 0.000000242 0.000005121 26 6 0.000000209 -0.000001364 -0.000001261 27 6 -0.000000119 0.000001217 -0.000000755 28 6 0.000000096 -0.000000635 -0.000000963 29 6 -0.000000212 0.000001960 -0.000000442 30 6 -0.000000090 0.000001045 -0.000000567 31 6 -0.000000198 0.000001795 -0.000000255 32 1 0.000000237 -0.000001349 -0.000002132 33 1 0.000000122 -0.000001497 0.000001433 34 1 0.000000267 -0.000002501 0.000000876 35 1 -0.000000160 0.000002070 -0.000002438 36 1 -0.000000080 0.000001580 -0.000002911 37 1 0.000000062 0.000000724 -0.000004100 38 1 -0.000000244 0.000001541 0.000001800 39 1 -0.000000374 0.000002947 0.000000646 40 1 0.000000199 -0.000001438 -0.000000834 41 1 -0.000000443 0.000003580 0.000000525 42 1 0.000000231 -0.000003024 0.000003437 43 1 0.000000522 -0.000003816 -0.000002009 44 1 -0.000000363 0.000001202 0.000006065 45 1 0.000000374 -0.000002656 -0.000001596 46 1 -0.000000208 0.000001921 -0.000000646 47 1 0.000000201 -0.000001351 -0.000001062 48 1 -0.000000384 0.000003254 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006065 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000025 RMS 0.000000005 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= 5.46D-11 DEPred=-4.55D-12 R=-1.20D+01 Trust test=-1.20D+01 RLast= 2.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-2.81057244D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621605D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 -0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86956 0.00000 0.00000 0.00000 0.00000 1.86956 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 -0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 -0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 -0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 -0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 -0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 -0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 -0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00000 0.00000 -0.92454 D31 1.24660 0.00000 0.00000 0.00000 0.00000 1.24660 D32 -2.98885 0.00000 0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 0.00000 0.00000 -2.99464 D34 -0.82350 0.00000 0.00000 0.00000 0.00000 -0.82350 D35 1.22424 0.00000 0.00000 0.00000 0.00000 1.22424 D36 1.17167 -0.00000 0.00000 0.00000 0.00000 1.17167 D37 -2.94038 0.00000 0.00000 0.00000 0.00000 -2.94038 D38 -0.89264 -0.00000 0.00000 0.00000 0.00000 -0.89264 D39 1.15748 -0.00000 0.00000 -0.00000 -0.00000 1.15748 D40 -0.92716 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98933 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12786 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06325 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92718 0.00000 0.00000 0.00000 0.00000 1.92719 D64 -1.24575 0.00000 0.00000 0.00000 0.00000 -1.24574 D65 -2.17266 0.00000 0.00000 0.00000 0.00000 -2.17266 D66 0.93759 0.00000 0.00000 0.00000 0.00000 0.93759 D67 -0.11052 0.00000 0.00000 0.00000 0.00000 -0.11052 D68 2.99974 0.00000 0.00000 0.00000 0.00000 2.99974 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 0.00000 0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12051 -0.00000 0.00000 -0.00000 -0.00000 -3.12051 D90 0.02140 -0.00000 0.00000 -0.00000 -0.00000 0.02140 D91 0.01997 -0.00000 0.00000 -0.00000 -0.00000 0.01997 D92 -3.12131 0.00000 0.00000 -0.00000 -0.00000 -3.12131 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 -0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.236558D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713791 2.562428 2 9 0 -3.569248 -1.143957 1.731352 3 9 0 -7.010174 -1.112391 -1.438995 4 8 0 -0.873666 0.291264 -1.258019 5 7 0 -2.131462 2.040656 0.731688 6 7 0 1.550470 -1.017448 0.229473 7 7 0 -1.824190 2.743502 -0.380969 8 7 0 -3.485730 3.761327 0.752635 9 7 0 8.661930 0.927565 -1.671007 10 6 0 -1.561456 -0.209441 -0.138602 11 6 0 -0.886587 -1.561875 0.255937 12 6 0 -1.438698 0.801550 1.026233 13 6 0 -3.038261 -0.457416 -0.476342 14 6 0 -0.805194 -2.513047 -0.941179 15 6 0 0.478582 -1.382899 0.865907 16 6 0 -3.968997 -0.908060 0.461432 17 6 0 -3.519366 -0.241671 -1.770111 18 6 0 2.652344 -0.968159 1.054880 19 6 0 -5.304112 -1.135606 0.170112 20 6 0 -4.850931 -0.455914 -2.113844 21 6 0 -3.122955 2.659234 1.391449 22 6 0 2.404349 -1.315418 2.360720 23 6 0 -5.722300 -0.899861 -1.131290 24 6 0 3.949164 -0.565486 0.491105 25 6 0 -2.666636 3.762963 -0.324949 26 6 0 5.113458 -0.519700 1.274024 27 6 0 4.034982 -0.215405 -0.865036 28 6 0 6.325592 -0.136990 0.724153 29 6 0 5.242165 0.168922 -1.426827 30 6 0 6.397470 0.210541 -0.633509 31 6 0 7.645513 0.605719 -1.205348 32 1 0 -1.526745 -2.011919 1.020660 33 1 0 -0.380793 1.026751 1.183415 34 1 0 -1.859960 0.400833 1.948004 35 1 0 -0.152250 -2.099667 -1.711244 36 1 0 -1.796760 -2.677398 -1.370568 37 1 0 -0.403620 -3.479060 -0.624235 38 1 0 -1.072802 1.246455 -1.314453 39 1 0 -2.815690 0.097133 -2.521985 40 1 0 -5.988984 -1.484011 0.933926 41 1 0 -5.210752 -0.284934 -3.122154 42 1 0 -3.536285 2.282159 2.316569 43 1 0 3.087457 -1.360525 3.196791 44 1 0 -2.681028 4.529533 -1.087702 45 1 0 5.079876 -0.785965 2.325171 46 1 0 3.137070 -0.249130 -1.471454 47 1 0 7.218673 -0.105764 1.339022 48 1 0 5.296490 0.437616 -2.476487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610606 4.273448 6.297596 0.000000 5 N 5.075409 3.634325 6.201241 2.932806 0.000000 6 N 2.562361 5.336962 8.722237 3.130782 4.812571 7 N 5.930089 4.755993 6.548416 2.772397 1.351449 8 N 7.155948 5.002666 6.401412 4.786120 2.189792 9 N 9.352613 12.863474 15.806014 9.565722 11.113470 10 C 3.861224 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392979 3.841130 12 C 3.672115 2.970090 6.386068 2.407791 1.449849 13 C 5.017566 2.372172 4.139056 2.420126 2.919243 14 C 3.916351 4.081278 6.380551 2.822984 5.029282 15 C 1.749924 4.146205 7.840102 3.023650 4.307095 16 C 5.229515 1.352089 3.591953 3.738444 3.484896 17 C 6.259356 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260729 9.980203 4.400953 5.660584 19 C 6.536791 2.333944 2.345295 4.868713 4.524347 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958779 3.844343 6.111222 4.205504 1.342007 22 C 1.711966 6.009107 10.154422 5.140242 5.872867 23 C 7.497864 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641947 11.141430 5.201264 6.619959 25 C 7.072228 5.396382 6.623933 4.017220 2.090271 26 C 4.702262 8.717123 12.437612 6.550920 7.703143 27 C 4.977247 8.088743 11.096372 4.950351 6.757542 28 C 6.077374 9.996814 13.545230 7.479420 8.732924 29 C 6.294724 9.451917 12.319160 6.119383 7.907777 30 C 6.767011 10.332604 13.496809 7.298353 8.829256 31 C 8.191564 11.724182 14.757901 8.525144 10.069777 32 H 2.767124 2.330292 6.076763 3.305078 4.107621 33 H 3.270269 3.895954 7.443229 2.597011 2.072897 34 H 3.416082 2.314083 6.347149 3.356093 2.059650 35 H 4.385225 4.943757 6.933970 2.538189 5.198795 36 H 4.784490 3.887810 5.443676 3.110903 5.176054 37 H 3.821730 4.585052 7.064808 3.852008 5.940642 38 H 5.207865 4.606869 6.389996 0.977358 2.436844 39 H 6.469664 4.494333 4.497723 2.325242 3.851212 40 H 6.938362 2.570340 2.609920 5.841463 5.229211 41 H 8.360996 5.195092 2.599159 4.755766 5.453668 42 H 5.866378 3.475894 6.139636 4.881688 2.131596 43 H 2.446067 6.819541 11.113696 6.185809 6.699394 44 H 8.005358 6.397225 7.120128 4.610693 3.131567 45 H 4.432917 8.676873 12.666680 7.031667 7.907741 46 H 4.909959 7.485545 10.183949 4.052602 6.152591 47 H 6.775319 10.844861 14.532403 8.508126 9.612543 48 H 7.118627 9.940251 12.447204 6.291018 8.248430 6 7 8 9 10 6 N 0.000000 7 N 5.089766 0.000000 8 N 6.962305 2.254271 0.000000 9 N 7.613656 10.720100 12.707080 0.000000 10 C 3.236114 2.974499 4.501570 10.399936 0.000000 11 C 2.497268 4.452080 5.944638 10.054083 1.562109 12 C 3.588691 2.428991 3.609082 10.455317 1.547260 13 C 4.676352 3.424754 4.416832 11.842291 1.535094 14 C 3.025954 5.383633 7.030082 10.099351 2.553951 15 C 1.299056 4.887192 6.495510 8.873633 2.558866 16 C 5.525422 4.317840 4.703352 12.940523 2.577666 17 C 5.504853 3.703322 4.731741 12.237683 2.548779 18 C 1.377625 5.989778 7.754697 6.865810 4.444790 19 C 6.855858 5.240327 5.256025 14.237160 3.867889 20 C 6.839912 4.732894 5.278788 13.590715 3.844864 21 C 6.058802 2.198944 1.324499 12.298814 3.606748 22 C 2.315191 6.470876 7.940548 7.774517 4.816368 23 C 7.399911 5.388166 5.502553 14.509888 4.332982 24 C 2.454883 6.711299 8.606239 5.395748 5.557897 25 C 6.398726 1.323689 1.353553 11.755329 4.127486 26 C 3.746161 7.843370 9.620034 4.833160 6.829805 27 C 2.830905 6.581744 8.659813 4.833696 5.643390 28 C 4.880748 8.714211 10.557448 3.511202 7.934426 29 C 4.216564 7.593132 9.686669 3.511404 6.934835 30 C 5.074062 8.606704 10.592786 2.591969 7.985350 31 C 6.468612 9.742946 11.734400 1.163411 9.304339 32 H 3.329294 4.966595 6.102444 10.940509 2.143366 33 H 2.969601 2.734580 4.159821 9.483058 2.160987 34 H 4.073807 3.303558 3.919815 11.139338 2.194416 35 H 2.799436 5.293515 7.178721 9.319631 2.834082 36 H 4.064421 5.510555 6.986972 11.066626 2.768378 37 H 3.256811 6.387290 7.988640 10.134015 3.502403 38 H 3.793484 1.917584 4.052117 9.746478 1.934177 39 H 5.279788 3.545461 4.959678 11.539044 2.710647 40 H 7.586653 6.078349 5.814870 15.074835 4.730523 41 H 7.581827 5.306065 5.861904 14.000974 4.714302 42 H 6.412367 3.228129 2.153226 12.904733 4.016950 43 H 3.359316 7.332645 8.684126 7.746325 5.836286 44 H 7.099966 2.103223 2.150471 11.915414 4.961059 45 H 4.111233 8.212579 9.824476 5.633536 7.107028 46 H 2.449646 5.895685 8.055545 5.652301 4.884077 47 H 5.847289 9.635873 11.396599 3.494430 8.904200 48 H 4.844801 7.772541 9.929837 3.495001 7.274325 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070551 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814833 4.491106 17 C 3.574819 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457501 5.915106 4.280829 2.221027 19 C 4.438874 4.407601 2.451923 4.834520 5.829651 20 C 4.749215 4.804648 2.442783 4.687743 6.175915 21 C 4.910040 2.533988 3.634463 6.129083 5.439310 22 C 3.914219 4.586003 6.197346 4.757943 2.438770 23 C 5.074128 5.089101 2.797995 5.178460 6.532461 24 C 4.942932 5.584281 7.054909 5.333699 3.585189 25 C 5.644457 3.479006 4.239413 6.575181 6.147392 26 C 6.174396 6.688635 8.337756 6.626537 4.732203 27 C 5.224117 5.879818 7.088047 5.358382 4.123977 28 C 7.366482 7.826641 9.445931 7.698512 5.979959 29 C 6.587028 7.145043 8.358299 6.633201 5.509673 30 C 7.549176 8.031784 9.460649 7.706553 6.310351 31 C 8.923595 9.356345 10.761261 9.011711 7.720726 32 H 1.094141 2.814852 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150203 2.577935 34 H 2.768170 1.089816 2.828858 4.236816 3.133913 35 H 2.167550 4.191156 3.542743 1.090972 2.748348 36 H 2.172171 4.239804 2.696161 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787453 3.751568 39 H 3.767041 3.870679 2.131130 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607728 6.468714 41 H 5.633869 5.711213 3.427796 5.397229 7.034108 42 H 5.103303 2.873507 3.943812 6.408259 5.626387 43 H 4.947948 5.465526 7.199440 5.796881 3.498536 44 H 6.490811 4.462057 5.036967 7.289593 6.982590 45 H 6.362581 6.833685 8.594217 6.948805 4.863917 46 H 4.571323 5.317896 6.258462 4.576894 3.717021 47 H 8.305935 8.710403 10.422279 8.681979 6.876317 48 H 7.049436 7.600280 8.617989 6.949398 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648153 6.826299 0.000000 19 C 1.385344 2.783685 8.007249 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782368 4.309043 6.828274 4.544218 4.997713 22 C 6.662791 7.301171 1.373794 8.015702 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925623 7.810050 1.470282 9.276378 9.178205 25 C 4.912534 4.341974 7.251136 5.585458 5.076438 26 C 9.126999 9.158040 2.511219 10.493985 10.524769 27 C 8.142663 7.608417 2.482822 9.441238 8.976459 28 C 10.326768 10.156550 3.780605 11.685642 11.535624 29 C 9.464191 8.777861 3.762844 10.745974 10.135729 30 C 10.483978 9.991996 4.273870 11.806140 11.364950 31 C 11.830745 11.211224 5.702409 13.138375 12.574322 32 H 2.737853 3.859108 4.307596 3.969869 4.826643 33 H 4.140044 4.492533 3.632644 5.471896 5.749118 34 H 2.893291 4.121992 4.799239 4.169380 5.116496 35 H 4.550605 3.846177 4.098475 5.568716 4.994158 36 H 3.347446 3.009945 5.347786 4.129447 3.849079 37 H 4.527762 4.636980 4.296855 5.489771 5.580047 38 H 4.022890 2.899623 4.939125 5.077611 4.220349 39 H 3.352806 1.084095 6.620287 3.867722 2.148173 40 H 2.152978 3.867071 8.657556 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715679 4.803224 7.103207 4.406088 5.371583 43 H 7.581587 8.340987 2.220599 8.923554 9.593705 44 H 5.798801 4.892125 7.953623 6.368396 5.533185 45 H 9.239617 9.540154 2.745860 10.611020 10.882772 46 H 7.393675 6.663136 2.671016 8.644891 8.016457 47 H 11.250680 11.179921 4.655730 12.619313 12.558672 48 H 9.812821 8.870158 4.630147 11.038672 10.193138 21 22 23 24 25 21 C 0.000000 22 C 6.876659 0.000000 23 C 5.078185 8.854899 0.000000 24 C 7.824596 2.538564 9.812297 0.000000 25 C 2.091044 7.662745 5.632867 7.947969 0.000000 26 C 8.829377 3.025449 11.106021 1.403794 9.023734 27 C 8.036873 3.778160 9.784882 1.403225 7.812220 28 C 9.876193 4.409444 12.213777 2.425971 9.857505 29 C 9.171671 4.960038 11.020395 2.426864 8.756734 30 C 10.036685 5.219097 12.180706 2.803780 9.740273 31 C 11.265886 6.624003 13.452535 4.232337 10.820523 32 H 4.950257 4.211220 4.844610 5.688424 6.038152 33 H 3.198082 3.824764 6.131997 4.665087 3.871317 34 H 2.646750 4.615212 5.107986 6.066485 4.137748 35 H 6.410845 4.871565 5.727245 4.901597 6.527969 36 H 6.153631 5.781593 4.315872 6.398565 6.582419 37 H 7.009737 4.634220 5.932767 5.355336 7.593267 38 H 3.677088 5.671038 5.124261 5.635895 3.138828 39 H 4.687616 7.285940 3.372894 7.435121 4.276388 40 H 5.058649 8.515410 2.162745 9.990323 6.336679 41 H 5.779242 9.439999 2.145544 9.850807 5.539166 42 H 1.081145 6.945189 5.176065 8.214216 3.150664 43 H 7.614915 1.080595 9.826307 2.948789 8.471267 44 H 3.136799 8.480337 6.223308 8.509482 1.081494 45 H 8.945818 2.727641 11.342270 2.165853 9.366126 46 H 7.472797 4.044677 8.889746 2.147374 7.148032 47 H 10.705009 5.068021 13.198553 3.408812 10.745007 48 H 9.528041 5.902218 11.180882 3.410001 8.893729 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520930 8.394569 33 H 5.708459 5.023761 6.822083 6.258345 7.064861 34 H 7.066129 6.560738 8.293994 7.866603 8.653645 35 H 6.255861 4.668985 7.193449 5.858933 7.028329 36 H 7.707181 6.350290 8.764367 7.592836 8.719452 37 H 6.542121 5.514582 7.633471 6.769550 7.737445 38 H 6.934647 5.331835 7.797825 6.407223 7.572434 39 H 8.812579 7.055130 9.703363 8.132253 9.405398 40 H 11.149429 10.262822 12.389804 11.595000 12.599706 41 H 11.223671 9.517510 12.161546 10.599225 11.882325 42 H 9.151796 8.583969 10.278360 9.774454 10.567594 43 H 2.916967 4.325222 4.253997 5.325393 5.300531 44 H 9.582615 8.226105 10.304293 9.050244 10.063752 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384811 3.251648 0.000000 34 H 10.016967 2.606218 1.778850 0.000000 35 H 8.269230 3.059450 4.266823 4.749618 0.000000 36 H 9.998134 2.496746 4.716833 4.526855 1.776020 37 H 9.044979 2.473781 4.854941 4.877592 1.774120 38 H 8.742509 4.034330 2.601248 3.460971 3.493048 39 H 10.555992 4.319701 4.530221 4.581097 3.546426 40 H 13.958617 4.494195 6.149632 4.650788 6.437656 41 H 13.028851 5.806659 6.602041 6.115929 5.556290 42 H 11.842591 4.914951 3.580114 2.546624 6.846559 43 H 6.634819 5.143027 4.667068 5.398036 5.927128 44 H 11.047516 6.969085 4.766396 5.189974 7.122486 45 H 4.580813 6.844863 5.865872 7.050679 6.737478 46 H 4.596481 5.573978 4.588198 6.089782 3.781748 47 H 2.676233 8.956400 7.684964 9.113126 8.222547 48 H 2.676185 8.049024 6.780376 8.413813 6.059057 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990474 4.822312 0.000000 39 H 3.172065 4.712610 2.411790 0.000000 40 H 4.930477 6.132241 6.056360 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300607 42 H 6.420135 7.187041 4.508409 5.357724 4.702284 43 H 6.815461 5.592500 6.667490 8.347234 9.355084 44 H 7.266484 8.339001 3.662842 4.660630 7.154877 45 H 8.032691 6.783840 7.431893 9.306704 11.177768 46 H 5.499940 4.866900 4.470396 6.054656 9.518174 47 H 9.758750 8.563460 8.810106 10.753463 13.285551 48 H 7.825635 7.159779 6.524755 8.119449 11.945103 41 42 43 44 45 41 H 0.000000 42 H 6.242878 0.000000 43 H 10.485525 7.610381 0.000000 44 H 5.806685 4.167878 9.291129 0.000000 45 H 11.654244 9.146130 2.249349 10.006690 0.000000 46 H 8.509537 8.080235 4.798976 7.538776 4.298494 47 H 13.206998 11.060149 4.700284 11.197278 2.451451 48 H 10.551829 10.217321 6.348167 9.072668 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741425 0.0622864 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2522586640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 995. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3125 1667. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3528 232. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 2 cycles NFock= 2 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 0.000000477 -0.000003124 -0.000002124 2 9 0.000000293 -0.000002307 -0.000000797 3 9 -0.000000185 0.000001427 -0.000000239 4 8 -0.000000209 0.000001514 0.000000615 5 7 0.000000047 -0.000000961 0.000002834 6 7 0.000000040 -0.000000238 -0.000001404 7 7 -0.000000229 0.000000302 0.000003898 8 7 -0.000000127 -0.000001016 0.000005237 9 7 -0.000000286 0.000002406 -0.000000004 10 6 -0.000000041 0.000000094 0.000000090 11 6 0.000000124 -0.000000383 -0.000001678 12 6 0.000000083 -0.000001292 0.000001315 13 6 -0.000000075 0.000000409 -0.000000009 14 6 -0.000000031 0.000001093 -0.000002852 15 6 0.000000149 -0.000001081 -0.000001623 16 6 0.000000163 -0.000000757 -0.000000432 17 6 -0.000000223 0.000001995 0.000000373 18 6 0.000000238 -0.000001216 -0.000001382 19 6 0.000000074 -0.000000477 -0.000000492 20 6 -0.000000272 0.000002365 0.000000244 21 6 0.000000175 -0.000002003 0.000003836 22 6 0.000000376 -0.000002820 -0.000001843 23 6 -0.000000125 0.000001108 -0.000000155 24 6 0.000000097 -0.000000453 -0.000001152 25 6 -0.000000159 0.000000235 0.000005069 26 6 0.000000242 -0.000001355 -0.000001258 27 6 -0.000000112 0.000001224 -0.000000761 28 6 0.000000107 -0.000000629 -0.000001009 29 6 -0.000000179 0.000001965 -0.000000429 30 6 -0.000000092 0.000001034 -0.000000550 31 6 -0.000000236 0.000001790 -0.000000240 32 1 0.000000239 -0.000001345 -0.000002138 33 1 0.000000116 -0.000001506 0.000001433 34 1 0.000000273 -0.000002502 0.000000873 35 1 -0.000000157 0.000002071 -0.000002444 36 1 -0.000000080 0.000001578 -0.000002913 37 1 0.000000064 0.000000721 -0.000004101 38 1 -0.000000236 0.000001520 0.000001796 39 1 -0.000000383 0.000002950 0.000000645 40 1 0.000000196 -0.000001442 -0.000000835 41 1 -0.000000447 0.000003580 0.000000524 42 1 0.000000214 -0.000003026 0.000003453 43 1 0.000000517 -0.000003812 -0.000002021 44 1 -0.000000370 0.000001208 0.000006071 45 1 0.000000364 -0.000002658 -0.000001592 46 1 -0.000000217 0.000001920 -0.000000652 47 1 0.000000191 -0.000001352 -0.000001068 48 1 -0.000000386 0.000003247 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000017 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 Trust test= 0.00D+00 RLast= 8.41D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-3.21754157D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621605D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53602 R10 2.45486 0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86956 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 -0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72556 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 -0.00000 -0.00000 -3.11946 D13 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92454 -0.00000 0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00000 -0.00000 1.24659 D32 -2.98885 -0.00000 0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99464 -0.00000 0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00000 -0.00000 -0.82351 D35 1.22424 -0.00000 0.00000 -0.00000 -0.00000 1.22423 D36 1.17167 -0.00000 0.00000 -0.00000 -0.00000 1.17166 D37 -2.94038 -0.00000 0.00000 -0.00000 -0.00000 -2.94039 D38 -0.89264 -0.00000 0.00000 -0.00000 -0.00000 -0.89265 D39 1.15748 -0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98933 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06325 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 -0.00001 -0.00001 1.92718 D64 -1.24574 -0.00000 0.00000 -0.00001 -0.00001 -1.24576 D65 -2.17266 -0.00000 0.00000 -0.00001 -0.00001 -2.17267 D66 0.93759 -0.00000 0.00000 -0.00001 -0.00001 0.93758 D67 -0.11052 -0.00000 0.00000 -0.00001 -0.00001 -0.11053 D68 2.99974 -0.00000 0.00000 -0.00001 -0.00001 2.99973 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12051 0.00000 0.00000 -0.00001 -0.00001 -3.12052 D90 0.02140 -0.00000 0.00000 -0.00001 -0.00001 0.02139 D91 0.01997 -0.00000 0.00000 -0.00001 -0.00001 0.01995 D92 -3.12131 -0.00000 0.00000 -0.00001 -0.00001 -3.12132 D93 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.243910D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751644 -1.713768 2.562431 2 9 0 -3.569251 -1.143968 1.731346 3 9 0 -7.010167 -1.112402 -1.439012 4 8 0 -0.873666 0.291279 -1.258009 5 7 0 -2.131477 2.040657 0.731701 6 7 0 1.550474 -1.017442 0.229473 7 7 0 -1.824203 2.743510 -0.380951 8 7 0 -3.485754 3.761320 0.752650 9 7 0 8.661943 0.927525 -1.671021 10 6 0 -1.561457 -0.209434 -0.138597 11 6 0 -0.886584 -1.561866 0.255938 12 6 0 -1.438708 0.801553 1.026243 13 6 0 -3.038260 -0.457413 -0.476343 14 6 0 -0.805188 -2.513035 -0.941180 15 6 0 0.478584 -1.382887 0.865908 16 6 0 -3.968997 -0.908067 0.461425 17 6 0 -3.519362 -0.241663 -1.770112 18 6 0 2.652347 -0.968149 1.054879 19 6 0 -5.304110 -1.135617 0.170100 20 6 0 -4.850926 -0.455911 -2.113851 21 6 0 -3.122976 2.659226 1.391460 22 6 0 2.404351 -1.315398 2.360722 23 6 0 -5.722295 -0.899867 -1.131302 24 6 0 3.949168 -0.565485 0.491102 25 6 0 -2.666655 3.762966 -0.324930 26 6 0 5.113459 -0.519683 1.274025 27 6 0 4.034992 -0.215430 -0.865045 28 6 0 6.325596 -0.136983 0.724151 29 6 0 5.242177 0.168887 -1.426839 30 6 0 6.397479 0.210521 -0.633518 31 6 0 7.645525 0.605688 -1.205359 32 1 0 -1.526740 -2.011915 1.020660 33 1 0 -0.380804 1.026758 1.183429 34 1 0 -1.859971 0.400830 1.948011 35 1 0 -0.152247 -2.099650 -1.711246 36 1 0 -1.796754 -2.677389 -1.370569 37 1 0 -0.403610 -3.479047 -0.624240 38 1 0 -1.072805 1.246470 -1.314440 39 1 0 -2.815685 0.097148 -2.521982 40 1 0 -5.988983 -1.484030 0.933910 41 1 0 -5.210743 -0.284927 -3.122161 42 1 0 -3.536309 2.282144 2.316576 43 1 0 3.087458 -1.360501 3.196793 44 1 0 -2.681047 4.529540 -1.087679 45 1 0 5.079873 -0.785927 2.325177 46 1 0 3.137082 -0.249166 -1.471466 47 1 0 7.218674 -0.105745 1.339023 48 1 0 5.296506 0.437561 -2.476504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753222 4.678896 0.000000 4 O 4.610598 4.273448 6.297597 0.000000 5 N 5.075398 3.634325 6.201241 2.932806 0.000000 6 N 2.562361 5.336967 8.722237 3.130784 4.812584 7 N 5.930077 4.755994 6.548417 2.772397 1.351449 8 N 7.155937 5.002666 6.401408 4.786119 2.189792 9 N 9.352613 12.863487 15.806016 9.565732 11.113507 10 C 3.861219 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090011 6.369705 2.392979 3.841130 12 C 3.672105 2.970091 6.386068 2.407791 1.449849 13 C 5.017564 2.372172 4.139056 2.420126 2.919243 14 C 3.916356 4.081273 6.380546 2.822986 5.029283 15 C 1.749924 4.146207 7.840103 3.023647 4.307097 16 C 5.229515 1.352089 3.591953 3.738443 3.484896 17 C 6.259354 3.616193 3.612967 2.746996 3.659819 18 C 2.537978 6.260735 9.980204 4.400952 5.660594 19 C 6.536793 2.333944 2.345295 4.868713 4.524347 20 C 7.405309 4.111162 2.355570 4.136345 4.661053 21 C 5.958769 3.844342 6.111219 4.205503 1.342007 22 C 1.711966 6.009112 10.154424 5.140236 5.872865 23 C 7.497865 3.590255 1.341071 4.994406 5.001143 24 C 3.979085 7.641955 11.141431 5.201266 6.619978 25 C 7.072216 5.396383 6.623932 4.017219 2.090271 26 C 4.702262 8.717129 12.437612 6.550918 7.703152 27 C 4.977247 8.088754 11.096374 4.950363 6.757578 28 C 6.077374 9.996822 13.545231 7.479421 8.732940 29 C 6.294724 9.451930 12.319162 6.119396 7.907817 30 C 6.767011 10.332615 13.496811 7.298360 8.829286 31 C 8.191564 11.724194 14.757903 8.525153 10.069811 32 H 2.767125 2.330291 6.076765 3.305078 4.107619 33 H 3.270255 3.895954 7.443229 2.597010 2.072897 34 H 3.416075 2.314084 6.347150 3.356093 2.059650 35 H 4.385229 4.943752 6.933962 2.538191 5.198796 36 H 4.784494 3.887801 5.443670 3.110909 5.176053 37 H 3.821739 4.585047 7.064804 3.852009 5.940642 38 H 5.207854 4.606869 6.389996 0.977358 2.436844 39 H 6.469661 4.494333 4.497723 2.325243 3.851210 40 H 6.938365 2.570340 2.609920 5.841463 5.229212 41 H 8.360995 5.195092 2.599159 4.755767 5.453666 42 H 5.866370 3.475892 6.139631 4.881687 2.131596 43 H 2.446067 6.819546 11.113698 6.185802 6.699391 44 H 8.005346 6.397226 7.120127 4.610693 3.131567 45 H 4.432917 8.676876 12.666680 7.031659 7.907737 46 H 4.909960 7.485558 10.183953 4.052622 6.152637 47 H 6.775319 10.844867 14.532403 8.508124 9.612554 48 H 7.118628 9.940266 12.447207 6.291037 8.248480 6 7 8 9 10 6 N 0.000000 7 N 5.089776 0.000000 8 N 6.962318 2.254271 0.000000 9 N 7.613657 10.720137 12.707129 0.000000 10 C 3.236119 2.974500 4.501569 10.399947 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588703 2.428991 3.609082 10.455345 1.547260 13 C 4.676354 3.424754 4.416829 11.842299 1.535094 14 C 3.025949 5.383634 7.030080 10.099341 2.553951 15 C 1.299056 4.887192 6.495512 8.873633 2.558866 16 C 5.525425 4.317841 4.703350 12.940532 2.577666 17 C 5.504853 3.703322 4.731736 12.237688 2.548778 18 C 1.377625 5.989785 7.754708 6.865811 4.444792 19 C 6.855859 5.240328 5.256022 14.237167 3.867888 20 C 6.839912 4.732894 5.278783 13.590717 3.844864 21 C 6.058815 2.198944 1.324499 12.298857 3.606747 22 C 2.315191 6.470871 7.940548 7.774517 4.816366 23 C 7.399912 5.388167 5.502550 14.509891 4.332982 24 C 2.454883 6.711314 8.606260 5.395748 5.557903 25 C 6.398737 1.323689 1.353553 11.755374 4.127486 26 C 3.746161 7.843375 9.620046 4.833160 6.829807 27 C 2.830905 6.581781 8.659855 4.833696 5.643404 28 C 4.880749 8.714225 10.557470 3.511202 7.934431 29 C 4.216564 7.593174 9.686719 3.511404 6.934849 30 C 5.074062 8.606734 10.592824 2.591969 7.985360 31 C 6.468612 9.742981 11.734444 1.163411 9.304350 32 H 3.329294 4.966595 6.102442 10.940508 2.143366 33 H 2.969617 2.734579 4.159821 9.483090 2.160987 34 H 4.073819 3.303558 3.919815 11.139366 2.194416 35 H 2.799432 5.293517 7.178720 9.319622 2.834081 36 H 4.064417 5.510557 6.986970 11.066617 2.768379 37 H 3.256802 6.387291 7.988639 10.133995 3.502404 38 H 3.793488 1.917585 4.052117 9.746496 1.934177 39 H 5.279788 3.545460 4.959673 11.539047 2.710647 40 H 7.586655 6.078350 5.814869 15.074842 4.730523 41 H 7.581826 5.306064 5.861899 14.000974 4.714302 42 H 6.412381 3.228129 2.153226 12.904777 4.016948 43 H 3.359316 7.332638 8.684124 7.746325 5.836283 44 H 7.099977 2.103223 2.150471 11.915462 4.961059 45 H 4.111233 8.212571 9.824473 5.633536 7.107024 46 H 2.449647 5.895735 8.055597 5.652301 4.884096 47 H 5.847289 9.635880 11.396614 3.494429 8.904202 48 H 4.844802 7.772596 9.929900 3.495001 7.274343 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906226 3.070549 0.000000 15 C 1.505915 2.910927 3.876382 2.488147 0.000000 16 C 3.157681 3.105509 1.395984 3.814828 4.491107 17 C 3.574820 3.638272 1.397084 3.634969 4.922862 18 C 3.676253 4.457510 5.915108 4.280826 2.221027 19 C 4.438873 4.407601 2.451923 4.834514 5.829653 20 C 4.749215 4.804647 2.442783 4.687740 6.175915 21 C 4.910039 2.533987 3.634460 6.129081 5.439313 22 C 3.914219 4.586002 6.197346 4.757944 2.438770 23 C 5.074128 5.089101 2.797995 5.178455 6.532462 24 C 4.942932 5.584297 7.054912 5.333694 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174396 6.688644 8.337757 6.626535 4.732203 27 C 5.224117 5.879848 7.088056 5.358370 4.123978 28 C 7.366482 7.826654 9.445934 7.698508 5.979960 29 C 6.587029 7.145074 8.358309 6.633188 5.509674 30 C 7.549176 8.031808 9.460656 7.706544 6.310352 31 C 8.923595 9.356371 10.761269 9.011702 7.720726 32 H 1.094141 2.814850 2.634803 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150206 2.577937 34 H 2.768170 1.089816 2.828858 4.236815 3.133917 35 H 2.167550 4.191158 3.542739 1.090972 2.748348 36 H 2.172171 4.239804 2.696158 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718950 38 H 3.222967 2.410524 2.732880 3.787455 3.751566 39 H 3.767042 3.870679 2.131130 3.654325 4.951820 40 H 5.147832 5.092879 3.427757 5.607722 6.468715 41 H 5.633869 5.711212 3.427796 5.397228 7.034107 42 H 5.103302 2.873507 3.943808 6.408256 5.626390 43 H 4.947948 5.465524 7.199440 5.796883 3.498536 44 H 6.490811 4.462057 5.036966 7.289593 6.982590 45 H 6.362581 6.833683 8.594215 6.948808 4.863917 46 H 4.571323 5.317933 6.258473 4.576877 3.717022 47 H 8.305935 8.710412 10.422280 8.681977 6.876317 48 H 7.049436 7.600318 8.618001 6.949381 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648157 6.826298 0.000000 19 C 1.385344 2.783685 8.007252 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782366 4.309039 6.828286 4.544216 4.997708 22 C 6.662793 7.301169 1.373794 8.015704 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925628 7.810051 1.470282 9.276382 9.178205 25 C 4.912534 4.341971 7.251145 5.585458 5.076435 26 C 9.127002 9.158038 2.511219 10.493988 10.524768 27 C 8.142672 7.608422 2.482822 9.441244 8.976462 28 C 10.326773 10.156550 3.780605 11.685645 11.535623 29 C 9.464200 8.777867 3.762844 10.745981 10.135732 30 C 10.483986 9.991999 4.273870 11.806146 11.364951 31 C 11.830754 11.211228 5.702409 13.138382 12.574324 32 H 2.737854 3.859111 4.307596 3.969871 4.826646 33 H 4.140044 4.492532 3.632655 5.471896 5.749117 34 H 2.893292 4.121991 4.799250 4.169380 5.116496 35 H 4.550599 3.846173 4.098474 5.568709 4.994152 36 H 3.347438 3.009945 5.347784 4.129439 3.849077 37 H 4.527758 4.636980 4.296850 5.489767 5.580046 38 H 4.022891 2.899623 4.939126 5.077611 4.220350 39 H 3.352806 1.084095 6.620285 3.867722 2.148173 40 H 2.152979 3.867071 8.657560 1.083442 3.411898 41 H 3.843479 2.165798 8.929874 3.401673 1.084156 42 H 3.715676 4.803219 7.103221 4.406083 5.371577 43 H 7.581589 8.340985 2.220599 8.923557 9.593705 44 H 5.798802 4.892123 7.953630 6.368396 5.533183 45 H 9.239618 9.540150 2.745860 10.611020 10.882768 46 H 7.393685 6.663144 2.671016 8.644898 8.016462 47 H 11.250683 11.179920 4.655730 12.619316 12.558670 48 H 9.812833 8.870167 4.630147 11.038680 10.193144 21 22 23 24 25 21 C 0.000000 22 C 6.876660 0.000000 23 C 5.078182 8.854901 0.000000 24 C 7.824617 2.538564 9.812299 0.000000 25 C 2.091044 7.662741 5.632866 7.947988 0.000000 26 C 8.829390 3.025449 11.106021 1.403795 9.023742 27 C 8.036913 3.778161 9.784886 1.403225 7.812261 28 C 9.876214 4.409443 12.213778 2.425971 9.857522 29 C 9.171716 4.960038 11.020400 2.426864 8.756781 30 C 10.036720 5.219097 12.180709 2.803780 9.740308 31 C 11.265927 6.624003 13.452538 4.232337 10.820564 32 H 4.950254 4.211221 4.844612 5.688424 6.038150 33 H 3.198083 3.824762 6.131997 4.665106 3.871317 34 H 2.646750 4.615215 5.107986 6.066502 4.137748 35 H 6.410844 4.871567 5.727237 4.901592 6.527969 36 H 6.153627 5.781594 4.315866 6.398561 6.582420 37 H 7.009735 4.634222 5.932764 5.355325 7.593267 38 H 3.677088 5.671031 5.124262 5.635901 3.138828 39 H 4.687611 7.285936 3.372894 7.435120 4.276384 40 H 5.058647 8.515414 2.162745 9.990328 6.336679 41 H 5.779237 9.439997 2.145544 9.850805 5.539162 42 H 1.081145 6.945192 5.176059 8.214239 3.150664 43 H 7.614915 1.080595 9.826309 2.948789 8.471261 44 H 3.136799 8.480333 6.223307 8.509500 1.081494 45 H 8.945817 2.727641 11.342269 2.165852 9.366119 46 H 7.472846 4.044677 8.889752 2.147374 7.148084 47 H 10.705024 5.068021 13.198553 3.408812 10.745017 48 H 9.528097 5.902219 11.180888 3.410001 8.893791 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141344 8.078519 7.520929 8.394568 33 H 5.708469 5.023797 6.822099 6.258383 7.064889 34 H 7.066140 6.560766 8.294009 7.866632 8.653669 35 H 6.255861 4.668973 7.193446 5.858921 7.028321 36 H 7.707180 6.350280 8.764364 7.592825 8.719445 37 H 6.542117 5.514560 7.633463 6.769526 7.737429 38 H 6.934646 5.331856 7.797829 6.407247 7.572449 39 H 8.812575 7.055134 9.703361 8.132258 9.405400 40 H 11.149433 10.262828 12.389809 11.595008 12.599713 41 H 11.223668 9.517511 12.161543 10.599226 11.882325 42 H 9.151811 8.584007 10.278383 9.774498 10.567630 43 H 2.916966 4.325222 4.253997 5.325393 5.300531 44 H 9.582621 8.226146 10.304309 9.050293 10.063787 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794766 0.000000 33 H 8.384841 3.251645 0.000000 34 H 10.016993 2.606215 1.778850 0.000000 35 H 8.269221 3.059450 4.266827 4.749619 0.000000 36 H 9.998125 2.496746 4.716834 4.526853 1.776020 37 H 9.044961 2.473781 4.854942 4.877592 1.774120 38 H 8.742527 4.034329 2.601247 3.460971 3.493050 39 H 10.555995 4.319704 4.530220 4.581097 3.546424 40 H 13.958624 4.494196 6.149633 4.650788 6.437648 41 H 13.028851 5.806663 6.602041 6.115929 5.556284 42 H 11.842632 4.914947 3.580115 2.546624 6.846557 43 H 6.634818 5.143027 4.667064 5.398037 5.927131 44 H 11.047559 6.969085 4.766396 5.189973 7.122487 45 H 4.580813 6.844863 5.865869 7.050680 6.737481 46 H 4.596481 5.573977 4.588243 6.089816 3.781729 47 H 2.676233 8.956400 7.684975 9.113137 8.222546 48 H 2.676185 8.049023 6.780422 8.413848 6.059040 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990478 4.822313 0.000000 39 H 3.172070 4.712612 2.411790 0.000000 40 H 4.930467 6.132235 6.056360 4.951074 0.000000 41 H 4.521866 6.288923 4.768183 2.498499 4.300607 42 H 6.420129 7.187038 4.508408 5.357719 4.702280 43 H 6.815462 5.592503 6.667482 8.347230 9.355089 44 H 7.266486 8.339002 3.662842 4.660627 7.154878 45 H 8.032694 6.783844 7.431884 9.306698 11.177770 46 H 5.499926 4.866870 4.470429 6.054664 9.518182 47 H 9.758749 8.563455 8.810106 10.753460 13.285555 48 H 7.825621 7.159750 6.524788 8.119458 11.945111 41 42 43 44 45 41 H 0.000000 42 H 6.242872 0.000000 43 H 10.485523 7.610384 0.000000 44 H 5.806683 4.167879 9.291122 0.000000 45 H 11.654239 9.146132 2.249348 10.006681 0.000000 46 H 8.509540 8.080281 4.798977 7.538830 4.298494 47 H 13.206994 11.060166 4.700283 11.197287 2.451451 48 H 10.551832 10.217374 6.348167 9.072733 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741427 0.0622862 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2518255619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3440 3145. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000391 -0.000003161 -0.000002067 2 9 0.000000313 -0.000002313 -0.000000739 3 9 -0.000000119 0.000001440 -0.000000214 4 8 -0.000000174 0.000001419 0.000000561 5 7 -0.000000017 -0.000001113 0.000003058 6 7 0.000000165 -0.000000239 -0.000001321 7 7 -0.000000105 0.000000452 0.000003522 8 7 0.000000053 -0.000001240 0.000005234 9 7 -0.000000290 0.000002419 -0.000000005 10 6 0.000000047 0.000000048 0.000000086 11 6 0.000000068 -0.000000360 -0.000001676 12 6 0.000000147 -0.000001438 0.000001308 13 6 -0.000000007 0.000000463 -0.000000021 14 6 -0.000000015 0.000001099 -0.000002871 15 6 0.000000265 -0.000001059 -0.000001656 16 6 0.000000000 -0.000000795 -0.000000358 17 6 -0.000000294 0.000001989 0.000000254 18 6 0.000000111 -0.000001178 -0.000001569 19 6 0.000000077 -0.000000458 -0.000000529 20 6 -0.000000328 0.000002340 0.000000294 21 6 -0.000000066 -0.000001670 0.000003866 22 6 0.000000441 -0.000002825 -0.000001884 23 6 -0.000000116 0.000001128 -0.000000180 24 6 0.000000098 -0.000000459 -0.000001139 25 6 -0.000000310 0.000000302 0.000005235 26 6 0.000000134 -0.000001381 -0.000001282 27 6 -0.000000138 0.000001208 -0.000000710 28 6 0.000000102 -0.000000661 -0.000000871 29 6 -0.000000309 0.000001953 -0.000000468 30 6 -0.000000126 0.000001045 -0.000000571 31 6 -0.000000102 0.000001818 -0.000000291 32 1 0.000000227 -0.000001356 -0.000002124 33 1 0.000000146 -0.000001480 0.000001435 34 1 0.000000250 -0.000002502 0.000000887 35 1 -0.000000158 0.000002073 -0.000002434 36 1 -0.000000087 0.000001582 -0.000002909 37 1 0.000000058 0.000000733 -0.000004093 38 1 -0.000000270 0.000001578 0.000001827 39 1 -0.000000350 0.000002945 0.000000640 40 1 0.000000206 -0.000001431 -0.000000839 41 1 -0.000000436 0.000003580 0.000000524 42 1 0.000000267 -0.000003027 0.000003406 43 1 0.000000542 -0.000003825 -0.000001976 44 1 -0.000000345 0.000001159 0.000006075 45 1 0.000000389 -0.000002661 -0.000001593 46 1 -0.000000181 0.000001937 -0.000000628 47 1 0.000000222 -0.000001354 -0.000001059 48 1 -0.000000376 0.000003275 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000033 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -5.46D-12 DEPred=-1.24D-12 R= 4.39D+00 Trust test= 4.39D+00 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.76899967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11670 0.88330 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 -0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 -0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 0.00000 2.73982 R9 2.53602 0.00000 0.00000 -0.00000 0.00000 2.53602 R10 2.45486 0.00000 0.00000 -0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 -0.00000 0.00000 2.84577 R21 2.06763 0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 -0.00000 0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 0.00000 -0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 -0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 -0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 -0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 0.00000 -0.00000 1.86957 A3 2.09797 0.00000 -0.00000 0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 -0.00000 0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90486 0.00000 0.00000 -0.00000 0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 -0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 0.00000 -0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 -0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 -0.00000 0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 -0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 0.00000 -0.00000 1.89620 A25 1.94532 0.00000 -0.00000 0.00000 -0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 0.00000 1.90526 A27 2.14809 0.00000 0.00000 -0.00000 0.00000 2.14809 A28 2.10608 0.00000 -0.00000 0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 -0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 -0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 -0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 -0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 -0.00000 0.00000 1.99993 A46 2.07776 0.00000 -0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 0.00000 -0.00000 2.12410 A51 2.06645 0.00000 -0.00000 0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 0.00000 -0.00000 2.12109 A53 2.09564 0.00000 0.00000 -0.00000 0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 0.00000 -0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 -0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 -0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 -0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 0.00000 -0.00000 2.09050 A79 2.09963 0.00000 0.00000 -0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 0.00000 0.00000 -0.00000 0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 0.00000 -0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 -0.00000 0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 -0.00000 0.00000 0.00000 1.39687 D8 3.11396 0.00000 0.00000 -0.00000 0.00000 3.11396 D9 -0.00127 -0.00000 -0.00000 0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 -0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 -0.00000 0.00000 1.10597 D12 -3.11946 0.00000 0.00000 -0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 -0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 -0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 -0.00000 0.00000 -0.01047 D16 -0.00372 0.00000 0.00000 -0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 -0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 -0.00000 0.00000 -0.00000 0.03300 D20 -0.00835 -0.00000 -0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 0.00000 0.00000 -3.12057 D22 0.00547 0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 0.00000 0.00000 -0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 -0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 -0.00000 0.00000 -0.92454 D31 1.24659 0.00000 0.00000 -0.00000 0.00000 1.24659 D32 -2.98885 0.00000 0.00000 -0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 -0.00000 0.00000 -2.99464 D34 -0.82351 0.00000 0.00000 -0.00000 0.00000 -0.82351 D35 1.22423 0.00000 0.00000 -0.00000 0.00000 1.22423 D36 1.17166 0.00000 0.00000 -0.00000 0.00000 1.17167 D37 -2.94039 0.00000 0.00000 -0.00000 0.00000 -2.94039 D38 -0.89265 0.00000 0.00000 -0.00000 0.00000 -0.89265 D39 1.15748 0.00000 -0.00000 0.00000 -0.00000 1.15748 D40 -0.92716 0.00000 -0.00000 0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 -0.00000 0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 -0.00000 0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 -0.00000 0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 -0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 -0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 -0.00000 0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 -0.00000 0.00000 -0.98933 D53 2.15723 0.00000 0.00000 -0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 -0.00000 0.00000 1.12785 D55 -0.97541 -0.00000 0.00000 -0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 -0.00000 0.00000 -3.06325 D57 -1.07253 0.00000 0.00000 -0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 -0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 -0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 -0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 -0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 -0.00000 0.00000 -1.02574 D63 1.92718 0.00000 0.00001 -0.00000 0.00001 1.92718 D64 -1.24576 0.00000 0.00001 -0.00000 0.00000 -1.24575 D65 -2.17267 0.00000 0.00001 -0.00000 0.00001 -2.17267 D66 0.93758 0.00000 0.00001 -0.00000 0.00000 0.93759 D67 -0.11053 0.00000 0.00001 -0.00000 0.00001 -0.11052 D68 2.99973 0.00000 0.00001 -0.00000 0.00000 2.99973 D69 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D71 3.13560 0.00000 -0.00000 0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 0.00000 0.00000 -0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 -0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 -0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 -0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14100 D83 3.13228 0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 0.00000 0.00000 -0.00185 D89 -3.12052 0.00000 0.00001 0.00000 0.00001 -3.12051 D90 0.02139 0.00000 0.00001 0.00000 0.00001 0.02140 D91 0.01995 0.00000 0.00001 0.00000 0.00001 0.01997 D92 -3.12132 0.00000 0.00001 0.00000 0.00002 -3.12131 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 -0.00000 0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 -0.00000 0.00000 0.00000 -3.14121 D111 3.13988 0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 -0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 -0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.231287D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713776 2.562432 2 9 0 -3.569250 -1.143962 1.731349 3 9 0 -7.010169 -1.112399 -1.439006 4 8 0 -0.873666 0.291272 -1.258013 5 7 0 -2.131471 2.040657 0.731693 6 7 0 1.550472 -1.017444 0.229474 7 7 0 -1.824197 2.743507 -0.380961 8 7 0 -3.485745 3.761323 0.752640 9 7 0 8.661936 0.927543 -1.671016 10 6 0 -1.561457 -0.209437 -0.138598 11 6 0 -0.886585 -1.561869 0.255939 12 6 0 -1.438704 0.801553 1.026238 13 6 0 -3.038260 -0.457414 -0.476343 14 6 0 -0.805190 -2.513041 -0.941177 15 6 0 0.478583 -1.382891 0.865910 16 6 0 -3.968997 -0.908064 0.461428 17 6 0 -3.519363 -0.241668 -1.770112 18 6 0 2.652346 -0.968153 1.054881 19 6 0 -5.304111 -1.135613 0.170105 20 6 0 -4.850927 -0.455914 -2.113849 21 6 0 -3.122968 2.659230 1.391452 22 6 0 2.404350 -1.315405 2.360723 23 6 0 -5.722296 -0.899866 -1.131297 24 6 0 3.949166 -0.565485 0.491104 25 6 0 -2.666647 3.762964 -0.324941 26 6 0 5.113461 -0.519700 1.274022 27 6 0 4.034985 -0.215409 -0.865039 28 6 0 6.325596 -0.136996 0.724149 29 6 0 5.242169 0.168912 -1.426831 30 6 0 6.397474 0.210530 -0.633514 31 6 0 7.645519 0.605702 -1.205355 32 1 0 -1.526742 -2.011915 1.020662 33 1 0 -0.380800 1.026756 1.183423 34 1 0 -1.859967 0.400833 1.948008 35 1 0 -0.152248 -2.099659 -1.711243 36 1 0 -1.796757 -2.677394 -1.370565 37 1 0 -0.403614 -3.479053 -0.624234 38 1 0 -1.072803 1.246462 -1.314446 39 1 0 -2.815686 0.097140 -2.521984 40 1 0 -5.988983 -1.484022 0.933916 41 1 0 -5.210746 -0.284933 -3.122159 42 1 0 -3.536300 2.282152 2.316570 43 1 0 3.087458 -1.360509 3.196794 44 1 0 -2.681039 4.529536 -1.087693 45 1 0 5.079879 -0.785963 2.325170 46 1 0 3.137072 -0.249133 -1.471456 47 1 0 7.218677 -0.105771 1.339018 48 1 0 5.296494 0.437603 -2.476492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753221 4.678896 0.000000 4 O 4.610601 4.273448 6.297596 0.000000 5 N 5.075403 3.634325 6.201241 2.932806 0.000000 6 N 2.562361 5.336965 8.722237 3.130783 4.812578 7 N 5.930083 4.755994 6.548417 2.772397 1.351449 8 N 7.155943 5.002666 6.401410 4.786119 2.189792 9 N 9.352613 12.863481 15.806014 9.565726 11.113490 10 C 3.861222 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392979 3.841130 12 C 3.672110 2.970091 6.386068 2.407791 1.449849 13 C 5.017565 2.372172 4.139056 2.420126 2.919243 14 C 3.916354 4.081275 6.380548 2.822985 5.029282 15 C 1.749924 4.146207 7.840103 3.023648 4.307096 16 C 5.229516 1.352089 3.591953 3.738444 3.484896 17 C 6.259355 3.616193 3.612967 2.746995 3.659820 18 C 2.537978 6.260733 9.980203 4.400952 5.660591 19 C 6.536793 2.333944 2.345295 4.868713 4.524347 20 C 7.405310 4.111162 2.355570 4.136345 4.661054 21 C 5.958775 3.844343 6.111220 4.205503 1.342007 22 C 1.711966 6.009111 10.154424 5.140238 5.872867 23 C 7.497865 3.590255 1.341071 4.994406 5.001144 24 C 3.979085 7.641952 11.141430 5.201264 6.619970 25 C 7.072221 5.396383 6.623933 4.017219 2.090271 26 C 4.702262 8.717128 12.437613 6.550921 7.703154 27 C 4.977247 8.088747 11.096371 4.950354 6.757556 28 C 6.077374 9.996821 13.545231 7.479422 8.732938 29 C 6.294724 9.451923 12.319159 6.119387 7.907794 30 C 6.767011 10.332610 13.496809 7.298356 8.829273 31 C 8.191564 11.724189 14.757901 8.525148 10.069796 32 H 2.767125 2.330291 6.076764 3.305078 4.107620 33 H 3.270262 3.895954 7.443229 2.597011 2.072897 34 H 3.416079 2.314083 6.347150 3.356093 2.059650 35 H 4.385227 4.943753 6.933965 2.538190 5.198795 36 H 4.784492 3.887804 5.443672 3.110907 5.176054 37 H 3.821735 4.585049 7.064805 3.852009 5.940642 38 H 5.207859 4.606869 6.389996 0.977358 2.436844 39 H 6.469663 4.494333 4.497723 2.325243 3.851211 40 H 6.938364 2.570340 2.609920 5.841463 5.229212 41 H 8.360996 5.195092 2.599159 4.755767 5.453667 42 H 5.866375 3.475893 6.139633 4.881687 2.131596 43 H 2.446067 6.819545 11.113697 6.185805 6.699393 44 H 8.005352 6.397226 7.120128 4.610693 3.131567 45 H 4.432917 8.676879 12.666682 7.031666 7.907750 46 H 4.909959 7.485549 10.183948 4.052606 6.152605 47 H 6.775319 10.844867 14.532404 8.508127 9.612558 48 H 7.118627 9.940257 12.447202 6.291024 8.248449 6 7 8 9 10 6 N 0.000000 7 N 5.089772 0.000000 8 N 6.962313 2.254271 0.000000 9 N 7.613656 10.720120 12.707107 0.000000 10 C 3.236117 2.974499 4.501569 10.399942 0.000000 11 C 2.497268 4.452081 5.944638 10.054083 1.562109 12 C 3.588698 2.428991 3.609082 10.455333 1.547260 13 C 4.676353 3.424754 4.416830 11.842295 1.535094 14 C 3.025951 5.383634 7.030081 10.099345 2.553951 15 C 1.299056 4.887192 6.495511 8.873633 2.558866 16 C 5.525424 4.317841 4.703351 12.940527 2.577666 17 C 5.504852 3.703322 4.731738 12.237684 2.548779 18 C 1.377625 5.989782 7.754705 6.865810 4.444791 19 C 6.855859 5.240328 5.256023 14.237163 3.867889 20 C 6.839912 4.732895 5.278785 13.590715 3.844864 21 C 6.058809 2.198944 1.324499 12.298838 3.606747 22 C 2.315191 6.470874 7.940549 7.774517 4.816368 23 C 7.399911 5.388167 5.502551 14.509889 4.332982 24 C 2.454883 6.711308 8.606252 5.395748 5.557901 25 C 6.398732 1.323689 1.353553 11.755353 4.127486 26 C 3.746161 7.843379 9.620049 4.833160 6.829809 27 C 2.830905 6.581757 8.659830 4.833696 5.643395 28 C 4.880749 8.714224 10.557467 3.511202 7.934430 29 C 4.216564 7.593149 9.686691 3.511404 6.934840 30 C 5.074062 8.606721 10.592807 2.591969 7.985355 31 C 6.468612 9.742965 11.734425 1.163411 9.304344 32 H 3.329294 4.966595 6.102443 10.940508 2.143366 33 H 2.969610 2.734579 4.159821 9.483077 2.160987 34 H 4.073814 3.303558 3.919815 11.139354 2.194416 35 H 2.799433 5.293516 7.178720 9.319625 2.834081 36 H 4.064419 5.510557 6.986971 11.066621 2.768379 37 H 3.256806 6.387291 7.988639 10.134004 3.502403 38 H 3.793486 1.917584 4.052117 9.746487 1.934177 39 H 5.279788 3.545460 4.959675 11.539044 2.710647 40 H 7.586654 6.078350 5.814870 15.074838 4.730523 41 H 7.581826 5.306065 5.861901 14.000972 4.714302 42 H 6.412376 3.228129 2.153226 12.904758 4.016949 43 H 3.359316 7.332641 8.684126 7.746325 5.836285 44 H 7.099972 2.103223 2.150471 11.915439 4.961059 45 H 4.111233 8.212586 9.824488 5.633536 7.107030 46 H 2.449646 5.895699 8.055561 5.652301 4.884082 47 H 5.847289 9.635886 11.396618 3.494429 8.904204 48 H 4.844801 7.772560 9.929860 3.495001 7.274331 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070549 0.000000 15 C 1.505916 2.910926 3.876382 2.488147 0.000000 16 C 3.157681 3.105509 1.395984 3.814830 4.491106 17 C 3.574819 3.638272 1.397084 3.634969 4.922862 18 C 3.676253 4.457507 5.915107 4.280827 2.221027 19 C 4.438873 4.407601 2.451923 4.834516 5.829652 20 C 4.749215 4.804647 2.442783 4.687741 6.175915 21 C 4.910039 2.533987 3.634461 6.129082 5.439312 22 C 3.914219 4.586004 6.197346 4.757943 2.438770 23 C 5.074128 5.089101 2.797995 5.178456 6.532462 24 C 4.942932 5.584291 7.054911 5.333696 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174396 6.688645 8.337759 6.626534 4.732203 27 C 5.224117 5.879831 7.088050 5.358377 4.123977 28 C 7.366481 7.826653 9.445934 7.698508 5.979959 29 C 6.587028 7.145057 8.358302 6.633195 5.509673 30 C 7.549176 8.031798 9.460652 7.706547 6.310352 31 C 8.923595 9.356360 10.761265 9.011705 7.720726 32 H 1.094141 2.814851 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150205 2.577936 34 H 2.768170 1.089816 2.828858 4.236815 3.133915 35 H 2.167550 4.191157 3.542740 1.090972 2.748348 36 H 2.172171 4.239804 2.696159 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718950 38 H 3.222967 2.410524 2.732880 3.787455 3.751566 39 H 3.767041 3.870679 2.131130 3.654325 4.951820 40 H 5.147832 5.092879 3.427757 5.607724 6.468715 41 H 5.633869 5.711213 3.427796 5.397228 7.034108 42 H 5.103302 2.873507 3.943809 6.408257 5.626389 43 H 4.947948 5.465525 7.199440 5.796882 3.498536 44 H 6.490811 4.462057 5.036966 7.289593 6.982590 45 H 6.362581 6.833693 8.594219 6.948803 4.863917 46 H 4.571323 5.317908 6.258464 4.576889 3.717022 47 H 8.305935 8.710414 10.422282 8.681975 6.876317 48 H 7.049436 7.600294 8.617992 6.949392 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648156 6.826298 0.000000 19 C 1.385344 2.783685 8.007251 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782367 4.309040 6.828282 4.544217 4.997710 22 C 6.662793 7.301170 1.373794 8.015704 8.567355 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925626 7.810050 1.470282 9.276380 9.178204 25 C 4.912534 4.341972 7.251142 5.585458 5.076436 26 C 9.127003 9.158040 2.511219 10.493988 10.524769 27 C 8.142666 7.608417 2.482822 9.441240 8.976458 28 C 10.326772 10.156550 3.780605 11.685645 11.535624 29 C 9.464194 8.777861 3.762844 10.745976 10.135728 30 C 10.483982 9.991997 4.273870 11.806143 11.364949 31 C 11.830750 11.211225 5.702409 13.138378 12.574321 32 H 2.737853 3.859110 4.307596 3.969870 4.826645 33 H 4.140044 4.492532 3.632652 5.471896 5.749118 34 H 2.893291 4.121992 4.799246 4.169380 5.116496 35 H 4.550601 3.846174 4.098474 5.568711 4.994153 36 H 3.347441 3.009945 5.347785 4.129442 3.849078 37 H 4.527759 4.636980 4.296851 5.489768 5.580046 38 H 4.022891 2.899624 4.939126 5.077611 4.220350 39 H 3.352806 1.084095 6.620285 3.867722 2.148173 40 H 2.152979 3.867071 8.657558 1.083442 3.411898 41 H 3.843479 2.165798 8.929874 3.401673 1.084156 42 H 3.715677 4.803220 7.103216 4.406085 5.371579 43 H 7.581589 8.340986 2.220599 8.923556 9.593705 44 H 5.798802 4.892123 7.953627 6.368396 5.533184 45 H 9.239621 9.540154 2.745860 10.611023 10.882772 46 H 7.393677 6.663136 2.671016 8.644891 8.016456 47 H 11.250684 11.179922 4.655730 12.619317 12.558672 48 H 9.812824 8.870159 4.630147 11.038673 10.193137 21 22 23 24 25 21 C 0.000000 22 C 6.876661 0.000000 23 C 5.078183 8.854900 0.000000 24 C 7.824609 2.538564 9.812298 0.000000 25 C 2.091044 7.662744 5.632867 7.947980 0.000000 26 C 8.829392 3.025450 11.106022 1.403795 9.023745 27 C 8.036890 3.778160 9.784882 1.403225 7.812236 28 C 9.876211 4.409444 12.213778 2.425971 9.857521 29 C 9.171691 4.960038 11.020395 2.426864 8.756753 30 C 10.036705 5.219097 12.180706 2.803780 9.740292 31 C 11.265909 6.624003 13.452535 4.232337 10.820545 32 H 4.950255 4.211220 4.844611 5.688424 6.038151 33 H 3.198083 3.824764 6.131997 4.665099 3.871317 34 H 2.646750 4.615215 5.107986 6.066496 4.137748 35 H 6.410844 4.871566 5.727240 4.901594 6.527969 36 H 6.153628 5.781594 4.315868 6.398563 6.582420 37 H 7.009736 4.634220 5.932765 5.355329 7.593267 38 H 3.677088 5.671034 5.124261 5.635898 3.138827 39 H 4.687613 7.285938 3.372894 7.435119 4.276386 40 H 5.058648 8.515413 2.162745 9.990326 6.336679 41 H 5.779239 9.439998 2.145544 9.850806 5.539164 42 H 1.081145 6.945193 5.176061 8.214230 3.150664 43 H 7.614917 1.080595 9.826309 2.948789 8.471264 44 H 3.136799 8.480336 6.223308 8.509492 1.081494 45 H 8.945831 2.727641 11.342272 2.165852 9.366135 46 H 7.472812 4.044677 8.889746 2.147374 7.148047 47 H 10.705027 5.068021 13.198555 3.408812 10.745022 48 H 9.528062 5.902218 11.180882 3.410001 8.893751 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141344 8.078519 7.520930 8.394568 33 H 5.708471 5.023776 6.822097 6.258362 7.064877 34 H 7.066140 6.560750 8.294006 7.866616 8.653659 35 H 6.255859 4.668981 7.193445 5.858928 7.028324 36 H 7.707178 6.350286 8.764364 7.592832 8.719448 37 H 6.542114 5.514573 7.633463 6.769540 7.737435 38 H 6.934650 5.331842 7.797829 6.407231 7.572442 39 H 8.812578 7.055129 9.703363 8.132253 9.405398 40 H 11.149433 10.262824 12.389808 11.595003 12.599709 41 H 11.223670 9.517508 12.161544 10.599223 11.882323 42 H 9.151812 8.583985 10.278380 9.774474 10.567616 43 H 2.916967 4.325222 4.253998 5.325393 5.300531 44 H 9.582625 8.226120 10.304308 9.050263 10.063771 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794766 0.000000 33 H 8.384828 3.251646 0.000000 34 H 10.016982 2.606216 1.778850 0.000000 35 H 8.269225 3.059450 4.266825 4.749618 0.000000 36 H 9.998129 2.496746 4.716834 4.526854 1.776020 37 H 9.044969 2.473781 4.854942 4.877592 1.774120 38 H 8.742518 4.034329 2.601248 3.460971 3.493050 39 H 10.555992 4.319702 4.530221 4.581097 3.546424 40 H 13.958620 4.494195 6.149633 4.650788 6.437651 41 H 13.028849 5.806662 6.602041 6.115929 5.556286 42 H 11.842615 4.914948 3.580115 2.546624 6.846558 43 H 6.634819 5.143027 4.667067 5.398038 5.927129 44 H 11.047539 6.969085 4.766396 5.189974 7.122487 45 H 4.580813 6.844863 5.865880 7.050688 6.737476 46 H 4.596481 5.573977 4.588213 6.089794 3.781743 47 H 2.676233 8.956400 7.684978 9.113139 8.222543 48 H 2.676185 8.049024 6.780395 8.413827 6.059051 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990477 4.822313 0.000000 39 H 3.172069 4.712611 2.411790 0.000000 40 H 4.930470 6.132237 6.056360 4.951074 0.000000 41 H 4.521866 6.288923 4.768183 2.498499 4.300607 42 H 6.420131 7.187039 4.508409 5.357720 4.702282 43 H 6.815461 5.592501 6.667485 8.347231 9.355087 44 H 7.266485 8.339002 3.662842 4.660628 7.154878 45 H 8.032689 6.783834 7.431894 9.306703 11.177772 46 H 5.499936 4.866891 4.470404 6.054655 9.518175 47 H 9.758746 8.563452 8.810111 10.753463 13.285555 48 H 7.825630 7.159768 6.524765 8.119449 11.945105 41 42 43 44 45 41 H 0.000000 42 H 6.242874 0.000000 43 H 10.485524 7.610385 0.000000 44 H 5.806684 4.167879 9.291125 0.000000 45 H 11.654243 9.146144 2.249349 10.006698 0.000000 46 H 8.509534 8.080250 4.798976 7.538791 4.298494 47 H 13.206996 11.060169 4.700284 11.197293 2.451451 48 H 10.551826 10.217342 6.348167 9.072690 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741426 0.0622863 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2520236749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3507. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2734 1998. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000410 -0.000003146 -0.000002094 2 9 0.000000306 -0.000002316 -0.000000754 3 9 -0.000000139 0.000001433 -0.000000223 4 8 -0.000000185 0.000001445 0.000000581 5 7 -0.000000006 -0.000001056 0.000002992 6 7 0.000000114 -0.000000251 -0.000001341 7 7 -0.000000130 0.000000414 0.000003640 8 7 -0.000000007 -0.000001179 0.000005238 9 7 -0.000000268 0.000002419 -0.000000014 10 6 0.000000023 0.000000056 0.000000085 11 6 0.000000081 -0.000000366 -0.000001661 12 6 0.000000136 -0.000001393 0.000001306 13 6 -0.000000033 0.000000450 -0.000000028 14 6 -0.000000020 0.000001090 -0.000002865 15 6 0.000000233 -0.000001063 -0.000001650 16 6 0.000000043 -0.000000784 -0.000000385 17 6 -0.000000267 0.000001994 0.000000297 18 6 0.000000147 -0.000001185 -0.000001527 19 6 0.000000084 -0.000000467 -0.000000513 20 6 -0.000000316 0.000002347 0.000000282 21 6 0.000000002 -0.000001784 0.000003864 22 6 0.000000421 -0.000002822 -0.000001855 23 6 -0.000000117 0.000001122 -0.000000178 24 6 0.000000097 -0.000000455 -0.000001151 25 6 -0.000000261 0.000000281 0.000005178 26 6 0.000000185 -0.000001362 -0.000001271 27 6 -0.000000117 0.000001217 -0.000000745 28 6 0.000000108 -0.000000626 -0.000000966 29 6 -0.000000217 0.000001943 -0.000000422 30 6 -0.000000079 0.000001047 -0.000000588 31 6 -0.000000253 0.000001776 -0.000000226 32 1 0.000000238 -0.000001351 -0.000002133 33 1 0.000000135 -0.000001487 0.000001435 34 1 0.000000256 -0.000002503 0.000000886 35 1 -0.000000156 0.000002074 -0.000002441 36 1 -0.000000083 0.000001581 -0.000002910 37 1 0.000000058 0.000000733 -0.000004099 38 1 -0.000000261 0.000001565 0.000001816 39 1 -0.000000361 0.000002953 0.000000646 40 1 0.000000204 -0.000001439 -0.000000839 41 1 -0.000000441 0.000003583 0.000000525 42 1 0.000000249 -0.000003025 0.000003412 43 1 0.000000540 -0.000003818 -0.000001981 44 1 -0.000000351 0.000001177 0.000006075 45 1 0.000000376 -0.000002638 -0.000001577 46 1 -0.000000191 0.000001912 -0.000000639 47 1 0.000000196 -0.000001337 -0.000001055 48 1 -0.000000382 0.000003240 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000022 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -5.05D-11 DEPred=-5.23D-12 R= 9.65D+00 Trust test= 9.65D+00 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.05600120D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45560 0.54440 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 -0.00000 0.00000 0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 -0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 -0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 -0.00000 0.00000 0.00000 2.73982 R9 2.53602 0.00000 -0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 -0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 -0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 -0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 -0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 -0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 0.00000 -0.00000 0.00000 0.00000 1.90526 A27 2.14809 0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 -0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 -0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 -0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 -0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 -0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 -0.00000 0.00000 0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 -0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 -0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 0.00000 -0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 -0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 -0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 -0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 -0.00000 -0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 -0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 -0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 -0.00000 0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 0.00000 0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 -0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 -0.00000 -0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 0.00000 -0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 -0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 -0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 -0.00000 0.00000 0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 -0.00000 -0.00000 0.00000 0.00000 -0.92453 D31 1.24659 0.00000 -0.00000 0.00000 0.00000 1.24660 D32 -2.98885 -0.00000 -0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 -0.00000 -0.00000 0.00000 0.00000 -2.99464 D34 -0.82351 0.00000 -0.00000 0.00000 0.00000 -0.82350 D35 1.22423 -0.00000 -0.00000 0.00000 0.00000 1.22424 D36 1.17167 0.00000 -0.00000 0.00000 0.00000 1.17167 D37 -2.94039 0.00000 -0.00000 0.00000 0.00000 -2.94038 D38 -0.89265 -0.00000 -0.00000 0.00000 0.00000 -0.89264 D39 1.15748 0.00000 0.00000 -0.00000 -0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 0.00000 1.13004 D48 -3.09943 0.00000 -0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 0.00000 0.04713 D50 1.12353 -0.00000 -0.00000 0.00000 0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 -0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 -0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 -0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 -0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 -0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 -0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 0.00000 1.06210 D62 -1.02574 -0.00000 -0.00000 0.00000 0.00000 -1.02574 D63 1.92718 -0.00000 -0.00000 0.00001 0.00001 1.92719 D64 -1.24575 -0.00000 -0.00000 0.00001 0.00001 -1.24574 D65 -2.17267 -0.00000 -0.00000 0.00001 0.00001 -2.17266 D66 0.93759 -0.00000 -0.00000 0.00001 0.00001 0.93759 D67 -0.11052 -0.00000 -0.00000 0.00001 0.00001 -0.11051 D68 2.99973 0.00000 -0.00000 0.00001 0.00001 2.99974 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 -0.00000 0.00000 0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 -0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 -0.00000 0.00000 0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12051 -0.00000 -0.00001 -0.00001 -0.00001 -3.12052 D90 0.02140 -0.00000 -0.00001 -0.00000 -0.00001 0.02139 D91 0.01997 -0.00000 -0.00001 -0.00000 -0.00001 0.01995 D92 -3.12131 -0.00000 -0.00001 -0.00000 -0.00001 -3.12132 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14101 D102 0.00199 -0.00000 -0.00000 0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 -0.00000 0.00000 0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 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 0.000012 0.000004 NO Predicted change in Energy=-1.695704D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713797 2.562425 2 9 0 -3.569247 -1.143957 1.731353 3 9 0 -7.010175 -1.112386 -1.438992 4 8 0 -0.873667 0.291262 -1.258020 5 7 0 -2.131459 2.040654 0.731688 6 7 0 1.550470 -1.017450 0.229472 7 7 0 -1.824188 2.743501 -0.380969 8 7 0 -3.485725 3.761327 0.752638 9 7 0 8.661929 0.927569 -1.671004 10 6 0 -1.561456 -0.209442 -0.138603 11 6 0 -0.886587 -1.561877 0.255934 12 6 0 -1.438696 0.801548 1.026232 13 6 0 -3.038261 -0.457416 -0.476342 14 6 0 -0.805194 -2.513048 -0.941182 15 6 0 0.478581 -1.382902 0.865905 16 6 0 -3.968997 -0.908059 0.461433 17 6 0 -3.519367 -0.241670 -1.770110 18 6 0 2.652343 -0.968161 1.054878 19 6 0 -5.304113 -1.135603 0.170114 20 6 0 -4.850933 -0.455912 -2.113843 21 6 0 -3.122950 2.659234 1.391451 22 6 0 2.404348 -1.315422 2.360718 23 6 0 -5.722301 -0.899858 -1.131287 24 6 0 3.949163 -0.565486 0.491105 25 6 0 -2.666632 3.762963 -0.324947 26 6 0 5.113454 -0.519689 1.274027 27 6 0 4.034983 -0.215415 -0.865039 28 6 0 6.325588 -0.136977 0.724157 29 6 0 5.242166 0.168913 -1.426828 30 6 0 6.397469 0.210543 -0.633508 31 6 0 7.645513 0.605722 -1.205346 32 1 0 -1.526745 -2.011922 1.020657 33 1 0 -0.380791 1.026748 1.183413 34 1 0 -1.859958 0.400831 1.948003 35 1 0 -0.152250 -2.099667 -1.711247 36 1 0 -1.796761 -2.677397 -1.370572 37 1 0 -0.403622 -3.479061 -0.624239 38 1 0 -1.072802 1.246453 -1.314454 39 1 0 -2.815691 0.097133 -2.521985 40 1 0 -5.988984 -1.484008 0.933928 41 1 0 -5.210754 -0.284931 -3.122152 42 1 0 -3.536280 2.282159 2.316571 43 1 0 3.087457 -1.360531 3.196789 44 1 0 -2.681024 4.529533 -1.087699 45 1 0 5.079870 -0.785945 2.325176 46 1 0 3.137073 -0.249147 -1.471459 47 1 0 7.218667 -0.105743 1.339029 48 1 0 5.296494 0.437600 -2.476491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610606 4.273448 6.297596 0.000000 5 N 5.075409 3.634324 6.201241 2.932807 0.000000 6 N 2.562361 5.336961 8.722237 3.130782 4.812569 7 N 5.930090 4.755993 6.548416 2.772397 1.351449 8 N 7.155948 5.002666 6.401412 4.786120 2.189792 9 N 9.352613 12.863472 15.806015 9.565722 11.113466 10 C 3.861224 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392979 3.841130 12 C 3.672115 2.970090 6.386067 2.407791 1.449849 13 C 5.017566 2.372172 4.139056 2.420126 2.919243 14 C 3.916351 4.081279 6.380553 2.822983 5.029282 15 C 1.749924 4.146204 7.840102 3.023650 4.307095 16 C 5.229514 1.352089 3.591953 3.738444 3.484895 17 C 6.259356 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260727 9.980203 4.400953 5.660582 19 C 6.536790 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958779 3.844343 6.111222 4.205504 1.342007 22 C 1.711966 6.009105 10.154422 5.140242 5.872865 23 C 7.497863 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641945 11.141430 5.201263 6.619956 25 C 7.072228 5.396382 6.623933 4.017220 2.090271 26 C 4.702262 8.717119 12.437610 6.550918 7.703133 27 C 4.977247 8.088743 11.096374 4.950354 6.757544 28 C 6.077373 9.996811 13.545229 7.479418 8.732914 29 C 6.294724 9.451917 12.319162 6.119386 7.907779 30 C 6.767010 10.332602 13.496810 7.298352 8.829252 31 C 8.191564 11.724181 14.757902 8.525144 10.069772 32 H 2.767124 2.330293 6.076762 3.305078 4.107622 33 H 3.270270 3.895954 7.443228 2.597011 2.072897 34 H 3.416082 2.314082 6.347149 3.356093 2.059650 35 H 4.385224 4.943758 6.933973 2.538189 5.198795 36 H 4.784490 3.887812 5.443678 3.110902 5.176054 37 H 3.821730 4.585053 7.064809 3.852007 5.940642 38 H 5.207866 4.606869 6.389995 0.977358 2.436844 39 H 6.469664 4.494334 4.497723 2.325242 3.851212 40 H 6.938360 2.570340 2.609920 5.841463 5.229211 41 H 8.360996 5.195092 2.599159 4.755766 5.453668 42 H 5.866377 3.475894 6.139637 4.881689 2.131596 43 H 2.446067 6.819539 11.113695 6.185810 6.699393 44 H 8.005359 6.397225 7.120127 4.610693 3.131567 45 H 4.432917 8.676867 12.666677 7.031662 7.907727 46 H 4.909959 7.485548 10.183953 4.052609 6.152600 47 H 6.775319 10.844856 14.532401 8.508122 9.612531 48 H 7.118627 9.940253 12.447207 6.291023 8.248435 6 7 8 9 10 6 N 0.000000 7 N 5.089765 0.000000 8 N 6.962303 2.254271 0.000000 9 N 7.613656 10.720096 12.707074 0.000000 10 C 3.236114 2.974499 4.501570 10.399935 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588689 2.428991 3.609082 10.455314 1.547260 13 C 4.676351 3.424754 4.416832 11.842291 1.535094 14 C 3.025954 5.383632 7.030082 10.099352 2.553951 15 C 1.299056 4.887192 6.495510 8.873633 2.558866 16 C 5.525422 4.317840 4.703352 12.940522 2.577666 17 C 5.504853 3.703322 4.731742 12.237684 2.548779 18 C 1.377625 5.989776 7.754694 6.865810 4.444789 19 C 6.855858 5.240326 5.256025 14.237160 3.867889 20 C 6.839913 4.732894 5.278789 13.590716 3.844864 21 C 6.058800 2.198944 1.324499 12.298808 3.606748 22 C 2.315191 6.470875 7.940546 7.774517 4.816368 23 C 7.399911 5.388166 5.502553 14.509888 4.332982 24 C 2.454883 6.711295 8.606234 5.395748 5.557896 25 C 6.398724 1.323689 1.353553 11.755323 4.127486 26 C 3.746161 7.843360 9.620022 4.833161 6.829802 27 C 2.830905 6.581747 8.659816 4.833696 5.643392 28 C 4.880748 8.714202 10.557436 3.511202 7.934423 29 C 4.216564 7.593134 9.686671 3.511404 6.934836 30 C 5.074062 8.606701 10.592780 2.591969 7.985349 31 C 6.468612 9.742942 11.734394 1.163411 9.304338 32 H 3.329294 4.966596 6.102445 10.940509 2.143366 33 H 2.969599 2.734580 4.159820 9.483054 2.160987 34 H 4.073804 3.303558 3.919815 11.139334 2.194416 35 H 2.799436 5.293515 7.178721 9.319632 2.834082 36 H 4.064421 5.510554 6.986973 11.066627 2.768378 37 H 3.256812 6.387290 7.988640 10.134018 3.502403 38 H 3.793483 1.917584 4.052118 9.746476 1.934177 39 H 5.279789 3.545461 4.959679 11.539045 2.710647 40 H 7.586653 6.078348 5.814870 15.074834 4.730523 41 H 7.581828 5.306064 5.861905 14.000976 4.714302 42 H 6.412365 3.228129 2.153226 12.904727 4.016950 43 H 3.359316 7.332645 8.684124 7.746325 5.836286 44 H 7.099965 2.103223 2.150471 11.915409 4.961059 45 H 4.111233 8.212565 9.824458 5.633537 7.107022 46 H 2.449646 5.895696 8.055555 5.652301 4.884082 47 H 5.847289 9.635860 11.396582 3.494430 8.904195 48 H 4.844801 7.772548 9.929844 3.495001 7.274328 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814835 4.491105 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457498 5.915105 4.280829 2.221027 19 C 4.438874 4.407601 2.451923 4.834522 5.829651 20 C 4.749215 4.804648 2.442783 4.687744 6.175916 21 C 4.910040 2.533988 3.634464 6.129084 5.439310 22 C 3.914219 4.586001 6.197345 4.757943 2.438770 23 C 5.074129 5.089101 2.797995 5.178461 6.532462 24 C 4.942932 5.584278 7.054908 5.333700 3.585189 25 C 5.644457 3.479007 4.239413 6.575181 6.147391 26 C 6.174396 6.688627 8.337753 6.626540 4.732203 27 C 5.224117 5.879820 7.088049 5.358380 4.123977 28 C 7.366482 7.826633 9.445928 7.698515 5.979959 29 C 6.587029 7.145044 8.358301 6.633200 5.509673 30 C 7.549176 8.031781 9.460649 7.706554 6.310351 31 C 8.923595 9.356342 10.761261 9.011712 7.720726 32 H 1.094141 2.814853 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150203 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133912 35 H 2.167550 4.191156 3.542745 1.090972 2.748348 36 H 2.172171 4.239804 2.696162 1.092973 3.443070 37 H 2.164153 4.703090 4.011676 1.093112 2.718951 38 H 3.222966 2.410524 2.732880 3.787452 3.751568 39 H 3.767040 3.870679 2.131130 3.654324 4.951822 40 H 5.147834 5.092879 3.427757 5.607730 6.468713 41 H 5.633869 5.711213 3.427796 5.397230 7.034109 42 H 5.103303 2.873507 3.943813 6.408260 5.626386 43 H 4.947948 5.465525 7.199440 5.796882 3.498536 44 H 6.490811 4.462057 5.036967 7.289592 6.982590 45 H 6.362581 6.833673 8.594213 6.948810 4.863917 46 H 4.571323 5.317902 6.258466 4.576889 3.717022 47 H 8.305935 8.710393 10.422275 8.681983 6.876317 48 H 7.049436 7.600283 8.617992 6.949395 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648152 6.826299 0.000000 19 C 1.385344 2.783685 8.007249 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782368 4.309044 6.828271 4.544218 4.997713 22 C 6.662790 7.301171 1.373794 8.015701 8.567355 23 C 2.368734 2.386257 8.655556 1.387120 1.386284 24 C 7.925622 7.810050 1.470282 9.276377 9.178205 25 C 4.912534 4.341974 7.251134 5.585458 5.076438 26 C 9.126996 9.158038 2.511219 10.493983 10.524768 27 C 8.142665 7.608420 2.482822 9.441240 8.976462 28 C 10.326765 10.156549 3.780605 11.685639 11.535623 29 C 9.464192 8.777863 3.762844 10.745975 10.135732 30 C 10.483977 9.991997 4.273869 11.806140 11.364951 31 C 11.830745 11.211225 5.702409 13.138375 12.574323 32 H 2.737853 3.859108 4.307596 3.969869 4.826643 33 H 4.140044 4.492533 3.632641 5.471896 5.749118 34 H 2.893291 4.121992 4.799236 4.169379 5.116496 35 H 4.550607 3.846179 4.098475 5.568718 4.994160 36 H 3.347448 3.009945 5.347787 4.129450 3.849080 37 H 4.527763 4.636981 4.296857 5.489773 5.580048 38 H 4.022890 2.899623 4.939125 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867723 2.148174 40 H 2.152978 3.867071 8.657555 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715680 4.803225 7.103203 4.406088 5.371584 43 H 7.581586 8.340987 2.220599 8.923553 9.593705 44 H 5.798801 4.892125 7.953621 6.368395 5.533185 45 H 9.239613 9.540151 2.745860 10.611015 10.882769 46 H 7.393678 6.663141 2.671016 8.644894 8.016462 47 H 11.250676 11.179919 4.655730 12.619310 12.558670 48 H 9.812824 8.870162 4.630147 11.038675 10.193142 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078185 8.854899 0.000000 24 C 7.824591 2.538564 9.812297 0.000000 25 C 2.091044 7.662744 5.632867 7.947965 0.000000 26 C 8.829365 3.025449 11.106019 1.403794 9.023722 27 C 8.036875 3.778160 9.784884 1.403225 7.812224 28 C 9.876182 4.409443 12.213775 2.425971 9.857494 29 C 9.171672 4.960038 11.020398 2.426864 8.756736 30 C 10.036679 5.219097 12.180706 2.803780 9.740268 31 C 11.265880 6.624003 13.452535 4.232337 10.820518 32 H 4.950258 4.211220 4.844609 5.688424 6.038152 33 H 3.198082 3.824763 6.131997 4.665082 3.871317 34 H 2.646750 4.615210 5.107986 6.066481 4.137748 35 H 6.410845 4.871565 5.727247 4.901597 6.527969 36 H 6.153631 5.781594 4.315874 6.398566 6.582419 37 H 7.009737 4.634221 5.932768 5.355338 7.593267 38 H 3.677088 5.671038 5.124260 5.635893 3.138828 39 H 4.687616 7.285940 3.372894 7.435121 4.276389 40 H 5.058649 8.515409 2.162745 9.990322 6.336678 41 H 5.779243 9.439999 2.145544 9.850808 5.539166 42 H 1.081145 6.945186 5.176065 8.214211 3.150664 43 H 7.614913 1.080595 9.826306 2.948789 8.471266 44 H 3.136799 8.480337 6.223307 8.509479 1.081494 45 H 8.945801 2.727641 11.342267 2.165853 9.366110 46 H 7.472806 4.044677 8.889750 2.147374 7.148043 47 H 10.704994 5.068021 13.198550 3.408812 10.744991 48 H 9.528047 5.902218 11.180886 3.410001 8.893737 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078519 7.520930 8.394569 33 H 5.708450 5.023762 6.822074 6.258345 7.064856 34 H 7.066121 6.560739 8.293986 7.866603 8.653641 35 H 6.255864 4.668983 7.193452 5.858932 7.028330 36 H 7.707184 6.350289 8.764370 7.592835 8.719453 37 H 6.542127 5.514580 7.633477 6.769549 7.737448 38 H 6.934641 5.331839 7.797820 6.407226 7.572433 39 H 8.812578 7.055133 9.703362 8.132256 9.405399 40 H 11.149426 10.262823 12.389802 11.595001 12.599705 41 H 11.223671 9.517513 12.161546 10.599229 11.882327 42 H 9.151784 8.583970 10.278349 9.774455 10.567588 43 H 2.916966 4.325222 4.253997 5.325393 5.300531 44 H 9.582603 8.226109 10.304282 9.050247 10.063747 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384806 3.251648 0.000000 34 H 10.016963 2.606218 1.778850 0.000000 35 H 8.269231 3.059450 4.266821 4.749617 0.000000 36 H 9.998135 2.496746 4.716832 4.526855 1.776020 37 H 9.044982 2.473780 4.854941 4.877592 1.774120 38 H 8.742508 4.034330 2.601248 3.460971 3.493048 39 H 10.555993 4.319700 4.530221 4.581097 3.546427 40 H 13.958616 4.494195 6.149632 4.650788 6.437658 41 H 13.028853 5.806659 6.602041 6.115929 5.556292 42 H 11.842585 4.914952 3.580114 2.546624 6.846560 43 H 6.634818 5.143027 4.667068 5.398034 5.927128 44 H 11.047511 6.969086 4.766396 5.189974 7.122486 45 H 4.580813 6.844863 5.865858 7.050667 6.737482 46 H 4.596481 5.573977 4.588205 6.089788 3.781742 47 H 2.676233 8.956401 7.684953 9.113116 8.222551 48 H 2.676185 8.049024 6.780380 8.413816 6.059054 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990472 4.822311 0.000000 39 H 3.172064 4.712609 2.411790 0.000000 40 H 4.930480 6.132242 6.056359 4.951074 0.000000 41 H 4.521867 6.288924 4.768182 2.498500 4.300606 42 H 6.420136 7.187042 4.508409 5.357724 4.702284 43 H 6.815461 5.592500 6.667490 8.347234 9.355082 44 H 7.266484 8.339001 3.662842 4.660631 7.154876 45 H 8.032696 6.783849 7.431885 9.306701 11.177763 46 H 5.499936 4.866893 4.470405 6.054661 9.518177 47 H 9.758754 8.563468 8.810100 10.753461 13.285547 48 H 7.825632 7.159775 6.524761 8.119454 11.945105 41 42 43 44 45 41 H 0.000000 42 H 6.242878 0.000000 43 H 10.485525 7.610378 0.000000 44 H 5.806685 4.167878 9.291128 0.000000 45 H 11.654242 9.146113 2.249348 10.006673 0.000000 46 H 8.509542 8.080243 4.798976 7.538788 4.298494 47 H 13.206996 11.060133 4.700283 11.197262 2.451451 48 H 10.551833 10.217325 6.348167 9.072677 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741425 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2523378199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1312 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1882. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3144 592. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000420 -0.000003143 -0.000002068 2 9 0.000000299 -0.000002304 -0.000000795 3 9 -0.000000160 0.000001432 -0.000000237 4 8 -0.000000214 0.000001527 0.000000651 5 7 0.000000089 -0.000001000 0.000002852 6 7 -0.000000005 -0.000000238 -0.000001282 7 7 -0.000000200 0.000000390 0.000003801 8 7 -0.000000053 -0.000001076 0.000005214 9 7 -0.000000209 0.000002428 -0.000000038 10 6 -0.000000002 0.000000096 0.000000037 11 6 0.000000169 -0.000000422 -0.000001668 12 6 0.000000124 -0.000001355 0.000001306 13 6 -0.000000022 0.000000413 0.000000062 14 6 -0.000000037 0.000001104 -0.000002829 15 6 0.000000193 -0.000001034 -0.000001731 16 6 0.000000149 -0.000000781 -0.000000401 17 6 -0.000000285 0.000002011 0.000000286 18 6 0.000000228 -0.000001216 -0.000001533 19 6 0.000000036 -0.000000470 -0.000000543 20 6 -0.000000267 0.000002359 0.000000265 21 6 0.000000030 -0.000001852 0.000003828 22 6 0.000000391 -0.000002799 -0.000001813 23 6 -0.000000129 0.000001095 -0.000000148 24 6 0.000000077 -0.000000446 -0.000001173 25 6 -0.000000203 0.000000190 0.000005138 26 6 0.000000285 -0.000001351 -0.000001259 27 6 -0.000000068 0.000001228 -0.000000746 28 6 0.000000160 -0.000000583 -0.000001215 29 6 -0.000000033 0.000001981 -0.000000329 30 6 0.000000019 0.000001065 -0.000000600 31 6 -0.000000597 0.000001679 -0.000000073 32 1 0.000000218 -0.000001336 -0.000002134 33 1 0.000000121 -0.000001500 0.000001428 34 1 0.000000250 -0.000002510 0.000000903 35 1 -0.000000159 0.000002069 -0.000002445 36 1 -0.000000091 0.000001573 -0.000002921 37 1 0.000000066 0.000000716 -0.000004106 38 1 -0.000000242 0.000001526 0.000001788 39 1 -0.000000380 0.000002955 0.000000653 40 1 0.000000205 -0.000001443 -0.000000833 41 1 -0.000000435 0.000003578 0.000000540 42 1 0.000000216 -0.000003057 0.000003469 43 1 0.000000519 -0.000003811 -0.000002009 44 1 -0.000000361 0.000001194 0.000006081 45 1 0.000000356 -0.000002677 -0.000001582 46 1 -0.000000231 0.000001924 -0.000000652 47 1 0.000000161 -0.000001370 -0.000001070 48 1 -0.000000402 0.000003240 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000040 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= 3.87D-11 DEPred=-1.70D-12 R=-2.28D+01 Trust test=-2.28D+01 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.14526488D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65840 0.34160 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 -0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 -0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 0.00000 -0.00000 0.00000 0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 0.00000 -0.00000 1.79182 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 -0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 -0.00000 0.00000 0.00000 1.90526 A27 2.14809 -0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 -0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 -0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 0.00000 -0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 0.00000 -0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 -0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72555 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 -0.00000 -0.00000 1.10596 D12 -3.11945 -0.00000 -0.00000 -0.00000 -0.00000 -3.11946 D13 2.12778 -0.00000 -0.00000 -0.00000 -0.00001 2.12777 D14 -2.06823 -0.00000 -0.00000 -0.00000 -0.00001 -2.06823 D15 -0.01046 -0.00000 -0.00000 -0.00000 -0.00001 -0.01047 D16 -0.00372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 -0.00000 -0.00000 -0.00001 -0.00001 1.24659 D32 -2.98885 -0.00000 -0.00000 -0.00001 -0.00001 -2.98886 D33 -2.99464 -0.00000 -0.00000 -0.00001 -0.00001 -2.99464 D34 -0.82350 -0.00000 -0.00000 -0.00001 -0.00001 -0.82351 D35 1.22424 -0.00000 -0.00000 -0.00001 -0.00001 1.22423 D36 1.17167 -0.00000 -0.00000 -0.00001 -0.00001 1.17166 D37 -2.94038 -0.00000 -0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89264 -0.00000 -0.00000 -0.00001 -0.00001 -0.89265 D39 1.15748 -0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 -0.00000 -0.00000 -2.01310 D52 -0.98932 -0.00000 -0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 -0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 -0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 -0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 -0.00000 -0.00001 -0.00001 1.92717 D64 -1.24574 -0.00000 -0.00000 -0.00001 -0.00002 -1.24576 D65 -2.17266 0.00000 -0.00000 -0.00001 -0.00001 -2.17267 D66 0.93759 -0.00000 -0.00000 -0.00001 -0.00002 0.93758 D67 -0.11051 -0.00000 -0.00000 -0.00001 -0.00001 -0.11053 D68 2.99974 -0.00000 -0.00000 -0.00001 -0.00002 2.99972 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 -0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12052 0.00000 0.00000 0.00000 0.00001 -3.12051 D90 0.02139 0.00000 0.00000 0.00000 0.00001 0.02140 D91 0.01995 0.00000 0.00000 0.00000 0.00001 0.01996 D92 -3.12132 0.00000 0.00000 0.00000 0.00000 -3.12131 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 0.00000 -0.00000 0.00000 0.00000 3.14086 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 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 0.000023 0.000004 NO Predicted change in Energy=-4.991328D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751644 -1.713757 2.562435 2 9 0 -3.569253 -1.143971 1.731344 3 9 0 -7.010163 -1.112408 -1.439020 4 8 0 -0.873665 0.291284 -1.258005 5 7 0 -2.131483 2.040658 0.731703 6 7 0 1.550475 -1.017440 0.229474 7 7 0 -1.824208 2.743513 -0.380947 8 7 0 -3.485765 3.761317 0.752650 9 7 0 8.661946 0.927511 -1.671027 10 6 0 -1.561457 -0.209431 -0.138594 11 6 0 -0.886583 -1.561862 0.255941 12 6 0 -1.438712 0.801556 1.026246 13 6 0 -3.038259 -0.457412 -0.476343 14 6 0 -0.805186 -2.513032 -0.941177 15 6 0 0.478586 -1.382882 0.865911 16 6 0 -3.968997 -0.908069 0.461423 17 6 0 -3.519360 -0.241662 -1.770113 18 6 0 2.652348 -0.968145 1.054880 19 6 0 -5.304109 -1.135622 0.170096 20 6 0 -4.850922 -0.455912 -2.113854 21 6 0 -3.122986 2.659224 1.391460 22 6 0 2.404352 -1.315388 2.360725 23 6 0 -5.722292 -0.899872 -1.131307 24 6 0 3.949170 -0.565484 0.491102 25 6 0 -2.666663 3.762966 -0.324927 26 6 0 5.113463 -0.519691 1.274022 27 6 0 4.034992 -0.215425 -0.865045 28 6 0 6.325600 -0.136994 0.724147 29 6 0 5.242178 0.168888 -1.426840 30 6 0 6.397482 0.210514 -0.633521 31 6 0 7.645528 0.605677 -1.205364 32 1 0 -1.526739 -2.011911 1.020663 33 1 0 -0.380809 1.026763 1.183434 34 1 0 -1.859976 0.400831 1.948013 35 1 0 -0.152246 -2.099646 -1.711243 36 1 0 -1.796752 -2.677387 -1.370565 37 1 0 -0.403606 -3.479043 -0.624236 38 1 0 -1.072806 1.246474 -1.314435 39 1 0 -2.815682 0.097152 -2.521982 40 1 0 -5.988982 -1.484037 0.933904 41 1 0 -5.210739 -0.284928 -3.122165 42 1 0 -3.536321 2.282140 2.316574 43 1 0 3.087459 -1.360488 3.196796 44 1 0 -2.681055 4.529541 -1.087676 45 1 0 5.079879 -0.785939 2.325173 46 1 0 3.137081 -0.249156 -1.471464 47 1 0 7.218680 -0.105763 1.339017 48 1 0 5.296506 0.437564 -2.476504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753223 4.678896 0.000000 4 O 4.610595 4.273448 6.297597 0.000000 5 N 5.075394 3.634326 6.201241 2.932806 0.000000 6 N 2.562361 5.336969 8.722237 3.130784 4.812588 7 N 5.930073 4.755995 6.548418 2.772398 1.351449 8 N 7.155934 5.002665 6.401405 4.786118 2.189792 9 N 9.352613 12.863491 15.806015 9.565734 11.113520 10 C 3.861217 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090011 6.369705 2.392980 3.841130 12 C 3.672102 2.970091 6.386068 2.407791 1.449849 13 C 5.017564 2.372172 4.139056 2.420126 2.919242 14 C 3.916358 4.081270 6.380544 2.822987 5.029283 15 C 1.749924 4.146209 7.840103 3.023645 4.307098 16 C 5.229516 1.352089 3.591953 3.738444 3.484896 17 C 6.259354 3.616193 3.612967 2.746996 3.659819 18 C 2.537978 6.260738 9.980204 4.400951 5.660598 19 C 6.536794 2.333944 2.345295 4.868713 4.524347 20 C 7.405309 4.111162 2.355570 4.136345 4.661052 21 C 5.958767 3.844341 6.111216 4.205502 1.342007 22 C 1.711966 6.009114 10.154425 5.140233 5.872866 23 C 7.497866 3.590255 1.341071 4.994406 5.001143 24 C 3.979086 7.641959 11.141431 5.201266 6.619985 25 C 7.072212 5.396383 6.623932 4.017219 2.090271 26 C 4.702262 8.717134 12.437613 6.550920 7.703164 27 C 4.977247 8.088756 11.096372 4.950363 6.757583 28 C 6.077374 9.996828 13.545232 7.479423 8.732954 29 C 6.294724 9.451932 12.319160 6.119397 7.907825 30 C 6.767011 10.332619 13.496810 7.298361 8.829298 31 C 8.191564 11.724198 14.757902 8.525155 10.069823 32 H 2.767126 2.330290 6.076766 3.305078 4.107618 33 H 3.270251 3.895955 7.443229 2.597010 2.072897 34 H 3.416073 2.314084 6.347150 3.356093 2.059650 35 H 4.385231 4.943750 6.933958 2.538192 5.198796 36 H 4.784496 3.887798 5.443666 3.110911 5.176053 37 H 3.821742 4.585046 7.064802 3.852010 5.940642 38 H 5.207851 4.606869 6.389997 0.977358 2.436844 39 H 6.469660 4.494334 4.497723 2.325243 3.851209 40 H 6.938367 2.570340 2.609920 5.841463 5.229212 41 H 8.360995 5.195092 2.599159 4.755767 5.453665 42 H 5.866369 3.475890 6.139627 4.881686 2.131596 43 H 2.446067 6.819549 11.113699 6.185799 6.699390 44 H 8.005342 6.397226 7.120127 4.610693 3.131566 45 H 4.432917 8.676883 12.666682 7.031661 7.907751 46 H 4.909960 7.485559 10.183949 4.052620 6.152638 47 H 6.775319 10.844874 14.532405 8.508126 9.612569 48 H 7.118628 9.940268 12.447204 6.291037 8.248486 6 7 8 9 10 6 N 0.000000 7 N 5.089781 0.000000 8 N 6.962323 2.254271 0.000000 9 N 7.613656 10.720149 12.707146 0.000000 10 C 3.236121 2.974500 4.501568 10.399951 0.000000 11 C 2.497268 4.452081 5.944637 10.054083 1.562109 12 C 3.588708 2.428991 3.609082 10.455354 1.547260 13 C 4.676355 3.424755 4.416827 11.842301 1.535094 14 C 3.025947 5.383636 7.030079 10.099337 2.553951 15 C 1.299056 4.887192 6.495513 8.873633 2.558866 16 C 5.525426 4.317842 4.703348 12.940534 2.577666 17 C 5.504852 3.703322 4.731734 12.237688 2.548779 18 C 1.377625 5.989788 7.754714 6.865810 4.444793 19 C 6.855860 5.240329 5.256020 14.237168 3.867889 20 C 6.839911 4.732895 5.278780 13.590716 3.844864 21 C 6.058821 2.198944 1.324499 12.298874 3.606746 22 C 2.315191 6.470870 7.940549 7.774516 4.816366 23 C 7.399911 5.388168 5.502547 14.509891 4.332982 24 C 2.454883 6.711321 8.606270 5.395748 5.557905 25 C 6.398741 1.323689 1.353553 11.755389 4.127485 26 C 3.746161 7.843386 9.620062 4.833160 6.829811 27 C 2.830905 6.581785 8.659862 4.833696 5.643405 28 C 4.880749 8.714237 10.557487 3.511202 7.934434 29 C 4.216564 7.593181 9.686729 3.511404 6.934850 30 C 5.074062 8.606745 10.592839 2.591969 7.985363 31 C 6.468612 9.742992 11.734461 1.163411 9.304352 32 H 3.329294 4.966594 6.102440 10.940507 2.143366 33 H 2.969623 2.734579 4.159822 9.483102 2.160987 34 H 4.073824 3.303558 3.919815 11.139376 2.194416 35 H 2.799430 5.293518 7.178719 9.319618 2.834081 36 H 4.064416 5.510559 6.986968 11.066613 2.768380 37 H 3.256799 6.387292 7.988637 10.133988 3.502404 38 H 3.793490 1.917585 4.052117 9.746502 1.934177 39 H 5.279787 3.545460 4.959670 11.539046 2.710647 40 H 7.586656 6.078351 5.814867 15.074844 4.730523 41 H 7.581825 5.306065 5.861896 14.000971 4.714302 42 H 6.412387 3.228129 2.153226 12.904794 4.016947 43 H 3.359316 7.332636 8.684124 7.746325 5.836282 44 H 7.099981 2.103223 2.150471 11.915477 4.961059 45 H 4.111233 8.212583 9.824491 5.633536 7.107029 46 H 2.449647 5.895735 8.055599 5.652301 4.884095 47 H 5.847289 9.635895 11.396634 3.494429 8.904206 48 H 4.844802 7.772601 9.929907 3.495001 7.274344 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531156 3.906226 3.070547 0.000000 15 C 1.505915 2.910928 3.876382 2.488147 0.000000 16 C 3.157681 3.105509 1.395984 3.814826 4.491108 17 C 3.574820 3.638272 1.397084 3.634968 4.922862 18 C 3.676253 4.457514 5.915108 4.280825 2.221027 19 C 4.438873 4.407601 2.451923 4.834511 5.829653 20 C 4.749215 4.804647 2.442783 4.687739 6.175915 21 C 4.910038 2.533987 3.634458 6.129080 5.439314 22 C 3.914219 4.586003 6.197346 4.757944 2.438770 23 C 5.074128 5.089101 2.797996 5.178453 6.532462 24 C 4.942932 5.584304 7.054913 5.333691 3.585189 25 C 5.644457 3.479006 4.239411 6.575182 6.147392 26 C 6.174396 6.688653 8.337760 6.626532 4.732203 27 C 5.224117 5.879852 7.088056 5.358369 4.123978 28 C 7.366481 7.826665 9.445936 7.698504 5.979960 29 C 6.587029 7.145081 8.358309 6.633186 5.509673 30 C 7.549176 8.031817 9.460658 7.706541 6.310352 31 C 8.923595 9.356381 10.761270 9.011698 7.720726 32 H 1.094141 2.814849 2.634804 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150207 2.577938 34 H 2.768170 1.089816 2.828858 4.236815 3.133918 35 H 2.167550 4.191159 3.542737 1.090972 2.748349 36 H 2.172171 4.239804 2.696157 1.092973 3.443070 37 H 2.164153 4.703090 4.011673 1.093112 2.718950 38 H 3.222967 2.410524 2.732880 3.787457 3.751565 39 H 3.767042 3.870678 2.131131 3.654326 4.951819 40 H 5.147832 5.092879 3.427757 5.607719 6.468716 41 H 5.633869 5.711212 3.427796 5.397226 7.034107 42 H 5.103301 2.873507 3.943805 6.408254 5.626391 43 H 4.947948 5.465523 7.199440 5.796884 3.498536 44 H 6.490811 4.462057 5.036966 7.289594 6.982591 45 H 6.362581 6.833694 8.594218 6.948804 4.863917 46 H 4.571323 5.317935 6.258472 4.576877 3.717022 47 H 8.305935 8.710424 10.422283 8.681972 6.876317 48 H 7.049436 7.600322 8.618001 6.949380 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648159 6.826298 0.000000 19 C 1.385344 2.783685 8.007253 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782364 4.309036 6.828292 4.544214 4.997706 22 C 6.662794 7.301169 1.373794 8.015706 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925630 7.810051 1.470282 9.276383 9.178204 25 C 4.912534 4.341970 7.251149 5.585457 5.076434 26 C 9.127006 9.158040 2.511219 10.493991 10.524768 27 C 8.142673 7.608421 2.482822 9.441244 8.976460 28 C 10.326777 10.156551 3.780605 11.685648 11.535624 29 C 9.464201 8.777865 3.762844 10.745981 10.135730 30 C 10.483988 9.991999 4.273869 11.806147 11.364950 31 C 11.830756 11.211228 5.702408 13.138383 12.574323 32 H 2.737854 3.859113 4.307596 3.969871 4.826647 33 H 4.140044 4.492532 3.632661 5.471896 5.749117 34 H 2.893292 4.121991 4.799255 4.169380 5.116496 35 H 4.550596 3.846170 4.098473 5.568705 4.994148 36 H 3.347435 3.009946 5.347783 4.129435 3.849076 37 H 4.527757 4.636980 4.296847 5.489765 5.580045 38 H 4.022891 2.899624 4.939126 5.077612 4.220350 39 H 3.352806 1.084095 6.620284 3.867723 2.148173 40 H 2.152978 3.867071 8.657561 1.083442 3.411898 41 H 3.843479 2.165798 8.929873 3.401673 1.084156 42 H 3.715673 4.803215 7.103228 4.406080 5.371573 43 H 7.581591 8.340984 2.220599 8.923559 9.593704 44 H 5.798802 4.892122 7.953633 6.368396 5.533183 45 H 9.239623 9.540152 2.745860 10.611024 10.882770 46 H 7.393684 6.663141 2.671016 8.644897 8.016459 47 H 11.250688 11.179922 4.655730 12.619320 12.558671 48 H 9.812833 8.870165 4.630147 11.038680 10.193140 21 22 23 24 25 21 C 0.000000 22 C 6.876662 0.000000 23 C 5.078179 8.854901 0.000000 24 C 7.824627 2.538564 9.812299 0.000000 25 C 2.091044 7.662741 5.632866 7.947996 0.000000 26 C 8.829405 3.025449 11.106023 1.403795 9.023755 27 C 8.036920 3.778161 9.784884 1.403225 7.812266 28 C 9.876231 4.409443 12.213779 2.425971 9.857537 29 C 9.171726 4.960038 11.020398 2.426864 8.756790 30 C 10.036734 5.219097 12.180709 2.803780 9.740321 31 C 11.265942 6.624002 13.452538 4.232337 10.820578 32 H 4.950252 4.211221 4.844613 5.688424 6.038149 33 H 3.198084 3.824762 6.131997 4.665115 3.871317 34 H 2.646750 4.615217 5.107986 6.066509 4.137748 35 H 6.410843 4.871568 5.727233 4.901590 6.527969 36 H 6.153625 5.781595 4.315863 6.398559 6.582420 37 H 7.009734 4.634222 5.932762 5.355321 7.593267 38 H 3.677087 5.671029 5.124262 5.635903 3.138827 39 H 4.687609 7.285935 3.372894 7.435119 4.276383 40 H 5.058645 8.515416 2.162745 9.990330 6.336679 41 H 5.779234 9.439996 2.145544 9.850804 5.539161 42 H 1.081145 6.945196 5.176056 8.214249 3.150664 43 H 7.614916 1.080595 9.826310 2.948789 8.471260 44 H 3.136799 8.480332 6.223307 8.509507 1.081494 45 H 8.945835 2.727641 11.342272 2.165852 9.366134 46 H 7.472848 4.044677 8.889749 2.147374 7.148085 47 H 10.705044 5.068021 13.198555 3.408812 10.745035 48 H 9.528104 5.902218 11.180886 3.410001 8.893797 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403278 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141344 8.078519 7.520929 8.394568 33 H 5.708481 5.023803 6.822111 6.258391 7.064900 34 H 7.066150 6.560771 8.294020 7.866639 8.653678 35 H 6.255858 4.668972 7.193443 5.858919 7.028318 36 H 7.707176 6.350279 8.764361 7.592824 8.719442 37 H 6.542110 5.514557 7.633455 6.769522 7.737422 38 H 6.934650 5.331857 7.797834 6.407249 7.572454 39 H 8.812576 7.055132 9.703361 8.132256 9.405399 40 H 11.149437 10.262829 12.389813 11.595008 12.599715 41 H 11.223668 9.517508 12.161542 10.599223 11.882323 42 H 9.151827 8.584015 10.278401 9.774509 10.567645 43 H 2.916966 4.325222 4.253997 5.325393 5.300531 44 H 9.582634 8.226151 10.304324 9.050301 10.063800 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397595 47 H 2.146508 3.873730 1.084726 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794766 0.000000 33 H 8.384853 3.251644 0.000000 34 H 10.017003 2.606213 1.778850 0.000000 35 H 8.269217 3.059450 4.266829 4.749619 0.000000 36 H 9.998122 2.496745 4.716835 4.526852 1.776020 37 H 9.044954 2.473782 4.854943 4.877591 1.774119 38 H 8.742532 4.034329 2.601247 3.460971 3.493051 39 H 10.555993 4.319705 4.530220 4.581097 3.546422 40 H 13.958626 4.494196 6.149633 4.650789 6.437644 41 H 13.028848 5.806664 6.602040 6.115928 5.556281 42 H 11.842648 4.914945 3.580116 2.546624 6.846556 43 H 6.634818 5.143027 4.667063 5.398038 5.927132 44 H 11.047573 6.969084 4.766396 5.189973 7.122488 45 H 4.580812 6.844863 5.865881 7.050692 6.737477 46 H 4.596481 5.573977 4.588246 6.089818 3.781730 47 H 2.676232 8.956400 7.684989 9.113150 8.222542 48 H 2.676184 8.049023 6.780428 8.413854 6.059039 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990481 4.822314 0.000000 39 H 3.172073 4.712612 2.411790 0.000000 40 H 4.930462 6.132233 6.056361 4.951074 0.000000 41 H 4.521866 6.288922 4.768183 2.498499 4.300606 42 H 6.420125 7.187036 4.508408 5.357716 4.702277 43 H 6.815463 5.592504 6.667478 8.347228 9.355091 44 H 7.266487 8.339002 3.662842 4.660626 7.154878 45 H 8.032690 6.783835 7.431889 9.306699 11.177775 46 H 5.499927 4.866870 4.470427 6.054660 9.518180 47 H 9.758744 8.563446 8.810113 10.753460 13.285559 48 H 7.825620 7.159747 6.524789 8.119455 11.945111 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.485523 7.610387 0.000000 44 H 5.806682 4.167878 9.291119 0.000000 45 H 11.654240 9.146151 2.249349 10.006695 0.000000 46 H 8.509535 8.080284 4.798976 7.538829 4.298494 47 H 13.206994 11.060187 4.700283 11.197304 2.451451 48 H 10.551827 10.217382 6.348166 9.072739 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741428 0.0622861 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2517044997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1884. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1345 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1884. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000490 -0.000003119 -0.000002160 2 9 0.000000297 -0.000002312 -0.000000769 3 9 -0.000000181 0.000001426 -0.000000229 4 8 -0.000000183 0.000001433 0.000000563 5 7 -0.000000059 -0.000001052 0.000003046 6 7 0.000000162 -0.000000236 -0.000001447 7 7 -0.000000161 0.000000323 0.000003704 8 7 -0.000000068 -0.000001132 0.000005272 9 7 -0.000000327 0.000002413 0.000000013 10 6 -0.000000027 0.000000047 0.000000123 11 6 0.000000026 -0.000000329 -0.000001682 12 6 0.000000108 -0.000001340 0.000001313 13 6 -0.000000100 0.000000437 -0.000000086 14 6 -0.000000024 0.000001082 -0.000002880 15 6 0.000000151 -0.000001117 -0.000001555 16 6 0.000000065 -0.000000761 -0.000000434 17 6 -0.000000187 0.000001973 0.000000403 18 6 0.000000147 -0.000001196 -0.000001368 19 6 0.000000137 -0.000000465 -0.000000460 20 6 -0.000000322 0.000002353 0.000000260 21 6 0.000000146 -0.000001885 0.000003827 22 6 0.000000421 -0.000002850 -0.000001867 23 6 -0.000000108 0.000001135 -0.000000180 24 6 0.000000113 -0.000000462 -0.000001116 25 6 -0.000000235 0.000000332 0.000005128 26 6 0.000000166 -0.000001380 -0.000001255 27 6 -0.000000157 0.000001223 -0.000000774 28 6 0.000000064 -0.000000675 -0.000000786 29 6 -0.000000341 0.000001947 -0.000000520 30 6 -0.000000149 0.000001032 -0.000000555 31 6 0.000000041 0.000001860 -0.000000361 32 1 0.000000262 -0.000001356 -0.000002140 33 1 0.000000127 -0.000001485 0.000001444 34 1 0.000000276 -0.000002491 0.000000860 35 1 -0.000000152 0.000002074 -0.000002446 36 1 -0.000000068 0.000001587 -0.000002901 37 1 0.000000060 0.000000733 -0.000004096 38 1 -0.000000248 0.000001564 0.000001803 39 1 -0.000000367 0.000002940 0.000000643 40 1 0.000000192 -0.000001435 -0.000000839 41 1 -0.000000451 0.000003584 0.000000505 42 1 0.000000259 -0.000003003 0.000003395 43 1 0.000000524 -0.000003822 -0.000002007 44 1 -0.000000358 0.000001196 0.000006055 45 1 0.000000391 -0.000002641 -0.000001595 46 1 -0.000000190 0.000001926 -0.000000639 47 1 0.000000217 -0.000001343 -0.000001054 48 1 -0.000000377 0.000003266 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006055 RMS 0.000001643 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 0.000000033 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= -1.23D-11 DEPred=-4.99D-12 R= 2.46D+00 Trust test= 2.46D+00 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.57280072D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621607D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 -0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 -0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72555 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10596 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11946 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12777 0.00000 0.00000 0.00001 0.00001 2.12778 D14 -2.06823 0.00000 0.00000 0.00001 0.00001 -2.06823 D15 -0.01047 0.00000 0.00000 0.00001 0.00001 -0.01046 D16 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00001 0.00001 -0.92453 D31 1.24659 0.00000 0.00000 0.00001 0.00001 1.24660 D32 -2.98886 0.00000 0.00000 0.00001 0.00001 -2.98885 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82351 0.00000 0.00000 0.00001 0.00001 -0.82350 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22424 D36 1.17166 0.00000 0.00000 0.00001 0.00001 1.17167 D37 -2.94039 0.00000 0.00000 0.00001 0.00001 -2.94038 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89264 D39 1.15748 0.00000 0.00000 -0.00000 -0.00000 1.15747 D40 -0.92715 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D51 -2.01310 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92717 0.00000 0.00000 0.00002 0.00002 1.92719 D64 -1.24576 0.00000 0.00000 0.00002 0.00002 -1.24574 D65 -2.17267 0.00000 0.00000 0.00002 0.00002 -2.17266 D66 0.93758 0.00000 0.00000 0.00002 0.00002 0.93760 D67 -0.11053 0.00000 0.00000 0.00002 0.00002 -0.11051 D68 2.99972 0.00000 0.00000 0.00002 0.00002 2.99974 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12051 -0.00000 0.00000 -0.00002 -0.00002 -3.12053 D90 0.02140 -0.00000 0.00000 -0.00002 -0.00002 0.02138 D91 0.01996 -0.00000 0.00000 -0.00002 -0.00002 0.01994 D92 -3.12131 0.00000 0.00000 -0.00001 -0.00001 -3.12133 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00215 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 -0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 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 0.000027 0.000004 NO Predicted change in Energy=-5.381087D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751641 -1.713804 2.562422 2 9 0 -3.569246 -1.143957 1.731353 3 9 0 -7.010178 -1.112382 -1.438988 4 8 0 -0.873667 0.291260 -1.258022 5 7 0 -2.131456 2.040653 0.731688 6 7 0 1.550469 -1.017452 0.229470 7 7 0 -1.824185 2.743500 -0.380970 8 7 0 -3.485718 3.761329 0.752641 9 7 0 8.661927 0.927577 -1.671000 10 6 0 -1.561456 -0.209444 -0.138604 11 6 0 -0.886588 -1.561879 0.255932 12 6 0 -1.438694 0.801546 1.026230 13 6 0 -3.038262 -0.457416 -0.476342 14 6 0 -0.805196 -2.513050 -0.941186 15 6 0 0.478581 -1.382906 0.865903 16 6 0 -3.968997 -0.908059 0.461434 17 6 0 -3.519369 -0.241670 -1.770110 18 6 0 2.652342 -0.968163 1.054877 19 6 0 -5.304113 -1.135601 0.170116 20 6 0 -4.850936 -0.455910 -2.113841 21 6 0 -3.122944 2.659235 1.391453 22 6 0 2.404348 -1.315428 2.360716 23 6 0 -5.722303 -0.899855 -1.131285 24 6 0 3.949161 -0.565486 0.491105 25 6 0 -2.666627 3.762963 -0.324946 26 6 0 5.113450 -0.519678 1.274030 27 6 0 4.034984 -0.215423 -0.865041 28 6 0 6.325585 -0.136965 0.724161 29 6 0 5.242167 0.168906 -1.426830 30 6 0 6.397467 0.210547 -0.633506 31 6 0 7.645511 0.605727 -1.205343 32 1 0 -1.526746 -2.011925 1.020654 33 1 0 -0.380788 1.026745 1.183411 34 1 0 -1.859955 0.400829 1.948002 35 1 0 -0.152251 -2.099669 -1.711250 36 1 0 -1.796762 -2.677397 -1.370576 37 1 0 -0.403624 -3.479063 -0.624244 38 1 0 -1.072802 1.246451 -1.314456 39 1 0 -2.815693 0.097133 -2.521985 40 1 0 -5.988984 -1.484005 0.933931 41 1 0 -5.210757 -0.284928 -3.122150 42 1 0 -3.536273 2.282161 2.316574 43 1 0 3.087456 -1.360538 3.196787 44 1 0 -2.681019 4.529533 -1.087698 45 1 0 5.079864 -0.785927 2.325181 46 1 0 3.137076 -0.249163 -1.471463 47 1 0 7.218661 -0.105722 1.339036 48 1 0 5.296496 0.437586 -2.476494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753218 4.678896 0.000000 4 O 4.610608 4.273448 6.297596 0.000000 5 N 5.075410 3.634325 6.201241 2.932807 0.000000 6 N 2.562361 5.336960 8.722238 3.130782 4.812567 7 N 5.930092 4.755992 6.548415 2.772397 1.351449 8 N 7.155948 5.002668 6.401414 4.786121 2.189792 9 N 9.352613 12.863470 15.806016 9.565721 11.113459 10 C 3.861225 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369706 2.392979 3.841130 12 C 3.672116 2.970090 6.386067 2.407791 1.449849 13 C 5.017566 2.372172 4.139056 2.420126 2.919244 14 C 3.916351 4.081281 6.380555 2.822982 5.029282 15 C 1.749924 4.146204 7.840102 3.023651 4.307094 16 C 5.229513 1.352089 3.591953 3.738444 3.484896 17 C 6.259356 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260725 9.980203 4.400954 5.660578 19 C 6.536789 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958779 3.844344 6.111225 4.205505 1.342007 22 C 1.711966 6.009104 10.154421 5.140243 5.872864 23 C 7.497862 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641943 11.141430 5.201263 6.619951 25 C 7.072229 5.396383 6.623934 4.017220 2.090271 26 C 4.702261 8.717115 12.437609 6.550915 7.703122 27 C 4.977247 8.088743 11.096376 4.950356 6.757545 28 C 6.077373 9.996807 13.545228 7.479416 8.732904 29 C 6.294724 9.451917 12.319164 6.119387 7.907778 30 C 6.767010 10.332600 13.496810 7.298352 8.829246 31 C 8.191563 11.724178 14.757903 8.525143 10.069766 32 H 2.767124 2.330293 6.076762 3.305078 4.107622 33 H 3.270271 3.895954 7.443228 2.597011 2.072897 34 H 3.416082 2.314082 6.347149 3.356093 2.059650 35 H 4.385223 4.943759 6.933976 2.538188 5.198794 36 H 4.784490 3.887814 5.443680 3.110900 5.176054 37 H 3.821729 4.585054 7.064810 3.852006 5.940642 38 H 5.207867 4.606869 6.389995 0.977358 2.436844 39 H 6.469665 4.494333 4.497723 2.325242 3.851212 40 H 6.938359 2.570340 2.609920 5.841463 5.229211 41 H 8.360995 5.195092 2.599159 4.755766 5.453668 42 H 5.866377 3.475896 6.139640 4.881689 2.131596 43 H 2.446067 6.819537 11.113694 6.185811 6.699392 44 H 8.005360 6.397225 7.120128 4.610693 3.131567 45 H 4.432917 8.676862 12.666675 7.031658 7.907712 46 H 4.909959 7.485550 10.183956 4.052614 6.152607 47 H 6.775318 10.844851 14.532399 8.508118 9.612517 48 H 7.118627 9.940254 12.447210 6.291026 8.248438 6 7 8 9 10 6 N 0.000000 7 N 5.089762 0.000000 8 N 6.962300 2.254271 0.000000 9 N 7.613656 10.720089 12.707063 0.000000 10 C 3.236113 2.974499 4.501571 10.399933 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588687 2.428991 3.609082 10.455308 1.547260 13 C 4.676351 3.424754 4.416834 11.842290 1.535094 14 C 3.025955 5.383632 7.030083 10.099354 2.553950 15 C 1.299056 4.887192 6.495509 8.873633 2.558866 16 C 5.525421 4.317840 4.703354 12.940521 2.577667 17 C 5.504853 3.703322 4.731744 12.237685 2.548779 18 C 1.377625 5.989774 7.754690 6.865810 4.444788 19 C 6.855857 5.240326 5.256027 14.237159 3.867889 20 C 6.839913 4.732893 5.278791 13.590717 3.844864 21 C 6.058796 2.198944 1.324499 12.298799 3.606749 22 C 2.315191 6.470875 7.940544 7.774517 4.816368 23 C 7.399912 5.388165 5.502556 14.509889 4.332982 24 C 2.454883 6.711291 8.606228 5.395748 5.557895 25 C 6.398722 1.323689 1.353553 11.755315 4.127487 26 C 3.746161 7.843350 9.620008 4.833161 6.829799 27 C 2.830905 6.581749 8.659816 4.833696 5.643393 28 C 4.880749 8.714192 10.557422 3.511203 7.934420 29 C 4.216564 7.593134 9.686670 3.511404 6.934836 30 C 5.074062 8.606695 10.592771 2.591969 7.985348 31 C 6.468612 9.742936 11.734384 1.163411 9.304336 32 H 3.329294 4.966596 6.102446 10.940509 2.143367 33 H 2.969595 2.734580 4.159820 9.483048 2.160987 34 H 4.073802 3.303558 3.919816 11.139329 2.194416 35 H 2.799436 5.293514 7.178722 9.319634 2.834082 36 H 4.064422 5.510553 6.986974 11.066629 2.768378 37 H 3.256814 6.387289 7.988641 10.134022 3.502403 38 H 3.793483 1.917584 4.052118 9.746474 1.934177 39 H 5.279789 3.545461 4.959681 11.539046 2.710647 40 H 7.586652 6.078348 5.814872 15.074833 4.730523 41 H 7.581829 5.306064 5.861907 14.000978 4.714302 42 H 6.412362 3.228129 2.153226 12.904717 4.016951 43 H 3.359316 7.332645 8.684123 7.746325 5.836286 44 H 7.099963 2.103223 2.150471 11.915400 4.961060 45 H 4.111233 8.212551 9.824439 5.633536 7.107018 46 H 2.449646 5.895704 8.055563 5.652301 4.884086 47 H 5.847289 9.635847 11.396564 3.494430 8.904191 48 H 4.844801 7.772552 9.929847 3.495001 7.274330 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070553 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814836 4.491105 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457495 5.915105 4.280830 2.221027 19 C 4.438874 4.407601 2.451923 4.834523 5.829651 20 C 4.749215 4.804648 2.442783 4.687745 6.175916 21 C 4.910040 2.533988 3.634465 6.129085 5.439309 22 C 3.914220 4.586000 6.197345 4.757943 2.438770 23 C 5.074129 5.089101 2.797995 5.178463 6.532462 24 C 4.942932 5.584274 7.054907 5.333701 3.585189 25 C 5.644458 3.479007 4.239414 6.575181 6.147391 26 C 6.174396 6.688619 8.337751 6.626544 4.732203 27 C 5.224117 5.879820 7.088051 5.358379 4.123977 28 C 7.366482 7.826625 9.445926 7.698518 5.979959 29 C 6.587029 7.145043 8.358302 6.633200 5.509673 30 C 7.549176 8.031776 9.460648 7.706556 6.310352 31 C 8.923596 9.356337 10.761260 9.011714 7.720726 32 H 1.094140 2.814854 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466942 4.150202 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133911 35 H 2.167550 4.191155 3.542746 1.090972 2.748347 36 H 2.172171 4.239804 2.696162 1.092973 3.443070 37 H 2.164153 4.703090 4.011676 1.093112 2.718951 38 H 3.222966 2.410525 2.732880 3.787451 3.751569 39 H 3.767040 3.870679 2.131130 3.654323 4.951822 40 H 5.147834 5.092879 3.427757 5.607732 6.468713 41 H 5.633869 5.711213 3.427796 5.397231 7.034109 42 H 5.103304 2.873507 3.943815 6.408262 5.626385 43 H 4.947948 5.465524 7.199439 5.796882 3.498536 44 H 6.490811 4.462057 5.036968 7.289592 6.982590 45 H 6.362582 6.833662 8.594209 6.948815 4.863917 46 H 4.571323 5.317907 6.258469 4.576886 3.717022 47 H 8.305936 8.710383 10.422272 8.681987 6.876317 48 H 7.049436 7.600285 8.617995 6.949393 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648151 6.826299 0.000000 19 C 1.385343 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782370 4.309046 6.828267 4.544220 4.997715 22 C 6.662789 7.301171 1.373794 8.015700 8.567355 23 C 2.368734 2.386257 8.655556 1.387120 1.386284 24 C 7.925621 7.810050 1.470282 9.276376 9.178205 25 C 4.912535 4.341975 7.251131 5.585458 5.076439 26 C 9.126993 9.158037 2.511219 10.493980 10.524767 27 C 8.142666 7.608422 2.482822 9.441241 8.976464 28 C 10.326763 10.156547 3.780605 11.685637 11.535622 29 C 9.464193 8.777866 3.762844 10.745976 10.135734 30 C 10.483976 9.991997 4.273870 11.806139 11.364952 31 C 11.830744 11.211226 5.702409 13.138374 12.574324 32 H 2.737853 3.859107 4.307596 3.969869 4.826642 33 H 4.140044 4.492533 3.632637 5.471896 5.749118 34 H 2.893291 4.121992 4.799232 4.169379 5.116496 35 H 4.550609 3.846181 4.098476 5.568721 4.994163 36 H 3.347450 3.009945 5.347787 4.129452 3.849081 37 H 4.527764 4.636981 4.296858 5.489774 5.580048 38 H 4.022890 2.899623 4.939124 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867722 2.148174 40 H 2.152978 3.867071 8.657554 1.083442 3.411898 41 H 3.843479 2.165798 8.929877 3.401673 1.084156 42 H 3.715682 4.803227 7.103199 4.406091 5.371586 43 H 7.581585 8.340987 2.220599 8.923551 9.593705 44 H 5.798802 4.892126 7.953618 6.368396 5.533186 45 H 9.239608 9.540148 2.745860 10.611012 10.882767 46 H 7.393681 6.663145 2.671016 8.644897 8.016466 47 H 11.250672 11.179917 4.655730 12.619306 12.558668 48 H 9.812826 8.870166 4.630147 11.038677 10.193146 21 22 23 24 25 21 C 0.000000 22 C 6.876654 0.000000 23 C 5.078187 8.854898 0.000000 24 C 7.824585 2.538564 9.812297 0.000000 25 C 2.091044 7.662743 5.632868 7.947960 0.000000 26 C 8.829353 3.025449 11.106017 1.403794 9.023710 27 C 8.036875 3.778161 9.784886 1.403226 7.812225 28 C 9.876169 4.409443 12.213774 2.425971 9.857481 29 C 9.171671 4.960038 11.020399 2.426864 8.756736 30 C 10.036671 5.219097 12.180706 2.803780 9.740261 31 C 11.265872 6.624002 13.452535 4.232337 10.820510 32 H 4.950259 4.211220 4.844609 5.688424 6.038153 33 H 3.198082 3.824762 6.131997 4.665077 3.871317 34 H 2.646750 4.615208 5.107986 6.066477 4.137748 35 H 6.410846 4.871565 5.727250 4.901598 6.527969 36 H 6.153633 5.781594 4.315876 6.398567 6.582419 37 H 7.009738 4.634222 5.932769 5.355341 7.593267 38 H 3.677089 5.671039 5.124260 5.635892 3.138828 39 H 4.687618 7.285941 3.372894 7.435122 4.276390 40 H 5.058651 8.515407 2.162745 9.990321 6.336679 41 H 5.779245 9.439999 2.145544 9.850809 5.539167 42 H 1.081145 6.945183 5.176068 8.214204 3.150664 43 H 7.614911 1.080595 9.826306 2.948789 8.471266 44 H 3.136799 8.480336 6.223308 8.509474 1.081494 45 H 8.945784 2.727640 11.342264 2.165853 9.366093 46 H 7.472812 4.044677 8.889754 2.147374 7.148051 47 H 10.704977 5.068020 13.198548 3.408811 10.744975 48 H 9.528049 5.902219 11.180889 3.410001 8.893741 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520930 8.394569 33 H 5.708440 5.023762 6.822064 6.258344 7.064850 34 H 7.066113 6.560738 8.293978 7.866601 8.653636 35 H 6.255868 4.668982 7.193455 5.858931 7.028331 36 H 7.707187 6.350288 8.764373 7.592835 8.719455 37 H 6.542134 5.514579 7.633483 6.769549 7.737451 38 H 6.934636 5.331841 7.797815 6.407227 7.572431 39 H 8.812576 7.055136 9.703361 8.132259 9.405400 40 H 11.149424 10.262824 12.389799 11.595002 12.599705 41 H 11.223670 9.517516 12.161545 10.599231 11.882328 42 H 9.151770 8.583969 10.278335 9.774452 10.567580 43 H 2.916966 4.325222 4.253997 5.325393 5.300531 44 H 9.582591 8.226111 10.304269 9.050247 10.063740 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159932 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384800 3.251649 0.000000 34 H 10.016958 2.606220 1.778850 0.000000 35 H 8.269232 3.059450 4.266820 4.749617 0.000000 36 H 9.998137 2.496747 4.716832 4.526856 1.776020 37 H 9.044986 2.473780 4.854940 4.877592 1.774120 38 H 8.742506 4.034330 2.601248 3.460971 3.493047 39 H 10.555994 4.319699 4.530221 4.581097 3.546428 40 H 13.958615 4.494195 6.149632 4.650788 6.437661 41 H 13.028855 5.806658 6.602041 6.115929 5.556294 42 H 11.842576 4.914954 3.580113 2.546624 6.846561 43 H 6.634818 5.143027 4.667067 5.398032 5.927128 44 H 11.047503 6.969087 4.766396 5.189974 7.122486 45 H 4.580813 6.844864 5.865845 7.050655 6.737486 46 H 4.596481 5.573977 4.588210 6.089791 3.781738 47 H 2.676233 8.956401 7.684941 9.113106 8.222555 48 H 2.676185 8.049024 6.780381 8.413817 6.059052 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990470 4.822310 0.000000 39 H 3.172063 4.712609 2.411790 0.000000 40 H 4.930483 6.132244 6.056359 4.951074 0.000000 41 H 4.521867 6.288924 4.768182 2.498500 4.300607 42 H 6.420139 7.187043 4.508410 5.357726 4.702287 43 H 6.815461 5.592501 6.667492 8.347235 9.355081 44 H 7.266483 8.339001 3.662842 4.660632 7.154877 45 H 8.032700 6.783858 7.431878 9.306699 11.177759 46 H 5.499933 4.866888 4.470412 6.054666 9.518180 47 H 9.758758 8.563476 8.810093 10.753459 13.285543 48 H 7.825631 7.159773 6.524764 8.119458 11.945107 41 42 43 44 45 41 H 0.000000 42 H 6.242881 0.000000 43 H 10.485526 7.610375 0.000000 44 H 5.806686 4.167878 9.291128 0.000000 45 H 11.654240 9.146095 2.249348 10.006656 0.000000 46 H 8.509546 8.080248 4.798977 7.538797 4.298494 47 H 13.206995 11.060116 4.700283 11.197245 2.451451 48 H 10.551838 10.217326 6.348167 9.072681 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741424 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2523934206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000000 0.000000 0.000002 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2414 906. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2355 2249. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000325 -0.000003198 -0.000001962 2 9 0.000000338 -0.000002320 -0.000000683 3 9 -0.000000099 0.000001452 -0.000000226 4 8 -0.000000215 0.000001544 0.000000656 5 7 0.000000009 -0.000000942 0.000002899 6 7 -0.000000056 -0.000000248 -0.000001150 7 7 -0.000000131 0.000000450 0.000003701 8 7 -0.000000039 -0.000001180 0.000005325 9 7 -0.000000311 0.000002377 0.000000010 10 6 0.000000026 0.000000088 0.000000060 11 6 0.000000214 -0.000000444 -0.000001665 12 6 0.000000166 -0.000001449 0.000001307 13 6 0.000000052 0.000000416 0.000000136 14 6 -0.000000023 0.000001135 -0.000002809 15 6 0.000000296 -0.000000964 -0.000001869 16 6 0.000000110 -0.000000759 -0.000000544 17 6 -0.000000320 0.000002026 0.000000239 18 6 0.000000249 -0.000001191 -0.000001757 19 6 -0.000000042 -0.000000470 -0.000000610 20 6 -0.000000251 0.000002360 0.000000262 21 6 -0.000000047 -0.000001780 0.000003829 22 6 0.000000388 -0.000002771 -0.000001791 23 6 -0.000000184 0.000001051 -0.000000062 24 6 0.000000056 -0.000000431 -0.000001254 25 6 -0.000000175 0.000000158 0.000005089 26 6 0.000000211 -0.000001349 -0.000001288 27 6 -0.000000090 0.000001177 -0.000000611 28 6 0.000000187 -0.000000602 -0.000001132 29 6 -0.000000204 0.000001962 -0.000000369 30 6 -0.000000168 0.000001004 -0.000000471 31 6 -0.000000184 0.000001824 -0.000000264 32 1 0.000000203 -0.000001334 -0.000002127 33 1 0.000000111 -0.000001503 0.000001414 34 1 0.000000252 -0.000002495 0.000000888 35 1 -0.000000175 0.000002055 -0.000002426 36 1 -0.000000101 0.000001563 -0.000002932 37 1 0.000000066 0.000000707 -0.000004111 38 1 -0.000000249 0.000001525 0.000001804 39 1 -0.000000382 0.000002960 0.000000639 40 1 0.000000226 -0.000001436 -0.000000840 41 1 -0.000000432 0.000003576 0.000000539 42 1 0.000000227 -0.000003053 0.000003448 43 1 0.000000536 -0.000003815 -0.000001982 44 1 -0.000000363 0.000001197 0.000006078 45 1 0.000000356 -0.000002680 -0.000001574 46 1 -0.000000201 0.000001915 -0.000000647 47 1 0.000000203 -0.000001352 -0.000001075 48 1 -0.000000363 0.000003244 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006078 RMS 0.000001643 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 0.000000041 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= -4.59D-11 DEPred=-5.38D-12 R= 8.54D+00 Trust test= 8.54D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.64091591D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621607D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85445 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 0.00000 0.00000 1.90527 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10596 D12 -3.11945 -0.00000 0.00000 -0.00000 -0.00000 -3.11946 D13 2.12778 -0.00000 0.00000 -0.00001 -0.00001 2.12777 D14 -2.06823 -0.00000 0.00000 -0.00001 -0.00001 -2.06824 D15 -0.01046 -0.00000 0.00000 -0.00001 -0.00001 -0.01047 D16 -0.00372 0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 0.00001 0.00001 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00001 -0.00001 -3.13712 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00001 -0.00001 -0.92455 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24659 D32 -2.98885 -0.00000 0.00000 -0.00001 -0.00001 -2.98886 D33 -2.99463 -0.00000 0.00000 -0.00001 -0.00001 -2.99465 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82351 D35 1.22424 -0.00000 0.00000 -0.00001 -0.00001 1.22423 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00001 1.17166 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89264 -0.00000 0.00000 -0.00001 -0.00001 -0.89265 D39 1.15747 -0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01310 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06209 D62 -1.02573 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 -0.00002 -0.00002 1.92717 D64 -1.24574 -0.00000 0.00000 -0.00002 -0.00002 -1.24577 D65 -2.17266 -0.00000 0.00000 -0.00002 -0.00002 -2.17268 D66 0.93760 -0.00000 0.00000 -0.00002 -0.00002 0.93757 D67 -0.11051 -0.00000 0.00000 -0.00002 -0.00002 -0.11053 D68 2.99974 -0.00000 0.00000 -0.00002 -0.00002 2.99972 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 0.00000 0.00000 0.00000 3.13561 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00001 0.00001 -3.14053 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12053 0.00000 0.00000 0.00002 0.00002 -3.12052 D90 0.02138 0.00000 0.00000 0.00001 0.00001 0.02139 D91 0.01994 0.00000 0.00000 0.00001 0.00001 0.01996 D92 -3.12133 -0.00000 0.00000 0.00001 0.00001 -3.12132 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-8.765114D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751645 -1.713743 2.562438 2 9 0 -3.569254 -1.143974 1.731341 3 9 0 -7.010159 -1.112415 -1.439029 4 8 0 -0.873665 0.291293 -1.258000 5 7 0 -2.131492 2.040659 0.731710 6 7 0 1.550477 -1.017436 0.229474 7 7 0 -1.824217 2.743518 -0.380938 8 7 0 -3.485782 3.761311 0.752657 9 7 0 8.661955 0.927487 -1.671034 10 6 0 -1.561458 -0.209426 -0.138592 11 6 0 -0.886580 -1.561857 0.255942 12 6 0 -1.438717 0.801558 1.026250 13 6 0 -3.038259 -0.457411 -0.476344 14 6 0 -0.805182 -2.513025 -0.941177 15 6 0 0.478587 -1.382874 0.865912 16 6 0 -3.968997 -0.908071 0.461420 17 6 0 -3.519357 -0.241659 -1.770114 18 6 0 2.652350 -0.968139 1.054880 19 6 0 -5.304108 -1.135627 0.170089 20 6 0 -4.850919 -0.455912 -2.113858 21 6 0 -3.123000 2.659218 1.391465 22 6 0 2.404353 -1.315377 2.360726 23 6 0 -5.722289 -0.899875 -1.131313 24 6 0 3.949173 -0.565484 0.491101 25 6 0 -2.666677 3.762967 -0.324919 26 6 0 5.113466 -0.519687 1.274021 27 6 0 4.034997 -0.215433 -0.865048 28 6 0 6.325604 -0.136997 0.724144 29 6 0 5.242184 0.168874 -1.426844 30 6 0 6.397487 0.210503 -0.633525 31 6 0 7.645535 0.605660 -1.205370 32 1 0 -1.526736 -2.011907 1.020664 33 1 0 -0.380815 1.026769 1.183441 34 1 0 -1.859981 0.400830 1.948017 35 1 0 -0.152244 -2.099638 -1.711243 36 1 0 -1.796748 -2.677383 -1.370564 37 1 0 -0.403599 -3.479035 -0.624237 38 1 0 -1.072808 1.246482 -1.314429 39 1 0 -2.815680 0.097158 -2.521981 40 1 0 -5.988981 -1.484045 0.933896 41 1 0 -5.210734 -0.284926 -3.122169 42 1 0 -3.536335 2.282130 2.316578 43 1 0 3.087460 -1.360474 3.196798 44 1 0 -2.681071 4.529543 -1.087665 45 1 0 5.079880 -0.785929 2.325173 46 1 0 3.137087 -0.249166 -1.471468 47 1 0 7.218684 -0.105763 1.339015 48 1 0 5.296513 0.437544 -2.476511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753224 4.678896 0.000000 4 O 4.610591 4.273448 6.297597 0.000000 5 N 5.075389 3.634324 6.201239 2.932806 0.000000 6 N 2.562361 5.336972 8.722237 3.130785 4.812596 7 N 5.930067 4.755994 6.548417 2.772399 1.351449 8 N 7.155928 5.002661 6.401400 4.786118 2.189792 9 N 9.352614 12.863498 15.806017 9.565740 11.113542 10 C 3.861214 2.898496 5.674052 1.406006 2.478960 11 C 2.833156 3.090011 6.369704 2.392980 3.841130 12 C 3.672097 2.970091 6.386068 2.407790 1.449849 13 C 5.017563 2.372172 4.139056 2.420126 2.919241 14 C 3.916360 4.081268 6.380541 2.822989 5.029283 15 C 1.749924 4.146211 7.840103 3.023644 4.307099 16 C 5.229516 1.352089 3.591953 3.738444 3.484894 17 C 6.259352 3.616193 3.612967 2.746996 3.659818 18 C 2.537979 6.260741 9.980204 4.400951 5.660605 19 C 6.536795 2.333944 2.345295 4.868713 4.524345 20 C 7.405309 4.111162 2.355570 4.136346 4.661052 21 C 5.958761 3.844338 6.111212 4.205502 1.342007 22 C 1.711966 6.009117 10.154426 5.140230 5.872866 23 C 7.497866 3.590255 1.341071 4.994406 5.001142 24 C 3.979086 7.641963 11.141431 5.201268 6.619997 25 C 7.072206 5.396380 6.623928 4.017219 2.090271 26 C 4.702262 8.717139 12.437614 6.550920 7.703174 27 C 4.977248 8.088762 11.096373 4.950368 6.757601 28 C 6.077374 9.996833 13.545233 7.479425 8.732967 29 C 6.294724 9.451939 12.319162 6.119403 7.907846 30 C 6.767011 10.332625 13.496812 7.298366 8.829316 31 C 8.191564 11.724205 14.757904 8.525160 10.069844 32 H 2.767126 2.330290 6.076767 3.305078 4.107617 33 H 3.270245 3.895955 7.443228 2.597009 2.072897 34 H 3.416068 2.314084 6.347151 3.356093 2.059650 35 H 4.385234 4.943747 6.933953 2.538194 5.198797 36 H 4.784497 3.887794 5.443663 3.110915 5.176053 37 H 3.821746 4.585044 7.064801 3.852012 5.940642 38 H 5.207846 4.606869 6.389996 0.977358 2.436844 39 H 6.469658 4.494334 4.497723 2.325244 3.851209 40 H 6.938368 2.570340 2.609920 5.841463 5.229210 41 H 8.360994 5.195092 2.599159 4.755767 5.453665 42 H 5.866363 3.475885 6.139623 4.881685 2.131596 43 H 2.446067 6.819551 11.113700 6.185796 6.699390 44 H 8.005336 6.397223 7.120122 4.610693 3.131566 45 H 4.432917 8.676886 12.666683 7.031660 7.907756 46 H 4.909960 7.485565 10.183950 4.052628 6.152659 47 H 6.775319 10.844879 14.532406 8.508128 9.612582 48 H 7.118628 9.940274 12.447205 6.291046 8.248510 6 7 8 9 10 6 N 0.000000 7 N 5.089788 0.000000 8 N 6.962331 2.254271 0.000000 9 N 7.613657 10.720173 12.707177 0.000000 10 C 3.236123 2.974500 4.501567 10.399958 0.000000 11 C 2.497267 4.452082 5.944636 10.054084 1.562109 12 C 3.588714 2.428991 3.609081 10.455370 1.547260 13 C 4.676356 3.424754 4.416824 11.842306 1.535094 14 C 3.025945 5.383637 7.030077 10.099332 2.553951 15 C 1.299056 4.887193 6.495514 8.873633 2.558865 16 C 5.525428 4.317841 4.703344 12.940540 2.577666 17 C 5.504852 3.703322 4.731730 12.237691 2.548779 18 C 1.377625 5.989794 7.754722 6.865811 4.444795 19 C 6.855861 5.240328 5.256015 14.237173 3.867889 20 C 6.839911 4.732894 5.278776 13.590719 3.844864 21 C 6.058828 2.198945 1.324499 12.298900 3.606745 22 C 2.315191 6.470870 7.940550 7.774517 4.816365 23 C 7.399912 5.388167 5.502542 14.509894 4.332982 24 C 2.454883 6.711332 8.606285 5.395748 5.557909 25 C 6.398749 1.323689 1.353553 11.755419 4.127485 26 C 3.746161 7.843395 9.620075 4.833160 6.829813 27 C 2.830906 6.581804 8.659884 4.833696 5.643411 28 C 4.880749 8.714251 10.557506 3.511202 7.934438 29 C 4.216565 7.593203 9.686755 3.511404 6.934857 30 C 5.074062 8.606764 10.592863 2.591969 7.985368 31 C 6.468612 9.743015 11.734489 1.163411 9.304359 32 H 3.329293 4.966594 6.102437 10.940507 2.143366 33 H 2.969632 2.734578 4.159822 9.483120 2.160987 34 H 4.073830 3.303558 3.919815 11.139390 2.194416 35 H 2.799429 5.293521 7.178718 9.319614 2.834081 36 H 4.064414 5.510561 6.986966 11.066609 2.768380 37 H 3.256794 6.387293 7.988636 10.133978 3.502404 38 H 3.793493 1.917586 4.052117 9.746514 1.934177 39 H 5.279787 3.545459 4.959668 11.539049 2.710647 40 H 7.586657 6.078350 5.814861 15.074849 4.730523 41 H 7.581824 5.306064 5.861891 14.000972 4.714302 42 H 6.412394 3.228129 2.153226 12.904820 4.016945 43 H 3.359316 7.332634 8.684125 7.746325 5.836281 44 H 7.099988 2.103223 2.150471 11.915509 4.961059 45 H 4.111233 8.212588 9.824499 5.633536 7.107029 46 H 2.449647 5.895757 8.055623 5.652301 4.884103 47 H 5.847289 9.635907 11.396652 3.494429 8.904210 48 H 4.844802 7.772628 9.929938 3.495001 7.274352 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530084 0.000000 14 C 1.531156 3.906226 3.070546 0.000000 15 C 1.505915 2.910929 3.876382 2.488147 0.000000 16 C 3.157681 3.105509 1.395984 3.814824 4.491108 17 C 3.574820 3.638272 1.397085 3.634967 4.922861 18 C 3.676253 4.457519 5.915110 4.280823 2.221027 19 C 4.438873 4.407601 2.451923 4.834509 5.829654 20 C 4.749215 4.804647 2.442783 4.687737 6.175914 21 C 4.910037 2.533987 3.634456 6.129078 5.439315 22 C 3.914219 4.586003 6.197346 4.757945 2.438770 23 C 5.074128 5.089101 2.797996 5.178450 6.532462 24 C 4.942932 5.584313 7.054916 5.333688 3.585189 25 C 5.644456 3.479006 4.239409 6.575182 6.147393 26 C 6.174396 6.688660 8.337762 6.626530 4.732203 27 C 5.224117 5.879866 7.088060 5.358364 4.123978 28 C 7.366482 7.826675 9.445939 7.698501 5.979960 29 C 6.587029 7.145096 8.358314 6.633181 5.509674 30 C 7.549176 8.031830 9.460661 7.706536 6.310352 31 C 8.923595 9.356395 10.761275 9.011693 7.720726 32 H 1.094141 2.814848 2.634804 2.149553 2.107356 33 H 2.795896 1.092971 3.466941 4.150208 2.577940 34 H 2.768170 1.089816 2.828859 4.236814 3.133920 35 H 2.167550 4.191160 3.542734 1.090972 2.748349 36 H 2.172171 4.239804 2.696156 1.092973 3.443070 37 H 2.164153 4.703090 4.011673 1.093112 2.718950 38 H 3.222967 2.410524 2.732880 3.787458 3.751564 39 H 3.767042 3.870679 2.131131 3.654326 4.951818 40 H 5.147831 5.092879 3.427757 5.607715 6.468717 41 H 5.633869 5.711212 3.427796 5.397225 7.034106 42 H 5.103299 2.873507 3.943802 6.408251 5.626392 43 H 4.947948 5.465522 7.199439 5.796885 3.498535 44 H 6.490811 4.462057 5.036964 7.289595 6.982592 45 H 6.362581 6.833697 8.594219 6.948803 4.863917 46 H 4.571324 5.317950 6.258476 4.576871 3.717023 47 H 8.305935 8.710432 10.422286 8.681970 6.876317 48 H 7.049436 7.600340 8.618006 6.949374 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648161 6.826297 0.000000 19 C 1.385344 2.783685 8.007255 0.000000 20 C 2.759400 1.391805 8.161024 2.425656 0.000000 21 C 3.782360 4.309034 6.828300 4.544210 4.997702 22 C 6.662796 7.301168 1.373794 8.015708 8.567353 23 C 2.368734 2.386258 8.655558 1.387120 1.386285 24 C 7.925633 7.810051 1.470282 9.276386 9.178204 25 C 4.912531 4.341967 7.251156 5.585454 5.076431 26 C 9.127009 9.158040 2.511219 10.493993 10.524768 27 C 8.142677 7.608423 2.482822 9.441247 8.976461 28 C 10.326780 10.156552 3.780606 11.685651 11.535624 29 C 9.464206 8.777868 3.762843 10.745985 10.135732 30 C 10.483993 9.992001 4.273870 11.806151 11.364952 31 C 11.830762 11.211231 5.702409 13.138387 12.574324 32 H 2.737854 3.859114 4.307596 3.969872 4.826649 33 H 4.140044 4.492532 3.632668 5.471896 5.749117 34 H 2.893292 4.121992 4.799260 4.169381 5.116497 35 H 4.550593 3.846167 4.098472 5.568701 4.994144 36 H 3.347431 3.009946 5.347782 4.129431 3.849075 37 H 4.527755 4.636980 4.296843 5.489763 5.580044 38 H 4.022891 2.899623 4.939127 5.077611 4.220350 39 H 3.352806 1.084095 6.620283 3.867723 2.148173 40 H 2.152978 3.867071 8.657563 1.083442 3.411898 41 H 3.843479 2.165798 8.929872 3.401672 1.084156 42 H 3.715668 4.803213 7.103236 4.406075 5.371570 43 H 7.581592 8.340983 2.220599 8.923561 9.593704 44 H 5.798799 4.892119 7.953640 6.368392 5.533179 45 H 9.239625 9.540151 2.745860 10.611027 10.882769 46 H 7.393689 6.663144 2.671016 8.644900 8.016460 47 H 11.250692 11.179922 4.655730 12.619323 12.558671 48 H 9.812838 8.870168 4.630147 11.038683 10.193143 21 22 23 24 25 21 C 0.000000 22 C 6.876663 0.000000 23 C 5.078175 8.854902 0.000000 24 C 7.824640 2.538564 9.812300 0.000000 25 C 2.091044 7.662741 5.632862 7.948009 0.000000 26 C 8.829417 3.025449 11.106024 1.403795 9.023766 27 C 8.036940 3.778160 9.784886 1.403225 7.812288 28 C 9.876247 4.409444 12.213781 2.425971 9.857554 29 C 9.171749 4.960037 11.020401 2.426864 8.756816 30 C 10.036756 5.219097 12.180711 2.803780 9.740344 31 C 11.265967 6.624003 13.452540 4.232337 10.820605 32 H 4.950249 4.211221 4.844614 5.688423 6.038148 33 H 3.198084 3.824762 6.131997 4.665126 3.871317 34 H 2.646750 4.615218 5.107987 6.066518 4.137748 35 H 6.410842 4.871569 5.727229 4.901588 6.527970 36 H 6.153622 5.781595 4.315860 6.398557 6.582420 37 H 7.009733 4.634222 5.932761 5.355314 7.593267 38 H 3.677087 5.671026 5.124262 5.635908 3.138828 39 H 4.687607 7.285933 3.372894 7.435119 4.276381 40 H 5.058641 8.515418 2.162745 9.990332 6.336675 41 H 5.779231 9.439995 2.145544 9.850803 5.539158 42 H 1.081145 6.945198 5.176051 8.214263 3.150664 43 H 7.614917 1.080595 9.826310 2.948789 8.471259 44 H 3.136799 8.480332 6.223303 8.509521 1.081494 45 H 8.945842 2.727641 11.342272 2.165852 9.366141 46 H 7.472869 4.044677 8.889751 2.147374 7.148109 47 H 10.705059 5.068021 13.198557 3.408812 10.745050 48 H 9.528131 5.902218 11.180888 3.410001 8.893829 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403278 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810520 6.141344 8.078518 7.520929 8.394567 33 H 5.708490 5.023820 6.822123 6.258409 7.064916 34 H 7.066157 6.560783 8.294029 7.866653 8.653690 35 H 6.255857 4.668968 7.193441 5.858914 7.028315 36 H 7.707175 6.350275 8.764358 7.592819 8.719439 37 H 6.542105 5.514547 7.633449 6.769512 7.737413 38 H 6.934654 5.331868 7.797840 6.407262 7.572463 39 H 8.812575 7.055134 9.703362 8.132258 9.405400 40 H 11.149440 10.262832 12.389816 11.595012 12.599718 41 H 11.223667 9.517508 12.161542 10.599224 11.882323 42 H 9.151839 8.584034 10.278417 9.774531 10.567666 43 H 2.916966 4.325221 4.253997 5.325393 5.300531 44 H 9.582646 8.226174 10.304341 9.050328 10.063825 45 H 1.084866 3.405108 2.129844 3.875000 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875085 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794766 0.000000 33 H 8.384870 3.251643 0.000000 34 H 10.017017 2.606211 1.778850 0.000000 35 H 8.269214 3.059450 4.266832 4.749619 0.000000 36 H 9.998118 2.496745 4.716837 4.526850 1.776020 37 H 9.044944 2.473782 4.854944 4.877591 1.774119 38 H 8.742543 4.034329 2.601246 3.460971 3.493053 39 H 10.555996 4.319706 4.530220 4.581098 3.546420 40 H 13.958630 4.494196 6.149633 4.650789 6.437640 41 H 13.028849 5.806666 6.602040 6.115929 5.556276 42 H 11.842672 4.914941 3.580117 2.546623 6.846554 43 H 6.634818 5.143027 4.667062 5.398038 5.927133 44 H 11.047602 6.969083 4.766396 5.189973 7.122489 45 H 4.580813 6.844862 5.865886 7.050696 6.737478 46 H 4.596481 5.573977 4.588266 6.089832 3.781724 47 H 2.676233 8.956399 7.684999 9.113159 8.222541 48 H 2.676184 8.049023 6.780449 8.413869 6.059033 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990484 4.822315 0.000000 39 H 3.172075 4.712613 2.411790 0.000000 40 H 4.930457 6.132231 6.056360 4.951074 0.000000 41 H 4.521865 6.288922 4.768182 2.498499 4.300606 42 H 6.420121 7.187034 4.508408 5.357714 4.702272 43 H 6.815463 5.592504 6.667475 8.347226 9.355094 44 H 7.266488 8.339003 3.662843 4.660624 7.154874 45 H 8.032689 6.783833 7.431889 9.306697 11.177777 46 H 5.499922 4.866859 4.470441 6.054663 9.518183 47 H 9.758743 8.563441 8.810117 10.753460 13.285563 48 H 7.825615 7.159735 6.524805 8.119458 11.945115 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485522 7.610389 0.000000 44 H 5.806678 4.167879 9.291118 0.000000 45 H 11.654238 9.146159 2.249348 10.006702 0.000000 46 H 8.509536 8.080304 4.798976 7.538855 4.298493 47 H 13.206993 11.060203 4.700283 11.197320 2.451451 48 H 10.551828 10.217407 6.348166 9.072773 4.959837 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741431 0.0622860 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2514696130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000000 -0.000000 -0.000002 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 995. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 1626 719. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2539 997. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000552 -0.000003080 -0.000002253 2 9 0.000000258 -0.000002302 -0.000000884 3 9 -0.000000224 0.000001408 -0.000000235 4 8 -0.000000160 0.000001383 0.000000528 5 7 0.000000077 -0.000001217 0.000002994 6 7 0.000000197 -0.000000280 -0.000001514 7 7 -0.000000247 0.000000308 0.000003774 8 7 -0.000000068 -0.000000993 0.000005087 9 7 -0.000000227 0.000002464 -0.000000037 10 6 -0.000000037 0.000000067 0.000000117 11 6 -0.000000017 -0.000000305 -0.000001643 12 6 0.000000064 -0.000001258 0.000001315 13 6 -0.000000159 0.000000448 -0.000000153 14 6 -0.000000025 0.000001057 -0.000002908 15 6 0.000000138 -0.000001149 -0.000001500 16 6 0.000000079 -0.000000785 -0.000000236 17 6 -0.000000202 0.000001953 0.000000393 18 6 0.000000062 -0.000001189 -0.000001223 19 6 0.000000228 -0.000000472 -0.000000366 20 6 -0.000000333 0.000002355 0.000000267 21 6 0.000000203 -0.000001888 0.000003816 22 6 0.000000481 -0.000002875 -0.000001909 23 6 -0.000000064 0.000001195 -0.000000310 24 6 0.000000152 -0.000000489 -0.000000994 25 6 -0.000000301 0.000000372 0.000005242 26 6 0.000000179 -0.000001385 -0.000001243 27 6 -0.000000139 0.000001269 -0.000000874 28 6 0.000000033 -0.000000661 -0.000000799 29 6 -0.000000187 0.000001963 -0.000000525 30 6 -0.000000029 0.000001081 -0.000000696 31 6 -0.000000325 0.000001726 -0.000000189 32 1 0.000000268 -0.000001360 -0.000002152 33 1 0.000000139 -0.000001483 0.000001456 34 1 0.000000275 -0.000002507 0.000000871 35 1 -0.000000136 0.000002086 -0.000002465 36 1 -0.000000062 0.000001597 -0.000002891 37 1 0.000000054 0.000000751 -0.000004087 38 1 -0.000000256 0.000001567 0.000001811 39 1 -0.000000357 0.000002936 0.000000651 40 1 0.000000167 -0.000001442 -0.000000828 41 1 -0.000000451 0.000003584 0.000000512 42 1 0.000000242 -0.000003021 0.000003442 43 1 0.000000537 -0.000003821 -0.000001994 44 1 -0.000000350 0.000001170 0.000006074 45 1 0.000000391 -0.000002626 -0.000001604 46 1 -0.000000204 0.000001934 -0.000000647 47 1 0.000000186 -0.000001348 -0.000001050 48 1 -0.000000402 0.000003261 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000049 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= 4.91D-11 DEPred=-8.77D-12 R=-5.60D+00 Trust test=-5.60D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-4.26205054D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621608D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 -0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85445 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12094 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 0.00000 0.00000 -0.72555 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 0.00000 0.00000 0.00001 0.00001 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10596 0.00000 0.00000 0.00001 0.00001 1.10597 D12 -3.11946 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12777 0.00000 0.00000 0.00001 0.00001 2.12778 D14 -2.06824 0.00000 0.00000 0.00001 0.00001 -2.06822 D15 -0.01047 0.00000 0.00000 0.00001 0.00001 -0.01046 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00001 -0.00001 -3.11543 D19 0.03300 -0.00000 0.00000 -0.00001 -0.00001 0.03299 D20 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 -0.00001 -0.00001 -3.12058 D22 0.00547 0.00000 0.00000 0.00001 0.00001 0.00547 D23 -3.13712 0.00000 0.00000 0.00001 0.00001 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92455 0.00000 0.00000 0.00001 0.00001 -0.92453 D31 1.24659 0.00000 0.00000 0.00001 0.00001 1.24660 D32 -2.98886 0.00000 0.00000 0.00001 0.00001 -2.98884 D33 -2.99465 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82351 0.00000 0.00000 0.00001 0.00001 -0.82350 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22424 D36 1.17166 0.00000 0.00000 0.00001 0.00001 1.17167 D37 -2.94039 0.00000 0.00000 0.00001 0.00001 -2.94038 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89264 D39 1.15748 0.00000 0.00000 -0.00000 -0.00000 1.15747 D40 -0.92715 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12352 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01310 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00001 0.00001 -1.07252 D58 3.10739 0.00000 0.00000 0.00001 0.00001 3.10739 D59 1.01956 0.00000 0.00000 0.00001 0.00001 1.01956 D60 -3.11782 0.00000 0.00000 0.00001 0.00001 -3.11782 D61 1.06209 0.00000 0.00000 0.00001 0.00001 1.06210 D62 -1.02574 0.00000 0.00000 0.00001 0.00001 -1.02573 D63 1.92717 0.00000 0.00000 0.00002 0.00002 1.92719 D64 -1.24577 0.00000 0.00000 0.00003 0.00003 -1.24574 D65 -2.17268 -0.00000 0.00000 0.00002 0.00002 -2.17266 D66 0.93757 0.00000 0.00000 0.00003 0.00003 0.93760 D67 -0.11053 0.00000 0.00000 0.00002 0.00002 -0.11051 D68 2.99972 0.00000 0.00000 0.00003 0.00003 2.99975 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13561 -0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D87 -3.14053 -0.00000 0.00000 -0.00001 -0.00001 -3.14054 D88 -0.00185 -0.00000 0.00000 -0.00001 -0.00001 -0.00185 D89 -3.12052 -0.00000 0.00000 -0.00003 -0.00003 -3.12054 D90 0.02139 -0.00000 0.00000 -0.00002 -0.00002 0.02137 D91 0.01996 -0.00000 0.00000 -0.00002 -0.00002 0.01993 D92 -3.12132 0.00000 0.00000 -0.00002 -0.00002 -3.12134 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00215 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13989 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.356066D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751641 -1.713817 2.562418 2 9 0 -3.569245 -1.143956 1.731355 3 9 0 -7.010182 -1.112372 -1.438981 4 8 0 -0.873668 0.291253 -1.258026 5 7 0 -2.131448 2.040651 0.731685 6 7 0 1.550467 -1.017457 0.229468 7 7 0 -1.824177 2.743496 -0.380973 8 7 0 -3.485704 3.761332 0.752640 9 7 0 8.661921 0.927594 -1.670994 10 6 0 -1.561455 -0.209449 -0.138606 11 6 0 -0.886590 -1.561885 0.255929 12 6 0 -1.438689 0.801542 1.026228 13 6 0 -3.038263 -0.457417 -0.476342 14 6 0 -0.805199 -2.513054 -0.941189 15 6 0 0.478579 -1.382914 0.865900 16 6 0 -3.968998 -0.908057 0.461436 17 6 0 -3.519371 -0.241670 -1.770109 18 6 0 2.652340 -0.968169 1.054876 19 6 0 -5.304115 -1.135596 0.170120 20 6 0 -4.850939 -0.455906 -2.113837 21 6 0 -3.122933 2.659237 1.391452 22 6 0 2.404347 -1.315439 2.360714 23 6 0 -5.722306 -0.899849 -1.131280 24 6 0 3.949158 -0.565487 0.491105 25 6 0 -2.666615 3.762962 -0.324948 26 6 0 5.113444 -0.519667 1.274034 27 6 0 4.034983 -0.215429 -0.865042 28 6 0 6.325578 -0.136949 0.724166 29 6 0 5.242165 0.168904 -1.426830 30 6 0 6.397463 0.210555 -0.633503 31 6 0 7.645506 0.605741 -1.205337 32 1 0 -1.526749 -2.011930 1.020651 33 1 0 -0.380783 1.026738 1.183407 34 1 0 -1.859951 0.400826 1.948000 35 1 0 -0.152253 -2.099675 -1.711253 36 1 0 -1.796766 -2.677399 -1.370580 37 1 0 -0.403630 -3.479069 -0.624247 38 1 0 -1.072799 1.246445 -1.314459 39 1 0 -2.815696 0.097131 -2.521985 40 1 0 -5.988986 -1.483998 0.933936 41 1 0 -5.210762 -0.284924 -3.122146 42 1 0 -3.536261 2.282165 2.316574 43 1 0 3.087455 -1.360552 3.196784 44 1 0 -2.681005 4.529533 -1.087701 45 1 0 5.079857 -0.785909 2.325186 46 1 0 3.137077 -0.249178 -1.471467 47 1 0 7.218652 -0.105697 1.339043 48 1 0 5.296496 0.437579 -2.476495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753217 4.678896 0.000000 4 O 4.610610 4.273448 6.297596 0.000000 5 N 5.075413 3.634326 6.201241 2.932807 0.000000 6 N 2.562361 5.336958 8.722238 3.130781 4.812561 7 N 5.930095 4.755994 6.548416 2.772397 1.351449 8 N 7.155951 5.002671 6.401417 4.786121 2.189792 9 N 9.352612 12.863465 15.806015 9.565716 11.113441 10 C 3.861226 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369706 2.392979 3.841130 12 C 3.672119 2.970091 6.386067 2.407791 1.449849 13 C 5.017566 2.372173 4.139056 2.420126 2.919244 14 C 3.916349 4.081283 6.380558 2.822980 5.029282 15 C 1.749923 4.146203 7.840103 3.023651 4.307093 16 C 5.229513 1.352089 3.591953 3.738444 3.484896 17 C 6.259357 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260722 9.980202 4.400953 5.660572 19 C 6.536788 2.333944 2.345295 4.868713 4.524347 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958782 3.844347 6.111226 4.205505 1.342007 22 C 1.711966 6.009102 10.154421 5.140244 5.872862 23 C 7.497862 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641940 11.141429 5.201261 6.619940 25 C 7.072232 5.396385 6.623936 4.017220 2.090271 26 C 4.702261 8.717108 12.437607 6.550911 7.703106 27 C 4.977247 8.088741 11.096377 4.950355 6.757538 28 C 6.077372 9.996801 13.545226 7.479411 8.732886 29 C 6.294724 9.451915 12.319165 6.119386 7.907768 30 C 6.767010 10.332595 13.496810 7.298348 8.829231 31 C 8.191563 11.724173 14.757902 8.525139 10.069749 32 H 2.767124 2.330294 6.076762 3.305077 4.107624 33 H 3.270274 3.895954 7.443228 2.597012 2.072897 34 H 3.416085 2.314082 6.347148 3.356093 2.059650 35 H 4.385221 4.943761 6.933980 2.538186 5.198794 36 H 4.784489 3.887818 5.443684 3.110896 5.176053 37 H 3.821727 4.585055 7.064812 3.852005 5.940641 38 H 5.207870 4.606869 6.389995 0.977358 2.436844 39 H 6.469666 4.494333 4.497723 2.325242 3.851212 40 H 6.938358 2.570340 2.609920 5.841463 5.229212 41 H 8.360996 5.195092 2.599160 4.755766 5.453668 42 H 5.866380 3.475899 6.139641 4.881690 2.131596 43 H 2.446067 6.819535 11.113693 6.185813 6.699391 44 H 8.005363 6.397228 7.120130 4.610693 3.131567 45 H 4.432916 8.676854 12.666671 7.031653 7.907693 46 H 4.909959 7.485550 10.183959 4.052616 6.152606 47 H 6.775317 10.844843 14.532396 8.508112 9.612495 48 H 7.118627 9.940253 12.447213 6.291025 8.248431 6 7 8 9 10 6 N 0.000000 7 N 5.089756 0.000000 8 N 6.962294 2.254271 0.000000 9 N 7.613656 10.720070 12.707040 0.000000 10 C 3.236111 2.974499 4.501572 10.399928 0.000000 11 C 2.497268 4.452080 5.944640 10.054084 1.562109 12 C 3.588682 2.428991 3.609082 10.455296 1.547260 13 C 4.676350 3.424754 4.416836 11.842287 1.535094 14 C 3.025957 5.383631 7.030084 10.099359 2.553950 15 C 1.299056 4.887191 6.495508 8.873633 2.558866 16 C 5.525420 4.317840 4.703356 12.940517 2.577667 17 C 5.504853 3.703322 4.731745 12.237683 2.548779 18 C 1.377625 5.989767 7.754682 6.865810 4.444786 19 C 6.855857 5.240327 5.256030 14.237156 3.867889 20 C 6.839914 4.732894 5.278793 13.590716 3.844865 21 C 6.058791 2.198944 1.324499 12.298778 3.606750 22 C 2.315191 6.470874 7.940541 7.774516 4.816368 23 C 7.399912 5.388166 5.502558 14.509887 4.332982 24 C 2.454883 6.711280 8.606215 5.395748 5.557892 25 C 6.398716 1.323689 1.353552 11.755292 4.127487 26 C 3.746161 7.843333 9.619987 4.833161 6.829793 27 C 2.830905 6.581741 8.659807 4.833696 5.643392 28 C 4.880748 8.714172 10.557398 3.511203 7.934414 29 C 4.216564 7.593124 9.686657 3.511404 6.934834 30 C 5.074062 8.606679 10.592752 2.591969 7.985343 31 C 6.468612 9.742918 11.734362 1.163411 9.304331 32 H 3.329295 4.966597 6.102449 10.940510 2.143367 33 H 2.969588 2.734580 4.159820 9.483033 2.160987 34 H 4.073797 3.303558 3.919816 11.139317 2.194416 35 H 2.799437 5.293512 7.178722 9.319638 2.834082 36 H 4.064423 5.510551 6.986976 11.066633 2.768377 37 H 3.256818 6.387288 7.988642 10.134031 3.502403 38 H 3.793479 1.917583 4.052118 9.746464 1.934177 39 H 5.279789 3.545460 4.959682 11.539044 2.710646 40 H 7.586652 6.078349 5.814875 15.074830 4.730523 41 H 7.581830 5.306064 5.861909 14.000978 4.714302 42 H 6.412356 3.228129 2.153226 12.904697 4.016952 43 H 3.359317 7.332645 8.684120 7.746324 5.836286 44 H 7.099956 2.103223 2.150471 11.915375 4.961060 45 H 4.111233 8.212531 9.824415 5.633536 7.107011 46 H 2.449646 5.895703 8.055561 5.652301 4.884087 47 H 5.847289 9.635824 11.396535 3.494430 8.904184 48 H 4.844801 7.772544 9.929837 3.495001 7.274329 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070554 0.000000 15 C 1.505916 2.910923 3.876382 2.488147 0.000000 16 C 3.157683 3.105508 1.395984 3.814839 4.491105 17 C 3.574819 3.638272 1.397084 3.634972 4.922864 18 C 3.676253 4.457489 5.915104 4.280832 2.221027 19 C 4.438875 4.407600 2.451923 4.834526 5.829651 20 C 4.749215 4.804647 2.442783 4.687747 6.175916 21 C 4.910041 2.533988 3.634467 6.129086 5.439308 22 C 3.914220 4.585999 6.197345 4.757944 2.438770 23 C 5.074129 5.089101 2.797995 5.178466 6.532462 24 C 4.942932 5.584266 7.054905 5.333704 3.585189 25 C 5.644458 3.479007 4.239415 6.575181 6.147390 26 C 6.174396 6.688606 8.337747 6.626549 4.732203 27 C 5.224118 5.879815 7.088050 5.358381 4.123978 28 C 7.366482 7.826612 9.445922 7.698524 5.979959 29 C 6.587029 7.145036 8.358301 6.633202 5.509673 30 C 7.549176 8.031765 9.460645 7.706560 6.310351 31 C 8.923596 9.356325 10.761257 9.011719 7.720726 32 H 1.094140 2.814855 2.634801 2.149553 2.107356 33 H 2.795894 1.092971 3.466942 4.150201 2.577932 34 H 2.768171 1.089816 2.828857 4.236817 3.133910 35 H 2.167550 4.191154 3.542748 1.090972 2.748347 36 H 2.172171 4.239804 2.696164 1.092973 3.443070 37 H 2.164153 4.703089 4.011677 1.093112 2.718952 38 H 3.222966 2.410524 2.732880 3.787450 3.751569 39 H 3.767040 3.870679 2.131130 3.654323 4.951822 40 H 5.147835 5.092879 3.427757 5.607735 6.468713 41 H 5.633870 5.711213 3.427796 5.397233 7.034110 42 H 5.103306 2.873507 3.943816 6.408264 5.626384 43 H 4.947949 5.465523 7.199439 5.796882 3.498536 44 H 6.490812 4.462057 5.036969 7.289592 6.982589 45 H 6.362582 6.833647 8.594203 6.948821 4.863917 46 H 4.571323 5.317907 6.258471 4.576885 3.717022 47 H 8.305936 8.710367 10.422266 8.681994 6.876316 48 H 7.049436 7.600280 8.617995 6.949395 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648150 6.826298 0.000000 19 C 1.385343 2.783685 8.007246 0.000000 20 C 2.759401 1.391805 8.161026 2.425657 0.000000 21 C 3.782372 4.309047 6.828259 4.544222 4.997717 22 C 6.662787 7.301171 1.373794 8.015698 8.567355 23 C 2.368734 2.386257 8.655555 1.387121 1.386284 24 C 7.925619 7.810050 1.470282 9.276374 9.178205 25 C 4.912537 4.341977 7.251124 5.585461 5.076440 26 C 9.126988 9.158034 2.511219 10.493976 10.524765 27 C 8.142665 7.608423 2.482822 9.441241 8.976466 28 C 10.326758 10.156544 3.780605 11.685633 11.535620 29 C 9.464191 8.777866 3.762844 10.745976 10.135735 30 C 10.483973 9.991996 4.273869 11.806136 11.364951 31 C 11.830740 11.211224 5.702408 13.138372 12.574323 32 H 2.737853 3.859107 4.307597 3.969869 4.826642 33 H 4.140044 4.492533 3.632630 5.471895 5.749118 34 H 2.893290 4.121991 4.799227 4.169378 5.116495 35 H 4.550612 3.846184 4.098477 5.568724 4.994167 36 H 3.347454 3.009945 5.347789 4.129457 3.849083 37 H 4.527765 4.636981 4.296862 5.489776 5.580050 38 H 4.022890 2.899623 4.939121 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867722 2.148174 40 H 2.152979 3.867071 8.657552 1.083442 3.411898 41 H 3.843480 2.165798 8.929877 3.401673 1.084156 42 H 3.715685 4.803228 7.103191 4.406093 5.371588 43 H 7.581584 8.340987 2.220599 8.923550 9.593706 44 H 5.798804 4.892127 7.953611 6.368398 5.533188 45 H 9.239602 9.540144 2.745860 10.611006 10.882763 46 H 7.393682 6.663148 2.671016 8.644899 8.016469 47 H 11.250666 11.179913 4.655729 12.619301 12.558665 48 H 9.812826 8.870167 4.630148 11.038678 10.193148 21 22 23 24 25 21 C 0.000000 22 C 6.876651 0.000000 23 C 5.078189 8.854898 0.000000 24 C 7.824573 2.538564 9.812296 0.000000 25 C 2.091044 7.662740 5.632870 7.947948 0.000000 26 C 8.829333 3.025448 11.106014 1.403794 9.023690 27 C 8.036867 3.778161 9.784887 1.403226 7.812216 28 C 9.876147 4.409442 12.213771 2.425970 9.857458 29 C 9.171659 4.960038 11.020400 2.426864 8.756723 30 C 10.036654 5.219096 12.180705 2.803779 9.740242 31 C 11.265852 6.624002 13.452534 4.232337 10.820488 32 H 4.950262 4.211221 4.844609 5.688425 6.038155 33 H 3.198081 3.824760 6.131997 4.665067 3.871316 34 H 2.646751 4.615206 5.107985 6.066469 4.137748 35 H 6.410846 4.871564 5.727254 4.901601 6.527968 36 H 6.153635 5.781594 4.315879 6.398569 6.582419 37 H 7.009740 4.634223 5.932771 5.355347 7.593267 38 H 3.677089 5.671039 5.124260 5.635886 3.138828 39 H 4.687619 7.285941 3.372894 7.435121 4.276391 40 H 5.058653 8.515406 2.162745 9.990319 6.336681 41 H 5.779246 9.440000 2.145544 9.850809 5.539168 42 H 1.081145 6.945180 5.176070 8.214192 3.150664 43 H 7.614909 1.080595 9.826305 2.948789 8.471264 44 H 3.136798 8.480334 6.223310 8.509461 1.081494 45 H 8.945761 2.727639 11.342260 2.165853 9.366070 46 H 7.472811 4.044677 8.889756 2.147375 7.148050 47 H 10.704951 5.068019 13.198544 3.408811 10.744948 48 H 9.528040 5.902219 11.180890 3.410001 8.893732 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520931 8.394570 33 H 5.708425 5.023755 6.822048 6.258335 7.064837 34 H 7.066100 6.560734 8.293965 7.866595 8.653626 35 H 6.255871 4.668983 7.193459 5.858933 7.028335 36 H 7.707191 6.350288 8.764378 7.592836 8.719458 37 H 6.542144 5.514582 7.633494 6.769554 7.737460 38 H 6.934627 5.331838 7.797805 6.407223 7.572423 39 H 8.812574 7.055137 9.703359 8.132259 9.405399 40 H 11.149419 10.262824 12.389795 11.595001 12.599702 41 H 11.223669 9.517518 12.161544 10.599233 11.882329 42 H 9.151751 8.583962 10.278314 9.774442 10.567563 43 H 2.916965 4.325222 4.253996 5.325393 5.300530 44 H 9.582570 8.226101 10.304245 9.050233 10.063719 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872975 2.146668 3.397595 47 H 2.146508 3.873730 1.084727 3.410566 2.159932 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384786 3.251650 0.000000 34 H 10.016947 2.606221 1.778850 0.000000 35 H 8.269236 3.059450 4.266818 4.749617 0.000000 36 H 9.998140 2.496747 4.716831 4.526857 1.776020 37 H 9.044995 2.473780 4.854939 4.877593 1.774120 38 H 8.742497 4.034330 2.601249 3.460971 3.493045 39 H 10.555993 4.319698 4.530221 4.581097 3.546430 40 H 13.958612 4.494195 6.149632 4.650787 6.437665 41 H 13.028855 5.806658 6.602042 6.115928 5.556299 42 H 11.842557 4.914957 3.580113 2.546625 6.846562 43 H 6.634817 5.143027 4.667067 5.398031 5.927127 44 H 11.047480 6.969088 4.766396 5.189974 7.122485 45 H 4.580812 6.844865 5.865827 7.050641 6.737491 46 H 4.596481 5.573977 4.588209 6.089791 3.781736 47 H 2.676233 8.956402 7.684923 9.113091 8.222560 48 H 2.676185 8.049024 6.780375 8.413812 6.059053 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990468 4.822309 0.000000 39 H 3.172061 4.712608 2.411790 0.000000 40 H 4.930488 6.132246 6.056359 4.951074 0.000000 41 H 4.521868 6.288925 4.768182 2.498500 4.300607 42 H 6.420142 7.187046 4.508410 5.357727 4.702290 43 H 6.815461 5.592501 6.667493 8.347236 9.355079 44 H 7.266482 8.339001 3.662842 4.660633 7.154880 45 H 8.032706 6.783870 7.431867 9.306695 11.177754 46 H 5.499931 4.866887 4.470414 6.054669 9.518181 47 H 9.758764 8.563488 8.810081 10.753456 13.285538 48 H 7.825631 7.159776 6.524762 8.119460 11.945108 41 42 43 44 45 41 H 0.000000 42 H 6.242882 0.000000 43 H 10.485526 7.610373 0.000000 44 H 5.806688 4.167878 9.291127 0.000000 45 H 11.654237 9.146072 2.249346 10.006633 0.000000 46 H 8.509550 8.080247 4.798977 7.538795 4.298494 47 H 13.206993 11.060091 4.700281 11.197217 2.451451 48 H 10.551841 10.217319 6.348167 9.072671 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741423 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2526233270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000000 0.000000 0.000002 Rot= 1.000000 -0.000002 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1636 1437. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2054. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3144 592. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000420 -0.000003189 -0.000001929 2 9 0.000000348 -0.000002312 -0.000000656 3 9 -0.000000118 0.000001460 -0.000000233 4 8 -0.000000248 0.000001625 0.000000683 5 7 -0.000000111 -0.000000694 0.000002861 6 7 0.000000027 -0.000000107 -0.000001301 7 7 -0.000000113 0.000000386 0.000003767 8 7 -0.000000057 -0.000001231 0.000005475 9 7 -0.000000345 0.000002353 0.000000032 10 6 -0.000000028 0.000000086 0.000000036 11 6 0.000000234 -0.000000469 -0.000001780 12 6 0.000000135 -0.000001414 0.000001313 13 6 0.000000045 0.000000375 0.000000176 14 6 -0.000000043 0.000001131 -0.000002786 15 6 0.000000091 -0.000001037 -0.000001710 16 6 0.000000199 -0.000000740 -0.000000671 17 6 -0.000000267 0.000002037 0.000000310 18 6 0.000000423 -0.000001275 -0.000001516 19 6 -0.000000112 -0.000000463 -0.000000673 20 6 -0.000000212 0.000002368 0.000000239 21 6 0.000000000 -0.000001940 0.000003861 22 6 0.000000255 -0.000002749 -0.000001811 23 6 -0.000000193 0.000001005 0.000000051 24 6 0.000000033 -0.000000406 -0.000001345 25 6 -0.000000070 0.000000099 0.000004929 26 6 0.000000277 -0.000001329 -0.000001290 27 6 -0.000000086 0.000001141 -0.000000577 28 6 0.000000189 -0.000000612 -0.000001177 29 6 -0.000000250 0.000001968 -0.000000363 30 6 -0.000000160 0.000000990 -0.000000361 31 6 -0.000000073 0.000001875 -0.000000325 32 1 0.000000199 -0.000001329 -0.000002101 33 1 0.000000122 -0.000001517 0.000001405 34 1 0.000000256 -0.000002500 0.000000889 35 1 -0.000000176 0.000002060 -0.000002419 36 1 -0.000000107 0.000001560 -0.000002936 37 1 0.000000078 0.000000681 -0.000004111 38 1 -0.000000228 0.000001510 0.000001778 39 1 -0.000000400 0.000002957 0.000000634 40 1 0.000000237 -0.000001431 -0.000000846 41 1 -0.000000437 0.000003574 0.000000533 42 1 0.000000226 -0.000003026 0.000003420 43 1 0.000000448 -0.000003807 -0.000002101 44 1 -0.000000378 0.000001231 0.000006060 45 1 0.000000346 -0.000002691 -0.000001597 46 1 -0.000000226 0.000001905 -0.000000663 47 1 0.000000207 -0.000001348 -0.000001092 48 1 -0.000000355 0.000003241 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006060 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000059 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= 2.23D-11 DEPred=-1.36D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 9.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-6.04736858D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621607D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85445 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92019 A19 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 0.00000 0.00000 1.90527 A27 2.14809 -0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 -0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12094 -0.00000 0.00000 -0.00001 -0.00001 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72555 0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00001 -0.00001 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00000 -0.00000 -3.11946 D13 2.12778 -0.00000 0.00000 -0.00001 -0.00001 2.12777 D14 -2.06822 -0.00000 0.00000 -0.00001 -0.00001 -2.06824 D15 -0.01046 -0.00000 0.00000 -0.00001 -0.00001 -0.01047 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00001 0.00001 -3.11543 D19 0.03299 0.00000 0.00000 0.00001 0.00001 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 0.00001 0.00001 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00001 -0.00001 0.00546 D23 -3.13711 -0.00000 0.00000 -0.00001 -0.00001 -3.13712 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00001 -0.00001 -0.92455 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24659 D32 -2.98884 -0.00000 0.00000 -0.00001 -0.00001 -2.98886 D33 -2.99463 -0.00000 0.00000 -0.00001 -0.00001 -2.99465 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82351 D35 1.22424 -0.00000 0.00000 -0.00001 -0.00001 1.22423 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00001 1.17166 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89264 -0.00000 0.00000 -0.00001 -0.00001 -0.89265 D39 1.15747 -0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12352 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12354 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00001 -0.00001 -3.06325 D57 -1.07252 -0.00000 0.00000 -0.00001 -0.00001 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00001 -0.00001 3.10739 D59 1.01956 -0.00000 0.00000 -0.00001 -0.00001 1.01955 D60 -3.11782 -0.00000 0.00000 -0.00001 -0.00001 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00001 -0.00001 1.06209 D62 -1.02573 -0.00000 0.00000 -0.00001 -0.00001 -1.02574 D63 1.92719 -0.00000 0.00000 -0.00002 -0.00002 1.92717 D64 -1.24574 -0.00000 0.00000 -0.00003 -0.00003 -1.24577 D65 -2.17266 0.00000 0.00000 -0.00002 -0.00002 -2.17268 D66 0.93760 -0.00000 0.00000 -0.00003 -0.00003 0.93757 D67 -0.11051 -0.00000 0.00000 -0.00002 -0.00002 -0.11053 D68 2.99975 -0.00000 0.00000 -0.00003 -0.00003 2.99972 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 0.00000 0.00000 0.00000 3.13561 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00001 0.00001 -3.14053 D88 -0.00185 0.00000 0.00000 0.00001 0.00001 -0.00185 D89 -3.12054 0.00000 0.00000 0.00003 0.00003 -3.12052 D90 0.02137 0.00000 0.00000 0.00002 0.00002 0.02139 D91 0.01993 0.00000 0.00000 0.00002 0.00002 0.01996 D92 -3.12134 -0.00000 0.00000 0.00002 0.00002 -3.12132 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00001 0.00001 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.574587D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751644 -1.713739 2.562437 2 9 0 -3.569252 -1.143973 1.731341 3 9 0 -7.010159 -1.112420 -1.439027 4 8 0 -0.873667 0.291298 -1.258001 5 7 0 -2.131495 2.040660 0.731710 6 7 0 1.550478 -1.017432 0.229474 7 7 0 -1.824224 2.743520 -0.380939 8 7 0 -3.485789 3.761310 0.752660 9 7 0 8.661960 0.927479 -1.671033 10 6 0 -1.561458 -0.209423 -0.138593 11 6 0 -0.886580 -1.561853 0.255940 12 6 0 -1.438718 0.801561 1.026250 13 6 0 -3.038259 -0.457410 -0.476345 14 6 0 -0.805180 -2.513022 -0.941179 15 6 0 0.478588 -1.382870 0.865911 16 6 0 -3.968996 -0.908071 0.461420 17 6 0 -3.519358 -0.241660 -1.770114 18 6 0 2.652351 -0.968137 1.054880 19 6 0 -5.304107 -1.135629 0.170090 20 6 0 -4.850920 -0.455915 -2.113857 21 6 0 -3.123003 2.659218 1.391468 22 6 0 2.404353 -1.315375 2.360726 23 6 0 -5.722289 -0.899879 -1.131312 24 6 0 3.949175 -0.565484 0.491101 25 6 0 -2.666685 3.762967 -0.324918 26 6 0 5.113468 -0.519689 1.274022 27 6 0 4.035000 -0.215435 -0.865048 28 6 0 6.325607 -0.137001 0.724145 29 6 0 5.242187 0.168871 -1.426844 30 6 0 6.397491 0.210499 -0.633525 31 6 0 7.645539 0.605653 -1.205369 32 1 0 -1.526735 -2.011904 1.020662 33 1 0 -0.380816 1.026773 1.183439 34 1 0 -1.859980 0.400832 1.948016 35 1 0 -0.152243 -2.099633 -1.711245 36 1 0 -1.796746 -2.677380 -1.370566 37 1 0 -0.403596 -3.479031 -0.624239 38 1 0 -1.072812 1.246486 -1.314431 39 1 0 -2.815682 0.097158 -2.521982 40 1 0 -5.988979 -1.484048 0.933897 41 1 0 -5.210735 -0.284930 -3.122168 42 1 0 -3.536336 2.282130 2.316581 43 1 0 3.087459 -1.360473 3.196798 44 1 0 -2.681082 4.529543 -1.087664 45 1 0 5.079881 -0.785931 2.325174 46 1 0 3.137090 -0.249167 -1.471468 47 1 0 7.218686 -0.105769 1.339016 48 1 0 5.296518 0.437540 -2.476510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753221 4.678896 0.000000 4 O 4.610592 4.273448 6.297597 0.000000 5 N 5.075389 3.634322 6.201240 2.932807 0.000000 6 N 2.562361 5.336971 8.722237 3.130788 4.812598 7 N 5.930069 4.755991 6.548415 2.772398 1.351449 8 N 7.155928 5.002658 6.401400 4.786118 2.189791 9 N 9.352614 12.863499 15.806021 9.565746 11.113551 10 C 3.861214 2.898495 5.674052 1.406006 2.478960 11 C 2.833156 3.090011 6.369704 2.392980 3.841130 12 C 3.672097 2.970090 6.386068 2.407790 1.449849 13 C 5.017561 2.372172 4.139056 2.420126 2.919241 14 C 3.916360 4.081268 6.380540 2.822990 5.029283 15 C 1.749924 4.146209 7.840102 3.023645 4.307099 16 C 5.229514 1.352089 3.591953 3.738443 3.484894 17 C 6.259352 3.616193 3.612967 2.746996 3.659819 18 C 2.537979 6.260740 9.980205 4.400954 5.660608 19 C 6.536793 2.333944 2.345295 4.868713 4.524345 20 C 7.405307 4.111162 2.355570 4.136346 4.661052 21 C 5.958760 3.844336 6.111213 4.205502 1.342007 22 C 1.711966 6.009115 10.154424 5.140233 5.872868 23 C 7.497864 3.590255 1.341071 4.994406 5.001142 24 C 3.979086 7.641963 11.141433 5.201273 6.620003 25 C 7.072207 5.396377 6.623926 4.017219 2.090271 26 C 4.702263 8.717138 12.437616 6.550925 7.703180 27 C 4.977248 8.088762 11.096376 4.950373 6.757608 28 C 6.077375 9.996833 13.545236 7.479431 8.732974 29 C 6.294724 9.451939 12.319165 6.119409 7.907853 30 C 6.767011 10.332626 13.496815 7.298372 8.829324 31 C 8.191565 11.724206 14.757908 8.525166 10.069852 32 H 2.767126 2.330289 6.076766 3.305078 4.107616 33 H 3.270246 3.895954 7.443229 2.597009 2.072897 34 H 3.416066 2.314083 6.347151 3.356093 2.059650 35 H 4.385234 4.943747 6.933953 2.538194 5.198798 36 H 4.784497 3.887794 5.443662 3.110915 5.176053 37 H 3.821746 4.585044 7.064800 3.852012 5.940642 38 H 5.207848 4.606868 6.389996 0.977358 2.436845 39 H 6.469658 4.494334 4.497722 2.325244 3.851211 40 H 6.938365 2.570340 2.609920 5.841463 5.229209 41 H 8.360993 5.195092 2.599159 4.755767 5.453666 42 H 5.866361 3.475884 6.139625 4.881686 2.131596 43 H 2.446067 6.819549 11.113698 6.185798 6.699392 44 H 8.005338 6.397220 7.120120 4.610694 3.131566 45 H 4.432918 8.676886 12.666684 7.031664 7.907762 46 H 4.909960 7.485565 10.183954 4.052633 6.152665 47 H 6.775320 10.844879 14.532408 8.508133 9.612589 48 H 7.118628 9.940276 12.447210 6.291051 8.248518 6 7 8 9 10 6 N 0.000000 7 N 5.089791 0.000000 8 N 6.962333 2.254271 0.000000 9 N 7.613657 10.720186 12.707190 0.000000 10 C 3.236124 2.974500 4.501567 10.399961 0.000000 11 C 2.497268 4.452081 5.944635 10.054084 1.562109 12 C 3.588716 2.428991 3.609081 10.455376 1.547260 13 C 4.676357 3.424753 4.416824 11.842310 1.535094 14 C 3.025945 5.383637 7.030078 10.099330 2.553951 15 C 1.299056 4.887194 6.495514 8.873634 2.558866 16 C 5.525428 4.317839 4.703343 12.940543 2.577666 17 C 5.504854 3.703321 4.731732 12.237696 2.548779 18 C 1.377625 5.989799 7.754726 6.865811 4.444797 19 C 6.855861 5.240326 5.256014 14.237176 3.867888 20 C 6.839912 4.732893 5.278777 13.590724 3.844864 21 C 6.058829 2.198945 1.324499 12.298910 3.606745 22 C 2.315190 6.470874 7.940552 7.774517 4.816366 23 C 7.399912 5.388165 5.502542 14.509899 4.332982 24 C 2.454884 6.711341 8.606291 5.395748 5.557911 25 C 6.398752 1.323689 1.353553 11.755434 4.127484 26 C 3.746161 7.843405 9.620083 4.833160 6.829816 27 C 2.830906 6.581814 8.659893 4.833696 5.643414 28 C 4.880749 8.714261 10.557515 3.511202 7.934442 29 C 4.216565 7.593214 9.686765 3.511404 6.934861 30 C 5.074063 8.606776 10.592874 2.591969 7.985372 31 C 6.468613 9.743027 11.734501 1.163411 9.304363 32 H 3.329293 4.966592 6.102436 10.940507 2.143366 33 H 2.969633 2.734579 4.159822 9.483125 2.160987 34 H 4.073829 3.303558 3.919814 11.139394 2.194417 35 H 2.799429 5.293521 7.178719 9.319613 2.834081 36 H 4.064415 5.510560 6.986966 11.066608 2.768380 37 H 3.256794 6.387293 7.988636 10.133973 3.502404 38 H 3.793497 1.917586 4.052118 9.746523 1.934177 39 H 5.279789 3.545460 4.959670 11.539056 2.710648 40 H 7.586657 6.078347 5.814860 15.074851 4.730523 41 H 7.581825 5.306063 5.861894 14.000979 4.714302 42 H 6.412394 3.228129 2.153226 12.904827 4.016946 43 H 3.359316 7.332639 8.684127 7.746326 5.836282 44 H 7.099992 2.103223 2.150471 11.915527 4.961058 45 H 4.111233 8.212596 9.824505 5.633536 7.107032 46 H 2.449647 5.895766 8.055631 5.652301 4.884106 47 H 5.847289 9.635918 11.396661 3.494429 8.904213 48 H 4.844802 7.772640 9.929949 3.495001 7.274356 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527006 2.530085 0.000000 14 C 1.531156 3.906226 3.070546 0.000000 15 C 1.505915 2.910929 3.876382 2.488147 0.000000 16 C 3.157680 3.105508 1.395983 3.814823 4.491107 17 C 3.574819 3.638272 1.397085 3.634967 4.922861 18 C 3.676253 4.457521 5.915111 4.280823 2.221027 19 C 4.438872 4.407601 2.451923 4.834508 5.829653 20 C 4.749214 4.804647 2.442783 4.687736 6.175914 21 C 4.910036 2.533987 3.634456 6.129079 5.439315 22 C 3.914219 4.586004 6.197346 4.757944 2.438770 23 C 5.074127 5.089101 2.797996 5.178450 6.532461 24 C 4.942932 5.584316 7.054918 5.333688 3.585189 25 C 5.644456 3.479006 4.239407 6.575181 6.147394 26 C 6.174396 6.688664 8.337764 6.626529 4.732204 27 C 5.224117 5.879870 7.088063 5.358362 4.123978 28 C 7.366482 7.826679 9.445942 7.698500 5.979960 29 C 6.587029 7.145100 8.358317 6.633179 5.509674 30 C 7.549176 8.031835 9.460665 7.706535 6.310352 31 C 8.923596 9.356401 10.761279 9.011692 7.720727 32 H 1.094141 2.814847 2.634803 2.149553 2.107356 33 H 2.795896 1.092971 3.466941 4.150208 2.577941 34 H 2.768170 1.089816 2.828859 4.236814 3.133918 35 H 2.167550 4.191160 3.542734 1.090972 2.748350 36 H 2.172171 4.239804 2.696156 1.092973 3.443070 37 H 2.164153 4.703090 4.011672 1.093112 2.718949 38 H 3.222967 2.410525 2.732880 3.787459 3.751566 39 H 3.767042 3.870679 2.131131 3.654325 4.951819 40 H 5.147831 5.092879 3.427757 5.607715 6.468715 41 H 5.633868 5.711213 3.427796 5.397224 7.034106 42 H 5.103298 2.873506 3.943804 6.408251 5.626391 43 H 4.947948 5.465524 7.199439 5.796884 3.498535 44 H 6.490811 4.462057 5.036962 7.289594 6.982593 45 H 6.362581 6.833701 8.594221 6.948802 4.863917 46 H 4.571324 5.317954 6.258480 4.576870 3.717023 47 H 8.305936 8.710437 10.422289 8.681969 6.876318 48 H 7.049436 7.600345 8.618010 6.949372 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648161 6.826299 0.000000 19 C 1.385344 2.783685 8.007255 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782360 4.309036 6.828302 4.544210 4.997704 22 C 6.662794 7.301168 1.373794 8.015706 8.567353 23 C 2.368734 2.386258 8.655559 1.387120 1.386285 24 C 7.925634 7.810055 1.470282 9.276387 9.178207 25 C 4.912529 4.341967 7.251161 5.585452 5.076430 26 C 9.127010 9.158043 2.511220 10.493994 10.524771 27 C 8.142679 7.608427 2.482822 9.441249 8.976465 28 C 10.326782 10.156556 3.780606 11.685653 11.535628 29 C 9.464208 8.777873 3.762843 10.745987 10.135736 30 C 10.483995 9.992006 4.273870 11.806153 11.364956 31 C 11.830764 11.211236 5.702409 13.138390 12.574329 32 H 2.737853 3.859112 4.307596 3.969870 4.826647 33 H 4.140044 4.492532 3.632671 5.471896 5.749117 34 H 2.893293 4.121993 4.799261 4.169381 5.116498 35 H 4.550593 3.846167 4.098473 5.568701 4.994144 36 H 3.347431 3.009945 5.347782 4.129431 3.849073 37 H 4.527755 4.636979 4.296842 5.489763 5.580043 38 H 4.022890 2.899623 4.939133 5.077611 4.220349 39 H 3.352806 1.084095 6.620286 3.867723 2.148173 40 H 2.152978 3.867071 8.657563 1.083442 3.411898 41 H 3.843479 2.165798 8.929874 3.401672 1.084156 42 H 3.715669 4.803215 7.103236 4.406077 5.371573 43 H 7.581591 8.340983 2.220598 8.923559 9.593703 44 H 5.798796 4.892118 7.953647 6.368389 5.533178 45 H 9.239625 9.540154 2.745860 10.611027 10.882772 46 H 7.393691 6.663148 2.671016 8.644902 8.016465 47 H 11.250693 11.179926 4.655730 12.619324 12.558675 48 H 9.812841 8.870174 4.630147 11.038687 10.193148 21 22 23 24 25 21 C 0.000000 22 C 6.876664 0.000000 23 C 5.078176 8.854901 0.000000 24 C 7.824645 2.538565 9.812302 0.000000 25 C 2.091044 7.662745 5.632861 7.948018 0.000000 26 C 8.829422 3.025450 11.106026 1.403795 9.023776 27 C 8.036946 3.778161 9.784889 1.403225 7.812299 28 C 9.876254 4.409444 12.213784 2.425971 9.857566 29 C 9.171757 4.960038 11.020404 2.426864 8.756828 30 C 10.036764 5.219097 12.180714 2.803780 9.740357 31 C 11.265975 6.624003 13.452544 4.232337 10.820620 32 H 4.950248 4.211220 4.844612 5.688423 6.038146 33 H 3.198084 3.824765 6.131997 4.665130 3.871317 34 H 2.646749 4.615217 5.107988 6.066519 4.137747 35 H 6.410843 4.871569 5.727229 4.901588 6.527971 36 H 6.153622 5.781594 4.315859 6.398556 6.582420 37 H 7.009732 4.634221 5.932760 5.355312 7.593267 38 H 3.677088 5.671030 5.124261 5.635915 3.138828 39 H 4.687610 7.285935 3.372894 7.435123 4.276382 40 H 5.058640 8.515416 2.162745 9.990332 6.336672 41 H 5.779234 9.439995 2.145544 9.850807 5.539158 42 H 1.081145 6.945197 5.176054 8.214265 3.150664 43 H 7.614918 1.080595 9.826309 2.948789 8.471263 44 H 3.136799 8.480337 6.223301 8.509531 1.081494 45 H 8.945847 2.727642 11.342273 2.165852 9.366149 46 H 7.472875 4.044677 8.889754 2.147374 7.148119 47 H 10.705066 5.068022 13.198559 3.408812 10.745062 48 H 9.528139 5.902219 11.180892 3.410001 8.893842 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790225 1.385859 2.427779 0.000000 30 C 2.412596 2.411718 1.403278 1.402075 0.000000 31 C 3.718220 3.718333 2.452913 2.452739 1.428558 32 H 6.810520 6.141343 8.078518 7.520928 8.394567 33 H 5.708494 5.023824 6.822128 6.258413 7.064921 34 H 7.066159 6.560785 8.294032 7.866655 8.653693 35 H 6.255857 4.668967 7.193440 5.858913 7.028314 36 H 7.707174 6.350275 8.764358 7.592819 8.719438 37 H 6.542102 5.514543 7.633445 6.769508 7.737409 38 H 6.934661 5.331876 7.797848 6.407270 7.572472 39 H 8.812580 7.055139 9.703367 8.132264 9.405406 40 H 11.149440 10.262833 12.389817 11.595013 12.599720 41 H 11.223670 9.517513 12.161546 10.599229 11.882328 42 H 9.151843 8.584039 10.278422 9.774536 10.567672 43 H 2.916967 4.325221 4.253998 5.325393 5.300531 44 H 9.582658 8.226186 10.304356 9.050343 10.063840 45 H 1.084866 3.405108 2.129844 3.875000 3.388637 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875085 2.148165 3.410765 1.084866 2.158769 31 32 33 34 35 31 C 0.000000 32 H 9.794765 0.000000 33 H 8.384875 3.251643 0.000000 34 H 10.017020 2.606211 1.778850 0.000000 35 H 8.269213 3.059450 4.266831 4.749619 0.000000 36 H 9.998117 2.496745 4.716837 4.526851 1.776020 37 H 9.044940 2.473782 4.854945 4.877590 1.774119 38 H 8.742552 4.034329 2.601246 3.460971 3.493054 39 H 10.556002 4.319705 4.530220 4.581099 3.546420 40 H 13.958632 4.494195 6.149633 4.650789 6.437640 41 H 13.028855 5.806664 6.602040 6.115930 5.556276 42 H 11.842679 4.914940 3.580117 2.546623 6.846554 43 H 6.634819 5.143026 4.667065 5.398038 5.927133 44 H 11.047619 6.969081 4.766396 5.189973 7.122490 45 H 4.580812 6.844862 5.865891 7.050697 6.737478 46 H 4.596481 5.573976 4.588269 6.089834 3.781723 47 H 2.676232 8.956399 7.685004 9.113161 8.222541 48 H 2.676184 8.049022 6.780453 8.413872 6.059032 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990484 4.822316 0.000000 39 H 3.172074 4.712612 2.411790 0.000000 40 H 4.930458 6.132230 6.056360 4.951074 0.000000 41 H 4.521864 6.288920 4.768182 2.498499 4.300606 42 H 6.420122 7.187033 4.508409 5.357717 4.702272 43 H 6.815462 5.592502 6.667479 8.347228 9.355091 44 H 7.266487 8.339003 3.662843 4.660625 7.154870 45 H 8.032688 6.783830 7.431896 9.306701 11.177777 46 H 5.499922 4.866855 4.470449 6.054669 9.518185 47 H 9.758742 8.563437 8.810126 10.753466 13.285563 48 H 7.825614 7.159730 6.524813 8.119465 11.945117 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.485522 7.610388 0.000000 44 H 5.806678 4.167879 9.291124 0.000000 45 H 11.654241 9.146161 2.249349 10.006712 0.000000 46 H 8.509540 8.080308 4.798976 7.538866 4.298493 47 H 13.206998 11.060207 4.700284 11.197335 2.451452 48 H 10.551834 10.217413 6.348166 9.072788 4.959837 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741432 0.0622860 0.0594939 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2512586670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000000 -0.000001 -0.000002 Rot= 1.000000 0.000002 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1345 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2536 2089. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000518 -0.000003083 -0.000002299 2 9 0.000000239 -0.000002319 -0.000000888 3 9 -0.000000204 0.000001402 -0.000000229 4 8 -0.000000136 0.000001322 0.000000514 5 7 0.000000191 -0.000001439 0.000002977 6 7 0.000000109 -0.000000412 -0.000001485 7 7 -0.000000292 0.000000331 0.000003788 8 7 -0.000000104 -0.000000919 0.000004959 9 7 -0.000000217 0.000002484 -0.000000048 10 6 -0.000000007 0.000000101 0.000000152 11 6 -0.000000037 -0.000000283 -0.000001545 12 6 0.000000085 -0.000001260 0.000001302 13 6 -0.000000155 0.000000479 -0.000000205 14 6 -0.000000002 0.000001059 -0.000002938 15 6 0.000000282 -0.000001098 -0.000001577 16 6 0.000000000 -0.000000781 -0.000000154 17 6 -0.000000237 0.000001944 0.000000343 18 6 -0.000000042 -0.000001120 -0.000001333 19 6 0.000000281 -0.000000482 -0.000000315 20 6 -0.000000366 0.000002349 0.000000286 21 6 0.000000219 -0.000001827 0.000003811 22 6 0.000000529 -0.000002901 -0.000001910 23 6 -0.000000057 0.000001230 -0.000000397 24 6 0.000000170 -0.000000508 -0.000000936 25 6 -0.000000350 0.000000452 0.000005330 26 6 0.000000122 -0.000001408 -0.000001239 27 6 -0.000000156 0.000001320 -0.000000936 28 6 0.000000016 -0.000000648 -0.000000759 29 6 -0.000000150 0.000001954 -0.000000518 30 6 -0.000000032 0.000001094 -0.000000794 31 6 -0.000000377 0.000001686 -0.000000158 32 1 0.000000289 -0.000001369 -0.000002170 33 1 0.000000130 -0.000001481 0.000001464 34 1 0.000000282 -0.000002500 0.000000855 35 1 -0.000000135 0.000002080 -0.000002469 36 1 -0.000000048 0.000001603 -0.000002882 37 1 0.000000043 0.000000775 -0.000004087 38 1 -0.000000275 0.000001558 0.000001850 39 1 -0.000000341 0.000002943 0.000000659 40 1 0.000000159 -0.000001445 -0.000000824 41 1 -0.000000452 0.000003585 0.000000513 42 1 0.000000239 -0.000003029 0.000003456 43 1 0.000000633 -0.000003822 -0.000001878 44 1 -0.000000346 0.000001155 0.000006088 45 1 0.000000389 -0.000002619 -0.000001565 46 1 -0.000000174 0.000001938 -0.000000629 47 1 0.000000184 -0.000001352 -0.000001028 48 1 -0.000000416 0.000003260 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006088 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000073 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= 6.37D-12 DEPred=-1.57D-11 R=-4.04D-01 Trust test=-4.04D-01 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-9.17689143D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621609D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85445 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92019 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 -0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89932 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09842 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00001 0.00001 3.12094 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80482 0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 0.00000 0.00000 -0.72555 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 0.00000 0.00000 0.00001 0.00001 3.11397 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11946 -0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12777 0.00000 0.00000 0.00001 0.00001 2.12778 D14 -2.06824 0.00000 0.00000 0.00001 0.00001 -2.06822 D15 -0.01047 0.00000 0.00000 0.00001 0.00001 -0.01046 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00001 -0.00001 -3.11544 D19 0.03300 -0.00000 0.00000 -0.00001 -0.00001 0.03299 D20 -0.00835 -0.00000 0.00000 -0.00001 -0.00001 -0.00835 D21 -3.12057 -0.00000 0.00000 -0.00001 -0.00001 -3.12058 D22 0.00546 0.00000 0.00000 0.00001 0.00001 0.00547 D23 -3.13712 0.00000 0.00000 0.00001 0.00001 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92455 0.00000 0.00000 0.00001 0.00001 -0.92453 D31 1.24659 0.00000 0.00000 0.00001 0.00001 1.24660 D32 -2.98886 0.00000 0.00000 0.00001 0.00001 -2.98884 D33 -2.99465 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82351 0.00000 0.00000 0.00001 0.00001 -0.82350 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22424 D36 1.17166 0.00000 0.00000 0.00001 0.00001 1.17167 D37 -2.94039 0.00000 0.00000 0.00001 0.00001 -2.94038 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89264 D39 1.15748 0.00000 0.00000 -0.00000 -0.00000 1.15747 D40 -0.92715 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00001 -0.00001 1.12352 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98933 D53 2.15723 0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00001 0.00001 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00001 0.00001 -3.06324 D57 -1.07253 0.00000 0.00000 0.00001 0.00001 -1.07252 D58 3.10739 0.00000 0.00000 0.00001 0.00001 3.10740 D59 1.01955 0.00000 0.00000 0.00001 0.00001 1.01956 D60 -3.11782 0.00000 0.00000 0.00001 0.00001 -3.11782 D61 1.06209 0.00000 0.00000 0.00001 0.00001 1.06210 D62 -1.02574 0.00000 0.00000 0.00001 0.00001 -1.02573 D63 1.92717 0.00000 0.00000 0.00002 0.00002 1.92719 D64 -1.24577 0.00000 0.00000 0.00003 0.00003 -1.24574 D65 -2.17268 -0.00000 0.00000 0.00002 0.00002 -2.17266 D66 0.93757 0.00000 0.00000 0.00003 0.00003 0.93760 D67 -0.11053 0.00000 0.00000 0.00002 0.00002 -0.11051 D68 2.99972 0.00000 0.00000 0.00003 0.00003 2.99975 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13561 -0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00787 D85 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 D86 3.13867 -0.00000 0.00000 -0.00001 -0.00001 3.13866 D87 -3.14053 -0.00000 0.00000 -0.00001 -0.00001 -3.14054 D88 -0.00185 -0.00000 0.00000 -0.00001 -0.00001 -0.00185 D89 -3.12052 -0.00000 0.00000 -0.00005 -0.00005 -3.12057 D90 0.02139 -0.00000 0.00000 -0.00005 -0.00005 0.02135 D91 0.01996 -0.00000 0.00000 -0.00005 -0.00005 0.01991 D92 -3.12132 0.00000 0.00000 -0.00004 -0.00004 -3.12136 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00215 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00198 D103 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 -0.00001 -0.00001 -3.13993 D105 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14064 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00001 0.00001 3.13989 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 -0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.224589D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751641 -1.713823 2.562414 2 9 0 -3.569246 -1.143962 1.731353 3 9 0 -7.010184 -1.112362 -1.438981 4 8 0 -0.873667 0.291252 -1.258025 5 7 0 -2.131445 2.040647 0.731690 6 7 0 1.550466 -1.017461 0.229465 7 7 0 -1.824172 2.743495 -0.380966 8 7 0 -3.485697 3.761331 0.752648 9 7 0 8.661919 0.927598 -1.670993 10 6 0 -1.561455 -0.209451 -0.138606 11 6 0 -0.886591 -1.561889 0.255926 12 6 0 -1.438687 0.801537 1.026230 13 6 0 -3.038263 -0.457417 -0.476342 14 6 0 -0.805201 -2.513056 -0.941195 15 6 0 0.478579 -1.382919 0.865897 16 6 0 -3.968999 -0.908058 0.461435 17 6 0 -3.519371 -0.241665 -1.770108 18 6 0 2.652338 -0.968171 1.054873 19 6 0 -5.304116 -1.135593 0.170119 20 6 0 -4.850940 -0.455898 -2.113837 21 6 0 -3.122928 2.659234 1.391458 22 6 0 2.404346 -1.315442 2.360711 23 6 0 -5.722307 -0.899842 -1.131281 24 6 0 3.949157 -0.565486 0.491103 25 6 0 -2.666608 3.762963 -0.324939 26 6 0 5.113436 -0.519638 1.274040 27 6 0 4.034988 -0.215455 -0.865051 28 6 0 6.325570 -0.136920 0.724173 29 6 0 5.242170 0.168879 -1.426837 30 6 0 6.397461 0.210557 -0.633503 31 6 0 7.645504 0.605744 -1.205337 32 1 0 -1.526749 -2.011936 1.020647 33 1 0 -0.380781 1.026731 1.183410 34 1 0 -1.859950 0.400820 1.948001 35 1 0 -0.152254 -2.099674 -1.711257 36 1 0 -1.796767 -2.677398 -1.370586 37 1 0 -0.403633 -3.479072 -0.624255 38 1 0 -1.072797 1.246444 -1.314455 39 1 0 -2.815696 0.097137 -2.521984 40 1 0 -5.988988 -1.483997 0.933934 41 1 0 -5.210763 -0.284912 -3.122145 42 1 0 -3.536257 2.282161 2.316579 43 1 0 3.087455 -1.360556 3.196781 44 1 0 -2.680996 4.529535 -1.087690 45 1 0 5.079843 -0.785857 2.325198 46 1 0 3.137086 -0.249225 -1.471481 47 1 0 7.218639 -0.105645 1.339056 48 1 0 5.296505 0.437533 -2.476507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610608 4.273449 6.297596 0.000000 5 N 5.075410 3.634327 6.201240 2.932806 0.000000 6 N 2.562361 5.336958 8.722238 3.130779 4.812559 7 N 5.930091 4.755995 6.548416 2.772397 1.351449 8 N 7.155948 5.002673 6.401417 4.786121 2.189792 9 N 9.352612 12.863465 15.806014 9.565714 11.113436 10 C 3.861225 2.898497 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369708 2.392979 3.841130 12 C 3.672116 2.970092 6.386067 2.407791 1.449849 13 C 5.017566 2.372173 4.139055 2.420126 2.919244 14 C 3.916351 4.081284 6.380560 2.822979 5.029282 15 C 1.749923 4.146204 7.840104 3.023650 4.307092 16 C 5.229513 1.352089 3.591953 3.738444 3.484897 17 C 6.259356 3.616193 3.612967 2.746995 3.659820 18 C 2.537977 6.260722 9.980202 4.400950 5.660567 19 C 6.536790 2.333944 2.345295 4.868712 4.524347 20 C 7.405310 4.111162 2.355570 4.136344 4.661053 21 C 5.958779 3.844350 6.111226 4.205505 1.342007 22 C 1.711966 6.009102 10.154421 5.140242 5.872856 23 C 7.497863 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641939 11.141429 5.201257 6.619934 25 C 7.072229 5.396388 6.623937 4.017221 2.090271 26 C 4.702260 8.717103 12.437603 6.550901 7.703084 27 C 4.977247 8.088746 11.096380 4.950361 6.757549 28 C 6.077371 9.996796 13.545222 7.479402 8.732866 29 C 6.294724 9.451919 12.319168 6.119390 7.907778 30 C 6.767009 10.332595 13.496809 7.298346 8.829225 31 C 8.191562 11.724173 14.757902 8.525137 10.069744 32 H 2.767124 2.330295 6.076764 3.305078 4.107625 33 H 3.270270 3.895955 7.443228 2.597012 2.072897 34 H 3.416083 2.314083 6.347148 3.356093 2.059650 35 H 4.385222 4.943762 6.933983 2.538185 5.198793 36 H 4.784491 3.887819 5.443687 3.110895 5.176053 37 H 3.821730 4.585056 7.064815 3.852004 5.940641 38 H 5.207866 4.606869 6.389995 0.977358 2.436843 39 H 6.469665 4.494333 4.497723 2.325241 3.851211 40 H 6.938360 2.570340 2.609919 5.841463 5.229212 41 H 8.360996 5.195093 2.599160 4.755766 5.453666 42 H 5.866378 3.475901 6.139640 4.881689 2.131595 43 H 2.446068 6.819535 11.113694 6.185810 6.699386 44 H 8.005359 6.397230 7.120132 4.610694 3.131567 45 H 4.432915 8.676845 12.666665 7.031638 7.907659 46 H 4.909960 7.485559 10.183965 4.052631 6.152633 47 H 6.775316 10.844836 14.532390 8.508101 9.612467 48 H 7.118627 9.940260 12.447217 6.291035 8.248451 6 7 8 9 10 6 N 0.000000 7 N 5.089754 0.000000 8 N 6.962292 2.254271 0.000000 9 N 7.613656 10.720063 12.707032 0.000000 10 C 3.236110 2.974500 4.501572 10.399927 0.000000 11 C 2.497268 4.452080 5.944641 10.054084 1.562109 12 C 3.588680 2.428991 3.609082 10.455293 1.547260 13 C 4.676350 3.424755 4.416837 11.842286 1.535094 14 C 3.025956 5.383630 7.030085 10.099360 2.553950 15 C 1.299056 4.887189 6.495508 8.873633 2.558865 16 C 5.525420 4.317841 4.703358 12.940517 2.577667 17 C 5.504853 3.703322 4.731745 12.237681 2.548779 18 C 1.377625 5.989761 7.754676 6.865810 4.444784 19 C 6.855857 5.240327 5.256031 14.237156 3.867889 20 C 6.839914 4.732893 5.278792 13.590715 3.844865 21 C 6.058789 2.198944 1.324499 12.298772 3.606750 22 C 2.315191 6.470867 7.940535 7.774515 4.816366 23 C 7.399912 5.388166 5.502558 14.509886 4.332982 24 C 2.454883 6.711273 8.606207 5.395748 5.557889 25 C 6.398713 1.323689 1.353552 11.755283 4.127488 26 C 3.746161 7.843308 9.619960 4.833161 6.829785 27 C 2.830905 6.581753 8.659819 4.833695 5.643397 28 C 4.880749 8.714150 10.557373 3.511203 7.934407 29 C 4.216565 7.593133 9.686667 3.511403 6.934839 30 C 5.074062 8.606672 10.592744 2.591969 7.985342 31 C 6.468612 9.742912 11.734354 1.163411 9.304330 32 H 3.329295 4.966598 6.102451 10.940510 2.143367 33 H 2.969587 2.734580 4.159819 9.483030 2.160987 34 H 4.073797 3.303558 3.919816 11.139315 2.194416 35 H 2.799436 5.293512 7.178722 9.319638 2.834082 36 H 4.064422 5.510551 6.986977 11.066633 2.768376 37 H 3.256818 6.387288 7.988643 10.134033 3.502403 38 H 3.793477 1.917583 4.052118 9.746460 1.934177 39 H 5.279788 3.545460 4.959681 11.539042 2.710646 40 H 7.586652 6.078350 5.814877 15.074830 4.730524 41 H 7.581829 5.306063 5.861908 14.000976 4.714303 42 H 6.412355 3.228129 2.153226 12.904692 4.016952 43 H 3.359317 7.332638 8.684114 7.746323 5.836284 44 H 7.099953 2.103223 2.150471 11.915365 4.961061 45 H 4.111233 8.212495 9.824373 5.633537 7.106998 46 H 2.449647 5.895733 8.055592 5.652300 4.884099 47 H 5.847289 9.635793 11.396499 3.494430 8.904174 48 H 4.844802 7.772567 9.929862 3.495001 7.274338 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527008 2.530085 0.000000 14 C 1.531157 3.906224 3.070555 0.000000 15 C 1.505916 2.910922 3.876382 2.488147 0.000000 16 C 3.157684 3.105508 1.395984 3.814840 4.491106 17 C 3.574820 3.638272 1.397084 3.634974 4.922864 18 C 3.676253 4.457486 5.915102 4.280833 2.221026 19 C 4.438876 4.407600 2.451923 4.834528 5.829652 20 C 4.749217 4.804647 2.442783 4.687749 6.175917 21 C 4.910042 2.533988 3.634467 6.129087 5.439308 22 C 3.914220 4.585994 6.197344 4.757946 2.438770 23 C 5.074131 5.089100 2.797995 5.178468 6.532463 24 C 4.942932 5.584261 7.054904 5.333706 3.585188 25 C 5.644459 3.479007 4.239417 6.575182 6.147389 26 C 6.174396 6.688590 8.337740 6.626555 4.732202 27 C 5.224118 5.879824 7.088054 5.358375 4.123978 28 C 7.366482 7.826598 9.445916 7.698530 5.979959 29 C 6.587030 7.145044 8.358305 6.633198 5.509674 30 C 7.549177 8.031762 9.460644 7.706561 6.310352 31 C 8.923596 9.356322 10.761256 9.011720 7.720726 32 H 1.094140 2.814856 2.634802 2.149553 2.107356 33 H 2.795894 1.092971 3.466942 4.150201 2.577931 34 H 2.768171 1.089816 2.828857 4.236817 3.133910 35 H 2.167550 4.191154 3.542750 1.090972 2.748346 36 H 2.172170 4.239804 2.696164 1.092973 3.443070 37 H 2.164153 4.703089 4.011677 1.093112 2.718953 38 H 3.222966 2.410524 2.732880 3.787449 3.751567 39 H 3.767041 3.870678 2.131130 3.654324 4.951822 40 H 5.147836 5.092879 3.427757 5.607737 6.468714 41 H 5.633871 5.711212 3.427796 5.397235 7.034110 42 H 5.103306 2.873507 3.943816 6.408264 5.626384 43 H 4.947949 5.465519 7.199438 5.796884 3.498536 44 H 6.490812 4.462058 5.036971 7.289592 6.982588 45 H 6.362582 6.833621 8.594193 6.948833 4.863916 46 H 4.571324 5.317928 6.258481 4.576872 3.717023 47 H 8.305936 8.710347 10.422258 8.682003 6.876316 48 H 7.049437 7.600295 8.618002 6.949386 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648149 6.826297 0.000000 19 C 1.385343 2.783685 8.007246 0.000000 20 C 2.759401 1.391805 8.161025 2.425657 0.000000 21 C 3.782373 4.309046 6.828254 4.544223 4.997716 22 C 6.662787 7.301170 1.373794 8.015699 8.567355 23 C 2.368734 2.386257 8.655554 1.387121 1.386284 24 C 7.925618 7.810048 1.470282 9.276374 9.178204 25 C 4.912539 4.341977 7.251117 5.585462 5.076441 26 C 9.126983 9.158028 2.511219 10.493972 10.524760 27 C 8.142669 7.608426 2.482822 9.441244 8.976469 28 C 10.326753 10.156539 3.780605 11.685629 11.535615 29 C 9.464195 8.777869 3.762844 10.745979 10.135738 30 C 10.483973 9.991994 4.273869 11.806136 11.364950 31 C 11.830740 11.211223 5.702408 13.138371 12.574322 32 H 2.737855 3.859108 4.307597 3.969871 4.826644 33 H 4.140044 4.492533 3.632625 5.471895 5.749118 34 H 2.893290 4.121990 4.799224 4.169378 5.116495 35 H 4.550613 3.846185 4.098477 5.568726 4.994169 36 H 3.347455 3.009946 5.347789 4.129459 3.849085 37 H 4.527767 4.636982 4.296865 5.489778 5.580052 38 H 4.022890 2.899623 4.939116 5.077610 4.220349 39 H 3.352806 1.084095 6.620285 3.867722 2.148174 40 H 2.152979 3.867071 8.657553 1.083442 3.411898 41 H 3.843480 2.165798 8.929876 3.401673 1.084156 42 H 3.715685 4.803227 7.103187 4.406093 5.371586 43 H 7.581583 8.340986 2.220599 8.923550 9.593705 44 H 5.798806 4.892128 7.953603 6.368400 5.533189 45 H 9.239593 9.540134 2.745859 10.610999 10.882755 46 H 7.393691 6.663157 2.671017 8.644906 8.016477 47 H 11.250659 11.179905 4.655729 12.619295 12.558658 48 H 9.812832 8.870174 4.630148 11.038683 10.193154 21 22 23 24 25 21 C 0.000000 22 C 6.876646 0.000000 23 C 5.078189 8.854898 0.000000 24 C 7.824566 2.538564 9.812295 0.000000 25 C 2.091044 7.662733 5.632871 7.947939 0.000000 26 C 8.829310 3.025447 11.106010 1.403794 9.023663 27 C 8.036879 3.778161 9.784890 1.403226 7.812228 28 C 9.876126 4.409441 12.213767 2.425970 9.857433 29 C 9.171669 4.960038 11.020403 2.426865 8.756734 30 C 10.036648 5.219096 12.180704 2.803779 9.740233 31 C 11.265846 6.624001 13.452533 4.232337 10.820480 32 H 4.950264 4.211221 4.844611 5.688425 6.038157 33 H 3.198081 3.824754 6.131997 4.665062 3.871316 34 H 2.646751 4.615203 5.107984 6.066466 4.137748 35 H 6.410846 4.871565 5.727256 4.901601 6.527968 36 H 6.153635 5.781596 4.315882 6.398570 6.582420 37 H 7.009740 4.634227 5.932773 5.355350 7.593267 38 H 3.677088 5.671034 5.124260 5.635881 3.138828 39 H 4.687617 7.285940 3.372894 7.435118 4.276390 40 H 5.058654 8.515407 2.162745 9.990319 6.336683 41 H 5.779244 9.439999 2.145544 9.850808 5.539168 42 H 1.081145 6.945175 5.176069 8.214187 3.150664 43 H 7.614904 1.080595 9.826305 2.948789 8.471257 44 H 3.136798 8.480326 6.223311 8.509451 1.081494 45 H 8.945724 2.727638 11.342252 2.165853 9.366028 46 H 7.472839 4.044678 8.889763 2.147375 7.148081 47 H 10.704920 5.068018 13.198538 3.408811 10.744911 48 H 9.528062 5.902219 11.180896 3.410001 8.893756 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790227 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810523 6.141345 8.078521 7.520931 8.394570 33 H 5.708405 5.023766 6.822032 6.258344 7.064834 34 H 7.066086 6.560742 8.293953 7.866602 8.653623 35 H 6.255877 4.668976 7.193464 5.858928 7.028335 36 H 7.707197 6.350283 8.764383 7.592832 8.719459 37 H 6.542157 5.514574 7.633506 6.769547 7.737463 38 H 6.934612 5.331846 7.797790 6.407229 7.572418 39 H 8.812567 7.055140 9.703352 8.132262 9.405396 40 H 11.149416 10.262827 12.389792 11.595005 12.599702 41 H 11.223664 9.517521 12.161539 10.599236 11.882327 42 H 9.151730 8.583973 10.278294 9.774451 10.567558 43 H 2.916964 4.325222 4.253994 5.325393 5.300529 44 H 9.582541 8.226113 10.304217 9.050243 10.063709 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872975 2.146667 3.397595 47 H 2.146508 3.873730 1.084727 3.410566 2.159932 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384783 3.251651 0.000000 34 H 10.016945 2.606223 1.778849 0.000000 35 H 8.269236 3.059450 4.266818 4.749617 0.000000 36 H 9.998141 2.496747 4.716830 4.526857 1.776020 37 H 9.044997 2.473779 4.854939 4.877594 1.774120 38 H 8.742493 4.034330 2.601248 3.460970 3.493045 39 H 10.555991 4.319699 4.530221 4.581096 3.546432 40 H 13.958612 4.494197 6.149632 4.650787 6.437667 41 H 13.028854 5.806660 6.602041 6.115927 5.556301 42 H 11.842552 4.914959 3.580113 2.546625 6.846562 43 H 6.634816 5.143027 4.667061 5.398028 5.927128 44 H 11.047470 6.969090 4.766395 5.189974 7.122485 45 H 4.580812 6.844866 5.865796 7.050617 6.737501 46 H 4.596481 5.573977 4.588235 6.089810 3.781721 47 H 2.676233 8.956402 7.684899 9.113072 8.222568 48 H 2.676185 8.049024 6.780393 8.413826 6.059043 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990466 4.822308 0.000000 39 H 3.172061 4.712609 2.411789 0.000000 40 H 4.930490 6.132248 6.056360 4.951074 0.000000 41 H 4.521871 6.288928 4.768182 2.498500 4.300607 42 H 6.420143 7.187046 4.508409 5.357726 4.702290 43 H 6.815463 5.592505 6.667488 8.347234 9.355080 44 H 7.266483 8.339001 3.662842 4.660633 7.154882 45 H 8.032716 6.783892 7.431844 9.306685 11.177747 46 H 5.499920 4.866867 4.470436 6.054678 9.518188 47 H 9.758772 8.563505 8.810061 10.753447 13.285533 48 H 7.825623 7.159762 6.524777 8.119466 11.945113 41 42 43 44 45 41 H 0.000000 42 H 6.242880 0.000000 43 H 10.485526 7.610368 0.000000 44 H 5.806688 4.167878 9.291119 0.000000 45 H 11.654230 9.146037 2.249344 10.006589 0.000000 46 H 8.509556 8.080273 4.798978 7.538828 4.298494 47 H 13.206986 11.060061 4.700279 11.197177 2.451451 48 H 10.551846 10.217339 6.348167 9.072697 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478871 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741422 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2527704503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000000 0.000000 0.000002 Rot= 1.000000 -0.000002 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2795. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3528 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2795. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 2814 2549. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000361 -0.000003199 -0.000001864 2 9 0.000000383 -0.000002288 -0.000000654 3 9 -0.000000115 0.000001467 -0.000000235 4 8 -0.000000272 0.000001678 0.000000697 5 7 -0.000000211 -0.000000454 0.000002860 6 7 0.000000064 0.000000003 -0.000001226 7 7 -0.000000035 0.000000384 0.000003692 8 7 -0.000000001 -0.000001330 0.000005608 9 7 -0.000000353 0.000002330 0.000000043 10 6 -0.000000016 0.000000030 -0.000000015 11 6 0.000000282 -0.000000503 -0.000001845 12 6 0.000000129 -0.000001447 0.000001332 13 6 0.000000075 0.000000355 0.000000260 14 6 -0.000000062 0.000001137 -0.000002743 15 6 0.000000044 -0.000001052 -0.000001706 16 6 0.000000252 -0.000000766 -0.000000723 17 6 -0.000000259 0.000002053 0.000000312 18 6 0.000000501 -0.000001301 -0.000001590 19 6 -0.000000171 -0.000000450 -0.000000741 20 6 -0.000000192 0.000002368 0.000000224 21 6 -0.000000084 -0.000001932 0.000003885 22 6 0.000000235 -0.000002731 -0.000001787 23 6 -0.000000210 0.000000971 0.000000136 24 6 -0.000000001 -0.000000387 -0.000001427 25 6 -0.000000035 -0.000000011 0.000004883 26 6 0.000000327 -0.000001306 -0.000001293 27 6 -0.000000069 0.000001080 -0.000000487 28 6 0.000000234 -0.000000623 -0.000001240 29 6 -0.000000297 0.000001973 -0.000000344 30 6 -0.000000179 0.000000968 -0.000000257 31 6 -0.000000023 0.000001921 -0.000000352 32 1 0.000000158 -0.000001316 -0.000002092 33 1 0.000000119 -0.000001511 0.000001392 34 1 0.000000236 -0.000002507 0.000000920 35 1 -0.000000182 0.000002063 -0.000002408 36 1 -0.000000128 0.000001550 -0.000002952 37 1 0.000000085 0.000000663 -0.000004113 38 1 -0.000000210 0.000001533 0.000001733 39 1 -0.000000413 0.000002950 0.000000623 40 1 0.000000248 -0.000001427 -0.000000851 41 1 -0.000000429 0.000003571 0.000000538 42 1 0.000000228 -0.000003024 0.000003407 43 1 0.000000389 -0.000003812 -0.000002172 44 1 -0.000000378 0.000001233 0.000006051 45 1 0.000000348 -0.000002707 -0.000001632 46 1 -0.000000246 0.000001908 -0.000000667 47 1 0.000000215 -0.000001350 -0.000001112 48 1 -0.000000340 0.000003247 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006051 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000092 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= -1.64D-11 DEPred=-2.22D-11 R= 7.36D-01 Trust test= 7.36D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.40834729D-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: 0.34309 0.65691 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 0.00000 -0.00000 0.00000 0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R5 2.65697 0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 0.00000 -0.00000 2.53603 R10 2.45486 0.00000 -0.00000 0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 -0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 -0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04852 0.00000 0.00000 -0.00000 0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 0.00000 0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 -0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 -0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 -0.00000 0.00000 1.93153 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 -0.00000 0.00000 1.92018 A19 1.89867 0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 0.00000 1.89190 A23 1.87693 0.00000 -0.00000 0.00000 -0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 0.00000 1.90526 A27 2.14809 -0.00000 0.00000 -0.00000 0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89932 -0.00000 -0.00000 0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 0.00000 -0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 -0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 -0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04180 0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 -0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 0.00000 -0.00000 2.10215 A71 2.07100 -0.00000 0.00000 -0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 0.00000 -0.00000 2.09139 A76 2.09842 0.00000 0.00000 -0.00000 0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12094 -0.00000 -0.00001 0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 -0.00000 0.00000 -0.00000 -2.80481 D6 -0.72555 0.00000 -0.00000 0.00000 -0.00000 -0.72556 D7 1.39688 0.00000 -0.00000 0.00000 -0.00000 1.39687 D8 3.11397 -0.00000 -0.00000 0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 -0.00000 0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00001 0.00000 -0.00000 2.12778 D14 -2.06822 -0.00000 -0.00001 0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00001 0.00000 -0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 0.00000 -0.00000 -3.13848 D18 -3.11544 0.00000 0.00000 -0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00001 -0.00000 0.00000 0.03299 D20 -0.00835 0.00000 0.00000 -0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00001 -0.00000 0.00001 -3.12058 D22 0.00547 -0.00000 -0.00001 0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 -0.00001 0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 -0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13822 D30 -0.92453 -0.00000 -0.00001 0.00001 -0.00000 -0.92453 D31 1.24660 -0.00000 -0.00001 0.00000 -0.00000 1.24660 D32 -2.98884 -0.00000 -0.00001 0.00001 -0.00000 -2.98885 D33 -2.99463 -0.00000 -0.00001 0.00001 -0.00000 -2.99464 D34 -0.82350 -0.00000 -0.00001 0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00001 0.00000 -0.00000 1.22424 D36 1.17167 -0.00000 -0.00001 0.00000 -0.00000 1.17167 D37 -2.94038 0.00000 -0.00001 0.00000 -0.00000 -2.94038 D38 -0.89264 0.00000 -0.00001 0.00000 -0.00000 -0.89264 D39 1.15747 -0.00000 0.00000 -0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 -0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 -0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 0.00000 -3.07503 D43 1.12352 0.00000 0.00000 -0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 -0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 -0.00000 0.00000 1.13004 D48 -3.09943 0.00000 -0.00000 0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 -0.00000 -0.00000 0.00000 0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12786 0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 0.00000 -0.00000 -3.06324 D57 -1.07252 -0.00000 -0.00000 0.00000 -0.00000 -1.07253 D58 3.10740 -0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00001 0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 -0.00001 0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 -0.00001 0.00001 -0.00000 1.92719 D64 -1.24574 -0.00000 -0.00002 0.00001 -0.00001 -1.24574 D65 -2.17266 0.00000 -0.00001 0.00001 -0.00000 -2.17266 D66 0.93760 -0.00000 -0.00002 0.00001 -0.00001 0.93759 D67 -0.11051 0.00000 -0.00001 0.00001 -0.00000 -0.11052 D68 2.99975 -0.00000 -0.00002 0.00001 -0.00001 2.99974 D69 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 -0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00787 -0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13866 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 0.00001 -0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00001 -0.00000 0.00000 -0.00185 D89 -3.12057 0.00000 0.00003 0.00001 0.00004 -3.12053 D90 0.02135 0.00000 0.00003 0.00001 0.00004 0.02139 D91 0.01991 0.00000 0.00003 0.00001 0.00004 0.01995 D92 -3.12136 0.00000 0.00003 0.00001 0.00004 -3.12132 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00215 -0.00000 -0.00000 0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D102 0.00198 -0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13993 0.00000 0.00001 0.00000 0.00001 -3.13992 D105 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 0.00000 0.00000 -0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D108 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D111 3.13989 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 0.00000 -0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 0.00000 -0.00000 -0.00032 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=-2.089123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713797 2.562424 2 9 0 -3.569247 -1.143959 1.731352 3 9 0 -7.010176 -1.112385 -1.438992 4 8 0 -0.873667 0.291263 -1.258020 5 7 0 -2.131459 2.040654 0.731689 6 7 0 1.550470 -1.017450 0.229471 7 7 0 -1.824188 2.743501 -0.380967 8 7 0 -3.485724 3.761327 0.752640 9 7 0 8.661929 0.927569 -1.671004 10 6 0 -1.561456 -0.209443 -0.138603 11 6 0 -0.886587 -1.561877 0.255934 12 6 0 -1.438696 0.801548 1.026233 13 6 0 -3.038261 -0.457416 -0.476342 14 6 0 -0.805195 -2.513048 -0.941184 15 6 0 0.478581 -1.382903 0.865904 16 6 0 -3.968997 -0.908060 0.461432 17 6 0 -3.519367 -0.241669 -1.770110 18 6 0 2.652343 -0.968161 1.054878 19 6 0 -5.304113 -1.135604 0.170113 20 6 0 -4.850933 -0.455910 -2.113843 21 6 0 -3.122950 2.659233 1.391453 22 6 0 2.404348 -1.315423 2.360718 23 6 0 -5.722301 -0.899857 -1.131288 24 6 0 3.949162 -0.565486 0.491105 25 6 0 -2.666632 3.762963 -0.324945 26 6 0 5.113453 -0.519683 1.274028 27 6 0 4.034985 -0.215420 -0.865041 28 6 0 6.325587 -0.136972 0.724158 29 6 0 5.242168 0.168907 -1.426830 30 6 0 6.397469 0.210543 -0.633508 31 6 0 7.645513 0.605721 -1.205346 32 1 0 -1.526746 -2.011922 1.020656 33 1 0 -0.380791 1.026747 1.183414 34 1 0 -1.859958 0.400829 1.948004 35 1 0 -0.152251 -2.099667 -1.711248 36 1 0 -1.796761 -2.677397 -1.370573 37 1 0 -0.403622 -3.479061 -0.624241 38 1 0 -1.072802 1.246454 -1.314453 39 1 0 -2.815691 0.097135 -2.521985 40 1 0 -5.988984 -1.484009 0.933927 41 1 0 -5.210754 -0.284929 -3.122152 42 1 0 -3.536280 2.282158 2.316573 43 1 0 3.087457 -1.360531 3.196788 44 1 0 -2.681023 4.529534 -1.087697 45 1 0 5.079867 -0.785934 2.325178 46 1 0 3.137076 -0.249157 -1.471462 47 1 0 7.218664 -0.105733 1.339031 48 1 0 5.296496 0.437589 -2.476494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610606 4.273448 6.297596 0.000000 5 N 5.075408 3.634325 6.201241 2.932807 0.000000 6 N 2.562361 5.336961 8.722238 3.130782 4.812569 7 N 5.930089 4.755993 6.548416 2.772397 1.351449 8 N 7.155947 5.002667 6.401413 4.786120 2.189792 9 N 9.352613 12.863473 15.806015 9.565722 11.113466 10 C 3.861224 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369706 2.392979 3.841130 12 C 3.672115 2.970090 6.386067 2.407791 1.449849 13 C 5.017566 2.372172 4.139056 2.420126 2.919243 14 C 3.916351 4.081279 6.380553 2.822983 5.029282 15 C 1.749924 4.146205 7.840103 3.023650 4.307095 16 C 5.229514 1.352089 3.591953 3.738444 3.484896 17 C 6.259356 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260727 9.980203 4.400953 5.660581 19 C 6.536790 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958778 3.844344 6.111223 4.205504 1.342007 22 C 1.711966 6.009106 10.154422 5.140242 5.872864 23 C 7.497863 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641946 11.141430 5.201263 6.619955 25 C 7.072227 5.396383 6.623934 4.017220 2.090271 26 C 4.702261 8.717118 12.437610 6.550916 7.703130 27 C 4.977247 8.088744 11.096375 4.950355 6.757548 28 C 6.077373 9.996810 13.545229 7.479417 8.732912 29 C 6.294724 9.451919 12.319163 6.119387 7.907782 30 C 6.767010 10.332602 13.496810 7.298352 8.829252 31 C 8.191563 11.724181 14.757902 8.525144 10.069773 32 H 2.767124 2.330293 6.076763 3.305078 4.107622 33 H 3.270269 3.895954 7.443228 2.597011 2.072897 34 H 3.416082 2.314083 6.347149 3.356093 2.059650 35 H 4.385224 4.943758 6.933973 2.538188 5.198795 36 H 4.784491 3.887812 5.443678 3.110902 5.176054 37 H 3.821731 4.585053 7.064809 3.852007 5.940642 38 H 5.207865 4.606869 6.389995 0.977358 2.436844 39 H 6.469664 4.494333 4.497723 2.325242 3.851212 40 H 6.938361 2.570340 2.609920 5.841463 5.229211 41 H 8.360996 5.195092 2.599159 4.755766 5.453667 42 H 5.866377 3.475895 6.139637 4.881689 2.131596 43 H 2.446067 6.819539 11.113695 6.185810 6.699392 44 H 8.005358 6.397226 7.120128 4.610693 3.131567 45 H 4.432917 8.676866 12.666676 7.031659 7.907720 46 H 4.909959 7.485550 10.183954 4.052612 6.152607 47 H 6.775318 10.844855 14.532400 8.508120 9.612526 48 H 7.118627 9.940255 12.447208 6.291025 8.248441 6 7 8 9 10 6 N 0.000000 7 N 5.089764 0.000000 8 N 6.962303 2.254271 0.000000 9 N 7.613656 10.720096 12.707074 0.000000 10 C 3.236114 2.974499 4.501570 10.399935 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588690 2.428991 3.609082 10.455314 1.547260 13 C 4.676352 3.424754 4.416833 11.842291 1.535094 14 C 3.025954 5.383632 7.030082 10.099352 2.553951 15 C 1.299056 4.887192 6.495510 8.873633 2.558866 16 C 5.525422 4.317840 4.703353 12.940522 2.577666 17 C 5.504853 3.703322 4.731742 12.237684 2.548779 18 C 1.377625 5.989775 7.754693 6.865810 4.444789 19 C 6.855858 5.240327 5.256026 14.237160 3.867889 20 C 6.839913 4.732894 5.278789 13.590716 3.844864 21 C 6.058800 2.198944 1.324499 12.298808 3.606749 22 C 2.315191 6.470874 7.940545 7.774516 4.816368 23 C 7.399911 5.388166 5.502554 14.509888 4.332982 24 C 2.454883 6.711295 8.606233 5.395748 5.557896 25 C 6.398724 1.323689 1.353553 11.755323 4.127486 26 C 3.746161 7.843356 9.620017 4.833160 6.829801 27 C 2.830905 6.581751 8.659820 4.833696 5.643394 28 C 4.880749 8.714199 10.557432 3.511202 7.934422 29 C 4.216564 7.593138 9.686675 3.511404 6.934837 30 C 5.074062 8.606701 10.592780 2.591969 7.985349 31 C 6.468612 9.742942 11.734394 1.163411 9.304338 32 H 3.329294 4.966596 6.102445 10.940509 2.143366 33 H 2.969599 2.734580 4.159820 9.483054 2.160987 34 H 4.073805 3.303558 3.919816 11.139335 2.194416 35 H 2.799436 5.293515 7.178721 9.319632 2.834082 36 H 4.064421 5.510554 6.986973 11.066627 2.768378 37 H 3.256812 6.387290 7.988640 10.134017 3.502403 38 H 3.793483 1.917584 4.052118 9.746476 1.934177 39 H 5.279789 3.545460 4.959679 11.539045 2.710647 40 H 7.586653 6.078348 5.814871 15.074834 4.730523 41 H 7.581828 5.306064 5.861905 14.000976 4.714302 42 H 6.412365 3.228129 2.153226 12.904727 4.016950 43 H 3.359316 7.332644 8.684123 7.746325 5.836285 44 H 7.099965 2.103223 2.150471 11.915409 4.961059 45 H 4.111233 8.212558 9.824450 5.633536 7.107020 46 H 2.449646 5.895703 8.055563 5.652301 4.884085 47 H 5.847289 9.635855 11.396576 3.494430 8.904194 48 H 4.844801 7.772554 9.929851 3.495001 7.274331 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814835 4.491106 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457498 5.915105 4.280829 2.221027 19 C 4.438874 4.407601 2.451923 4.834522 5.829651 20 C 4.749215 4.804647 2.442783 4.687744 6.175916 21 C 4.910040 2.533988 3.634464 6.129084 5.439310 22 C 3.914220 4.586001 6.197345 4.757943 2.438770 23 C 5.074129 5.089101 2.797995 5.178461 6.532462 24 C 4.942932 5.584278 7.054908 5.333700 3.585189 25 C 5.644457 3.479007 4.239413 6.575181 6.147391 26 C 6.174396 6.688625 8.337752 6.626541 4.732203 27 C 5.224117 5.879823 7.088050 5.358379 4.123977 28 C 7.366482 7.826632 9.445928 7.698516 5.979959 29 C 6.587029 7.145046 8.358302 6.633199 5.509673 30 C 7.549176 8.031781 9.460649 7.706554 6.310352 31 C 8.923595 9.356342 10.761261 9.011712 7.720726 32 H 1.094140 2.814853 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150203 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133912 35 H 2.167550 4.191156 3.542745 1.090972 2.748348 36 H 2.172171 4.239804 2.696162 1.092973 3.443070 37 H 2.164153 4.703090 4.011676 1.093112 2.718951 38 H 3.222966 2.410524 2.732880 3.787452 3.751568 39 H 3.767041 3.870679 2.131130 3.654324 4.951821 40 H 5.147834 5.092879 3.427757 5.607730 6.468714 41 H 5.633869 5.711213 3.427796 5.397230 7.034109 42 H 5.103304 2.873507 3.943813 6.408260 5.626386 43 H 4.947948 5.465524 7.199440 5.796882 3.498536 44 H 6.490811 4.462057 5.036967 7.289592 6.982590 45 H 6.362582 6.833669 8.594211 6.948813 4.863917 46 H 4.571323 5.317908 6.258468 4.576887 3.717022 47 H 8.305935 8.710390 10.422274 8.681985 6.876317 48 H 7.049436 7.600287 8.617994 6.949393 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648153 6.826298 0.000000 19 C 1.385344 2.783685 8.007249 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782369 4.309044 6.828271 4.544219 4.997714 22 C 6.662790 7.301171 1.373794 8.015701 8.567355 23 C 2.368734 2.386257 8.655556 1.387120 1.386284 24 C 7.925622 7.810050 1.470282 9.276377 9.178205 25 C 4.912535 4.341974 7.251133 5.585458 5.076438 26 C 9.126995 9.158037 2.511219 10.493982 10.524767 27 C 8.142666 7.608421 2.482822 9.441241 8.976463 28 C 10.326765 10.156548 3.780605 11.685639 11.535622 29 C 9.464193 8.777864 3.762844 10.745976 10.135732 30 C 10.483978 9.991997 4.273869 11.806140 11.364951 31 C 11.830745 11.211225 5.702409 13.138375 12.574323 32 H 2.737853 3.859108 4.307596 3.969869 4.826643 33 H 4.140044 4.492533 3.632641 5.471896 5.749118 34 H 2.893291 4.121992 4.799236 4.169379 5.116496 35 H 4.550607 3.846179 4.098475 5.568718 4.994160 36 H 3.347448 3.009945 5.347787 4.129450 3.849080 37 H 4.527763 4.636981 4.296857 5.489773 5.580048 38 H 4.022890 2.899623 4.939124 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867722 2.148174 40 H 2.152978 3.867071 8.657555 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715680 4.803225 7.103203 4.406089 5.371584 43 H 7.581586 8.340987 2.220599 8.923553 9.593705 44 H 5.798802 4.892125 7.953620 6.368396 5.533185 45 H 9.239611 9.540149 2.745860 10.611014 10.882768 46 H 7.393680 6.663143 2.671016 8.644896 8.016464 47 H 11.250675 11.179918 4.655730 12.619309 12.558669 48 H 9.812826 8.870164 4.630147 11.038676 10.193144 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078186 8.854899 0.000000 24 C 7.824591 2.538564 9.812297 0.000000 25 C 2.091044 7.662743 5.632868 7.947965 0.000000 26 C 8.829362 3.025449 11.106018 1.403794 9.023718 27 C 8.036879 3.778161 9.784885 1.403225 7.812228 28 C 9.876179 4.409443 12.213775 2.425971 9.857490 29 C 9.171676 4.960038 11.020398 2.426864 8.756740 30 C 10.036679 5.219097 12.180706 2.803780 9.740268 31 C 11.265881 6.624002 13.452535 4.232337 10.820518 32 H 4.950258 4.211220 4.844609 5.688424 6.038152 33 H 3.198082 3.824762 6.131997 4.665082 3.871317 34 H 2.646750 4.615210 5.107986 6.066482 4.137748 35 H 6.410845 4.871565 5.727247 4.901597 6.527969 36 H 6.153632 5.781594 4.315874 6.398566 6.582419 37 H 7.009738 4.634221 5.932768 5.355338 7.593267 38 H 3.677088 5.671037 5.124261 5.635893 3.138828 39 H 4.687616 7.285940 3.372894 7.435121 4.276389 40 H 5.058650 8.515409 2.162745 9.990322 6.336679 41 H 5.779243 9.439999 2.145544 9.850808 5.539166 42 H 1.081145 6.945185 5.176066 8.214211 3.150664 43 H 7.614913 1.080595 9.826307 2.948789 8.471265 44 H 3.136799 8.480335 6.223308 8.509478 1.081494 45 H 8.945795 2.727640 11.342265 2.165853 9.366102 46 H 7.472813 4.044677 8.889752 2.147374 7.148051 47 H 10.704988 5.068020 13.198549 3.408811 10.744985 48 H 9.528052 5.902218 11.180887 3.410001 8.893744 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520930 8.394569 33 H 5.708447 5.023766 6.822072 6.258349 7.064857 34 H 7.066119 6.560742 8.293984 7.866605 8.653642 35 H 6.255866 4.668982 7.193452 5.858931 7.028330 36 H 7.707185 6.350287 8.764371 7.592834 8.719453 37 H 6.542129 5.514577 7.633479 6.769547 7.737448 38 H 6.934639 5.331841 7.797818 6.407228 7.572433 39 H 8.812576 7.055134 9.703361 8.132257 9.405399 40 H 11.149426 10.262824 12.389802 11.595002 12.599706 41 H 11.223670 9.517514 12.161545 10.599229 11.882327 42 H 9.151780 8.583974 10.278346 9.774458 10.567589 43 H 2.916966 4.325222 4.253997 5.325393 5.300531 44 H 9.582598 8.226113 10.304277 9.050250 10.063747 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384807 3.251648 0.000000 34 H 10.016964 2.606219 1.778850 0.000000 35 H 8.269231 3.059450 4.266822 4.749618 0.000000 36 H 9.998135 2.496746 4.716832 4.526855 1.776020 37 H 9.044982 2.473780 4.854941 4.877592 1.774120 38 H 8.742508 4.034330 2.601248 3.460971 3.493048 39 H 10.555993 4.319700 4.530221 4.581097 3.546427 40 H 13.958616 4.494195 6.149632 4.650788 6.437658 41 H 13.028853 5.806659 6.602041 6.115929 5.556292 42 H 11.842585 4.914952 3.580114 2.546624 6.846560 43 H 6.634818 5.143027 4.667067 5.398034 5.927128 44 H 11.047511 6.969086 4.766396 5.189974 7.122486 45 H 4.580812 6.844864 5.865853 7.050663 6.737484 46 H 4.596481 5.573977 4.588211 6.089792 3.781739 47 H 2.676233 8.956401 7.684949 9.113113 8.222552 48 H 2.676185 8.049024 6.780385 8.413820 6.059052 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990472 4.822311 0.000000 39 H 3.172064 4.712609 2.411790 0.000000 40 H 4.930480 6.132242 6.056359 4.951074 0.000000 41 H 4.521867 6.288924 4.768182 2.498500 4.300607 42 H 6.420136 7.187042 4.508409 5.357724 4.702285 43 H 6.815461 5.592501 6.667490 8.347234 9.355083 44 H 7.266484 8.339001 3.662842 4.660631 7.154877 45 H 8.032698 6.783853 7.431881 9.306699 11.177762 46 H 5.499934 4.866888 4.470411 6.054664 9.518179 47 H 9.758755 8.563471 8.810096 10.753460 13.285546 48 H 7.825631 7.159772 6.524765 8.119456 11.945107 41 42 43 44 45 41 H 0.000000 42 H 6.242878 0.000000 43 H 10.485525 7.610378 0.000000 44 H 5.806686 4.167878 9.291127 0.000000 45 H 11.654240 9.146106 2.249348 10.006665 0.000000 46 H 8.509543 8.080250 4.798977 7.538796 4.298494 47 H 13.206995 11.060128 4.700283 11.197255 2.451451 48 H 10.551835 10.217331 6.348167 9.072683 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741425 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2523280708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3484 3056. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3398 485. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000420 -0.000003170 -0.000002046 2 9 0.000000304 -0.000002304 -0.000000773 3 9 -0.000000171 0.000001439 -0.000000233 4 8 -0.000000222 0.000001536 0.000000632 5 7 0.000000069 -0.000000961 0.000002840 6 7 0.000000023 -0.000000197 -0.000001284 7 7 -0.000000208 0.000000372 0.000003800 8 7 -0.000000011 -0.000001061 0.000005218 9 7 -0.000000321 0.000002395 0.000000016 10 6 -0.000000012 0.000000087 0.000000066 11 6 0.000000175 -0.000000408 -0.000001685 12 6 0.000000104 -0.000001348 0.000001308 13 6 -0.000000028 0.000000410 0.000000028 14 6 -0.000000033 0.000001100 -0.000002835 15 6 0.000000207 -0.000001042 -0.000001714 16 6 0.000000178 -0.000000772 -0.000000422 17 6 -0.000000276 0.000002005 0.000000311 18 6 0.000000245 -0.000001235 -0.000001497 19 6 0.000000003 -0.000000469 -0.000000552 20 6 -0.000000252 0.000002362 0.000000261 21 6 0.000000043 -0.000001906 0.000003857 22 6 0.000000386 -0.000002785 -0.000001853 23 6 -0.000000121 0.000001094 -0.000000134 24 6 0.000000076 -0.000000448 -0.000001178 25 6 -0.000000212 0.000000192 0.000005114 26 6 0.000000218 -0.000001350 -0.000001270 27 6 -0.000000109 0.000001184 -0.000000692 28 6 0.000000112 -0.000000633 -0.000000990 29 6 -0.000000240 0.000001956 -0.000000436 30 6 -0.000000130 0.000001026 -0.000000512 31 6 -0.000000107 0.000001833 -0.000000301 32 1 0.000000216 -0.000001340 -0.000002123 33 1 0.000000123 -0.000001504 0.000001423 34 1 0.000000256 -0.000002506 0.000000890 35 1 -0.000000163 0.000002069 -0.000002434 36 1 -0.000000096 0.000001573 -0.000002923 37 1 0.000000067 0.000000710 -0.000004104 38 1 -0.000000239 0.000001527 0.000001792 39 1 -0.000000381 0.000002948 0.000000647 40 1 0.000000205 -0.000001438 -0.000000831 41 1 -0.000000439 0.000003576 0.000000538 42 1 0.000000213 -0.000003044 0.000003475 43 1 0.000000493 -0.000003812 -0.000002039 44 1 -0.000000363 0.000001189 0.000006083 45 1 0.000000366 -0.000002657 -0.000001604 46 1 -0.000000212 0.000001905 -0.000000656 47 1 0.000000212 -0.000001338 -0.000001069 48 1 -0.000000368 0.000003242 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000019 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= -6.82D-11 DEPred=-2.09D-11 R= 3.27D+00 Trust test= 3.27D+00 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-6.21287226D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54905 0.45095 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 -0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 0.00000 -0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 0.00000 -0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 -0.00000 0.00000 0.00000 1.86957 A3 2.09797 0.00000 0.00000 -0.00000 0.00000 2.09797 A4 1.91030 0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 -0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85445 A18 1.92018 0.00000 -0.00000 0.00000 0.00000 1.92019 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 -0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 -0.00000 -0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 -0.00000 0.00000 0.00000 1.90527 A27 2.14809 -0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 -0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 -0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 -0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 -0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72556 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 0.00000 0.00000 -0.00001 -0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00001 -0.00000 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00001 -0.00000 -0.01047 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 -0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 -0.00000 0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 -0.00000 0.00001 0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00001 -0.00001 -3.13712 D24 0.00594 0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 0.00000 0.00000 -0.00001 -0.00001 1.24659 D32 -2.98885 -0.00000 0.00000 -0.00001 -0.00001 -2.98885 D33 -2.99464 -0.00000 0.00000 -0.00001 -0.00001 -2.99464 D34 -0.82350 0.00000 0.00000 -0.00001 -0.00001 -0.82351 D35 1.22424 -0.00000 0.00000 -0.00001 -0.00001 1.22423 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00001 1.17166 D37 -2.94038 0.00000 0.00000 -0.00001 -0.00000 -2.94039 D38 -0.89264 -0.00000 0.00000 -0.00001 -0.00001 -0.89265 D39 1.15748 -0.00000 -0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 -0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 0.00000 0.00000 1.13004 D48 -3.09943 0.00000 -0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 -0.00000 0.00000 0.00000 0.04713 D50 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98933 0.00000 -0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 0.00000 -0.00000 0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 -0.00002 -0.00002 1.92717 D64 -1.24574 -0.00000 0.00000 -0.00002 -0.00002 -1.24576 D65 -2.17266 -0.00000 0.00000 -0.00001 -0.00001 -2.17268 D66 0.93759 -0.00000 0.00000 -0.00002 -0.00002 0.93758 D67 -0.11052 -0.00000 0.00000 -0.00001 -0.00001 -0.11053 D68 2.99974 -0.00000 0.00000 -0.00002 -0.00002 2.99972 D69 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 -0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 -0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 -0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 0.00000 0.00000 -3.14100 D83 3.13228 0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 -0.00000 0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 -0.00000 0.00001 0.00001 -3.14053 D88 -0.00185 -0.00000 -0.00000 0.00000 0.00000 -0.00185 D89 -3.12053 -0.00000 -0.00002 0.00000 -0.00002 -3.12054 D90 0.02139 -0.00000 -0.00002 -0.00000 -0.00002 0.02137 D91 0.01995 -0.00000 -0.00002 -0.00000 -0.00002 0.01993 D92 -3.12132 -0.00000 -0.00002 -0.00000 -0.00002 -3.12134 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 -0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 -0.00000 0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 -0.00000 0.00000 3.13988 D112 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 -0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 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 0.000030 0.000004 NO Predicted change in Energy=-3.183698D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713759 2.562428 2 9 0 -3.569249 -1.143973 1.731343 3 9 0 -7.010165 -1.112408 -1.439015 4 8 0 -0.873668 0.291292 -1.258008 5 7 0 -2.131486 2.040658 0.731709 6 7 0 1.550476 -1.017436 0.229470 7 7 0 -1.824217 2.743516 -0.380941 8 7 0 -3.485771 3.761314 0.752666 9 7 0 8.661956 0.927499 -1.671022 10 6 0 -1.561458 -0.209427 -0.138597 11 6 0 -0.886582 -1.561859 0.255933 12 6 0 -1.438712 0.801556 1.026246 13 6 0 -3.038260 -0.457410 -0.476345 14 6 0 -0.805184 -2.513025 -0.941188 15 6 0 0.478586 -1.382880 0.865904 16 6 0 -3.968996 -0.908069 0.461423 17 6 0 -3.519363 -0.241658 -1.770113 18 6 0 2.652349 -0.968144 1.054877 19 6 0 -5.304108 -1.135623 0.170097 20 6 0 -4.850926 -0.455909 -2.113852 21 6 0 -3.122987 2.659220 1.391472 22 6 0 2.404351 -1.315391 2.360720 23 6 0 -5.722294 -0.899871 -1.131304 24 6 0 3.949172 -0.565485 0.491101 25 6 0 -2.666673 3.762967 -0.324916 26 6 0 5.113458 -0.519662 1.274030 27 6 0 4.035003 -0.215457 -0.865054 28 6 0 6.325597 -0.136969 0.724156 29 6 0 5.242190 0.168853 -1.426847 30 6 0 6.397487 0.210508 -0.633519 31 6 0 7.645535 0.605668 -1.205361 32 1 0 -1.526737 -2.011911 1.020654 33 1 0 -0.380809 1.026764 1.183432 34 1 0 -1.859973 0.400827 1.948013 35 1 0 -0.152244 -2.099637 -1.711252 36 1 0 -1.796750 -2.677380 -1.370576 37 1 0 -0.403603 -3.479037 -0.624250 38 1 0 -1.072812 1.246481 -1.314436 39 1 0 -2.815687 0.097157 -2.521982 40 1 0 -5.988980 -1.484039 0.933906 41 1 0 -5.210744 -0.284924 -3.122162 42 1 0 -3.536317 2.282134 2.316587 43 1 0 3.087458 -1.360496 3.196792 44 1 0 -2.681071 4.529543 -1.087662 45 1 0 5.079866 -0.785884 2.325187 46 1 0 3.137098 -0.249209 -1.471480 47 1 0 7.218671 -0.105715 1.339033 48 1 0 5.296526 0.437506 -2.476517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610596 4.273448 6.297597 0.000000 5 N 5.075393 3.634323 6.201240 2.932807 0.000000 6 N 2.562361 5.336967 8.722238 3.130788 4.812590 7 N 5.930074 4.755991 6.548414 2.772398 1.351449 8 N 7.155931 5.002661 6.401405 4.786120 2.189791 9 N 9.352614 12.863493 15.806024 9.565744 11.113533 10 C 3.861216 2.898495 5.674052 1.406006 2.478961 11 C 2.833156 3.090011 6.369704 2.392980 3.841130 12 C 3.672100 2.970090 6.386068 2.407791 1.449849 13 C 5.017561 2.372172 4.139056 2.420126 2.919242 14 C 3.916358 4.081272 6.380545 2.822988 5.029283 15 C 1.749924 4.146207 7.840102 3.023648 4.307098 16 C 5.229512 1.352089 3.591953 3.738443 3.484894 17 C 6.259352 3.616193 3.612967 2.746996 3.659820 18 C 2.537979 6.260735 9.980205 4.400956 5.660601 19 C 6.536789 2.333944 2.345295 4.868713 4.524345 20 C 7.405306 4.111162 2.355570 4.136346 4.661053 21 C 5.958762 3.844338 6.111218 4.205504 1.342007 22 C 1.711966 6.009109 10.154422 5.140236 5.872866 23 C 7.497862 3.590255 1.341071 4.994406 5.001142 24 C 3.979086 7.641957 11.141434 5.201273 6.619991 25 C 7.072211 5.396378 6.623928 4.017220 2.090271 26 C 4.702262 8.717127 12.437612 6.550919 7.703153 27 C 4.977248 8.088762 11.096382 4.950380 6.757610 28 C 6.077374 9.996823 13.545233 7.479425 8.732947 29 C 6.294725 9.451938 12.319172 6.119414 7.907852 30 C 6.767011 10.332619 13.496817 7.298371 8.829308 31 C 8.191564 11.724200 14.757911 8.525165 10.069835 32 H 2.767125 2.330290 6.076764 3.305078 4.107618 33 H 3.270252 3.895954 7.443228 2.597009 2.072897 34 H 3.416068 2.314083 6.347150 3.356093 2.059650 35 H 4.385232 4.943751 6.933960 2.538193 5.198797 36 H 4.784495 3.887800 5.443668 3.110911 5.176054 37 H 3.821742 4.585047 7.064803 3.852011 5.940642 38 H 5.207853 4.606868 6.389995 0.977358 2.436845 39 H 6.469660 4.494334 4.497723 2.325244 3.851212 40 H 6.938361 2.570340 2.609920 5.841463 5.229209 41 H 8.360993 5.195092 2.599159 4.755767 5.453667 42 H 5.866362 3.475888 6.139632 4.881688 2.131596 43 H 2.446067 6.819543 11.113696 6.185803 6.699392 44 H 8.005343 6.397221 7.120121 4.610694 3.131566 45 H 4.432917 8.676870 12.666676 7.031655 7.907725 46 H 4.909961 7.485571 10.183964 4.052648 6.152683 47 H 6.775319 10.844865 14.532404 8.508125 9.612554 48 H 7.118628 9.940278 12.447220 6.291060 8.248525 6 7 8 9 10 6 N 0.000000 7 N 5.089785 0.000000 8 N 6.962325 2.254271 0.000000 9 N 7.613657 10.720170 12.707164 0.000000 10 C 3.236122 2.974499 4.501568 10.399957 0.000000 11 C 2.497268 4.452081 5.944637 10.054085 1.562109 12 C 3.588708 2.428991 3.609081 10.455362 1.547260 13 C 4.676356 3.424752 4.416828 11.842309 1.535094 14 C 3.025948 5.383635 7.030080 10.099336 2.553951 15 C 1.299056 4.887194 6.495512 8.873634 2.558866 16 C 5.525426 4.317838 4.703347 12.940540 2.577666 17 C 5.504855 3.703320 4.731737 12.237699 2.548779 18 C 1.377625 5.989794 7.754716 6.865811 4.444795 19 C 6.855861 5.240325 5.256019 14.237174 3.867888 20 C 6.839913 4.732892 5.278783 13.590728 3.844864 21 C 6.058821 2.198945 1.324499 12.298886 3.606747 22 C 2.315191 6.470874 7.940548 7.774517 4.816366 23 C 7.399913 5.388164 5.502547 14.509900 4.332982 24 C 2.454884 6.711331 8.606276 5.395748 5.557908 25 C 6.398746 1.323689 1.353553 11.755412 4.127485 26 C 3.746162 7.843379 9.620048 4.833160 6.829808 27 C 2.830906 6.581820 8.659894 4.833696 5.643417 28 C 4.880750 8.714236 10.557479 3.511202 7.934434 29 C 4.216565 7.593215 9.686762 3.511404 6.934862 30 C 5.074063 8.606762 10.592853 2.591969 7.985368 31 C 6.468613 9.743012 11.734477 1.163411 9.304359 32 H 3.329293 4.966593 6.102439 10.940508 2.143366 33 H 2.969623 2.734580 4.159821 9.483109 2.160987 34 H 4.073822 3.303558 3.919815 11.139379 2.194417 35 H 2.799431 5.293519 7.178721 9.319619 2.834081 36 H 4.064417 5.510557 6.986969 11.066614 2.768379 37 H 3.256799 6.387292 7.988638 10.133984 3.502404 38 H 3.793495 1.917585 4.052118 9.746517 1.934177 39 H 5.279791 3.545459 4.959675 11.539059 2.710647 40 H 7.586655 6.078346 5.814864 15.074849 4.730523 41 H 7.581828 5.306063 5.861899 14.000985 4.714302 42 H 6.412385 3.228129 2.153226 12.904802 4.016948 43 H 3.359316 7.332641 8.684125 7.746325 5.836283 44 H 7.099986 2.103223 2.150471 11.915506 4.961058 45 H 4.111234 8.212561 9.824458 5.633536 7.107020 46 H 2.449647 5.895789 8.055651 5.652301 4.884116 47 H 5.847290 9.635883 11.396614 3.494429 8.904202 48 H 4.844802 7.772651 9.929958 3.495001 7.274361 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527006 2.530085 0.000000 14 C 1.531156 3.906226 3.070548 0.000000 15 C 1.505915 2.910928 3.876382 2.488147 0.000000 16 C 3.157680 3.105508 1.395984 3.814827 4.491106 17 C 3.574819 3.638272 1.397084 3.634968 4.922862 18 C 3.676253 4.457514 5.915110 4.280825 2.221027 19 C 4.438873 4.407601 2.451923 4.834513 5.829652 20 C 4.749214 4.804647 2.442783 4.687739 6.175915 21 C 4.910038 2.533987 3.634460 6.129081 5.439313 22 C 3.914219 4.586002 6.197345 4.757944 2.438770 23 C 5.074127 5.089101 2.797996 5.178454 6.532461 24 C 4.942932 5.584306 7.054916 5.333692 3.585189 25 C 5.644457 3.479006 4.239409 6.575182 6.147394 26 C 6.174397 6.688643 8.337758 6.626538 4.732204 27 C 5.224118 5.879871 7.088067 5.358361 4.123978 28 C 7.366483 7.826658 9.445936 7.698510 5.979960 29 C 6.587029 7.145098 8.358321 6.633179 5.509674 30 C 7.549177 8.031823 9.460663 7.706540 6.310352 31 C 8.923596 9.356387 10.761277 9.011697 7.720727 32 H 1.094141 2.814849 2.634802 2.149553 2.107356 33 H 2.795896 1.092971 3.466941 4.150206 2.577939 34 H 2.768170 1.089816 2.828859 4.236814 3.133916 35 H 2.167550 4.191158 3.542738 1.090972 2.748349 36 H 2.172171 4.239804 2.696157 1.092973 3.443070 37 H 2.164153 4.703090 4.011673 1.093112 2.718950 38 H 3.222967 2.410525 2.732879 3.787457 3.751568 39 H 3.767041 3.870680 2.131131 3.654325 4.951820 40 H 5.147831 5.092878 3.427757 5.607720 6.468714 41 H 5.633868 5.711213 3.427796 5.397226 7.034107 42 H 5.103301 2.873507 3.943809 6.408255 5.626389 43 H 4.947947 5.465523 7.199438 5.796883 3.498535 44 H 6.490811 4.462057 5.036963 7.289594 6.982593 45 H 6.362582 6.833672 8.594210 6.948815 4.863917 46 H 4.571324 5.317967 6.258490 4.576861 3.717023 47 H 8.305936 8.710410 10.422280 8.681981 6.876318 48 H 7.049437 7.600349 8.618017 6.949369 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648158 6.826300 0.000000 19 C 1.385344 2.783685 8.007253 0.000000 20 C 2.759400 1.391805 8.161027 2.425656 0.000000 21 C 3.782364 4.309040 6.828292 4.544214 4.997709 22 C 6.662791 7.301169 1.373794 8.015703 8.567353 23 C 2.368734 2.386258 8.655558 1.387120 1.386285 24 C 7.925631 7.810056 1.470282 9.276384 9.178209 25 C 4.912530 4.341969 7.251154 5.585453 5.076433 26 C 9.127002 9.158040 2.511219 10.493987 10.524769 27 C 8.142681 7.608434 2.482822 9.441253 8.976472 28 C 10.326774 10.156553 3.780606 11.685647 11.535626 29 C 9.464210 8.777879 3.762844 10.745990 10.135744 30 C 10.483992 9.992008 4.273870 11.806151 11.364959 31 C 11.830761 11.211238 5.702409 13.138389 12.574333 32 H 2.737852 3.859110 4.307596 3.969869 4.826645 33 H 4.140044 4.492532 3.632662 5.471896 5.749117 34 H 2.893292 4.121993 4.799252 4.169380 5.116497 35 H 4.550598 3.846171 4.098474 5.568707 4.994150 36 H 3.347437 3.009944 5.347784 4.129437 3.849076 37 H 4.527757 4.636980 4.296847 5.489766 5.580044 38 H 4.022890 2.899623 4.939132 5.077610 4.220349 39 H 3.352806 1.084095 6.620288 3.867723 2.148173 40 H 2.152978 3.867071 8.657560 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401672 1.084156 42 H 3.715675 4.803221 7.103225 4.406083 5.371580 43 H 7.581587 8.340984 2.220599 8.923555 9.593703 44 H 5.798797 4.892120 7.953641 6.368390 5.533179 45 H 9.239613 9.540147 2.745860 10.611016 10.882765 46 H 7.393699 6.663161 2.671016 8.644910 8.016476 47 H 11.250683 11.179921 4.655730 12.619316 12.558671 48 H 9.812846 8.870184 4.630147 11.038693 10.193159 21 22 23 24 25 21 C 0.000000 22 C 6.876659 0.000000 23 C 5.078181 8.854899 0.000000 24 C 7.824630 2.538564 9.812302 0.000000 25 C 2.091044 7.662744 5.632862 7.948006 0.000000 26 C 8.829390 3.025449 11.106021 1.403795 9.023746 27 C 8.036946 3.778161 9.784894 1.403225 7.812303 28 C 9.876221 4.409444 12.213780 2.425971 9.857534 29 C 9.171753 4.960038 11.020410 2.426864 8.756828 30 C 10.036743 5.219097 12.180715 2.803780 9.740339 31 C 11.265953 6.624003 13.452546 4.232337 10.820599 32 H 4.950251 4.211220 4.844610 5.688423 6.038148 33 H 3.198083 3.824763 6.131997 4.665117 3.871317 34 H 2.646749 4.615213 5.107987 6.066508 4.137747 35 H 6.410844 4.871568 5.727236 4.901591 6.527971 36 H 6.153626 5.781594 4.315864 6.398560 6.582419 37 H 7.009735 4.634222 5.932763 5.355319 7.593267 38 H 3.677089 5.671033 5.124261 5.635913 3.138829 39 H 4.687614 7.285937 3.372894 7.435126 4.276385 40 H 5.058644 8.515412 2.162745 9.990329 6.336673 41 H 5.779239 9.439996 2.145544 9.850810 5.539161 42 H 1.081145 6.945190 5.176060 8.214249 3.150664 43 H 7.614915 1.080595 9.826307 2.948789 8.471264 44 H 3.136799 8.480337 6.223302 8.509520 1.081494 45 H 8.945802 2.727641 11.342265 2.165852 9.366107 46 H 7.472893 4.044678 8.889764 2.147374 7.148142 47 H 10.705023 5.068021 13.198554 3.408812 10.745020 48 H 9.528145 5.902219 11.180901 3.410001 8.893853 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403278 1.402075 0.000000 31 C 3.718220 3.718333 2.452913 2.452739 1.428558 32 H 6.810521 6.141343 8.078519 7.520929 8.394568 33 H 5.708469 5.023824 6.822103 6.258409 7.064905 34 H 7.066137 6.560785 8.294010 7.866652 8.653680 35 H 6.255865 4.668965 7.193449 5.858913 7.028319 36 H 7.707183 6.350273 8.764366 7.592818 8.719442 37 H 6.542119 5.514541 7.633462 6.769508 7.737419 38 H 6.934649 5.331884 7.797836 6.407275 7.572467 39 H 8.812578 7.055147 9.703366 8.132273 9.405410 40 H 11.149432 10.262835 12.389810 11.595015 12.599717 41 H 11.223670 9.517521 12.161547 10.599238 11.882333 42 H 9.151809 8.584037 10.278387 9.774530 10.567650 43 H 2.916966 4.325222 4.253997 5.325393 5.300531 44 H 9.582628 8.226192 10.304324 9.050344 10.063823 45 H 1.084866 3.405108 2.129844 3.875000 3.388637 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875085 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794766 0.000000 33 H 8.384859 3.251645 0.000000 34 H 10.017006 2.606213 1.778850 0.000000 35 H 8.269218 3.059450 4.266828 4.749619 0.000000 36 H 9.998123 2.496745 4.716835 4.526852 1.776020 37 H 9.044951 2.473782 4.854943 4.877591 1.774119 38 H 8.742547 4.034329 2.601247 3.460972 3.493052 39 H 10.556006 4.319703 4.530221 4.581098 3.546423 40 H 13.958629 4.494194 6.149632 4.650788 6.437647 41 H 13.028861 5.806661 6.602041 6.115930 5.556282 42 H 11.842655 4.914944 3.580115 2.546623 6.846557 43 H 6.634818 5.143026 4.667066 5.398035 5.927132 44 H 11.047599 6.969082 4.766396 5.189973 7.122489 45 H 4.580812 6.844864 5.865857 7.050667 6.737490 46 H 4.596481 5.573976 4.588283 6.089844 3.781712 47 H 2.676232 8.956401 7.684973 9.113134 8.222552 48 H 2.676185 8.049022 6.780456 8.413874 6.059028 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990479 4.822314 0.000000 39 H 3.172070 4.712611 2.411790 0.000000 40 H 4.930465 6.132234 6.056359 4.951074 0.000000 41 H 4.521864 6.288921 4.768182 2.498499 4.300606 42 H 6.420128 7.187037 4.508410 5.357722 4.702278 43 H 6.815462 5.592502 6.667484 8.347230 9.355086 44 H 7.266485 8.339003 3.662843 4.660627 7.154871 45 H 8.032700 6.783855 7.431878 9.306696 11.177765 46 H 5.499914 4.866842 4.470469 6.054683 9.518192 47 H 9.758753 8.563460 8.810109 10.753462 13.285554 48 H 7.825610 7.159725 6.524825 8.119477 11.945122 41 42 43 44 45 41 H 0.000000 42 H 6.242874 0.000000 43 H 10.485523 7.610381 0.000000 44 H 5.806680 4.167879 9.291126 0.000000 45 H 11.654237 9.146115 2.249348 10.006670 0.000000 46 H 8.509553 8.080323 4.798977 7.538891 4.298493 47 H 13.206996 11.060163 4.700283 11.197292 2.451451 48 H 10.551847 10.217417 6.348167 9.072802 4.959837 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741431 0.0622860 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2513979677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 3194 2881. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2825. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1476 486. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000537 -0.000003104 -0.000002204 2 9 0.000000260 -0.000002333 -0.000000798 3 9 -0.000000167 0.000001417 -0.000000230 4 8 -0.000000156 0.000001373 0.000000546 5 7 0.000000066 -0.000001281 0.000002980 6 7 0.000000162 -0.000000378 -0.000001493 7 7 -0.000000271 0.000000322 0.000003814 8 7 -0.000000192 -0.000001002 0.000005151 9 7 -0.000000305 0.000002440 -0.000000007 10 6 -0.000000038 0.000000120 0.000000143 11 6 -0.000000029 -0.000000314 -0.000001610 12 6 0.000000101 -0.000001291 0.000001313 13 6 -0.000000118 0.000000452 -0.000000109 14 6 -0.000000006 0.000001089 -0.000002915 15 6 0.000000205 -0.000001089 -0.000001599 16 6 -0.000000014 -0.000000737 -0.000000363 17 6 -0.000000213 0.000001954 0.000000366 18 6 0.000000059 -0.000001131 -0.000001350 19 6 0.000000228 -0.000000476 -0.000000388 20 6 -0.000000345 0.000002355 0.000000268 21 6 0.000000247 -0.000001895 0.000003815 22 6 0.000000479 -0.000002871 -0.000001912 23 6 -0.000000108 0.000001169 -0.000000251 24 6 0.000000148 -0.000000485 -0.000001017 25 6 -0.000000204 0.000000401 0.000005161 26 6 0.000000060 -0.000001420 -0.000001276 27 6 -0.000000192 0.000001278 -0.000000785 28 6 0.000000037 -0.000000694 -0.000000647 29 6 -0.000000356 0.000001962 -0.000000601 30 6 -0.000000192 0.000001030 -0.000000634 31 6 0.000000054 0.000001834 -0.000000360 32 1 0.000000289 -0.000001364 -0.000002155 33 1 0.000000133 -0.000001493 0.000001457 34 1 0.000000295 -0.000002488 0.000000837 35 1 -0.000000141 0.000002070 -0.000002462 36 1 -0.000000048 0.000001596 -0.000002884 37 1 0.000000053 0.000000754 -0.000004088 38 1 -0.000000267 0.000001530 0.000001853 39 1 -0.000000349 0.000002947 0.000000645 40 1 0.000000179 -0.000001436 -0.000000837 41 1 -0.000000454 0.000003585 0.000000498 42 1 0.000000257 -0.000003006 0.000003403 43 1 0.000000604 -0.000003820 -0.000001913 44 1 -0.000000363 0.000001199 0.000006064 45 1 0.000000387 -0.000002648 -0.000001570 46 1 -0.000000155 0.000001955 -0.000000634 47 1 0.000000220 -0.000001360 -0.000001049 48 1 -0.000000379 0.000003286 -0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006064 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000060 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= 3.68D-11 DEPred=-3.18D-12 R=-1.16D+01 Trust test=-1.16D+01 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-5.89746557D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35294 0.64706 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 -0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 0.00000 2.19853 R16 2.95196 0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 -0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85445 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92019 0.00000 -0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 -0.00000 -0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 -0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 -0.00000 0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 -0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 -0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 -0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 0.00000 2.09829 A75 2.09139 -0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 -0.00000 0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80482 0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 -0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13712 0.00000 0.00000 0.00000 0.00001 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00000 0.00001 -0.92453 D31 1.24659 0.00000 0.00000 0.00000 0.00001 1.24660 D32 -2.98885 0.00000 0.00000 0.00000 0.00001 -2.98885 D33 -2.99464 0.00000 0.00000 0.00000 0.00001 -2.99463 D34 -0.82351 0.00000 0.00000 0.00000 0.00001 -0.82350 D35 1.22423 0.00000 0.00000 0.00000 0.00001 1.22424 D36 1.17166 0.00000 0.00000 0.00000 0.00001 1.17167 D37 -2.94039 -0.00000 0.00000 0.00000 0.00001 -2.94038 D38 -0.89265 0.00000 0.00000 0.00000 0.00001 -0.89264 D39 1.15748 0.00000 -0.00000 -0.00000 -0.00000 1.15747 D40 -0.92715 0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 -0.00000 0.00000 -0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92717 0.00000 0.00001 0.00000 0.00002 1.92719 D64 -1.24576 0.00000 0.00001 0.00001 0.00002 -1.24574 D65 -2.17268 0.00000 0.00001 0.00000 0.00001 -2.17266 D66 0.93758 0.00000 0.00001 0.00001 0.00002 0.93759 D67 -0.11053 0.00000 0.00001 0.00000 0.00001 -0.11052 D68 2.99972 0.00000 0.00001 0.00001 0.00002 2.99974 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 -0.00000 0.00000 3.13867 D87 -3.14053 -0.00000 -0.00000 -0.00000 -0.00001 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12054 0.00000 0.00001 -0.00000 0.00001 -3.12054 D90 0.02137 0.00000 0.00001 -0.00000 0.00001 0.02138 D91 0.01993 0.00000 0.00001 -0.00000 0.00001 0.01994 D92 -3.12134 0.00000 0.00001 -0.00000 0.00001 -3.12133 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 -0.00000 0.00000 -0.00000 3.13988 D112 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 -0.00000 0.00000 0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 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 0.000028 0.000004 NO Predicted change in Energy=-1.458587D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713799 2.562422 2 9 0 -3.569247 -1.143960 1.731351 3 9 0 -7.010176 -1.112383 -1.438992 4 8 0 -0.873667 0.291264 -1.258020 5 7 0 -2.131459 2.040653 0.731691 6 7 0 1.550469 -1.017450 0.229470 7 7 0 -1.824188 2.743501 -0.380965 8 7 0 -3.485723 3.761327 0.752645 9 7 0 8.661930 0.927568 -1.671003 10 6 0 -1.561456 -0.209443 -0.138603 11 6 0 -0.886588 -1.561877 0.255932 12 6 0 -1.438696 0.801547 1.026233 13 6 0 -3.038262 -0.457415 -0.476343 14 6 0 -0.805195 -2.513047 -0.941186 15 6 0 0.478581 -1.382903 0.865903 16 6 0 -3.968997 -0.908060 0.461432 17 6 0 -3.519368 -0.241668 -1.770110 18 6 0 2.652342 -0.968161 1.054877 19 6 0 -5.304113 -1.135603 0.170113 20 6 0 -4.850934 -0.455908 -2.113842 21 6 0 -3.122949 2.659232 1.391456 22 6 0 2.404348 -1.315424 2.360717 23 6 0 -5.722302 -0.899856 -1.131288 24 6 0 3.949162 -0.565486 0.491104 25 6 0 -2.666632 3.762963 -0.324941 26 6 0 5.113450 -0.519673 1.274031 27 6 0 4.034987 -0.215431 -0.865044 28 6 0 6.325585 -0.136962 0.724161 29 6 0 5.242170 0.168897 -1.426833 30 6 0 6.397470 0.210542 -0.633508 31 6 0 7.645514 0.605721 -1.205345 32 1 0 -1.526745 -2.011924 1.020654 33 1 0 -0.380791 1.026746 1.183415 34 1 0 -1.859958 0.400827 1.948004 35 1 0 -0.152251 -2.099665 -1.711250 36 1 0 -1.796761 -2.677396 -1.370576 37 1 0 -0.403622 -3.479061 -0.624245 38 1 0 -1.072802 1.246455 -1.314452 39 1 0 -2.815692 0.097137 -2.521984 40 1 0 -5.988984 -1.484009 0.933927 41 1 0 -5.210755 -0.284926 -3.122152 42 1 0 -3.536278 2.282157 2.316576 43 1 0 3.087456 -1.360533 3.196787 44 1 0 -2.681024 4.529535 -1.087692 45 1 0 5.079863 -0.785915 2.325183 46 1 0 3.137080 -0.249175 -1.471467 47 1 0 7.218660 -0.105714 1.339036 48 1 0 5.296501 0.437570 -2.476498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610606 4.273448 6.297596 0.000000 5 N 5.075407 3.634325 6.201241 2.932806 0.000000 6 N 2.562361 5.336961 8.722238 3.130782 4.812569 7 N 5.930089 4.755993 6.548415 2.772397 1.351449 8 N 7.155946 5.002668 6.401413 4.786120 2.189792 9 N 9.352613 12.863473 15.806016 9.565723 11.113467 10 C 3.861224 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369706 2.392979 3.841130 12 C 3.672114 2.970091 6.386067 2.407791 1.449849 13 C 5.017565 2.372172 4.139056 2.420126 2.919243 14 C 3.916352 4.081279 6.380554 2.822983 5.029282 15 C 1.749924 4.146205 7.840103 3.023650 4.307095 16 C 5.229513 1.352089 3.591953 3.738444 3.484896 17 C 6.259356 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260727 9.980203 4.400953 5.660580 19 C 6.536790 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958777 3.844344 6.111223 4.205504 1.342007 22 C 1.711966 6.009105 10.154422 5.140241 5.872863 23 C 7.497863 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641945 11.141430 5.201263 6.619955 25 C 7.072226 5.396383 6.623933 4.017220 2.090271 26 C 4.702261 8.717116 12.437609 6.550914 7.703123 27 C 4.977247 8.088746 11.096377 4.950359 6.757554 28 C 6.077373 9.996809 13.545228 7.479415 8.732907 29 C 6.294724 9.451921 12.319165 6.119391 7.907788 30 C 6.767010 10.332603 13.496811 7.298353 8.829252 31 C 8.191564 11.724182 14.757904 8.525145 10.069773 32 H 2.767124 2.330293 6.076763 3.305078 4.107622 33 H 3.270268 3.895954 7.443228 2.597011 2.072897 34 H 3.416081 2.314083 6.347149 3.356093 2.059650 35 H 4.385225 4.943758 6.933974 2.538189 5.198795 36 H 4.784491 3.887812 5.443679 3.110902 5.176054 37 H 3.821731 4.585053 7.064810 3.852007 5.940642 38 H 5.207865 4.606869 6.389995 0.977358 2.436844 39 H 6.469664 4.494334 4.497723 2.325242 3.851212 40 H 6.938360 2.570340 2.609920 5.841463 5.229211 41 H 8.360995 5.195092 2.599159 4.755766 5.453667 42 H 5.866375 3.475896 6.139638 4.881689 2.131596 43 H 2.446067 6.819539 11.113695 6.185809 6.699391 44 H 8.005357 6.397226 7.120127 4.610693 3.131567 45 H 4.432916 8.676862 12.666674 7.031655 7.907709 46 H 4.909960 7.485554 10.183958 4.052620 6.152620 47 H 6.775318 10.844852 14.532399 8.508117 9.612518 48 H 7.118628 9.940258 12.447212 6.291031 8.248451 6 7 8 9 10 6 N 0.000000 7 N 5.089764 0.000000 8 N 6.962303 2.254271 0.000000 9 N 7.613657 10.720097 12.707075 0.000000 10 C 3.236114 2.974499 4.501571 10.399936 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588689 2.428991 3.609082 10.455315 1.547260 13 C 4.676352 3.424754 4.416833 11.842292 1.535094 14 C 3.025954 5.383632 7.030083 10.099353 2.553951 15 C 1.299056 4.887192 6.495509 8.873633 2.558866 16 C 5.525422 4.317840 4.703353 12.940523 2.577666 17 C 5.504853 3.703322 4.731743 12.237686 2.548779 18 C 1.377625 5.989775 7.754692 6.865811 4.444789 19 C 6.855858 5.240326 5.256026 14.237161 3.867889 20 C 6.839913 4.732893 5.278790 13.590718 3.844864 21 C 6.058799 2.198944 1.324499 12.298809 3.606749 22 C 2.315191 6.470874 7.940544 7.774517 4.816367 23 C 7.399912 5.388165 5.502555 14.509890 4.332982 24 C 2.454883 6.711295 8.606233 5.395748 5.557896 25 C 6.398724 1.323689 1.353553 11.755325 4.127486 26 C 3.746161 7.843350 9.620010 4.833161 6.829798 27 C 2.830905 6.581759 8.659827 4.833696 5.643397 28 C 4.880749 8.714194 10.557426 3.511203 7.934421 29 C 4.216564 7.593145 9.686682 3.511404 6.934840 30 C 5.074062 8.606702 10.592780 2.591969 7.985350 31 C 6.468612 9.742944 11.734394 1.163411 9.304339 32 H 3.329294 4.966596 6.102446 10.940509 2.143366 33 H 2.969598 2.734580 4.159820 9.483055 2.160987 34 H 4.073805 3.303558 3.919816 11.139335 2.194416 35 H 2.799436 5.293515 7.178722 9.319633 2.834082 36 H 4.064421 5.510554 6.986974 11.066628 2.768378 37 H 3.256812 6.387290 7.988641 10.134018 3.502403 38 H 3.793483 1.917584 4.052118 9.746478 1.934177 39 H 5.279789 3.545460 4.959680 11.539047 2.710647 40 H 7.586653 6.078348 5.814872 15.074835 4.730523 41 H 7.581828 5.306064 5.861906 14.000978 4.714302 42 H 6.412365 3.228129 2.153226 12.904727 4.016951 43 H 3.359316 7.332643 8.684122 7.746325 5.836285 44 H 7.099965 2.103223 2.150471 11.915411 4.961060 45 H 4.111233 8.212547 9.824436 5.633537 7.107016 46 H 2.449646 5.895718 8.055578 5.652301 4.884091 47 H 5.847289 9.635847 11.396565 3.494430 8.904191 48 H 4.844801 7.772567 9.929863 3.495001 7.274335 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814835 4.491106 17 C 3.574819 3.638272 1.397084 3.634971 4.922863 18 C 3.676253 4.457497 5.915105 4.280830 2.221027 19 C 4.438875 4.407601 2.451923 4.834522 5.829651 20 C 4.749215 4.804647 2.442783 4.687745 6.175916 21 C 4.910040 2.533988 3.634465 6.129085 5.439310 22 C 3.914219 4.586000 6.197345 4.757944 2.438770 23 C 5.074129 5.089101 2.797995 5.178462 6.532462 24 C 4.942932 5.584278 7.054908 5.333701 3.585189 25 C 5.644458 3.479007 4.239414 6.575182 6.147391 26 C 6.174396 6.688620 8.337751 6.626544 4.732203 27 C 5.224118 5.879828 7.088053 5.358377 4.123978 28 C 7.366482 7.826628 9.445926 7.698518 5.979959 29 C 6.587029 7.145051 8.358305 6.633197 5.509673 30 C 7.549176 8.031781 9.460650 7.706554 6.310352 31 C 8.923596 9.356343 10.761262 9.011713 7.720726 32 H 1.094141 2.814853 2.634801 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150203 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133912 35 H 2.167550 4.191156 3.542745 1.090972 2.748348 36 H 2.172171 4.239804 2.696162 1.092973 3.443070 37 H 2.164153 4.703090 4.011676 1.093112 2.718951 38 H 3.222966 2.410524 2.732880 3.787452 3.751568 39 H 3.767041 3.870679 2.131130 3.654324 4.951821 40 H 5.147834 5.092879 3.427757 5.607730 6.468714 41 H 5.633869 5.711213 3.427796 5.397231 7.034109 42 H 5.103304 2.873507 3.943814 6.408261 5.626386 43 H 4.947948 5.465523 7.199439 5.796882 3.498536 44 H 6.490812 4.462057 5.036967 7.289593 6.982590 45 H 6.362582 6.833660 8.594207 6.948817 4.863917 46 H 4.571323 5.317918 6.258473 4.576882 3.717022 47 H 8.305936 8.710384 10.422272 8.681988 6.876317 48 H 7.049436 7.600295 8.617998 6.949390 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648152 6.826298 0.000000 19 C 1.385344 2.783685 8.007249 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782369 4.309045 6.828269 4.544220 4.997714 22 C 6.662789 7.301170 1.373794 8.015700 8.567355 23 C 2.368734 2.386257 8.655556 1.387120 1.386284 24 C 7.925622 7.810051 1.470282 9.276377 9.178205 25 C 4.912535 4.341974 7.251132 5.585458 5.076438 26 C 9.126994 9.158036 2.511219 10.493981 10.524766 27 C 8.142668 7.608424 2.482822 9.441243 8.976465 28 C 10.326764 10.156547 3.780605 11.685638 11.535622 29 C 9.464195 8.777867 3.762844 10.745978 10.135735 30 C 10.483978 9.991998 4.273870 11.806140 11.364952 31 C 11.830746 11.211227 5.702409 13.138376 12.574324 32 H 2.737853 3.859108 4.307596 3.969870 4.826643 33 H 4.140044 4.492533 3.632640 5.471896 5.749118 34 H 2.893291 4.121991 4.799235 4.169379 5.116496 35 H 4.550607 3.846179 4.098476 5.568719 4.994161 36 H 3.347448 3.009945 5.347787 4.129450 3.849081 37 H 4.527763 4.636981 4.296857 5.489773 5.580048 38 H 4.022890 2.899623 4.939124 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867722 2.148174 40 H 2.152978 3.867071 8.657555 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715681 4.803226 7.103202 4.406090 5.371585 43 H 7.581585 8.340986 2.220599 8.923552 9.593705 44 H 5.798802 4.892125 7.953619 6.368396 5.533185 45 H 9.239608 9.540146 2.745860 10.611011 10.882765 46 H 7.393684 6.663148 2.671016 8.644899 8.016468 47 H 11.250673 11.179916 4.655730 12.619307 12.558667 48 H 9.812829 8.870168 4.630147 11.038680 10.193148 21 22 23 24 25 21 C 0.000000 22 C 6.876654 0.000000 23 C 5.078186 8.854899 0.000000 24 C 7.824590 2.538564 9.812297 0.000000 25 C 2.091044 7.662741 5.632868 7.947964 0.000000 26 C 8.829354 3.025449 11.106017 1.403794 9.023711 27 C 8.036886 3.778161 9.784887 1.403225 7.812236 28 C 9.876172 4.409443 12.213774 2.425971 9.857484 29 C 9.171682 4.960038 11.020401 2.426864 8.756748 30 C 10.036679 5.219097 12.180707 2.803780 9.740269 31 C 11.265881 6.624002 13.452536 4.232337 10.820519 32 H 4.950258 4.211220 4.844610 5.688424 6.038152 33 H 3.198082 3.824761 6.131997 4.665082 3.871317 34 H 2.646750 4.615209 5.107986 6.066481 4.137748 35 H 6.410845 4.871565 5.727248 4.901598 6.527969 36 H 6.153632 5.781594 4.315875 6.398567 6.582420 37 H 7.009738 4.634222 5.932769 5.355339 7.593267 38 H 3.677088 5.671037 5.124260 5.635893 3.138828 39 H 4.687617 7.285940 3.372894 7.435121 4.276389 40 H 5.058650 8.515408 2.162745 9.990322 6.336679 41 H 5.779243 9.439998 2.145544 9.850808 5.539166 42 H 1.081145 6.945183 5.176067 8.214210 3.150664 43 H 7.614911 1.080595 9.826306 2.948789 8.471264 44 H 3.136799 8.480334 6.223308 8.509477 1.081494 45 H 8.945782 2.727640 11.342263 2.165853 9.366089 46 H 7.472826 4.044677 8.889756 2.147374 7.148066 47 H 10.704979 5.068020 13.198548 3.408812 10.744975 48 H 9.528063 5.902219 11.180891 3.410001 8.893757 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452740 1.428558 32 H 6.810522 6.141345 8.078520 7.520930 8.394569 33 H 5.708441 5.023771 6.822067 6.258354 7.064857 34 H 7.066115 6.560746 8.293981 7.866609 8.653642 35 H 6.255868 4.668980 7.193455 5.858929 7.028330 36 H 7.707187 6.350286 8.764373 7.592833 8.719454 37 H 6.542134 5.514573 7.633482 6.769543 7.737448 38 H 6.934635 5.331847 7.797815 6.407234 7.572434 39 H 8.812575 7.055137 9.703361 8.132260 9.405400 40 H 11.149425 10.262826 12.389801 11.595004 12.599706 41 H 11.223669 9.517516 12.161544 10.599232 11.882328 42 H 9.151773 8.583980 10.278340 9.774464 10.567588 43 H 2.916966 4.325222 4.253996 5.325393 5.300531 44 H 9.582591 8.226121 10.304271 9.050259 10.063748 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384807 3.251648 0.000000 34 H 10.016964 2.606219 1.778850 0.000000 35 H 8.269231 3.059450 4.266821 4.749618 0.000000 36 H 9.998136 2.496746 4.716832 4.526856 1.776020 37 H 9.044982 2.473780 4.854940 4.877592 1.774120 38 H 8.742510 4.034330 2.601248 3.460971 3.493048 39 H 10.555995 4.319700 4.530221 4.581097 3.546428 40 H 13.958617 4.494195 6.149632 4.650787 6.437659 41 H 13.028854 5.806659 6.602041 6.115929 5.556293 42 H 11.842586 4.914953 3.580113 2.546624 6.846560 43 H 6.634818 5.143026 4.667066 5.398033 5.927128 44 H 11.047512 6.969086 4.766396 5.189974 7.122486 45 H 4.580813 6.844864 5.865843 7.050655 6.737488 46 H 4.596481 5.573977 4.588223 6.089801 3.781733 47 H 2.676233 8.956401 7.684942 9.113108 8.222556 48 H 2.676185 8.049024 6.780393 8.413826 6.059048 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990472 4.822311 0.000000 39 H 3.172064 4.712610 2.411790 0.000000 40 H 4.930480 6.132243 6.056359 4.951074 0.000000 41 H 4.521867 6.288924 4.768182 2.498500 4.300607 42 H 6.420137 7.187043 4.508409 5.357725 4.702286 43 H 6.815461 5.592501 6.667489 8.347234 9.355082 44 H 7.266484 8.339002 3.662842 4.660631 7.154877 45 H 8.032701 6.783860 7.431874 9.306696 11.177760 46 H 5.499930 4.866880 4.470422 6.054669 9.518182 47 H 9.758759 8.563476 8.810092 10.753458 13.285544 48 H 7.825628 7.159766 6.524774 8.119460 11.945110 41 42 43 44 45 41 H 0.000000 42 H 6.242879 0.000000 43 H 10.485525 7.610376 0.000000 44 H 5.806686 4.167878 9.291126 0.000000 45 H 11.654238 9.146093 2.249347 10.006652 0.000000 46 H 8.509547 8.080261 4.798977 7.538812 4.298494 47 H 13.206994 11.060118 4.700282 11.197245 2.451451 48 H 10.551839 10.217340 6.348167 9.072698 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741425 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2522840538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2085. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3194 2881. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2085. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000428 -0.000003147 -0.000002061 2 9 0.000000320 -0.000002310 -0.000000742 3 9 -0.000000137 0.000001437 -0.000000229 4 8 -0.000000203 0.000001497 0.000000615 5 7 -0.000000089 -0.000000929 0.000003005 6 7 0.000000055 -0.000000227 -0.000001339 7 7 -0.000000068 0.000000393 0.000003641 8 7 -0.000000024 -0.000001258 0.000005358 9 7 -0.000000283 0.000002391 -0.000000004 10 6 -0.000000004 0.000000059 0.000000054 11 6 0.000000139 -0.000000416 -0.000001697 12 6 0.000000141 -0.000001412 0.000001314 13 6 -0.000000017 0.000000428 0.000000051 14 6 -0.000000031 0.000001111 -0.000002833 15 6 0.000000161 -0.000001046 -0.000001681 16 6 0.000000122 -0.000000767 -0.000000469 17 6 -0.000000264 0.000002007 0.000000307 18 6 0.000000245 -0.000001199 -0.000001504 19 6 0.000000030 -0.000000472 -0.000000547 20 6 -0.000000263 0.000002362 0.000000257 21 6 -0.000000011 -0.000001780 0.000003835 22 6 0.000000377 -0.000002810 -0.000001816 23 6 -0.000000162 0.000001085 -0.000000111 24 6 0.000000091 -0.000000436 -0.000001212 25 6 -0.000000224 0.000000237 0.000005113 26 6 0.000000224 -0.000001348 -0.000001272 27 6 -0.000000097 0.000001196 -0.000000688 28 6 0.000000143 -0.000000620 -0.000001043 29 6 -0.000000201 0.000001958 -0.000000409 30 6 -0.000000125 0.000001020 -0.000000522 31 6 -0.000000231 0.000001806 -0.000000241 32 1 0.000000221 -0.000001339 -0.000002128 33 1 0.000000130 -0.000001490 0.000001425 34 1 0.000000255 -0.000002498 0.000000886 35 1 -0.000000164 0.000002067 -0.000002434 36 1 -0.000000087 0.000001574 -0.000002918 37 1 0.000000064 0.000000719 -0.000004102 38 1 -0.000000249 0.000001555 0.000001797 39 1 -0.000000378 0.000002954 0.000000643 40 1 0.000000210 -0.000001439 -0.000000840 41 1 -0.000000441 0.000003579 0.000000525 42 1 0.000000256 -0.000003023 0.000003389 43 1 0.000000516 -0.000003815 -0.000002017 44 1 -0.000000355 0.000001195 0.000006060 45 1 0.000000363 -0.000002661 -0.000001587 46 1 -0.000000209 0.000001917 -0.000000652 47 1 0.000000197 -0.000001348 -0.000001072 48 1 -0.000000373 0.000003242 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006060 RMS 0.000001642 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 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -6.37D-12 DEPred=-1.46D-11 R= 4.36D-01 Trust test= 4.36D-01 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.14842435D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73732 0.26268 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 -0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 0.00000 -0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 0.00000 -0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 -0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 -0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 0.00000 0.00000 -0.00000 0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 -0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 0.00000 -0.00000 1.90851 A14 1.92571 0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 -0.00000 0.00000 1.92018 A19 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 -0.00000 0.00000 0.00000 1.87149 A21 1.94720 0.00000 -0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 -0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 0.00000 0.00000 1.90526 A27 2.14809 -0.00000 -0.00000 0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 0.00000 -0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 0.00000 -0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 -0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 -0.00000 0.00000 3.14047 D5 -2.80481 -0.00000 -0.00000 0.00000 -0.00000 -2.80481 D6 -0.72556 -0.00000 -0.00000 0.00000 -0.00000 -0.72556 D7 1.39687 0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 -0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 -0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 -0.00000 0.00000 0.00594 D25 -3.14028 0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 -0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 -0.00000 -0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99463 -0.00000 -0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 -0.00000 -0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00000 -0.00000 -0.00000 1.22423 D36 1.17167 -0.00000 -0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 -0.00000 -0.00000 -0.00000 -2.94039 D38 -0.89264 -0.00000 -0.00000 -0.00000 -0.00000 -0.89265 D39 1.15747 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 -0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 0.00000 -0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 -0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 -0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 -0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 -0.00000 -0.00000 -0.00001 1.92718 D64 -1.24574 -0.00000 -0.00000 -0.00001 -0.00001 -1.24575 D65 -2.17266 -0.00000 -0.00000 -0.00000 -0.00001 -2.17267 D66 0.93759 -0.00000 -0.00000 -0.00001 -0.00001 0.93759 D67 -0.11052 -0.00000 -0.00000 -0.00000 -0.00001 -0.11052 D68 2.99974 -0.00000 -0.00000 -0.00000 -0.00001 2.99973 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12054 0.00000 -0.00000 0.00000 0.00000 -3.12053 D90 0.02138 -0.00000 -0.00000 0.00000 0.00000 0.02138 D91 0.01994 -0.00000 -0.00000 0.00000 0.00000 0.01994 D92 -3.12133 -0.00000 -0.00000 0.00000 0.00000 -3.12133 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 -0.00000 0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 -0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 D108 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 -0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 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 0.000014 0.000004 NO Predicted change in Energy=-3.149170D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713777 2.562427 2 9 0 -3.569249 -1.143966 1.731347 3 9 0 -7.010170 -1.112395 -1.439005 4 8 0 -0.873667 0.291277 -1.258013 5 7 0 -2.131473 2.040655 0.731700 6 7 0 1.550473 -1.017445 0.229470 7 7 0 -1.824201 2.743508 -0.380953 8 7 0 -3.485748 3.761320 0.752653 9 7 0 8.661942 0.927532 -1.671014 10 6 0 -1.561457 -0.209435 -0.138600 11 6 0 -0.886585 -1.561869 0.255934 12 6 0 -1.438704 0.801551 1.026240 13 6 0 -3.038261 -0.457413 -0.476343 14 6 0 -0.805189 -2.513037 -0.941185 15 6 0 0.478584 -1.382892 0.865905 16 6 0 -3.968997 -0.908065 0.461427 17 6 0 -3.519364 -0.241663 -1.770112 18 6 0 2.652346 -0.968152 1.054877 19 6 0 -5.304111 -1.135613 0.170104 20 6 0 -4.850929 -0.455909 -2.113848 21 6 0 -3.122970 2.659226 1.391462 22 6 0 2.404350 -1.315405 2.360719 23 6 0 -5.722297 -0.899863 -1.131297 24 6 0 3.949167 -0.565485 0.491102 25 6 0 -2.666652 3.762965 -0.324929 26 6 0 5.113455 -0.519672 1.274029 27 6 0 4.034994 -0.215439 -0.865048 28 6 0 6.325592 -0.136969 0.724157 29 6 0 5.242179 0.168880 -1.426839 30 6 0 6.397478 0.210525 -0.633514 31 6 0 7.645524 0.605694 -1.205354 32 1 0 -1.526741 -2.011918 1.020655 33 1 0 -0.380800 1.026755 1.183424 34 1 0 -1.859966 0.400828 1.948009 35 1 0 -0.152248 -2.099652 -1.711250 36 1 0 -1.796756 -2.677389 -1.370574 37 1 0 -0.403613 -3.479049 -0.624245 38 1 0 -1.072806 1.246467 -1.314443 39 1 0 -2.815688 0.097147 -2.521983 40 1 0 -5.988983 -1.484024 0.933915 41 1 0 -5.210748 -0.284925 -3.122158 42 1 0 -3.536300 2.282144 2.316579 43 1 0 3.087457 -1.360510 3.196790 44 1 0 -2.681046 4.529539 -1.087678 45 1 0 5.079866 -0.785907 2.325183 46 1 0 3.137087 -0.249184 -1.471471 47 1 0 7.218667 -0.105723 1.339032 48 1 0 5.296511 0.437546 -2.476506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610600 4.273448 6.297596 0.000000 5 N 5.075399 3.634324 6.201240 2.932807 0.000000 6 N 2.562361 5.336965 8.722238 3.130785 4.812580 7 N 5.930080 4.755992 6.548415 2.772398 1.351449 8 N 7.155938 5.002664 6.401407 4.786120 2.189792 9 N 9.352613 12.863484 15.806019 9.565732 11.113500 10 C 3.861219 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392980 3.841130 12 C 3.672106 2.970090 6.386067 2.407791 1.449849 13 C 5.017563 2.372172 4.139056 2.420126 2.919242 14 C 3.916356 4.081276 6.380549 2.822985 5.029282 15 C 1.749924 4.146206 7.840103 3.023648 4.307096 16 C 5.229513 1.352089 3.591953 3.738444 3.484894 17 C 6.259354 3.616193 3.612967 2.746996 3.659820 18 C 2.537978 6.260732 9.980204 4.400953 5.660590 19 C 6.536791 2.333944 2.345295 4.868713 4.524345 20 C 7.405308 4.111162 2.355570 4.136345 4.661053 21 C 5.958769 3.844341 6.111219 4.205503 1.342007 22 C 1.711966 6.009108 10.154423 5.140238 5.872864 23 C 7.497863 3.590255 1.341071 4.994406 5.001142 24 C 3.979085 7.641952 11.141431 5.201267 6.619972 25 C 7.072217 5.396381 6.623930 4.017220 2.090271 26 C 4.702261 8.717123 12.437611 6.550916 7.703140 27 C 4.977247 8.088754 11.096378 4.950367 6.757579 28 C 6.077373 9.996817 13.545230 7.479420 8.732929 29 C 6.294724 9.451929 12.319166 6.119400 7.907817 30 C 6.767011 10.332612 13.496813 7.298361 8.829280 31 C 8.191564 11.724191 14.757906 8.525154 10.069804 32 H 2.767125 2.330292 6.076764 3.305078 4.107620 33 H 3.270258 3.895954 7.443228 2.597010 2.072897 34 H 3.416074 2.314083 6.347150 3.356093 2.059650 35 H 4.385229 4.943754 6.933967 2.538190 5.198796 36 H 4.784494 3.887806 5.443673 3.110906 5.176053 37 H 3.821738 4.585050 7.064806 3.852009 5.940642 38 H 5.207857 4.606869 6.389995 0.977358 2.436844 39 H 6.469662 4.494334 4.497723 2.325243 3.851211 40 H 6.938362 2.570340 2.609920 5.841463 5.229210 41 H 8.360994 5.195092 2.599159 4.755767 5.453666 42 H 5.866368 3.475891 6.139632 4.881688 2.131596 43 H 2.446067 6.819542 11.113696 6.185805 6.699390 44 H 8.005349 6.397224 7.120124 4.610694 3.131567 45 H 4.432916 8.676868 12.666676 7.031655 7.907721 46 H 4.909960 7.485561 10.183958 4.052630 6.152645 47 H 6.775318 10.844860 14.532401 8.508121 9.612539 48 H 7.118628 9.940267 12.447213 6.291042 8.248483 6 7 8 9 10 6 N 0.000000 7 N 5.089775 0.000000 8 N 6.962315 2.254271 0.000000 9 N 7.613657 10.720132 12.707120 0.000000 10 C 3.236118 2.974500 4.501569 10.399946 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588700 2.428991 3.609082 10.455339 1.547260 13 C 4.676354 3.424753 4.416829 11.842300 1.535094 14 C 3.025950 5.383634 7.030081 10.099344 2.553951 15 C 1.299056 4.887193 6.495511 8.873634 2.558866 16 C 5.525424 4.317839 4.703349 12.940531 2.577666 17 C 5.504854 3.703321 4.731738 12.237691 2.548779 18 C 1.377625 5.989783 7.754704 6.865811 4.444791 19 C 6.855859 5.240326 5.256021 14.237167 3.867889 20 C 6.839913 4.732893 5.278784 13.590721 3.844864 21 C 6.058811 2.198944 1.324499 12.298848 3.606747 22 C 2.315191 6.470872 7.940545 7.774517 4.816366 23 C 7.399912 5.388165 5.502549 14.509894 4.332982 24 C 2.454883 6.711312 8.606254 5.395748 5.557902 25 C 6.398735 1.323689 1.353553 11.755368 4.127486 26 C 3.746161 7.843366 9.620032 4.833161 6.829803 27 C 2.830905 6.581784 8.659857 4.833696 5.643405 28 C 4.880749 8.714215 10.557455 3.511203 7.934427 29 C 4.216565 7.593176 9.686719 3.511404 6.934850 30 C 5.074062 8.606730 10.592816 2.591969 7.985358 31 C 6.468612 9.742976 11.734436 1.163411 9.304348 32 H 3.329294 4.966595 6.102442 10.940508 2.143366 33 H 2.969612 2.734580 4.159821 9.483082 2.160987 34 H 4.073814 3.303558 3.919815 11.139358 2.194416 35 H 2.799433 5.293517 7.178721 9.319625 2.834081 36 H 4.064418 5.510556 6.986970 11.066620 2.768379 37 H 3.256805 6.387291 7.988639 10.134001 3.502403 38 H 3.793489 1.917585 4.052118 9.746496 1.934177 39 H 5.279789 3.545460 4.959676 11.539051 2.710647 40 H 7.586655 6.078348 5.814866 15.074842 4.730523 41 H 7.581827 5.306063 5.861900 14.000979 4.714302 42 H 6.412376 3.228129 2.153226 12.904766 4.016949 43 H 3.359316 7.332640 8.684122 7.746325 5.836283 44 H 7.099976 2.103223 2.150471 11.915457 4.961059 45 H 4.111233 8.212557 9.824453 5.633537 7.107019 46 H 2.449647 5.895746 8.055607 5.652301 4.884101 47 H 5.847289 9.635867 11.396594 3.494430 8.904197 48 H 4.844802 7.772602 9.929905 3.495001 7.274346 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531156 3.906225 3.070550 0.000000 15 C 1.505916 2.910926 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814831 4.491106 17 C 3.574819 3.638272 1.397084 3.634970 4.922862 18 C 3.676253 4.457505 5.915107 4.280827 2.221027 19 C 4.438874 4.407601 2.451923 4.834517 5.829652 20 C 4.749215 4.804647 2.442783 4.687742 6.175915 21 C 4.910039 2.533987 3.634461 6.129082 5.439311 22 C 3.914219 4.586000 6.197345 4.757945 2.438770 23 C 5.074128 5.089101 2.797995 5.178458 6.532462 24 C 4.942932 5.584292 7.054912 5.333696 3.585189 25 C 5.644457 3.479006 4.239411 6.575181 6.147392 26 C 6.174396 6.688633 8.337754 6.626540 4.732203 27 C 5.224118 5.879847 7.088058 5.358370 4.123978 28 C 7.366482 7.826644 9.445931 7.698513 5.979960 29 C 6.587029 7.145072 8.358311 6.633189 5.509674 30 C 7.549176 8.031802 9.460656 7.706547 6.310352 31 C 8.923596 9.356365 10.761269 9.011705 7.720727 32 H 1.094141 2.814851 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150205 2.577937 34 H 2.768170 1.089816 2.828858 4.236815 3.133914 35 H 2.167550 4.191157 3.542741 1.090972 2.748348 36 H 2.172171 4.239804 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787454 3.751567 39 H 3.767041 3.870679 2.131130 3.654325 4.951821 40 H 5.147833 5.092879 3.427757 5.607725 6.468714 41 H 5.633869 5.711213 3.427796 5.397229 7.034108 42 H 5.103302 2.873507 3.943809 6.408257 5.626387 43 H 4.947948 5.465522 7.199439 5.796884 3.498536 44 H 6.490811 4.462057 5.036965 7.289593 6.982591 45 H 6.362581 6.833669 8.594210 6.948814 4.863916 46 H 4.571324 5.317938 6.258479 4.576874 3.717023 47 H 8.305936 8.710399 10.422276 8.681983 6.876317 48 H 7.049437 7.600319 8.618005 6.949381 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648155 6.826299 0.000000 19 C 1.385344 2.783685 8.007251 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782365 4.309041 6.828281 4.544215 4.997710 22 C 6.662791 7.301169 1.373794 8.015702 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925627 7.810052 1.470282 9.276381 9.178206 25 C 4.912532 4.341971 7.251142 5.585455 5.076435 26 C 9.126998 9.158037 2.511219 10.493985 10.524767 27 C 8.142673 7.608426 2.482822 9.441246 8.976466 28 C 10.326769 10.156549 3.780605 11.685643 11.535623 29 C 9.464202 8.777871 3.762844 10.745983 10.135737 30 C 10.483985 9.992001 4.273870 11.806145 11.364954 31 C 11.830753 11.211231 5.702409 13.138382 12.574327 32 H 2.737853 3.859110 4.307596 3.969870 4.826645 33 H 4.140044 4.492532 3.632651 5.471896 5.749117 34 H 2.893292 4.121992 4.799244 4.169380 5.116497 35 H 4.550602 3.846175 4.098475 5.568713 4.994155 36 H 3.347442 3.009945 5.347785 4.129444 3.849078 37 H 4.527760 4.636980 4.296852 5.489770 5.580046 38 H 4.022890 2.899623 4.939127 5.077610 4.220349 39 H 3.352806 1.084095 6.620286 3.867723 2.148173 40 H 2.152978 3.867071 8.657558 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715676 4.803221 7.103214 4.406084 5.371580 43 H 7.581587 8.340985 2.220599 8.923555 9.593704 44 H 5.798799 4.892122 7.953629 6.368393 5.533182 45 H 9.239612 9.540147 2.745860 10.611015 10.882766 46 H 7.393689 6.663151 2.671016 8.644903 8.016469 47 H 11.250679 11.179918 4.655730 12.619312 12.558669 48 H 9.812836 8.870173 4.630148 11.038684 10.193150 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078182 8.854899 0.000000 24 C 7.824610 2.538564 9.812299 0.000000 25 C 2.091044 7.662741 5.632864 7.947984 0.000000 26 C 8.829375 3.025448 11.106019 1.403794 9.023730 27 C 8.036913 3.778161 9.784889 1.403225 7.812264 28 C 9.876199 4.409443 12.213777 2.425971 9.857511 29 C 9.171715 4.960038 11.020403 2.426864 8.756783 30 C 10.036712 5.219097 12.180710 2.803780 9.740303 31 C 11.265918 6.624002 13.452540 4.232337 10.820558 32 H 4.950255 4.211220 4.844611 5.688424 6.038150 33 H 3.198083 3.824761 6.131997 4.665099 3.871317 34 H 2.646750 4.615211 5.107986 6.066495 4.137748 35 H 6.410844 4.871567 5.727241 4.901594 6.527970 36 H 6.153628 5.781595 4.315869 6.398563 6.582419 37 H 7.009736 4.634223 5.932766 5.355329 7.593267 38 H 3.677088 5.671033 5.124261 5.635901 3.138828 39 H 4.687614 7.285937 3.372894 7.435122 4.276386 40 H 5.058646 8.515411 2.162745 9.990326 6.336676 41 H 5.779239 9.439997 2.145544 9.850808 5.539162 42 H 1.081145 6.945187 5.176061 8.214230 3.150664 43 H 7.614912 1.080595 9.826307 2.948789 8.471262 44 H 3.136799 8.480334 6.223304 8.509497 1.081494 45 H 8.945797 2.727640 11.342265 2.165853 9.366103 46 H 7.472853 4.044678 8.889757 2.147374 7.148096 47 H 10.705005 5.068020 13.198551 3.408812 10.745001 48 H 9.528100 5.902219 11.180894 3.410001 8.893798 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718333 2.452913 2.452740 1.428558 32 H 6.810521 6.141344 8.078519 7.520930 8.394568 33 H 5.708457 5.023795 6.822087 6.258379 7.064881 34 H 7.066128 6.560763 8.293997 7.866629 8.653661 35 H 6.255865 4.668973 7.193450 5.858921 7.028324 36 H 7.707184 6.350280 8.764368 7.592826 8.719448 37 H 6.542125 5.514559 7.633471 6.769527 7.737433 38 H 6.934642 5.331861 7.797825 6.407250 7.572449 39 H 8.812575 7.055139 9.703362 8.132263 9.405403 40 H 11.149429 10.262830 12.389806 11.595009 12.599712 41 H 11.223668 9.517516 12.161545 10.599232 11.882328 42 H 9.151794 8.584006 10.278367 9.774495 10.567620 43 H 2.916965 4.325222 4.253996 5.325393 5.300530 44 H 9.582611 8.226151 10.304298 9.050296 10.063783 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146667 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384833 3.251647 0.000000 34 H 10.016986 2.606216 1.778850 0.000000 35 H 8.269224 3.059450 4.266825 4.749618 0.000000 36 H 9.998128 2.496746 4.716834 4.526854 1.776020 37 H 9.044966 2.473781 4.854942 4.877592 1.774120 38 H 8.742526 4.034329 2.601247 3.460971 3.493050 39 H 10.555998 4.319702 4.530220 4.581098 3.546425 40 H 13.958623 4.494195 6.149632 4.650788 6.437653 41 H 13.028855 5.806661 6.602041 6.115929 5.556287 42 H 11.842622 4.914948 3.580115 2.546624 6.846558 43 H 6.634818 5.143027 4.667064 5.398033 5.927131 44 H 11.047554 6.969085 4.766396 5.189973 7.122488 45 H 4.580813 6.844863 5.865853 7.050664 6.737487 46 H 4.596481 5.573977 4.588248 6.089819 3.781725 47 H 2.676233 8.956401 7.684961 9.113123 8.222552 48 H 2.676185 8.049024 6.780421 8.413848 6.059039 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990476 4.822313 0.000000 39 H 3.172068 4.712610 2.411790 0.000000 40 H 4.930472 6.132238 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300607 42 H 6.420131 7.187039 4.508409 5.357722 4.702280 43 H 6.815462 5.592503 6.667484 8.347231 9.355085 44 H 7.266485 8.339002 3.662843 4.660628 7.154874 45 H 8.032699 6.783854 7.431877 9.306696 11.177764 46 H 5.499923 4.866865 4.470439 6.054672 9.518185 47 H 9.758754 8.563465 8.810101 10.753459 13.285550 48 H 7.825620 7.159748 6.524794 8.119465 11.945115 41 42 43 44 45 41 H 0.000000 42 H 6.242874 0.000000 43 H 10.485524 7.610379 0.000000 44 H 5.806682 4.167878 9.291124 0.000000 45 H 11.654237 9.146110 2.249347 10.006665 0.000000 46 H 8.509547 8.080287 4.798977 7.538843 4.298494 47 H 13.206994 11.060146 4.700282 11.197272 2.451451 48 H 10.551840 10.217375 6.348167 9.072742 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741428 0.0622862 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2519306577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 86. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000407 -0.000003153 -0.000002124 2 9 0.000000313 -0.000002311 -0.000000731 3 9 -0.000000131 0.000001445 -0.000000218 4 8 -0.000000165 0.000001415 0.000000576 5 7 -0.000000195 -0.000001137 0.000003337 6 7 0.000000045 -0.000000217 -0.000001335 7 7 0.000000037 0.000000446 0.000003356 8 7 0.000000137 -0.000001441 0.000005377 9 7 -0.000000299 0.000002420 0.000000000 10 6 0.000000027 0.000000005 0.000000085 11 6 0.000000103 -0.000000366 -0.000001665 12 6 0.000000210 -0.000001515 0.000001285 13 6 -0.000000027 0.000000460 -0.000000006 14 6 -0.000000016 0.000001112 -0.000002856 15 6 0.000000205 -0.000001072 -0.000001654 16 6 0.000000044 -0.000000780 -0.000000420 17 6 -0.000000267 0.000001990 0.000000291 18 6 0.000000193 -0.000001198 -0.000001551 19 6 0.000000071 -0.000000458 -0.000000514 20 6 -0.000000296 0.000002353 0.000000270 21 6 -0.000000106 -0.000001511 0.000003736 22 6 0.000000399 -0.000002838 -0.000001796 23 6 -0.000000155 0.000001107 -0.000000157 24 6 0.000000116 -0.000000446 -0.000001195 25 6 -0.000000427 0.000000417 0.000005235 26 6 0.000000189 -0.000001376 -0.000001259 27 6 -0.000000102 0.000001216 -0.000000734 28 6 0.000000124 -0.000000635 -0.000000958 29 6 -0.000000240 0.000001954 -0.000000423 30 6 -0.000000141 0.000001046 -0.000000577 31 6 -0.000000170 0.000001795 -0.000000259 32 1 0.000000239 -0.000001343 -0.000002135 33 1 0.000000143 -0.000001466 0.000001432 34 1 0.000000250 -0.000002484 0.000000876 35 1 -0.000000166 0.000002062 -0.000002433 36 1 -0.000000079 0.000001580 -0.000002912 37 1 0.000000056 0.000000730 -0.000004102 38 1 -0.000000270 0.000001594 0.000001812 39 1 -0.000000359 0.000002944 0.000000641 40 1 0.000000204 -0.000001430 -0.000000838 41 1 -0.000000442 0.000003579 0.000000519 42 1 0.000000310 -0.000003019 0.000003343 43 1 0.000000545 -0.000003821 -0.000001981 44 1 -0.000000329 0.000001164 0.000006054 45 1 0.000000382 -0.000002658 -0.000001581 46 1 -0.000000198 0.000001924 -0.000000638 47 1 0.000000208 -0.000001347 -0.000001058 48 1 -0.000000379 0.000003262 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006054 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000044 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= 9.09D-12 DEPred=-3.15D-12 R=-2.89D+00 Trust test=-2.89D+00 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-2.00591082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621608D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 -0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 -0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86956 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 0.00000 0.00000 0.00000 0.00000 1.90527 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 -0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 -0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 -0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 -0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 -0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 0.00000 0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72556 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00001 0.00001 2.12778 D14 -2.06823 0.00000 0.00000 0.00001 0.00001 -2.06822 D15 -0.01047 0.00000 0.00000 0.00001 0.00001 -0.01046 D16 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00001 0.00001 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00001 0.00001 -0.92453 D31 1.24660 0.00000 0.00000 0.00001 0.00001 1.24661 D32 -2.98885 0.00000 0.00000 0.00001 0.00001 -2.98884 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82350 0.00000 0.00000 0.00001 0.00001 -0.82349 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22425 D36 1.17167 0.00000 0.00000 0.00001 0.00001 1.17168 D37 -2.94039 0.00000 0.00000 0.00001 0.00001 -2.94037 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89263 D39 1.15748 0.00000 0.00000 -0.00000 -0.00000 1.15748 D40 -0.92715 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09942 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12786 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92718 0.00000 0.00000 0.00003 0.00003 1.92721 D64 -1.24575 0.00000 0.00000 0.00003 0.00003 -1.24572 D65 -2.17267 0.00000 0.00000 0.00003 0.00003 -2.17264 D66 0.93759 0.00000 0.00000 0.00003 0.00003 0.93762 D67 -0.11052 0.00000 0.00000 0.00003 0.00003 -0.11049 D68 2.99973 0.00000 0.00000 0.00003 0.00003 2.99976 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00787 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00001 0.00001 3.13867 D87 -3.14054 -0.00000 0.00000 -0.00001 -0.00001 -3.14054 D88 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12053 -0.00000 0.00000 0.00004 0.00004 -3.12049 D90 0.02138 0.00000 0.00000 0.00004 0.00004 0.02142 D91 0.01994 0.00000 0.00000 0.00005 0.00005 0.01999 D92 -3.12133 0.00000 0.00000 0.00005 0.00005 -3.12128 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00001 0.00001 -3.14101 D102 0.00199 0.00000 0.00000 0.00001 0.00001 0.00200 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 0.00001 0.00001 -3.13992 D105 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D107 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 0.00000 0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000336 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-9.698878D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751640 -1.713838 2.562419 2 9 0 -3.569241 -1.143932 1.731366 3 9 0 -7.010188 -1.112369 -1.438958 4 8 0 -0.873667 0.291233 -1.258039 5 7 0 -2.131433 2.040654 0.731661 6 7 0 1.550463 -1.017458 0.229475 7 7 0 -1.824166 2.743487 -0.381006 8 7 0 -3.485681 3.761340 0.752608 9 7 0 8.661905 0.927644 -1.670979 10 6 0 -1.561453 -0.209456 -0.138613 11 6 0 -0.886593 -1.561891 0.255934 12 6 0 -1.438677 0.801545 1.026212 13 6 0 -3.038262 -0.457421 -0.476340 14 6 0 -0.805205 -2.513071 -0.941177 15 6 0 0.478577 -1.382921 0.865905 16 6 0 -3.968997 -0.908046 0.461446 17 6 0 -3.519374 -0.241687 -1.770108 18 6 0 2.652337 -0.968178 1.054880 19 6 0 -5.304116 -1.135581 0.170137 20 6 0 -4.850944 -0.455922 -2.113830 21 6 0 -3.122911 2.659250 1.391428 22 6 0 2.404346 -1.315458 2.360716 23 6 0 -5.722310 -0.899848 -1.131265 24 6 0 3.949154 -0.565488 0.491111 25 6 0 -2.666600 3.762957 -0.324986 26 6 0 5.113454 -0.519733 1.274024 27 6 0 4.034963 -0.215358 -0.865018 28 6 0 6.325585 -0.137002 0.724158 29 6 0 5.242142 0.168990 -1.426803 30 6 0 6.397453 0.210580 -0.633492 31 6 0 7.645492 0.605779 -1.205325 32 1 0 -1.526754 -2.011927 1.020659 33 1 0 -0.380769 1.026738 1.183384 34 1 0 -1.859936 0.400839 1.947990 35 1 0 -0.152256 -2.099700 -1.711243 36 1 0 -1.796772 -2.677415 -1.370567 37 1 0 -0.403640 -3.479085 -0.624227 38 1 0 -1.072797 1.246425 -1.314481 39 1 0 -2.815699 0.097101 -2.521991 40 1 0 -5.988986 -1.483971 0.933959 41 1 0 -5.210769 -0.284950 -3.122140 42 1 0 -3.536235 2.282189 2.316556 43 1 0 3.087455 -1.360573 3.196786 44 1 0 -2.680992 4.529520 -1.087746 45 1 0 5.079880 -0.786039 2.325160 46 1 0 3.137046 -0.249059 -1.471430 47 1 0 7.218670 -0.105800 1.339022 48 1 0 5.296460 0.437724 -2.476454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753214 4.678896 0.000000 4 O 4.610622 4.273448 6.297596 0.000000 5 N 5.075431 3.634321 6.201241 2.932807 0.000000 6 N 2.562361 5.336951 8.722237 3.130780 4.812547 7 N 5.930116 4.755988 6.548413 2.772397 1.351449 8 N 7.155968 5.002664 6.401417 4.786122 2.189792 9 N 9.352613 12.863449 15.806011 9.565703 11.113398 10 C 3.861235 2.898496 5.674052 1.406006 2.478961 11 C 2.833155 3.090015 6.369706 2.392980 3.841130 12 C 3.672135 2.970089 6.386068 2.407791 1.449849 13 C 5.017570 2.372173 4.139056 2.420126 2.919244 14 C 3.916341 4.081290 6.380562 2.822979 5.029282 15 C 1.749923 4.146199 7.840101 3.023656 4.307092 16 C 5.229513 1.352089 3.591953 3.738444 3.484894 17 C 6.259360 3.616193 3.612967 2.746995 3.659824 18 C 2.537978 6.260716 9.980201 4.400957 5.660566 19 C 6.536786 2.333944 2.345295 4.868713 4.524345 20 C 7.405310 4.111162 2.355570 4.136345 4.661057 21 C 5.958797 3.844342 6.111229 4.205506 1.342007 22 C 1.711966 6.009097 10.154419 5.140255 5.872870 23 C 7.497860 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641931 11.141429 5.201261 6.619924 25 C 7.072252 5.396379 6.623933 4.017221 2.090271 26 C 4.702263 8.717109 12.437612 6.550926 7.703125 27 C 4.977246 8.088719 11.096369 4.950329 6.757471 28 C 6.077374 9.996797 13.545230 7.479420 8.732892 29 C 6.294723 9.451892 12.319156 6.119358 7.907699 30 C 6.767011 10.332582 13.496807 7.298339 8.829197 31 C 8.191564 11.724158 14.757899 8.525128 10.069710 32 H 2.767122 2.330295 6.076757 3.305077 4.107624 33 H 3.270297 3.895953 7.443229 2.597011 2.072898 34 H 3.416096 2.314080 6.347149 3.356093 2.059650 35 H 4.385215 4.943767 6.933988 2.538186 5.198793 36 H 4.784482 3.887828 5.443689 3.110893 5.176054 37 H 3.821712 4.585061 7.064815 3.852005 5.940642 38 H 5.207886 4.606867 6.389993 0.977358 2.436844 39 H 6.469671 4.494334 4.497723 2.325242 3.851217 40 H 6.938354 2.570340 2.609920 5.841463 5.229208 41 H 8.360997 5.195092 2.599159 4.755766 5.453671 42 H 5.866392 3.475895 6.139647 4.881691 2.131595 43 H 2.446068 6.819530 11.113691 6.185824 6.699401 44 H 8.005385 6.397221 7.120126 4.610694 3.131567 45 H 4.432918 8.676865 12.666682 7.031683 7.907748 46 H 4.909957 7.485519 10.183944 4.052564 6.152502 47 H 6.775320 10.844846 14.532403 8.508130 9.612522 48 H 7.118627 9.940223 12.447199 6.290983 8.248332 6 7 8 9 10 6 N 0.000000 7 N 5.089746 0.000000 8 N 6.962280 2.254271 0.000000 9 N 7.613655 10.720028 12.706985 0.000000 10 C 3.236105 2.974499 4.501572 10.399913 0.000000 11 C 2.497268 4.452080 5.944640 10.054083 1.562109 12 C 3.588666 2.428992 3.609082 10.455262 1.547260 13 C 4.676347 3.424752 4.416836 11.842275 1.535094 14 C 3.025963 5.383630 7.030085 10.099371 2.553950 15 C 1.299056 4.887193 6.495507 8.873632 2.558866 16 C 5.525416 4.317836 4.703353 12.940505 2.577667 17 C 5.504852 3.703323 4.731750 12.237676 2.548779 18 C 1.377625 5.989767 7.754675 6.865810 4.444785 19 C 6.855854 5.240322 5.256027 14.237147 3.867889 20 C 6.839914 4.732893 5.278798 13.590712 3.844865 21 C 6.058775 2.198945 1.324498 12.298727 3.606751 22 C 2.315191 6.470888 7.940549 7.774517 4.816372 23 C 7.399910 5.388163 5.502559 14.509881 4.332982 24 C 2.454883 6.711269 8.606196 5.395748 5.557886 25 C 6.398704 1.323689 1.353553 11.755242 4.127487 26 C 3.746160 7.843360 9.620010 4.833161 6.829802 27 C 2.830904 6.581673 8.659730 4.833696 5.643365 28 C 4.880748 8.714186 10.557406 3.511202 7.934418 29 C 4.216563 7.593051 9.686574 3.511404 6.934807 30 C 5.074061 8.606647 10.592710 2.591969 7.985331 31 C 6.468611 9.742881 11.734313 1.163411 9.304317 32 H 3.329295 4.966597 6.102448 10.940510 2.143366 33 H 2.969569 2.734582 4.159820 9.482993 2.160987 34 H 4.073780 3.303558 3.919816 11.139282 2.194416 35 H 2.799444 5.293512 7.178724 9.319650 2.834082 36 H 4.064428 5.510550 6.986978 11.066645 2.768377 37 H 3.256829 6.387288 7.988643 10.134055 3.502403 38 H 3.793476 1.917583 4.052119 9.746442 1.934177 39 H 5.279790 3.545464 4.959690 11.539039 2.710647 40 H 7.586648 6.078343 5.814870 15.074820 4.730523 41 H 7.581831 5.306065 5.861916 14.000977 4.714302 42 H 6.412338 3.228129 2.153225 12.904644 4.016953 43 H 3.359316 7.332661 8.684131 7.746326 5.836291 44 H 7.099947 2.103223 2.150471 11.915326 4.961060 45 H 4.111233 8.212597 9.824481 5.633537 7.107034 46 H 2.449645 5.895590 8.055443 5.652302 4.884042 47 H 5.847288 9.635861 11.396569 3.494429 8.904195 48 H 4.844800 7.772436 9.929716 3.495001 7.274290 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906224 3.070556 0.000000 15 C 1.505916 2.910920 3.876381 2.488147 0.000000 16 C 3.157683 3.105507 1.395984 3.814844 4.491103 17 C 3.574818 3.638274 1.397084 3.634972 4.922864 18 C 3.676253 4.457482 5.915102 4.280834 2.221027 19 C 4.438875 4.407600 2.451923 4.834532 5.829649 20 C 4.749214 4.804649 2.442783 4.687748 6.175916 21 C 4.910041 2.533988 3.634469 6.129088 5.439305 22 C 3.914219 4.586004 6.197346 4.757939 2.438770 23 C 5.074129 5.089101 2.797995 5.178469 6.532460 24 C 4.942932 5.584250 7.054902 5.333710 3.585188 25 C 5.644458 3.479007 4.239414 6.575181 6.147391 26 C 6.174396 6.688618 8.337754 6.626540 4.732203 27 C 5.224117 5.879760 7.088031 5.358406 4.123976 28 C 7.366481 7.826613 9.445925 7.698520 5.979959 29 C 6.587028 7.144981 8.358281 6.633226 5.509672 30 C 7.549175 8.031736 9.460636 7.706570 6.310351 31 C 8.923595 9.356293 10.761247 9.011730 7.720725 32 H 1.094140 2.814856 2.634797 2.149553 2.107356 33 H 2.795894 1.092971 3.466942 4.150199 2.577931 34 H 2.768169 1.089816 2.828858 4.236816 3.133904 35 H 2.167550 4.191152 3.542753 1.090972 2.748347 36 H 2.172171 4.239805 2.696167 1.092973 3.443070 37 H 2.164153 4.703089 4.011678 1.093112 2.718952 38 H 3.222967 2.410525 2.732879 3.787449 3.751573 39 H 3.767038 3.870681 2.131130 3.654321 4.951824 40 H 5.147835 5.092878 3.427757 5.607742 6.468710 41 H 5.633868 5.711215 3.427796 5.397233 7.034110 42 H 5.103305 2.873507 3.943820 6.408266 5.626379 43 H 4.947948 5.465530 7.199441 5.796877 3.498536 44 H 6.490812 4.462058 5.036967 7.289591 6.982592 45 H 6.362581 6.833687 8.594221 6.948800 4.863917 46 H 4.571322 5.317822 6.258439 4.576927 3.717020 47 H 8.305935 8.710384 10.422276 8.681983 6.876317 48 H 7.049435 7.600204 8.617966 6.949430 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648146 6.826300 0.000000 19 C 1.385343 2.783685 8.007243 0.000000 20 C 2.759401 1.391805 8.161027 2.425656 0.000000 21 C 3.782370 4.309053 6.828250 4.544222 4.997722 22 C 6.662785 7.301175 1.373794 8.015695 8.567357 23 C 2.368734 2.386257 8.655554 1.387120 1.386284 24 C 7.925613 7.810050 1.470282 9.276370 9.178206 25 C 4.912532 4.341979 7.251122 5.585456 5.076442 26 C 9.126992 9.158044 2.511219 10.493979 10.524773 27 C 8.142647 7.608409 2.482821 9.441226 8.976455 28 C 10.326758 10.156551 3.780605 11.685634 11.535627 29 C 9.464172 8.777851 3.762843 10.745961 10.135724 30 C 10.483963 9.991991 4.273869 11.806129 11.364948 31 C 11.830729 11.211218 5.702409 13.138363 12.574320 32 H 2.737850 3.859102 4.307597 3.969866 4.826636 33 H 4.140043 4.492534 3.632622 5.471895 5.749119 34 H 2.893290 4.121993 4.799215 4.169379 5.116497 35 H 4.550618 3.846187 4.098478 5.568732 4.994172 36 H 3.347462 3.009944 5.347790 4.129465 3.849083 37 H 4.527769 4.636980 4.296866 5.489780 5.580049 38 H 4.022888 2.899623 4.939126 5.077608 4.220348 39 H 3.352806 1.084095 6.620291 3.867723 2.148174 40 H 2.152978 3.867071 8.657548 1.083442 3.411898 41 H 3.843479 2.165798 8.929880 3.401673 1.084156 42 H 3.715685 4.803235 7.103178 4.406095 5.371595 43 H 7.581581 8.340991 2.220599 8.923546 9.593707 44 H 5.798799 4.892128 7.953612 6.368392 5.533188 45 H 9.239615 9.540163 2.745860 10.611017 10.882779 46 H 7.393654 6.663122 2.671015 8.644876 8.016449 47 H 11.250672 11.179926 4.655730 12.619307 12.558676 48 H 9.812799 8.870143 4.630147 11.038656 10.193130 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078192 8.854897 0.000000 24 C 7.824553 2.538565 9.812295 0.000000 25 C 2.091044 7.662753 5.632868 7.947934 0.000000 26 C 8.829351 3.025450 11.106020 1.403794 9.023719 27 C 8.036796 3.778160 9.784876 1.403225 7.812142 28 C 9.876151 4.409444 12.213775 2.425971 9.857473 29 C 9.171583 4.960037 11.020388 2.426864 8.756643 30 C 10.036614 5.219097 12.180701 2.803779 9.740206 31 C 11.265806 6.624003 13.452529 4.232337 10.820444 32 H 4.950261 4.211219 4.844604 5.688425 6.038154 33 H 3.198081 3.824769 6.131997 4.665047 3.871317 34 H 2.646751 4.615205 5.107986 6.066450 4.137748 35 H 6.410847 4.871560 5.727261 4.901606 6.527969 36 H 6.153638 5.781591 4.315885 6.398574 6.582419 37 H 7.009740 4.634215 5.932773 5.355357 7.593267 38 H 3.677090 5.671053 5.124259 5.635884 3.138828 39 H 4.687626 7.285947 3.372894 7.435123 4.276396 40 H 5.058650 8.515401 2.162745 9.990313 6.336674 41 H 5.779253 9.440002 2.145544 9.850812 5.539172 42 H 1.081145 6.945179 5.176075 8.214169 3.150664 43 H 7.614916 1.080595 9.826304 2.948790 8.471280 44 H 3.136798 8.480349 6.223306 8.509450 1.081494 45 H 8.945818 2.727643 11.342272 2.165853 9.366141 46 H 7.472703 4.044676 8.889738 2.147374 7.147931 47 H 10.704978 5.068022 13.198552 3.408812 10.744988 48 H 9.527932 5.902218 11.180873 3.410001 8.893611 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452740 1.428558 32 H 6.810521 6.141346 8.078520 7.520932 8.394570 33 H 5.708439 5.023688 6.822050 6.258269 7.064803 34 H 7.066106 6.560682 8.293961 7.866542 8.653596 35 H 6.255863 4.669009 7.193454 5.858958 7.028344 36 H 7.707183 6.350310 8.764374 7.592858 8.719467 37 H 6.542129 5.514626 7.633487 6.769596 7.737479 38 H 6.934650 5.331795 7.797818 6.407178 7.572407 39 H 8.812587 7.055123 9.703369 8.132245 9.405396 40 H 11.149420 10.262809 12.389794 11.594986 12.599693 41 H 11.223679 9.517511 12.161553 10.599225 11.882329 42 H 9.151763 8.583891 10.278312 9.774367 10.567521 43 H 2.916968 4.325222 4.253998 5.325393 5.300532 44 H 9.582604 8.226027 10.304264 9.050151 10.063685 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794769 0.000000 33 H 8.384749 3.251653 0.000000 34 H 10.016914 2.606222 1.778850 0.000000 35 H 8.269248 3.059450 4.266813 4.749615 0.000000 36 H 9.998151 2.496747 4.716829 4.526859 1.776020 37 H 9.045017 2.473780 4.854938 4.877592 1.774120 38 H 8.742477 4.034330 2.601249 3.460971 3.493045 39 H 10.555989 4.319693 4.530223 4.581099 3.546431 40 H 13.958603 4.494193 6.149631 4.650787 6.437673 41 H 13.028854 5.806652 6.602043 6.115930 5.556303 42 H 11.842509 4.914957 3.580112 2.546625 6.846563 43 H 6.634819 5.143026 4.667078 5.398031 5.927123 44 H 11.047436 6.969087 4.766397 5.189974 7.122486 45 H 4.580813 6.844862 5.865876 7.050673 6.737470 46 H 4.596482 5.573979 4.588107 6.089715 3.781785 47 H 2.676233 8.956401 7.684942 9.113101 8.222548 48 H 2.676185 8.049027 6.780286 8.413742 6.059090 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990464 4.822309 0.000000 39 H 3.172055 4.712605 2.411791 0.000000 40 H 4.930498 6.132252 6.056357 4.951074 0.000000 41 H 4.521866 6.288924 4.768182 2.498500 4.300606 42 H 6.420147 7.187046 4.508411 5.357735 4.702289 43 H 6.815457 5.592493 6.667508 8.347242 9.355073 44 H 7.266481 8.339001 3.662842 4.660637 7.154871 45 H 8.032686 6.783832 7.431913 9.306717 11.177761 46 H 5.499968 4.866958 4.470334 6.054642 9.518160 47 H 9.758753 8.563469 8.810108 10.753472 13.285541 48 H 7.825663 7.159838 6.524692 8.119435 11.945087 41 42 43 44 45 41 H 0.000000 42 H 6.242891 0.000000 43 H 10.485529 7.610374 0.000000 44 H 5.806690 4.167878 9.291146 0.000000 45 H 11.654254 9.146122 2.249351 10.006710 0.000000 46 H 8.509533 8.080145 4.798975 7.538674 4.298494 47 H 13.207006 11.060110 4.700285 11.197263 2.451451 48 H 10.551826 10.217215 6.348167 9.072543 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741420 0.0622867 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2531247671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 827. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1449 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 827. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2264 2122. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000529 -0.000003155 -0.000002023 2 9 0.000000298 -0.000002317 -0.000000765 3 9 -0.000000177 0.000001434 -0.000000248 4 8 -0.000000230 0.000001595 0.000000649 5 7 0.000000274 -0.000000963 0.000002539 6 7 0.000000078 -0.000000242 -0.000001345 7 7 -0.000000435 0.000000351 0.000004186 8 7 -0.000000239 -0.000000693 0.000005089 9 7 -0.000000295 0.000002385 0.000000005 10 6 -0.000000083 0.000000195 0.000000103 11 6 0.000000160 -0.000000431 -0.000001716 12 6 0.000000028 -0.000001190 0.000001329 13 6 -0.000000049 0.000000353 0.000000088 14 6 -0.000000045 0.000001095 -0.000002834 15 6 0.000000150 -0.000001018 -0.000001718 16 6 0.000000192 -0.000000742 -0.000000534 17 6 -0.000000274 0.000002013 0.000000335 18 6 0.000000268 -0.000001244 -0.000001326 19 6 0.000000020 -0.000000477 -0.000000557 20 6 -0.000000242 0.000002371 0.000000253 21 6 0.000000272 -0.000002219 0.000003861 22 6 0.000000380 -0.000002759 -0.000001935 23 6 -0.000000113 0.000001079 -0.000000085 24 6 0.000000037 -0.000000466 -0.000001127 25 6 0.000000013 0.000000017 0.000004988 26 6 0.000000232 -0.000001343 -0.000001290 27 6 -0.000000153 0.000001190 -0.000000662 28 6 0.000000097 -0.000000626 -0.000000989 29 6 -0.000000194 0.000001967 -0.000000491 30 6 -0.000000094 0.000001008 -0.000000475 31 6 -0.000000153 0.000001833 -0.000000300 32 1 0.000000222 -0.000001347 -0.000002122 33 1 0.000000098 -0.000001535 0.000001421 34 1 0.000000281 -0.000002512 0.000000886 35 1 -0.000000151 0.000002075 -0.000002452 36 1 -0.000000096 0.000001573 -0.000002924 37 1 0.000000074 0.000000698 -0.000004104 38 1 -0.000000214 0.000001480 0.000001778 39 1 -0.000000391 0.000002961 0.000000649 40 1 0.000000209 -0.000001445 -0.000000832 41 1 -0.000000441 0.000003579 0.000000536 42 1 0.000000128 -0.000003081 0.000003603 43 1 0.000000462 -0.000003802 -0.000002069 44 1 -0.000000394 0.000001219 0.000006104 45 1 0.000000356 -0.000002652 -0.000001601 46 1 -0.000000212 0.000001900 -0.000000681 47 1 0.000000186 -0.000001343 -0.000001082 48 1 -0.000000368 0.000003234 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006104 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000056 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= 3.23D-11 DEPred=-9.70D-12 R=-3.33D+00 Trust test=-3.33D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-4.61920201D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23474 0.76526 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 0.00000 -0.00000 2.73982 R9 2.53603 0.00000 -0.00000 0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 -0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04852 0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64954 0.00000 -0.00000 0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 0.00000 0.00000 -0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 -0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 0.00000 -0.00000 1.79182 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 -0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 0.00000 1.94263 A16 1.97257 0.00000 -0.00000 0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92019 A19 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 0.00000 -0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 -0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 0.00000 1.94532 A26 1.90527 -0.00000 -0.00000 0.00000 -0.00000 1.90527 A27 2.14809 0.00000 -0.00000 0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12541 0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 -0.00000 0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80482 -0.00000 0.00000 -0.00000 0.00000 -2.80482 D6 -0.72556 -0.00000 0.00000 -0.00000 0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00001 0.00000 -0.00000 2.12778 D14 -2.06822 -0.00000 -0.00001 0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00001 0.00000 -0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 -0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 -0.00000 0.00000 0.03299 D20 -0.00835 0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 0.00000 -0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 -0.00000 -0.00000 0.00000 0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00001 0.00000 -0.00000 -0.92453 D31 1.24661 -0.00000 -0.00001 0.00000 -0.00000 1.24660 D32 -2.98884 -0.00000 -0.00001 0.00000 -0.00000 -2.98884 D33 -2.99463 -0.00000 -0.00001 0.00000 -0.00000 -2.99463 D34 -0.82349 -0.00000 -0.00001 0.00000 -0.00000 -0.82350 D35 1.22425 -0.00000 -0.00001 0.00000 -0.00000 1.22424 D36 1.17168 -0.00000 -0.00001 0.00000 -0.00000 1.17167 D37 -2.94037 -0.00000 -0.00001 0.00000 -0.00000 -2.94038 D38 -0.89263 -0.00000 -0.00001 0.00000 -0.00000 -0.89264 D39 1.15748 -0.00000 0.00000 -0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 -0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 -0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 -0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09942 -0.00000 -0.00000 0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 0.00000 -0.00000 1.12354 D51 -2.01309 -0.00000 -0.00000 0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 -0.00000 0.00000 -0.00000 -0.98932 D53 2.15723 -0.00000 -0.00000 0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 0.00000 -0.00000 -3.06324 D57 -1.07252 -0.00000 -0.00000 0.00000 -0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 -0.00000 0.00000 -0.00000 -1.02573 D63 1.92721 -0.00000 -0.00002 0.00001 -0.00002 1.92719 D64 -1.24572 -0.00000 -0.00002 0.00001 -0.00002 -1.24574 D65 -2.17264 -0.00000 -0.00002 0.00001 -0.00002 -2.17266 D66 0.93762 -0.00000 -0.00002 0.00001 -0.00002 0.93760 D67 -0.11049 -0.00000 -0.00002 0.00001 -0.00002 -0.11051 D68 2.99976 -0.00000 -0.00002 0.00001 -0.00002 2.99975 D69 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00495 0.00000 0.00000 -0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 0.00000 0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 0.00000 0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00787 0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00001 -0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12049 -0.00000 -0.00003 -0.00001 -0.00004 -3.12053 D90 0.02142 -0.00000 -0.00003 -0.00001 -0.00004 0.02138 D91 0.01999 -0.00000 -0.00004 -0.00001 -0.00004 0.01995 D92 -3.12128 -0.00000 -0.00004 -0.00001 -0.00004 -3.12133 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D102 0.00200 -0.00000 -0.00001 -0.00000 -0.00001 0.00199 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 -0.00000 -0.00000 -0.00001 -3.13992 D105 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00063 0.00000 0.00000 -0.00000 0.00000 0.00064 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.256678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751641 -1.713812 2.562419 2 9 0 -3.569244 -1.143951 1.731356 3 9 0 -7.010181 -1.112377 -1.438979 4 8 0 -0.873668 0.291256 -1.258027 5 7 0 -2.131452 2.040653 0.731684 6 7 0 1.550468 -1.017452 0.229470 7 7 0 -1.824184 2.743497 -0.380976 8 7 0 -3.485712 3.761329 0.752638 9 7 0 8.661925 0.927588 -1.670993 10 6 0 -1.561455 -0.209446 -0.138607 11 6 0 -0.886589 -1.561881 0.255930 12 6 0 -1.438689 0.801546 1.026226 13 6 0 -3.038262 -0.457416 -0.476342 14 6 0 -0.805197 -2.513053 -0.941187 15 6 0 0.478580 -1.382909 0.865901 16 6 0 -3.968997 -0.908055 0.461436 17 6 0 -3.519371 -0.241672 -1.770110 18 6 0 2.652341 -0.968166 1.054877 19 6 0 -5.304114 -1.135596 0.170122 20 6 0 -4.850939 -0.455911 -2.113838 21 6 0 -3.122938 2.659236 1.391451 22 6 0 2.404347 -1.315435 2.360715 23 6 0 -5.722305 -0.899852 -1.131279 24 6 0 3.949160 -0.565487 0.491106 25 6 0 -2.666626 3.762961 -0.324951 26 6 0 5.113449 -0.519681 1.274031 27 6 0 4.034983 -0.215419 -0.865039 28 6 0 6.325583 -0.136965 0.724164 29 6 0 5.242166 0.168914 -1.426826 30 6 0 6.397466 0.210552 -0.633502 31 6 0 7.645509 0.605736 -1.205337 32 1 0 -1.526748 -2.011925 1.020652 33 1 0 -0.380783 1.026744 1.183403 34 1 0 -1.859949 0.400830 1.947999 35 1 0 -0.152252 -2.099674 -1.711251 36 1 0 -1.796764 -2.677399 -1.370577 37 1 0 -0.403627 -3.479067 -0.624244 38 1 0 -1.072802 1.246447 -1.314462 39 1 0 -2.815696 0.097128 -2.521987 40 1 0 -5.988984 -1.483997 0.933938 41 1 0 -5.210762 -0.284931 -3.122147 42 1 0 -3.536263 2.282164 2.316574 43 1 0 3.087455 -1.360547 3.196785 44 1 0 -2.681019 4.529531 -1.087704 45 1 0 5.079863 -0.785934 2.325181 46 1 0 3.137075 -0.249157 -1.471461 47 1 0 7.218660 -0.105724 1.339038 48 1 0 5.296495 0.437598 -2.476489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436829 0.000000 3 F 8.753216 4.678896 0.000000 4 O 4.610611 4.273448 6.297596 0.000000 5 N 5.075413 3.634322 6.201240 2.932807 0.000000 6 N 2.562361 5.336958 8.722238 3.130783 4.812563 7 N 5.930097 4.755990 6.548412 2.772397 1.351449 8 N 7.155951 5.002663 6.401412 4.786121 2.189792 9 N 9.352613 12.863466 15.806018 9.565720 11.113449 10 C 3.861227 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369706 2.392980 3.841130 12 C 3.672119 2.970089 6.386067 2.407791 1.449849 13 C 5.017566 2.372173 4.139056 2.420126 2.919243 14 C 3.916349 4.081284 6.380557 2.822981 5.029282 15 C 1.749924 4.146202 7.840102 3.023653 4.307094 16 C 5.229511 1.352089 3.591953 3.738444 3.484894 17 C 6.259356 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260722 9.980203 4.400956 5.660576 19 C 6.536787 2.333944 2.345295 4.868713 4.524344 20 C 7.405308 4.111162 2.355570 4.136345 4.661055 21 C 5.958781 3.844341 6.111224 4.205505 1.342007 22 C 1.711966 6.009100 10.154420 5.140246 5.872864 23 C 7.497860 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641940 11.141431 5.201264 6.619946 25 C 7.072234 5.396379 6.623930 4.017221 2.090271 26 C 4.702262 8.717111 12.437609 6.550917 7.703119 27 C 4.977247 8.088740 11.096378 4.950356 6.757537 28 C 6.077373 9.996803 13.545229 7.479417 8.732899 29 C 6.294724 9.451914 12.319166 6.119386 7.907769 30 C 6.767011 10.332596 13.496812 7.298352 8.829238 31 C 8.191564 11.724175 14.757905 8.525143 10.069757 32 H 2.767123 2.330294 6.076760 3.305078 4.107622 33 H 3.270277 3.895953 7.443228 2.597010 2.072897 34 H 3.416082 2.314082 6.347150 3.356093 2.059650 35 H 4.385222 4.943762 6.933980 2.538188 5.198795 36 H 4.784488 3.887819 5.443684 3.110898 5.176054 37 H 3.821726 4.585057 7.064812 3.852007 5.940642 38 H 5.207872 4.606868 6.389994 0.977358 2.436844 39 H 6.469666 4.494334 4.497723 2.325242 3.851214 40 H 6.938356 2.570340 2.609920 5.841463 5.229208 41 H 8.360995 5.195092 2.599159 4.755766 5.453669 42 H 5.866377 3.475893 6.139641 4.881690 2.131595 43 H 2.446067 6.819534 11.113692 6.185815 6.699394 44 H 8.005366 6.397221 7.120123 4.610694 3.131567 45 H 4.432917 8.676858 12.666674 7.031661 7.907711 46 H 4.909960 7.485547 10.183959 4.052612 6.152598 47 H 6.775319 10.844847 14.532400 8.508121 9.612513 48 H 7.118627 9.940251 12.447214 6.291024 8.248427 6 7 8 9 10 6 N 0.000000 7 N 5.089761 0.000000 8 N 6.962296 2.254271 0.000000 9 N 7.613657 10.720082 12.707052 0.000000 10 C 3.236112 2.974499 4.501571 10.399931 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588682 2.428992 3.609082 10.455300 1.547260 13 C 4.676351 3.424752 4.416833 11.842289 1.535094 14 C 3.025957 5.383632 7.030083 10.099358 2.553950 15 C 1.299056 4.887193 6.495508 8.873633 2.558866 16 C 5.525420 4.317837 4.703351 12.940519 2.577667 17 C 5.504854 3.703321 4.731745 12.237687 2.548779 18 C 1.377625 5.989774 7.754687 6.865811 4.444787 19 C 6.855857 5.240323 5.256023 14.237159 3.867889 20 C 6.839914 4.732892 5.278792 13.590720 3.844865 21 C 6.058792 2.198945 1.324498 12.298787 3.606750 22 C 2.315191 6.470879 7.940544 7.774517 4.816369 23 C 7.399912 5.388163 5.502554 14.509890 4.332982 24 C 2.454883 6.711290 8.606223 5.395748 5.557894 25 C 6.398720 1.323689 1.353553 11.755307 4.127487 26 C 3.746161 7.843350 9.620004 4.833161 6.829798 27 C 2.830905 6.581743 8.659807 4.833696 5.643391 28 C 4.880749 8.714190 10.557416 3.511203 7.934419 29 C 4.216564 7.593127 9.686659 3.511404 6.934834 30 C 5.074062 8.606690 10.592762 2.591969 7.985345 31 C 6.468612 9.742930 11.734374 1.163411 9.304334 32 H 3.329295 4.966596 6.102445 10.940510 2.143366 33 H 2.969589 2.734581 4.159820 9.483037 2.160987 34 H 4.073795 3.303558 3.919815 11.139318 2.194416 35 H 2.799439 5.293514 7.178723 9.319638 2.834082 36 H 4.064423 5.510552 6.986975 11.066633 2.768377 37 H 3.256818 6.387289 7.988641 10.134029 3.502403 38 H 3.793483 1.917584 4.052119 9.746472 1.934177 39 H 5.279791 3.545462 4.959684 11.539049 2.710647 40 H 7.586651 6.078344 5.814867 15.074832 4.730523 41 H 7.581830 5.306063 5.861909 14.000982 4.714302 42 H 6.412355 3.228129 2.153225 12.904703 4.016952 43 H 3.359316 7.332650 8.684124 7.746325 5.836287 44 H 7.099962 2.103223 2.150471 11.915394 4.961060 45 H 4.111233 8.212554 9.824438 5.633537 7.107018 46 H 2.449646 5.895696 8.055553 5.652301 4.884083 47 H 5.847289 9.635846 11.396559 3.494430 8.904190 48 H 4.844801 7.772542 9.929835 3.495001 7.274327 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906224 3.070554 0.000000 15 C 1.505916 2.910922 3.876381 2.488147 0.000000 16 C 3.157683 3.105508 1.395984 3.814839 4.491104 17 C 3.574819 3.638273 1.397084 3.634972 4.922863 18 C 3.676253 4.457491 5.915105 4.280831 2.221027 19 C 4.438875 4.407600 2.451923 4.834526 5.829650 20 C 4.749215 4.804648 2.442783 4.687746 6.175916 21 C 4.910040 2.533988 3.634466 6.129085 5.439308 22 C 3.914219 4.586000 6.197345 4.757943 2.438770 23 C 5.074129 5.089101 2.797995 5.178465 6.532461 24 C 4.942932 5.584269 7.054907 5.333704 3.585189 25 C 5.644458 3.479007 4.239413 6.575182 6.147392 26 C 6.174396 6.688615 8.337751 6.626545 4.732203 27 C 5.224118 5.879812 7.088050 5.358383 4.123977 28 C 7.366482 7.826620 9.445926 7.698521 5.979959 29 C 6.587029 7.145034 8.358301 6.633204 5.509673 30 C 7.549176 8.031768 9.460647 7.706559 6.310352 31 C 8.923596 9.356328 10.761259 9.011718 7.720726 32 H 1.094141 2.814854 2.634799 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150201 2.577933 34 H 2.768170 1.089816 2.828858 4.236816 3.133908 35 H 2.167550 4.191154 3.542748 1.090972 2.748348 36 H 2.172171 4.239804 2.696164 1.092973 3.443070 37 H 2.164153 4.703089 4.011677 1.093112 2.718952 38 H 3.222967 2.410525 2.732879 3.787451 3.751571 39 H 3.767040 3.870680 2.131130 3.654323 4.951823 40 H 5.147835 5.092878 3.427757 5.607735 6.468712 41 H 5.633869 5.711214 3.427796 5.397232 7.034109 42 H 5.103304 2.873507 3.943816 6.408262 5.626382 43 H 4.947948 5.465524 7.199439 5.796881 3.498536 44 H 6.490812 4.462058 5.036966 7.289592 6.982592 45 H 6.362582 6.833660 8.594209 6.948816 4.863917 46 H 4.571323 5.317898 6.258469 4.576891 3.717022 47 H 8.305936 8.710378 10.422271 8.681990 6.876317 48 H 7.049436 7.600275 8.617994 6.949399 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648150 6.826300 0.000000 19 C 1.385344 2.783685 8.007247 0.000000 20 C 2.759401 1.391805 8.161027 2.425656 0.000000 21 C 3.782368 4.309048 6.828263 4.544218 4.997717 22 C 6.662787 7.301172 1.373794 8.015698 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925620 7.810052 1.470282 9.276375 9.178207 25 C 4.912532 4.341975 7.251131 5.585454 5.076438 26 C 9.126991 9.158038 2.511219 10.493979 10.524768 27 C 8.142664 7.608424 2.482822 9.441240 8.976466 28 C 10.326761 10.156549 3.780605 11.685636 11.535624 29 C 9.464191 8.777867 3.762844 10.745976 10.135736 30 C 10.483975 9.991999 4.273870 11.806138 11.364954 31 C 11.830742 11.211227 5.702409 13.138374 12.574326 32 H 2.737852 3.859105 4.307596 3.969868 4.826640 33 H 4.140044 4.492533 3.632634 5.471895 5.749118 34 H 2.893291 4.121993 4.799227 4.169379 5.116497 35 H 4.550612 3.846183 4.098477 5.568724 4.994165 36 H 3.347454 3.009944 5.347788 4.129457 3.849082 37 H 4.527766 4.636981 4.296860 5.489776 5.580048 38 H 4.022889 2.899623 4.939126 5.077609 4.220348 39 H 3.352806 1.084095 6.620289 3.867723 2.148174 40 H 2.152978 3.867071 8.657552 1.083442 3.411898 41 H 3.843479 2.165798 8.929878 3.401673 1.084156 42 H 3.715681 4.803229 7.103193 4.406090 5.371589 43 H 7.581583 8.340988 2.220599 8.923549 9.593705 44 H 5.798798 4.892125 7.953619 6.368391 5.533184 45 H 9.239607 9.540150 2.745860 10.611010 10.882768 46 H 7.393680 6.663147 2.671016 8.644897 8.016468 47 H 11.250670 11.179919 4.655730 12.619305 12.558670 48 H 9.812825 8.870167 4.630147 11.038677 10.193149 21 22 23 24 25 21 C 0.000000 22 C 6.876653 0.000000 23 C 5.078187 8.854897 0.000000 24 C 7.824579 2.538564 9.812297 0.000000 25 C 2.091044 7.662745 5.632865 7.947958 0.000000 26 C 8.829347 3.025449 11.106017 1.403794 9.023710 27 C 8.036866 3.778161 9.784887 1.403225 7.812219 28 C 9.876161 4.409443 12.213774 2.425971 9.857479 29 C 9.171660 4.960038 11.020401 2.426864 8.756728 30 C 10.036661 5.219097 12.180708 2.803780 9.740255 31 C 11.265861 6.624003 13.452537 4.232337 10.820503 32 H 4.950259 4.211220 4.844607 5.688424 6.038152 33 H 3.198082 3.824763 6.131997 4.665071 3.871317 34 H 2.646750 4.615205 5.107986 6.066470 4.137748 35 H 6.410846 4.871564 5.727253 4.901601 6.527970 36 H 6.153634 5.781593 4.315879 6.398569 6.582419 37 H 7.009739 4.634221 5.932771 5.355345 7.593267 38 H 3.677090 5.671043 5.124259 5.635893 3.138829 39 H 4.687621 7.285942 3.372894 7.435124 4.276392 40 H 5.058648 8.515404 2.162745 9.990319 6.336674 41 H 5.779247 9.440000 2.145544 9.850811 5.539167 42 H 1.081145 6.945179 5.176069 8.214196 3.150664 43 H 7.614911 1.080595 9.826304 2.948789 8.471270 44 H 3.136799 8.480340 6.223304 8.509473 1.081494 45 H 8.945781 2.727640 11.342263 2.165853 9.366095 46 H 7.472803 4.044677 8.889756 2.147374 7.148044 47 H 10.704970 5.068021 13.198548 3.408812 10.744973 48 H 9.528036 5.902219 11.180891 3.410001 8.893731 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718333 2.452913 2.452740 1.428558 32 H 6.810522 6.141345 8.078520 7.520931 8.394569 33 H 5.708435 5.023751 6.822058 6.258332 7.064841 34 H 7.066106 6.560729 8.293970 7.866591 8.653626 35 H 6.255869 4.668986 7.193457 5.858936 7.028335 36 H 7.707188 6.350291 8.764376 7.592839 8.719458 37 H 6.542136 5.514585 7.633487 6.769556 7.737457 38 H 6.934639 5.331839 7.797816 6.407225 7.572430 39 H 8.812579 7.055138 9.703365 8.132261 9.405403 40 H 11.149421 10.262823 12.389797 11.595001 12.599703 41 H 11.223673 9.517519 12.161549 10.599235 11.882332 42 H 9.151762 8.583959 10.278325 9.774440 10.567568 43 H 2.916966 4.325222 4.253997 5.325393 5.300531 44 H 9.582593 8.226106 10.304268 9.050240 10.063736 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384790 3.251651 0.000000 34 H 10.016948 2.606220 1.778850 0.000000 35 H 8.269237 3.059450 4.266818 4.749617 0.000000 36 H 9.998141 2.496747 4.716831 4.526857 1.776020 37 H 9.044993 2.473780 4.854940 4.877592 1.774120 38 H 8.742504 4.034329 2.601248 3.460971 3.493047 39 H 10.555997 4.319697 4.530221 4.581098 3.546429 40 H 13.958614 4.494194 6.149632 4.650787 6.437665 41 H 13.028859 5.806656 6.602041 6.115930 5.556297 42 H 11.842563 4.914953 3.580113 2.546624 6.846561 43 H 6.634818 5.143026 4.667070 5.398029 5.927127 44 H 11.047497 6.969086 4.766397 5.189974 7.122487 45 H 4.580813 6.844864 5.865843 7.050650 6.737487 46 H 4.596482 5.573978 4.588198 6.089782 3.781744 47 H 2.676233 8.956401 7.684936 9.113098 8.222557 48 H 2.676185 8.049025 6.780368 8.413806 6.059058 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990469 4.822311 0.000000 39 H 3.172060 4.712608 2.411790 0.000000 40 H 4.930488 6.132247 6.056358 4.951074 0.000000 41 H 4.521867 6.288924 4.768181 2.498500 4.300606 42 H 6.420140 7.187043 4.508410 5.357730 4.702285 43 H 6.815460 5.592499 6.667497 8.347237 9.355077 44 H 7.266482 8.339002 3.662843 4.660633 7.154871 45 H 8.032700 6.783859 7.431882 9.306702 11.177756 46 H 5.499937 4.866895 4.470409 6.054668 9.518180 47 H 9.758760 8.563479 8.810095 10.753463 13.285541 48 H 7.825636 7.159781 6.524760 8.119460 11.945107 41 42 43 44 45 41 H 0.000000 42 H 6.242884 0.000000 43 H 10.485526 7.610372 0.000000 44 H 5.806685 4.167878 9.291134 0.000000 45 H 11.654242 9.146089 2.249348 10.006661 0.000000 46 H 8.509549 8.080238 4.798977 7.538790 4.298494 47 H 13.206998 11.060106 4.700283 11.197246 2.451451 48 H 10.551842 10.217313 6.348167 9.072672 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741425 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2525097517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3025 2457. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2913 1151. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000471 -0.000003141 -0.000002065 2 9 0.000000288 -0.000002304 -0.000000821 3 9 -0.000000190 0.000001427 -0.000000244 4 8 -0.000000219 0.000001555 0.000000643 5 7 0.000000131 -0.000000949 0.000002710 6 7 0.000000058 -0.000000237 -0.000001341 7 7 -0.000000321 0.000000302 0.000003989 8 7 -0.000000172 -0.000000891 0.000005175 9 7 -0.000000263 0.000002424 -0.000000012 10 6 -0.000000058 0.000000128 0.000000052 11 6 0.000000141 -0.000000411 -0.000001663 12 6 0.000000061 -0.000001245 0.000001317 13 6 -0.000000071 0.000000388 0.000000041 14 6 -0.000000045 0.000001094 -0.000002827 15 6 0.000000173 -0.000001055 -0.000001695 16 6 0.000000208 -0.000000754 -0.000000426 17 6 -0.000000244 0.000001996 0.000000351 18 6 0.000000237 -0.000001206 -0.000001431 19 6 0.000000059 -0.000000474 -0.000000502 20 6 -0.000000246 0.000002371 0.000000243 21 6 0.000000216 -0.000002070 0.000003852 22 6 0.000000383 -0.000002808 -0.000001878 23 6 -0.000000128 0.000001104 -0.000000153 24 6 0.000000065 -0.000000457 -0.000001159 25 6 -0.000000088 0.000000151 0.000005061 26 6 0.000000235 -0.000001365 -0.000001270 27 6 -0.000000112 0.000001218 -0.000000705 28 6 0.000000133 -0.000000629 -0.000001046 29 6 -0.000000169 0.000001984 -0.000000430 30 6 -0.000000083 0.000001028 -0.000000537 31 6 -0.000000291 0.000001766 -0.000000218 32 1 0.000000230 -0.000001340 -0.000002142 33 1 0.000000112 -0.000001516 0.000001430 34 1 0.000000269 -0.000002513 0.000000893 35 1 -0.000000148 0.000002075 -0.000002457 36 1 -0.000000087 0.000001576 -0.000002919 37 1 0.000000068 0.000000713 -0.000004104 38 1 -0.000000230 0.000001493 0.000001788 39 1 -0.000000392 0.000002947 0.000000649 40 1 0.000000194 -0.000001441 -0.000000829 41 1 -0.000000442 0.000003576 0.000000533 42 1 0.000000185 -0.000003050 0.000003512 43 1 0.000000512 -0.000003813 -0.000002021 44 1 -0.000000377 0.000001210 0.000006083 45 1 0.000000359 -0.000002671 -0.000001592 46 1 -0.000000214 0.000001925 -0.000000658 47 1 0.000000185 -0.000001360 -0.000001073 48 1 -0.000000383 0.000003250 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000032 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -3.64D-12 DEPred=-2.26D-11 R= 1.61D-01 Trust test= 1.61D-01 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.10289694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67565 0.32435 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 -0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 -0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 -0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 -0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 -0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85445 A18 1.92019 -0.00000 -0.00000 -0.00000 -0.00000 1.92019 A19 1.89867 0.00000 -0.00000 0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 -0.00000 1.89620 A25 1.94532 0.00000 -0.00000 0.00000 0.00000 1.94532 A26 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90527 A27 2.14809 -0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 -0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 -0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 -0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 0.00000 -0.00000 0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 -0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 -0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80482 -0.00000 -0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 -0.00000 0.00000 0.00000 -0.72556 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 0.00000 0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 -0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24660 D32 -2.98884 0.00000 0.00000 -0.00001 -0.00001 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00001 -0.00001 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82350 D35 1.22424 0.00000 0.00000 -0.00001 -0.00001 1.22423 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00001 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94038 D38 -0.89264 -0.00000 0.00000 -0.00001 -0.00001 -0.89265 D39 1.15748 -0.00000 -0.00000 0.00000 -0.00000 1.15748 D40 -0.92716 -0.00000 -0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 0.00000 -0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 0.00000 0.00001 -0.00001 -0.00001 1.92718 D64 -1.24574 -0.00000 0.00001 -0.00002 -0.00001 -1.24575 D65 -2.17266 0.00000 0.00001 -0.00001 -0.00001 -2.17266 D66 0.93760 -0.00000 0.00000 -0.00002 -0.00001 0.93759 D67 -0.11051 0.00000 0.00001 -0.00001 -0.00001 -0.11052 D68 2.99975 -0.00000 0.00000 -0.00002 -0.00001 2.99974 D69 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 0.00000 -0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12053 0.00000 0.00001 0.00001 0.00002 -3.12051 D90 0.02138 0.00000 0.00001 0.00001 0.00002 0.02140 D91 0.01995 0.00000 0.00001 0.00001 0.00002 0.01997 D92 -3.12133 0.00000 0.00001 0.00001 0.00002 -3.12131 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 0.00199 -0.00000 0.00000 -0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.669323D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713781 2.562430 2 9 0 -3.569249 -1.143959 1.731351 3 9 0 -7.010171 -1.112397 -1.439000 4 8 0 -0.873666 0.291270 -1.258016 5 7 0 -2.131468 2.040657 0.731691 6 7 0 1.550472 -1.017444 0.229474 7 7 0 -1.824197 2.743505 -0.380965 8 7 0 -3.485741 3.761324 0.752639 9 7 0 8.661936 0.927550 -1.671011 10 6 0 -1.561456 -0.209438 -0.138600 11 6 0 -0.886585 -1.561870 0.255938 12 6 0 -1.438701 0.801553 1.026235 13 6 0 -3.038260 -0.457415 -0.476343 14 6 0 -0.805191 -2.513043 -0.941178 15 6 0 0.478583 -1.382893 0.865908 16 6 0 -3.968997 -0.908062 0.461430 17 6 0 -3.519364 -0.241670 -1.770112 18 6 0 2.652345 -0.968155 1.054880 19 6 0 -5.304111 -1.135610 0.170109 20 6 0 -4.850929 -0.455916 -2.113846 21 6 0 -3.122964 2.659232 1.391452 22 6 0 2.404350 -1.315410 2.360721 23 6 0 -5.722298 -0.899865 -1.131293 24 6 0 3.949166 -0.565486 0.491105 25 6 0 -2.666646 3.762963 -0.324944 26 6 0 5.113460 -0.519702 1.274023 27 6 0 4.034985 -0.215407 -0.865037 28 6 0 6.325596 -0.136995 0.724151 29 6 0 5.242168 0.168916 -1.426829 30 6 0 6.397474 0.210533 -0.633512 31 6 0 7.645519 0.605707 -1.205351 32 1 0 -1.526743 -2.011916 1.020661 33 1 0 -0.380797 1.026756 1.183418 34 1 0 -1.859963 0.400833 1.948006 35 1 0 -0.152249 -2.099661 -1.711244 36 1 0 -1.796758 -2.677395 -1.370567 37 1 0 -0.403615 -3.479054 -0.624235 38 1 0 -1.072804 1.246460 -1.314450 39 1 0 -2.815688 0.097136 -2.521985 40 1 0 -5.988983 -1.484017 0.933921 41 1 0 -5.210749 -0.284935 -3.122157 42 1 0 -3.536293 2.282155 2.316571 43 1 0 3.087458 -1.360515 3.196792 44 1 0 -2.681039 4.529534 -1.087697 45 1 0 5.079878 -0.785966 2.325170 46 1 0 3.137073 -0.249130 -1.471455 47 1 0 7.218677 -0.105772 1.339020 48 1 0 5.296494 0.437609 -2.476490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610603 4.273448 6.297597 0.000000 5 N 5.075406 3.634324 6.201241 2.932806 0.000000 6 N 2.562361 5.336963 8.722237 3.130783 4.812576 7 N 5.930087 4.755992 6.548415 2.772397 1.351449 8 N 7.155944 5.002664 6.401409 4.786120 2.189792 9 N 9.352614 12.863479 15.806016 9.565726 11.113485 10 C 3.861223 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392980 3.841130 12 C 3.672112 2.970090 6.386068 2.407791 1.449849 13 C 5.017565 2.372172 4.139056 2.420126 2.919243 14 C 3.916353 4.081276 6.380549 2.822985 5.029283 15 C 1.749924 4.146206 7.840102 3.023649 4.307096 16 C 5.229515 1.352089 3.591953 3.738444 3.484895 17 C 6.259355 3.616193 3.612967 2.746996 3.659821 18 C 2.537978 6.260731 9.980203 4.400954 5.660589 19 C 6.536791 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958776 3.844341 6.111221 4.205504 1.342007 22 C 1.711966 6.009108 10.154423 5.140240 5.872867 23 C 7.497864 3.590255 1.341071 4.994406 5.001143 24 C 3.979086 7.641950 11.141431 5.201266 6.619968 25 C 7.072224 5.396381 6.623931 4.017219 2.090271 26 C 4.702262 8.717126 12.437613 6.550922 7.703152 27 C 4.977247 8.088746 11.096373 4.950354 6.757552 28 C 6.077374 9.996818 13.545232 7.479423 8.732936 29 C 6.294724 9.451921 12.319161 6.119387 7.907790 30 C 6.767011 10.332608 13.496811 7.298356 8.829269 31 C 8.191564 11.724187 14.757903 8.525148 10.069791 32 H 2.767124 2.330292 6.076763 3.305078 4.107620 33 H 3.270265 3.895954 7.443229 2.597010 2.072897 34 H 3.416079 2.314083 6.347150 3.356093 2.059650 35 H 4.385226 4.943755 6.933967 2.538190 5.198796 36 H 4.784491 3.887807 5.443673 3.110906 5.176054 37 H 3.821733 4.585051 7.064806 3.852009 5.940642 38 H 5.207862 4.606869 6.389995 0.977358 2.436844 39 H 6.469663 4.494334 4.497723 2.325243 3.851212 40 H 6.938362 2.570340 2.609920 5.841463 5.229210 41 H 8.360995 5.195092 2.599159 4.755767 5.453668 42 H 5.866375 3.475892 6.139635 4.881688 2.131596 43 H 2.446067 6.819542 11.113696 6.185807 6.699394 44 H 8.005356 6.397223 7.120125 4.610693 3.131567 45 H 4.432917 8.676876 12.666682 7.031668 7.907749 46 H 4.909959 7.485548 10.183950 4.052606 6.152601 47 H 6.775319 10.844865 14.532405 8.508129 9.612555 48 H 7.118627 9.940255 12.447205 6.291023 8.248443 6 7 8 9 10 6 N 0.000000 7 N 5.089771 0.000000 8 N 6.962310 2.254271 0.000000 9 N 7.613657 10.720116 12.707100 0.000000 10 C 3.236116 2.974499 4.501569 10.399941 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588696 2.428991 3.609082 10.455328 1.547260 13 C 4.676353 3.424753 4.416830 11.842295 1.535094 14 C 3.025952 5.383634 7.030081 10.099348 2.553951 15 C 1.299056 4.887193 6.495511 8.873633 2.558866 16 C 5.525423 4.317839 4.703350 12.940527 2.577666 17 C 5.504853 3.703322 4.731740 12.237686 2.548779 18 C 1.377625 5.989783 7.754703 6.865811 4.444791 19 C 6.855858 5.240326 5.256022 14.237163 3.867889 20 C 6.839912 4.732893 5.278787 13.590717 3.844864 21 C 6.058807 2.198944 1.324499 12.298831 3.606748 22 C 2.315191 6.470877 7.940549 7.774517 4.816368 23 C 7.399911 5.388165 5.502551 14.509890 4.332982 24 C 2.454883 6.711308 8.606249 5.395748 5.557900 25 C 6.398731 1.323689 1.353553 11.755349 4.127486 26 C 3.746161 7.843380 9.620046 4.833160 6.829808 27 C 2.830905 6.581755 8.659826 4.833696 5.643394 28 C 4.880749 8.714224 10.557463 3.511202 7.934430 29 C 4.216564 7.593146 9.686685 3.511404 6.934839 30 C 5.074062 8.606719 10.592802 2.591969 7.985354 31 C 6.468612 9.742962 11.734419 1.163411 9.304343 32 H 3.329294 4.966594 6.102442 10.940508 2.143366 33 H 2.969607 2.734580 4.159821 9.483070 2.160987 34 H 4.073810 3.303558 3.919815 11.139348 2.194416 35 H 2.799435 5.293516 7.178721 9.319629 2.834081 36 H 4.064420 5.510556 6.986971 11.066624 2.768379 37 H 3.256808 6.387291 7.988639 10.134008 3.502404 38 H 3.793487 1.917584 4.052118 9.746487 1.934177 39 H 5.279789 3.545460 4.959678 11.539047 2.710647 40 H 7.586653 6.078347 5.814868 15.074838 4.730523 41 H 7.581827 5.306064 5.861903 14.000976 4.714302 42 H 6.412372 3.228129 2.153226 12.904749 4.016949 43 H 3.359316 7.332645 8.684127 7.746325 5.836285 44 H 7.099972 2.103223 2.150471 11.915437 4.961059 45 H 4.111233 8.212588 9.824487 5.633536 7.107030 46 H 2.449646 5.895696 8.055557 5.652301 4.884081 47 H 5.847289 9.635886 11.396615 3.494429 8.904204 48 H 4.844801 7.772556 9.929854 3.495001 7.274330 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070550 0.000000 15 C 1.505915 2.910926 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814832 4.491106 17 C 3.574819 3.638273 1.397084 3.634969 4.922862 18 C 3.676253 4.457505 5.915107 4.280828 2.221027 19 C 4.438874 4.407601 2.451923 4.834518 5.829652 20 C 4.749214 4.804648 2.442783 4.687742 6.175915 21 C 4.910039 2.533988 3.634462 6.129083 5.439311 22 C 3.914219 4.586003 6.197346 4.757943 2.438770 23 C 5.074128 5.089101 2.797996 5.178458 6.532461 24 C 4.942932 5.584288 7.054910 5.333697 3.585189 25 C 5.644457 3.479006 4.239411 6.575181 6.147392 26 C 6.174396 6.688643 8.337758 6.626535 4.732203 27 C 5.224117 5.879826 7.088050 5.358379 4.123977 28 C 7.366482 7.826649 9.445934 7.698509 5.979960 29 C 6.587029 7.145052 8.358302 6.633198 5.509673 30 C 7.549176 8.031794 9.460652 7.706550 6.310352 31 C 8.923595 9.356355 10.761265 9.011708 7.720726 32 H 1.094141 2.814851 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577936 34 H 2.768170 1.089816 2.828858 4.236815 3.133914 35 H 2.167550 4.191157 3.542741 1.090972 2.748348 36 H 2.172171 4.239805 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787454 3.751568 39 H 3.767041 3.870680 2.131130 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607726 6.468714 41 H 5.633869 5.711213 3.427796 5.397228 7.034108 42 H 5.103302 2.873507 3.943811 6.408258 5.626387 43 H 4.947948 5.465526 7.199440 5.796882 3.498535 44 H 6.490811 4.462057 5.036965 7.289593 6.982591 45 H 6.362581 6.833691 8.594219 6.948803 4.863917 46 H 4.571323 5.317904 6.258464 4.576892 3.717022 47 H 8.305935 8.710411 10.422282 8.681976 6.876317 48 H 7.049436 7.600289 8.617992 6.949395 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648155 6.826299 0.000000 19 C 1.385344 2.783685 8.007251 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782366 4.309043 6.828280 4.544217 4.997712 22 C 6.662791 7.301170 1.373794 8.015703 8.567355 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925625 7.810051 1.470282 9.276380 9.178205 25 C 4.912533 4.341972 7.251142 5.585456 5.076436 26 C 9.127002 9.158041 2.511219 10.493987 10.524770 27 C 8.142666 7.608419 2.482822 9.441240 8.976460 28 C 10.326771 10.156552 3.780605 11.685644 11.535626 29 C 9.464194 8.777863 3.762843 10.745976 10.135730 30 C 10.483981 9.991998 4.273870 11.806143 11.364951 31 C 11.830749 11.211227 5.702409 13.138378 12.574324 32 H 2.737852 3.859109 4.307596 3.969869 4.826643 33 H 4.140044 4.492533 3.632649 5.471896 5.749118 34 H 2.893292 4.121992 4.799243 4.169380 5.116497 35 H 4.550603 3.846175 4.098475 5.568713 4.994155 36 H 3.347443 3.009945 5.347786 4.129444 3.849078 37 H 4.527761 4.636980 4.296852 5.489770 5.580046 38 H 4.022890 2.899623 4.939128 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867722 2.148173 40 H 2.152978 3.867071 8.657557 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401672 1.084156 42 H 3.715678 4.803223 7.103212 4.406086 5.371582 43 H 7.581588 8.340986 2.220599 8.923555 9.593705 44 H 5.798800 4.892123 7.953629 6.368393 5.533183 45 H 9.239620 9.540155 2.745860 10.611022 10.882773 46 H 7.393677 6.663138 2.671016 8.644892 8.016458 47 H 11.250683 11.179924 4.655730 12.619316 12.558673 48 H 9.812824 8.870161 4.630147 11.038674 10.193140 21 22 23 24 25 21 C 0.000000 22 C 6.876660 0.000000 23 C 5.078184 8.854900 0.000000 24 C 7.824605 2.538564 9.812298 0.000000 25 C 2.091044 7.662746 5.632865 7.947979 0.000000 26 C 8.829388 3.025449 11.106022 1.403795 9.023745 27 C 8.036885 3.778160 9.784883 1.403225 7.812233 28 C 9.876206 4.409444 12.213779 2.425971 9.857520 29 C 9.171685 4.960037 11.020397 2.426864 8.756750 30 C 10.036699 5.219097 12.180708 2.803780 9.740290 31 C 11.265902 6.624003 13.452537 4.232337 10.820542 32 H 4.950255 4.211220 4.844610 5.688424 6.038150 33 H 3.198083 3.824765 6.131997 4.665095 3.871317 34 H 2.646750 4.615213 5.107987 6.066491 4.137748 35 H 6.410845 4.871566 5.727242 4.901596 6.527969 36 H 6.153629 5.781593 4.315870 6.398564 6.582420 37 H 7.009736 4.634220 5.932766 5.355331 7.593267 38 H 3.677088 5.671037 5.124261 5.635899 3.138828 39 H 4.687615 7.285939 3.372894 7.435122 4.276387 40 H 5.058647 8.515411 2.162745 9.990325 6.336676 41 H 5.779241 9.439998 2.145544 9.850807 5.539164 42 H 1.081145 6.945190 5.176064 8.214225 3.150664 43 H 7.614916 1.080595 9.826307 2.948789 8.471267 44 H 3.136799 8.480339 6.223305 8.509493 1.081494 45 H 8.945828 2.727641 11.342272 2.165852 9.366136 46 H 7.472808 4.044677 8.889748 2.147374 7.148044 47 H 10.705023 5.068021 13.198555 3.408812 10.745022 48 H 9.528056 5.902218 11.180884 3.410001 8.893747 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718333 2.452913 2.452740 1.428558 32 H 6.810521 6.141345 8.078519 7.520930 8.394568 33 H 5.708468 5.023770 6.822093 6.258356 7.064872 34 H 7.066136 6.560745 8.294001 7.866611 8.653653 35 H 6.255860 4.668983 7.193447 5.858931 7.028327 36 H 7.707179 6.350289 8.764365 7.592834 8.719450 37 H 6.542116 5.514576 7.633465 6.769544 7.737439 38 H 6.934652 5.331842 7.797831 6.407231 7.572442 39 H 8.812580 7.055132 9.703365 8.132255 9.405400 40 H 11.149431 10.262824 12.389807 11.595003 12.599709 41 H 11.223672 9.517511 12.161547 10.599226 11.882326 42 H 9.151806 8.583979 10.278373 9.774467 10.567608 43 H 2.916967 4.325221 4.253997 5.325393 5.300531 44 H 9.582627 8.226119 10.304308 9.050261 10.063770 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384822 3.251647 0.000000 34 H 10.016977 2.606216 1.778850 0.000000 35 H 8.269228 3.059450 4.266824 4.749618 0.000000 36 H 9.998132 2.496746 4.716834 4.526854 1.776020 37 H 9.044973 2.473781 4.854942 4.877592 1.774120 38 H 8.742518 4.034329 2.601248 3.460971 3.493050 39 H 10.555995 4.319701 4.530221 4.581098 3.546425 40 H 13.958620 4.494195 6.149632 4.650788 6.437653 41 H 13.028852 5.806660 6.602041 6.115929 5.556287 42 H 11.842607 4.914948 3.580115 2.546624 6.846559 43 H 6.634819 5.143026 4.667068 5.398036 5.927129 44 H 11.047536 6.969084 4.766396 5.189974 7.122487 45 H 4.580813 6.844862 5.865879 7.050684 6.737476 46 H 4.596482 5.573978 4.588207 6.089789 3.781746 47 H 2.676233 8.956400 7.684974 9.113134 8.222545 48 H 2.676185 8.049024 6.780388 8.413822 6.059055 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990476 4.822313 0.000000 39 H 3.172067 4.712610 2.411790 0.000000 40 H 4.930473 6.132239 6.056359 4.951074 0.000000 41 H 4.521865 6.288922 4.768182 2.498499 4.300607 42 H 6.420133 7.187040 4.508409 5.357723 4.702282 43 H 6.815461 5.592499 6.667489 8.347233 9.355085 44 H 7.266485 8.339002 3.662842 4.660629 7.154874 45 H 8.032689 6.783835 7.431897 9.306705 11.177770 46 H 5.499939 4.866895 4.470403 6.054658 9.518176 47 H 9.758748 8.563454 8.810113 10.753465 13.285554 48 H 7.825633 7.159773 6.524764 8.119452 11.945105 41 42 43 44 45 41 H 0.000000 42 H 6.242877 0.000000 43 H 10.485524 7.610382 0.000000 44 H 5.806684 4.167879 9.291129 0.000000 45 H 11.654244 9.146139 2.249349 10.006700 0.000000 46 H 8.509537 8.080245 4.798976 7.538789 4.298493 47 H 13.206999 11.060162 4.700284 11.197294 2.451451 48 H 10.551830 10.217334 6.348166 9.072687 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741426 0.0622863 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2520494242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2847 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2916 1152. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000469 -0.000003125 -0.000002139 2 9 0.000000303 -0.000002318 -0.000000763 3 9 -0.000000142 0.000001427 -0.000000220 4 8 -0.000000189 0.000001410 0.000000555 5 7 0.000000096 -0.000001064 0.000002841 6 7 0.000000170 -0.000000256 -0.000001439 7 7 -0.000000221 0.000000359 0.000003768 8 7 -0.000000084 -0.000001039 0.000005173 9 7 -0.000000227 0.000002440 -0.000000036 10 6 0.000000029 0.000000083 0.000000115 11 6 0.000000019 -0.000000336 -0.000001677 12 6 0.000000079 -0.000001309 0.000001310 13 6 -0.000000033 0.000000457 -0.000000078 14 6 -0.000000013 0.000001067 -0.000002896 15 6 0.000000215 -0.000001102 -0.000001578 16 6 -0.000000026 -0.000000792 -0.000000338 17 6 -0.000000260 0.000001983 0.000000299 18 6 0.000000061 -0.000001201 -0.000001388 19 6 0.000000132 -0.000000463 -0.000000499 20 6 -0.000000368 0.000002334 0.000000300 21 6 0.000000078 -0.000001909 0.000003931 22 6 0.000000438 -0.000002845 -0.000001876 23 6 -0.000000072 0.000001153 -0.000000207 24 6 0.000000132 -0.000000469 -0.000001070 25 6 -0.000000195 0.000000242 0.000005178 26 6 0.000000230 -0.000001356 -0.000001258 27 6 -0.000000123 0.000001247 -0.000000850 28 6 0.000000071 -0.000000614 -0.000000995 29 6 -0.000000105 0.000001956 -0.000000408 30 6 0.000000023 0.000001086 -0.000000655 31 6 -0.000000466 0.000001702 -0.000000129 32 1 0.000000249 -0.000001363 -0.000002126 33 1 0.000000134 -0.000001495 0.000001445 34 1 0.000000266 -0.000002513 0.000000879 35 1 -0.000000151 0.000002082 -0.000002442 36 1 -0.000000075 0.000001591 -0.000002899 37 1 0.000000055 0.000000745 -0.000004090 38 1 -0.000000263 0.000001568 0.000001828 39 1 -0.000000345 0.000002950 0.000000645 40 1 0.000000202 -0.000001436 -0.000000841 41 1 -0.000000440 0.000003586 0.000000519 42 1 0.000000233 -0.000003012 0.000003433 43 1 0.000000540 -0.000003819 -0.000001986 44 1 -0.000000362 0.000001192 0.000006069 45 1 0.000000375 -0.000002637 -0.000001586 46 1 -0.000000206 0.000001920 -0.000000640 47 1 0.000000176 -0.000001348 -0.000001051 48 1 -0.000000409 0.000003243 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006069 RMS 0.000001643 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 0.000000030 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= -2.41D-11 DEPred=-3.67D-12 R= 6.57D+00 Trust test= 6.57D+00 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.44814252D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47336 0.52664 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55508 0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 -0.00000 0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 -0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 0.00000 2.50141 R13 2.50294 0.00000 -0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05945 0.00000 -0.00000 0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 -0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 -0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 -0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85445 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92019 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 0.00000 -0.00000 0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 -0.00000 0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 0.00000 1.98167 A37 2.10793 0.00000 -0.00000 0.00000 -0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 -0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 0.00000 1.92707 A55 2.14405 0.00000 -0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 0.00000 -0.00000 0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 0.00000 -0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 -0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00000 0.00000 3.14047 D5 -2.80481 0.00000 -0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 -0.00000 0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 -0.00000 0.00000 0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 -0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 -0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00000 0.00000 -0.92453 D31 1.24660 0.00000 0.00000 -0.00000 0.00000 1.24660 D32 -2.98885 0.00000 0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 0.00000 0.00000 -2.99463 D34 -0.82350 0.00000 0.00000 -0.00000 0.00000 -0.82350 D35 1.22423 0.00000 0.00000 0.00000 0.00000 1.22424 D36 1.17167 0.00000 0.00000 0.00000 0.00000 1.17167 D37 -2.94038 0.00000 0.00000 -0.00000 0.00000 -2.94038 D38 -0.89265 -0.00000 0.00000 0.00000 0.00000 -0.89264 D39 1.15748 -0.00000 0.00000 -0.00000 -0.00000 1.15748 D40 -0.92715 -0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 -0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 -0.00000 0.00000 1.12354 D51 -2.01309 -0.00000 0.00000 -0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 -0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 -0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92718 -0.00000 0.00000 0.00000 0.00001 1.92719 D64 -1.24575 0.00000 0.00001 0.00000 0.00001 -1.24574 D65 -2.17266 -0.00000 0.00000 0.00000 0.00001 -2.17266 D66 0.93759 0.00000 0.00001 0.00000 0.00001 0.93760 D67 -0.11052 -0.00000 0.00000 0.00000 0.00000 -0.11051 D68 2.99974 0.00000 0.00001 0.00000 0.00001 2.99974 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12051 -0.00000 -0.00001 -0.00000 -0.00001 -3.12052 D90 0.02140 -0.00000 -0.00001 0.00000 -0.00001 0.02139 D91 0.01997 -0.00000 -0.00001 -0.00000 -0.00001 0.01996 D92 -3.12131 -0.00000 -0.00001 0.00000 -0.00001 -3.12132 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 0.00199 -0.00000 -0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 -0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.484415D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713800 2.562424 2 9 0 -3.569247 -1.143955 1.731354 3 9 0 -7.010177 -1.112385 -1.438989 4 8 0 -0.873667 0.291261 -1.258022 5 7 0 -2.131458 2.040655 0.731686 6 7 0 1.550469 -1.017450 0.229472 7 7 0 -1.824188 2.743500 -0.380972 8 7 0 -3.485722 3.761328 0.752637 9 7 0 8.661928 0.927575 -1.671001 10 6 0 -1.561455 -0.209443 -0.138604 11 6 0 -0.886588 -1.561877 0.255934 12 6 0 -1.438695 0.801548 1.026230 13 6 0 -3.038262 -0.457416 -0.476342 14 6 0 -0.805195 -2.513049 -0.941182 15 6 0 0.478581 -1.382903 0.865904 16 6 0 -3.968997 -0.908058 0.461434 17 6 0 -3.519368 -0.241672 -1.770110 18 6 0 2.652343 -0.968162 1.054878 19 6 0 -5.304113 -1.135602 0.170116 20 6 0 -4.850934 -0.455913 -2.113842 21 6 0 -3.122947 2.659235 1.391450 22 6 0 2.404348 -1.315425 2.360718 23 6 0 -5.722302 -0.899857 -1.131286 24 6 0 3.949162 -0.565487 0.491105 25 6 0 -2.666632 3.762962 -0.324949 26 6 0 5.113454 -0.519691 1.274027 27 6 0 4.034983 -0.215412 -0.865038 28 6 0 6.325588 -0.136978 0.724158 29 6 0 5.242166 0.168917 -1.426827 30 6 0 6.397468 0.210545 -0.633506 31 6 0 7.645512 0.605726 -1.205343 32 1 0 -1.526746 -2.011922 1.020657 33 1 0 -0.380789 1.026748 1.183411 34 1 0 -1.859956 0.400831 1.948002 35 1 0 -0.152251 -2.099669 -1.711248 36 1 0 -1.796762 -2.677398 -1.370572 37 1 0 -0.403623 -3.479062 -0.624239 38 1 0 -1.072802 1.246452 -1.314456 39 1 0 -2.815692 0.097131 -2.521986 40 1 0 -5.988984 -1.484005 0.933930 41 1 0 -5.210756 -0.284933 -3.122152 42 1 0 -3.536275 2.282162 2.316572 43 1 0 3.087457 -1.360534 3.196788 44 1 0 -2.681024 4.529532 -1.087702 45 1 0 5.079870 -0.785950 2.325175 46 1 0 3.137073 -0.249144 -1.471458 47 1 0 7.218667 -0.105745 1.339029 48 1 0 5.296493 0.437606 -2.476489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753218 4.678896 0.000000 4 O 4.610608 4.273448 6.297596 0.000000 5 N 5.075411 3.634324 6.201241 2.932807 0.000000 6 N 2.562361 5.336960 8.722238 3.130782 4.812568 7 N 5.930093 4.755991 6.548414 2.772397 1.351449 8 N 7.155949 5.002666 6.401413 4.786120 2.189792 9 N 9.352613 12.863471 15.806015 9.565721 11.113462 10 C 3.861225 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672117 2.970090 6.386068 2.407791 1.449849 13 C 5.017566 2.372172 4.139056 2.420126 2.919243 14 C 3.916350 4.081280 6.380554 2.822983 5.029282 15 C 1.749924 4.146204 7.840102 3.023651 4.307095 16 C 5.229514 1.352089 3.591953 3.738444 3.484895 17 C 6.259356 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260726 9.980203 4.400954 5.660581 19 C 6.536790 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661055 21 C 5.958780 3.844343 6.111224 4.205504 1.342007 22 C 1.711966 6.009105 10.154421 5.140243 5.872866 23 C 7.497862 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641944 11.141430 5.201264 6.619954 25 C 7.072230 5.396381 6.623932 4.017220 2.090271 26 C 4.702262 8.717118 12.437611 6.550919 7.703133 27 C 4.977247 8.088742 11.096375 4.950354 6.757541 28 C 6.077373 9.996810 13.545230 7.479419 8.732913 29 C 6.294724 9.451916 12.319163 6.119385 7.907775 30 C 6.767010 10.332601 13.496810 7.298352 8.829249 31 C 8.191564 11.724179 14.757903 8.525144 10.069769 32 H 2.767124 2.330293 6.076762 3.305078 4.107621 33 H 3.270272 3.895954 7.443228 2.597010 2.072897 34 H 3.416083 2.314082 6.347149 3.356093 2.059650 35 H 4.385224 4.943759 6.933974 2.538189 5.198795 36 H 4.784490 3.887813 5.443679 3.110902 5.176054 37 H 3.821729 4.585054 7.064809 3.852007 5.940642 38 H 5.207868 4.606868 6.389995 0.977358 2.436844 39 H 6.469665 4.494334 4.497723 2.325242 3.851213 40 H 6.938360 2.570340 2.609920 5.841463 5.229210 41 H 8.360995 5.195092 2.599159 4.755766 5.453668 42 H 5.866378 3.475895 6.139640 4.881689 2.131596 43 H 2.446067 6.819538 11.113694 6.185811 6.699394 44 H 8.005362 6.397224 7.120126 4.610693 3.131567 45 H 4.432917 8.676867 12.666678 7.031664 7.907728 46 H 4.909959 7.485547 10.183954 4.052608 6.152596 47 H 6.775319 10.844855 14.532401 8.508123 9.612530 48 H 7.118627 9.940252 12.447208 6.291022 8.248431 6 7 8 9 10 6 N 0.000000 7 N 5.089764 0.000000 8 N 6.962302 2.254271 0.000000 9 N 7.613656 10.720093 12.707068 0.000000 10 C 3.236113 2.974499 4.501571 10.399934 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588688 2.428991 3.609082 10.455310 1.547260 13 C 4.676351 3.424753 4.416833 11.842290 1.535094 14 C 3.025955 5.383632 7.030083 10.099354 2.553951 15 C 1.299056 4.887192 6.495510 8.873633 2.558866 16 C 5.525421 4.317839 4.703352 12.940521 2.577666 17 C 5.504853 3.703322 4.731743 12.237685 2.548779 18 C 1.377625 5.989777 7.754693 6.865810 4.444789 19 C 6.855857 5.240325 5.256025 14.237159 3.867889 20 C 6.839913 4.732893 5.278790 13.590717 3.844864 21 C 6.058798 2.198944 1.324499 12.298803 3.606749 22 C 2.315191 6.470877 7.940546 7.774517 4.816369 23 C 7.399911 5.388165 5.502555 14.509889 4.332982 24 C 2.454883 6.711295 8.606232 5.395748 5.557896 25 C 6.398723 1.323689 1.353553 11.755320 4.127486 26 C 3.746161 7.843361 9.620021 4.833160 6.829802 27 C 2.830905 6.581745 8.659812 4.833696 5.643391 28 C 4.880749 8.714202 10.557434 3.511202 7.934423 29 C 4.216564 7.593131 9.686666 3.511404 6.934835 30 C 5.074062 8.606699 10.592776 2.591969 7.985348 31 C 6.468612 9.742940 11.734389 1.163411 9.304337 32 H 3.329294 4.966595 6.102445 10.940509 2.143366 33 H 2.969596 2.734581 4.159820 9.483050 2.160987 34 H 4.073803 3.303558 3.919815 11.139330 2.194416 35 H 2.799437 5.293515 7.178722 9.319634 2.834082 36 H 4.064422 5.510553 6.986974 11.066629 2.768378 37 H 3.256814 6.387290 7.988641 10.134021 3.502403 38 H 3.793484 1.917584 4.052118 9.746475 1.934177 39 H 5.279789 3.545461 4.959681 11.539046 2.710647 40 H 7.586652 6.078347 5.814870 15.074834 4.730523 41 H 7.581828 5.306064 5.861907 14.000977 4.714302 42 H 6.412363 3.228129 2.153226 12.904720 4.016951 43 H 3.359316 7.332647 8.684125 7.746325 5.836286 44 H 7.099964 2.103223 2.150471 11.915406 4.961059 45 H 4.111233 8.212568 9.824459 5.633536 7.107023 46 H 2.449646 5.895692 8.055551 5.652301 4.884081 47 H 5.847289 9.635861 11.396581 3.494429 8.904196 48 H 4.844801 7.772544 9.929838 3.495001 7.274327 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814836 4.491105 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457497 5.915105 4.280830 2.221027 19 C 4.438874 4.407601 2.451923 4.834522 5.829651 20 C 4.749215 4.804648 2.442783 4.687744 6.175916 21 C 4.910040 2.533988 3.634465 6.129085 5.439309 22 C 3.914219 4.586002 6.197345 4.757943 2.438770 23 C 5.074129 5.089101 2.797995 5.178462 6.532461 24 C 4.942932 5.584277 7.054908 5.333701 3.585189 25 C 5.644457 3.479007 4.239413 6.575181 6.147392 26 C 6.174396 6.688627 8.337754 6.626541 4.732203 27 C 5.224117 5.879817 7.088049 5.358382 4.123977 28 C 7.366482 7.826632 9.445928 7.698516 5.979959 29 C 6.587029 7.145041 8.358300 6.633202 5.509673 30 C 7.549176 8.031778 9.460649 7.706555 6.310351 31 C 8.923596 9.356339 10.761260 9.011714 7.720726 32 H 1.094141 2.814853 2.634800 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150203 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133911 35 H 2.167550 4.191156 3.542745 1.090972 2.748348 36 H 2.172171 4.239804 2.696162 1.092973 3.443070 37 H 2.164153 4.703090 4.011676 1.093112 2.718951 38 H 3.222967 2.410525 2.732879 3.787452 3.751569 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147834 5.092878 3.427757 5.607731 6.468713 41 H 5.633869 5.711213 3.427796 5.397230 7.034108 42 H 5.103304 2.873507 3.943814 6.408261 5.626385 43 H 4.947948 5.465525 7.199440 5.796881 3.498536 44 H 6.490811 4.462057 5.036966 7.289592 6.982591 45 H 6.362581 6.833674 8.594213 6.948810 4.863917 46 H 4.571323 5.317899 6.258465 4.576892 3.717022 47 H 8.305935 8.710392 10.422275 8.681984 6.876317 48 H 7.049436 7.600279 8.617992 6.949398 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648152 6.826299 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782369 4.309046 6.828270 4.544219 4.997715 22 C 6.662789 7.301171 1.373794 8.015700 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925622 7.810051 1.470282 9.276377 9.178206 25 C 4.912534 4.341974 7.251134 5.585457 5.076438 26 C 9.126996 9.158039 2.511219 10.493982 10.524769 27 C 8.142664 7.608420 2.482822 9.441239 8.976462 28 C 10.326765 10.156549 3.780605 11.685639 11.535624 29 C 9.464191 8.777864 3.762844 10.745975 10.135732 30 C 10.483977 9.991997 4.273869 11.806139 11.364952 31 C 11.830744 11.211226 5.702409 13.138375 12.574324 32 H 2.737852 3.859107 4.307596 3.969869 4.826642 33 H 4.140044 4.492533 3.632640 5.471896 5.749118 34 H 2.893291 4.121992 4.799234 4.169379 5.116497 35 H 4.550608 3.846179 4.098476 5.568719 4.994161 36 H 3.347449 3.009945 5.347787 4.129451 3.849080 37 H 4.527763 4.636980 4.296857 5.489773 5.580047 38 H 4.022890 2.899623 4.939126 5.077610 4.220349 39 H 3.352806 1.084095 6.620288 3.867722 2.148173 40 H 2.152978 3.867071 8.657554 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715681 4.803227 7.103201 4.406090 5.371587 43 H 7.581585 8.340987 2.220599 8.923552 9.593705 44 H 5.798800 4.892125 7.953621 6.368394 5.533185 45 H 9.239613 9.540152 2.745860 10.611015 10.882770 46 H 7.393678 6.663141 2.671016 8.644894 8.016462 47 H 11.250676 11.179920 4.655730 12.619310 12.558671 48 H 9.812823 8.870163 4.630147 11.038675 10.193143 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078187 8.854899 0.000000 24 C 7.824589 2.538564 9.812297 0.000000 25 C 2.091044 7.662745 5.632867 7.947965 0.000000 26 C 8.829364 3.025449 11.106019 1.403794 9.023723 27 C 8.036872 3.778160 9.784884 1.403225 7.812221 28 C 9.876179 4.409443 12.213776 2.425971 9.857494 29 C 9.171668 4.960038 11.020398 2.426864 8.756733 30 C 10.036675 5.219097 12.180707 2.803779 9.740266 31 C 11.265876 6.624002 13.452535 4.232337 10.820515 32 H 4.950258 4.211220 4.844609 5.688424 6.038152 33 H 3.198082 3.824764 6.131997 4.665081 3.871317 34 H 2.646750 4.615210 5.107986 6.066479 4.137748 35 H 6.410846 4.871565 5.727248 4.901599 6.527969 36 H 6.153632 5.781593 4.315875 6.398567 6.582419 37 H 7.009738 4.634220 5.932768 5.355339 7.593267 38 H 3.677089 5.671040 5.124260 5.635894 3.138828 39 H 4.687618 7.285941 3.372894 7.435122 4.276390 40 H 5.058649 8.515408 2.162745 9.990322 6.336677 41 H 5.779245 9.439999 2.145544 9.850809 5.539166 42 H 1.081145 6.945185 5.176068 8.214208 3.150664 43 H 7.614914 1.080595 9.826306 2.948789 8.471268 44 H 3.136799 8.480339 6.223306 8.509478 1.081494 45 H 8.945801 2.727641 11.342267 2.165853 9.366112 46 H 7.472802 4.044677 8.889751 2.147374 7.148039 47 H 10.704992 5.068021 13.198551 3.408812 10.744992 48 H 9.528041 5.902218 11.180886 3.410001 8.893732 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520931 8.394569 33 H 5.708449 5.023758 6.822072 6.258341 7.064853 34 H 7.066120 6.560736 8.293984 7.866599 8.653638 35 H 6.255865 4.668985 7.193453 5.858934 7.028332 36 H 7.707184 6.350290 8.764371 7.592837 8.719455 37 H 6.542127 5.514582 7.633478 6.769552 7.737450 38 H 6.934643 5.331838 7.797821 6.407225 7.572433 39 H 8.812579 7.055134 9.703364 8.132257 9.405400 40 H 11.149426 10.262823 12.389801 11.595001 12.599705 41 H 11.223672 9.517514 12.161547 10.599230 11.882328 42 H 9.151781 8.583966 10.278345 9.774450 10.567583 43 H 2.916966 4.325222 4.253997 5.325393 5.300531 44 H 9.582605 8.226107 10.304282 9.050244 10.063745 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384802 3.251649 0.000000 34 H 10.016960 2.606218 1.778850 0.000000 35 H 8.269233 3.059450 4.266821 4.749617 0.000000 36 H 9.998137 2.496746 4.716832 4.526856 1.776020 37 H 9.044985 2.473780 4.854940 4.877592 1.774120 38 H 8.742508 4.034329 2.601248 3.460971 3.493048 39 H 10.555994 4.319699 4.530221 4.581098 3.546427 40 H 13.958616 4.494195 6.149632 4.650788 6.437659 41 H 13.028854 5.806658 6.602041 6.115929 5.556292 42 H 11.842580 4.914952 3.580113 2.546624 6.846560 43 H 6.634818 5.143026 4.667069 5.398033 5.927128 44 H 11.047508 6.969086 4.766396 5.189974 7.122486 45 H 4.580812 6.844863 5.865859 7.050666 6.737482 46 H 4.596481 5.573978 4.588200 6.089784 3.781745 47 H 2.676233 8.956401 7.684952 9.113114 8.222551 48 H 2.676185 8.049025 6.780375 8.413812 6.059057 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990472 4.822311 0.000000 39 H 3.172063 4.712609 2.411790 0.000000 40 H 4.930481 6.132243 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300606 42 H 6.420138 7.187043 4.508410 5.357727 4.702286 43 H 6.815460 5.592499 6.667493 8.347235 9.355081 44 H 7.266483 8.339001 3.662842 4.660631 7.154875 45 H 8.032695 6.783848 7.431888 9.306702 11.177763 46 H 5.499939 4.866896 4.470403 6.054662 9.518177 47 H 9.758755 8.563468 8.810101 10.753463 13.285546 48 H 7.825635 7.159779 6.524759 8.119454 11.945105 41 42 43 44 45 41 H 0.000000 42 H 6.242882 0.000000 43 H 10.485525 7.610377 0.000000 44 H 5.806686 4.167878 9.291131 0.000000 45 H 11.654243 9.146111 2.249348 10.006676 0.000000 46 H 8.509542 8.080238 4.798976 7.538784 4.298494 47 H 13.206997 11.060130 4.700283 11.197263 2.451451 48 H 10.551835 10.217319 6.348167 9.072672 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741425 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2523391759 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 119. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3440 3145. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 119. Iteration 1 A^-1*A deviation from orthogonality is 4.89D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000426 -0.000003138 -0.000002114 2 9 0.000000297 -0.000002308 -0.000000776 3 9 -0.000000186 0.000001427 -0.000000238 4 8 -0.000000207 0.000001501 0.000000611 5 7 -0.000000023 -0.000000961 0.000002941 6 7 0.000000039 -0.000000243 -0.000001349 7 7 -0.000000165 0.000000334 0.000003806 8 7 -0.000000072 -0.000001115 0.000005266 9 7 -0.000000299 0.000002396 0.000000000 10 6 -0.000000032 0.000000061 0.000000090 11 6 0.000000120 -0.000000375 -0.000001661 12 6 0.000000110 -0.000001340 0.000001314 13 6 -0.000000085 0.000000420 -0.000000026 14 6 -0.000000026 0.000001099 -0.000002853 15 6 0.000000169 -0.000001071 -0.000001656 16 6 0.000000166 -0.000000750 -0.000000459 17 6 -0.000000205 0.000001995 0.000000393 18 6 0.000000234 -0.000001206 -0.000001485 19 6 0.000000072 -0.000000479 -0.000000486 20 6 -0.000000266 0.000002367 0.000000238 21 6 0.000000124 -0.000001954 0.000003843 22 6 0.000000388 -0.000002813 -0.000001819 23 6 -0.000000143 0.000001101 -0.000000148 24 6 0.000000083 -0.000000443 -0.000001191 25 6 -0.000000210 0.000000283 0.000005074 26 6 0.000000224 -0.000001358 -0.000001256 27 6 -0.000000116 0.000001212 -0.000000737 28 6 0.000000120 -0.000000634 -0.000000981 29 6 -0.000000243 0.000001952 -0.000000426 30 6 -0.000000109 0.000001030 -0.000000541 31 6 -0.000000156 0.000001819 -0.000000273 32 1 0.000000244 -0.000001343 -0.000002139 33 1 0.000000118 -0.000001497 0.000001433 34 1 0.000000272 -0.000002494 0.000000864 35 1 -0.000000163 0.000002067 -0.000002437 36 1 -0.000000078 0.000001577 -0.000002913 37 1 0.000000063 0.000000721 -0.000004103 38 1 -0.000000240 0.000001533 0.000001795 39 1 -0.000000384 0.000002951 0.000000647 40 1 0.000000196 -0.000001443 -0.000000836 41 1 -0.000000451 0.000003581 0.000000518 42 1 0.000000236 -0.000003011 0.000003408 43 1 0.000000531 -0.000003813 -0.000002002 44 1 -0.000000364 0.000001199 0.000006071 45 1 0.000000368 -0.000002663 -0.000001583 46 1 -0.000000204 0.000001924 -0.000000642 47 1 0.000000202 -0.000001355 -0.000001064 48 1 -0.000000381 0.000003253 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000015 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -9.09D-12 DEPred=-3.48D-12 R= 2.61D+00 Trust test= 2.61D+00 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-3.87651568D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621606D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 0.00000 0.00000 1.90526 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 -0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 -0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 0.00000 0.00000 -0.72556 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00000 -0.00000 1.24659 D32 -2.98885 -0.00000 0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00000 -0.00000 -0.82351 D35 1.22424 -0.00000 0.00000 -0.00000 -0.00000 1.22423 D36 1.17167 -0.00000 0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00000 -0.00000 -2.94039 D38 -0.89264 -0.00000 0.00000 -0.00000 -0.00000 -0.89265 D39 1.15748 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 -0.00001 -0.00001 1.92718 D64 -1.24574 -0.00000 0.00000 -0.00001 -0.00001 -1.24575 D65 -2.17266 -0.00000 0.00000 -0.00001 -0.00001 -2.17267 D66 0.93760 -0.00000 0.00000 -0.00001 -0.00001 0.93759 D67 -0.11051 -0.00000 0.00000 -0.00001 -0.00001 -0.11052 D68 2.99974 -0.00000 0.00000 -0.00001 -0.00001 2.99973 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12052 0.00000 0.00000 0.00001 0.00001 -3.12051 D90 0.02139 0.00000 0.00000 0.00001 0.00001 0.02140 D91 0.01996 0.00000 0.00000 0.00001 0.00001 0.01996 D92 -3.12132 -0.00000 0.00000 0.00001 0.00001 -3.12131 D93 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 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 0.000014 0.000004 NO Predicted change in Energy=-1.471519D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713775 2.562431 2 9 0 -3.569250 -1.143962 1.731349 3 9 0 -7.010169 -1.112399 -1.439006 4 8 0 -0.873666 0.291274 -1.258013 5 7 0 -2.131472 2.040657 0.731695 6 7 0 1.550472 -1.017444 0.229473 7 7 0 -1.824200 2.743507 -0.380959 8 7 0 -3.485748 3.761322 0.752643 9 7 0 8.661939 0.927539 -1.671015 10 6 0 -1.561457 -0.209436 -0.138599 11 6 0 -0.886585 -1.561869 0.255938 12 6 0 -1.438704 0.801553 1.026238 13 6 0 -3.038260 -0.457414 -0.476343 14 6 0 -0.805190 -2.513040 -0.941178 15 6 0 0.478584 -1.382890 0.865909 16 6 0 -3.968997 -0.908063 0.461428 17 6 0 -3.519363 -0.241667 -1.770112 18 6 0 2.652346 -0.968152 1.054880 19 6 0 -5.304111 -1.135613 0.170105 20 6 0 -4.850927 -0.455914 -2.113849 21 6 0 -3.122970 2.659229 1.391455 22 6 0 2.404350 -1.315404 2.360722 23 6 0 -5.722296 -0.899866 -1.131297 24 6 0 3.949167 -0.565485 0.491104 25 6 0 -2.666651 3.762964 -0.324939 26 6 0 5.113461 -0.519697 1.274023 27 6 0 4.034987 -0.215414 -0.865040 28 6 0 6.325597 -0.136993 0.724150 29 6 0 5.242171 0.168906 -1.426832 30 6 0 6.397476 0.210528 -0.633514 31 6 0 7.645521 0.605699 -1.205355 32 1 0 -1.526742 -2.011915 1.020661 33 1 0 -0.380800 1.026757 1.183423 34 1 0 -1.859966 0.400832 1.948008 35 1 0 -0.152248 -2.099657 -1.711244 36 1 0 -1.796756 -2.677393 -1.370567 37 1 0 -0.403613 -3.479051 -0.624236 38 1 0 -1.072805 1.246464 -1.314446 39 1 0 -2.815687 0.097141 -2.521984 40 1 0 -5.988983 -1.484022 0.933916 41 1 0 -5.210746 -0.284932 -3.122159 42 1 0 -3.536301 2.282150 2.316572 43 1 0 3.087458 -1.360507 3.196793 44 1 0 -2.681044 4.529536 -1.087690 45 1 0 5.079877 -0.785955 2.325171 46 1 0 3.137076 -0.249140 -1.471458 47 1 0 7.218677 -0.105766 1.339020 48 1 0 5.296498 0.437593 -2.476494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753221 4.678896 0.000000 4 O 4.610601 4.273448 6.297597 0.000000 5 N 5.075402 3.634324 6.201240 2.932806 0.000000 6 N 2.562361 5.336965 8.722237 3.130783 4.812579 7 N 5.930083 4.755992 6.548416 2.772398 1.351449 8 N 7.155941 5.002664 6.401408 4.786119 2.189792 9 N 9.352613 12.863482 15.806016 9.565729 11.113495 10 C 3.861221 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392980 3.841130 12 C 3.672109 2.970090 6.386068 2.407791 1.449849 13 C 5.017565 2.372172 4.139056 2.420126 2.919243 14 C 3.916354 4.081275 6.380548 2.822986 5.029283 15 C 1.749924 4.146207 7.840103 3.023648 4.307096 16 C 5.229515 1.352089 3.591953 3.738443 3.484895 17 C 6.259355 3.616193 3.612967 2.746995 3.659820 18 C 2.537978 6.260733 9.980204 4.400953 5.660591 19 C 6.536792 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661053 21 C 5.958773 3.844341 6.111219 4.205503 1.342007 22 C 1.711966 6.009110 10.154423 5.140238 5.872867 23 C 7.497864 3.590255 1.341071 4.994406 5.001143 24 C 3.979086 7.641952 11.141431 5.201266 6.619972 25 C 7.072221 5.396381 6.623931 4.017220 2.090271 26 C 4.702262 8.717128 12.437613 6.550921 7.703154 27 C 4.977247 8.088749 11.096373 4.950357 6.757561 28 C 6.077374 9.996821 13.545232 7.479423 8.732939 29 C 6.294724 9.451924 12.319161 6.119390 7.907800 30 C 6.767011 10.332611 13.496810 7.298358 8.829277 31 C 8.191564 11.724190 14.757903 8.525150 10.069800 32 H 2.767125 2.330292 6.076764 3.305078 4.107619 33 H 3.270261 3.895954 7.443229 2.597010 2.072897 34 H 3.416077 2.314083 6.347150 3.356093 2.059650 35 H 4.385228 4.943754 6.933965 2.538191 5.198796 36 H 4.784493 3.887805 5.443672 3.110907 5.176054 37 H 3.821735 4.585049 7.064805 3.852009 5.940642 38 H 5.207859 4.606869 6.389995 0.977358 2.436844 39 H 6.469662 4.494333 4.497723 2.325243 3.851211 40 H 6.938363 2.570340 2.609920 5.841463 5.229210 41 H 8.360995 5.195092 2.599159 4.755767 5.453667 42 H 5.866372 3.475891 6.139633 4.881687 2.131596 43 H 2.446067 6.819544 11.113697 6.185805 6.699393 44 H 8.005352 6.397224 7.120125 4.610693 3.131567 45 H 4.432917 8.676877 12.666681 7.031665 7.907747 46 H 4.909960 7.485552 10.183950 4.052611 6.152613 47 H 6.775319 10.844867 14.532404 8.508127 9.612557 48 H 7.118627 9.940259 12.447205 6.291028 8.248456 6 7 8 9 10 6 N 0.000000 7 N 5.089774 0.000000 8 N 6.962314 2.254271 0.000000 9 N 7.613657 10.720126 12.707113 0.000000 10 C 3.236117 2.974499 4.501569 10.399943 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588699 2.428991 3.609082 10.455335 1.547260 13 C 4.676353 3.424754 4.416829 11.842297 1.535094 14 C 3.025951 5.383634 7.030080 10.099345 2.553951 15 C 1.299056 4.887193 6.495511 8.873633 2.558866 16 C 5.525424 4.317840 4.703349 12.940529 2.577666 17 C 5.504853 3.703322 4.731738 12.237687 2.548779 18 C 1.377625 5.989784 7.754706 6.865810 4.444792 19 C 6.855859 5.240327 5.256021 14.237165 3.867889 20 C 6.839912 4.732894 5.278784 13.590717 3.844864 21 C 6.058810 2.198944 1.324499 12.298843 3.606747 22 C 2.315191 6.470875 7.940549 7.774517 4.816367 23 C 7.399911 5.388166 5.502550 14.509891 4.332982 24 C 2.454883 6.711311 8.606254 5.395748 5.557901 25 C 6.398734 1.323689 1.353553 11.755360 4.127486 26 C 3.746161 7.843380 9.620049 4.833160 6.829808 27 C 2.830905 6.581764 8.659837 4.833696 5.643397 28 C 4.880749 8.714226 10.557469 3.511202 7.934431 29 C 4.216564 7.593156 9.686698 3.511404 6.934842 30 C 5.074062 8.606726 10.592812 2.591969 7.985356 31 C 6.468612 9.742971 11.734430 1.163411 9.304346 32 H 3.329294 4.966595 6.102442 10.940508 2.143366 33 H 2.969611 2.734580 4.159821 9.483079 2.160987 34 H 4.073814 3.303558 3.919815 11.139355 2.194416 35 H 2.799433 5.293517 7.178720 9.319626 2.834081 36 H 4.064419 5.510557 6.986970 11.066621 2.768379 37 H 3.256805 6.387291 7.988639 10.134003 3.502403 38 H 3.793487 1.917585 4.052117 9.746491 1.934177 39 H 5.279788 3.545460 4.959676 11.539046 2.710647 40 H 7.586654 6.078348 5.814867 15.074840 4.730523 41 H 7.581826 5.306064 5.861901 14.000974 4.714302 42 H 6.412376 3.228129 2.153226 12.904762 4.016949 43 H 3.359316 7.332642 8.684126 7.746325 5.836284 44 H 7.099974 2.103223 2.150471 11.915448 4.961059 45 H 4.111233 8.212584 9.824485 5.633536 7.107029 46 H 2.449647 5.895709 8.055571 5.652301 4.884086 47 H 5.847289 9.635886 11.396618 3.494429 8.904204 48 H 4.844802 7.772570 9.929871 3.495001 7.274335 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531156 3.906225 3.070549 0.000000 15 C 1.505915 2.910926 3.876382 2.488147 0.000000 16 C 3.157681 3.105508 1.395984 3.814830 4.491106 17 C 3.574819 3.638272 1.397084 3.634969 4.922862 18 C 3.676253 4.457507 5.915107 4.280827 2.221027 19 C 4.438874 4.407601 2.451923 4.834516 5.829652 20 C 4.749214 4.804648 2.442783 4.687741 6.175915 21 C 4.910039 2.533987 3.634461 6.129082 5.439312 22 C 3.914219 4.586003 6.197346 4.757943 2.438770 23 C 5.074128 5.089101 2.797996 5.178457 6.532462 24 C 4.942932 5.584292 7.054911 5.333696 3.585189 25 C 5.644457 3.479006 4.239411 6.575181 6.147392 26 C 6.174396 6.688644 8.337758 6.626534 4.732203 27 C 5.224117 5.879834 7.088052 5.358376 4.123978 28 C 7.366482 7.826652 9.445934 7.698508 5.979960 29 C 6.587029 7.145060 8.358304 6.633194 5.509673 30 C 7.549176 8.031800 9.460654 7.706547 6.310352 31 C 8.923595 9.356362 10.761266 9.011705 7.720726 32 H 1.094141 2.814851 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150205 2.577937 34 H 2.768170 1.089816 2.828858 4.236815 3.133915 35 H 2.167550 4.191157 3.542740 1.090972 2.748348 36 H 2.172171 4.239804 2.696159 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718950 38 H 3.222967 2.410524 2.732880 3.787455 3.751567 39 H 3.767041 3.870679 2.131130 3.654324 4.951820 40 H 5.147833 5.092879 3.427757 5.607724 6.468714 41 H 5.633869 5.711213 3.427796 5.397228 7.034107 42 H 5.103302 2.873507 3.943809 6.408257 5.626388 43 H 4.947948 5.465525 7.199440 5.796883 3.498536 44 H 6.490811 4.462057 5.036965 7.289593 6.982591 45 H 6.362581 6.833690 8.594218 6.948804 4.863917 46 H 4.571323 5.317913 6.258467 4.576887 3.717022 47 H 8.305935 8.710413 10.422281 8.681976 6.876317 48 H 7.049436 7.600299 8.617995 6.949390 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648156 6.826298 0.000000 19 C 1.385344 2.783685 8.007251 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782365 4.309041 6.828283 4.544215 4.997710 22 C 6.662792 7.301170 1.373794 8.015703 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925627 7.810051 1.470282 9.276380 9.178205 25 C 4.912533 4.341972 7.251143 5.585456 5.076435 26 C 9.127002 9.158040 2.511219 10.493988 10.524769 27 C 8.142668 7.608420 2.482822 9.441241 8.976460 28 C 10.326772 10.156551 3.780605 11.685645 11.535625 29 C 9.464196 8.777864 3.762843 10.745978 10.135730 30 C 10.483983 9.991998 4.273870 11.806144 11.364951 31 C 11.830751 11.211227 5.702409 13.138380 12.574323 32 H 2.737853 3.859110 4.307596 3.969870 4.826645 33 H 4.140044 4.492532 3.632652 5.471896 5.749117 34 H 2.893292 4.121992 4.799245 4.169380 5.116497 35 H 4.550601 3.846174 4.098474 5.568711 4.994153 36 H 3.347441 3.009945 5.347785 4.129442 3.849078 37 H 4.527760 4.636980 4.296851 5.489769 5.580046 38 H 4.022890 2.899623 4.939127 5.077611 4.220349 39 H 3.352806 1.084095 6.620286 3.867722 2.148173 40 H 2.152978 3.867071 8.657558 1.083442 3.411898 41 H 3.843479 2.165798 8.929874 3.401673 1.084156 42 H 3.715676 4.803221 7.103216 4.406084 5.371580 43 H 7.581589 8.340985 2.220599 8.923556 9.593705 44 H 5.798800 4.892123 7.953630 6.368394 5.533183 45 H 9.239620 9.540154 2.745860 10.611022 10.882771 46 H 7.393679 6.663139 2.671016 8.644894 8.016459 47 H 11.250684 11.179922 4.655730 12.619317 12.558672 48 H 9.812827 8.870162 4.630147 11.038676 10.193140 21 22 23 24 25 21 C 0.000000 22 C 6.876660 0.000000 23 C 5.078182 8.854900 0.000000 24 C 7.824611 2.538564 9.812298 0.000000 25 C 2.091044 7.662744 5.632865 7.947983 0.000000 26 C 8.829391 3.025449 11.106022 1.403795 9.023746 27 C 8.036895 3.778160 9.784884 1.403225 7.812243 28 C 9.876212 4.409443 12.213778 2.425971 9.857523 29 C 9.171697 4.960038 11.020398 2.426864 8.756762 30 C 10.036709 5.219097 12.180708 2.803780 9.740298 31 C 11.265913 6.624003 13.452537 4.232337 10.820552 32 H 4.950254 4.211220 4.844611 5.688424 6.038150 33 H 3.198083 3.824764 6.131997 4.665100 3.871317 34 H 2.646750 4.615214 5.107987 6.066496 4.137748 35 H 6.410844 4.871566 5.727240 4.901594 6.527969 36 H 6.153628 5.781594 4.315868 6.398563 6.582420 37 H 7.009736 4.634221 5.932765 5.355328 7.593267 38 H 3.677088 5.671035 5.124261 5.635900 3.138828 39 H 4.687613 7.285938 3.372894 7.435120 4.276386 40 H 5.058646 8.515412 2.162745 9.990326 6.336677 41 H 5.779239 9.439997 2.145544 9.850806 5.539163 42 H 1.081145 6.945191 5.176061 8.214231 3.150664 43 H 7.614916 1.080595 9.826308 2.948789 8.471265 44 H 3.136799 8.480336 6.223305 8.509496 1.081494 45 H 8.945827 2.727641 11.342271 2.165852 9.366133 46 H 7.472821 4.044677 8.889748 2.147374 7.148057 47 H 10.705026 5.068021 13.198555 3.408812 10.745023 48 H 9.528071 5.902218 11.180885 3.410001 8.893763 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141344 8.078519 7.520930 8.394568 33 H 5.708470 5.023780 6.822097 6.258366 7.064879 34 H 7.066138 6.560752 8.294005 7.866619 8.653660 35 H 6.255860 4.668980 7.193446 5.858927 7.028324 36 H 7.707179 6.350286 8.764364 7.592831 8.719448 37 H 6.542115 5.514570 7.633463 6.769537 7.737435 38 H 6.934650 5.331847 7.797831 6.407237 7.572445 39 H 8.812578 7.055132 9.703364 8.132256 9.405400 40 H 11.149433 10.262825 12.389808 11.595004 12.599710 41 H 11.223670 9.517510 12.161545 10.599225 11.882325 42 H 9.151810 8.583990 10.278379 9.774479 10.567618 43 H 2.916967 4.325221 4.253997 5.325393 5.300531 44 H 9.582627 8.226129 10.304311 9.050273 10.063778 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384830 3.251646 0.000000 34 H 10.016984 2.606215 1.778850 0.000000 35 H 8.269225 3.059450 4.266825 4.749618 0.000000 36 H 9.998129 2.496746 4.716834 4.526854 1.776020 37 H 9.044968 2.473781 4.854942 4.877591 1.774120 38 H 8.742522 4.034329 2.601247 3.460971 3.493050 39 H 10.555994 4.319702 4.530221 4.581098 3.546424 40 H 13.958621 4.494195 6.149633 4.650788 6.437651 41 H 13.028851 5.806661 6.602041 6.115929 5.556285 42 H 11.842618 4.914947 3.580115 2.546624 6.846558 43 H 6.634818 5.143027 4.667066 5.398036 5.927130 44 H 11.047547 6.969084 4.766396 5.189974 7.122488 45 H 4.580813 6.844862 5.865877 7.050684 6.737477 46 H 4.596481 5.573978 4.588219 6.089798 3.781740 47 H 2.676233 8.956400 7.684977 9.113137 8.222545 48 H 2.676185 8.049024 6.780400 8.413831 6.059050 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990477 4.822313 0.000000 39 H 3.172068 4.712611 2.411790 0.000000 40 H 4.930471 6.132237 6.056360 4.951074 0.000000 41 H 4.521866 6.288922 4.768182 2.498499 4.300607 42 H 6.420131 7.187039 4.508409 5.357721 4.702280 43 H 6.815461 5.592501 6.667486 8.347231 9.355087 44 H 7.266485 8.339002 3.662842 4.660628 7.154875 45 H 8.032690 6.783836 7.431893 9.306702 11.177771 46 H 5.499935 4.866887 4.470411 6.054659 9.518177 47 H 9.758747 8.563453 8.810112 10.753463 13.285555 48 H 7.825629 7.159765 6.524772 8.119453 11.945107 41 42 43 44 45 41 H 0.000000 42 H 6.242874 0.000000 43 H 10.485524 7.610383 0.000000 44 H 5.806683 4.167878 9.291126 0.000000 45 H 11.654242 9.146140 2.249349 10.006696 0.000000 46 H 8.509537 8.080257 4.798976 7.538802 4.298494 47 H 13.206997 11.060167 4.700283 11.197295 2.451451 48 H 10.551829 10.217349 6.348166 9.072704 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741427 0.0622863 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2519822376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3142. Iteration 1 A*A^-1 deviation from orthogonality is 4.33D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3142. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3528 232. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000434 -0.000003127 -0.000002228 2 9 0.000000286 -0.000002307 -0.000000785 3 9 -0.000000224 0.000001425 -0.000000240 4 8 -0.000000186 0.000001459 0.000000567 5 7 -0.000000174 -0.000001023 0.000003163 6 7 -0.000000035 -0.000000274 -0.000001402 7 7 -0.000000113 0.000000261 0.000003708 8 7 -0.000000068 -0.000001174 0.000005334 9 7 -0.000000275 0.000002427 -0.000000012 10 6 -0.000000072 0.000000007 0.000000161 11 6 0.000000085 -0.000000316 -0.000001609 12 6 0.000000130 -0.000001356 0.000001306 13 6 -0.000000168 0.000000427 -0.000000115 14 6 -0.000000019 0.000001101 -0.000002874 15 6 0.000000180 -0.000001100 -0.000001605 16 6 0.000000177 -0.000000721 -0.000000504 17 6 -0.000000115 0.000001966 0.000000514 18 6 0.000000214 -0.000001169 -0.000001463 19 6 0.000000144 -0.000000478 -0.000000395 20 6 -0.000000270 0.000002376 0.000000204 21 6 0.000000238 -0.000001926 0.000003756 22 6 0.000000402 -0.000002873 -0.000001761 23 6 -0.000000150 0.000001122 -0.000000170 24 6 0.000000108 -0.000000447 -0.000001201 25 6 -0.000000283 0.000000423 0.000005084 26 6 0.000000254 -0.000001366 -0.000001234 27 6 -0.000000093 0.000001246 -0.000000824 28 6 0.000000127 -0.000000605 -0.000001016 29 6 -0.000000173 0.000001946 -0.000000385 30 6 -0.000000082 0.000001063 -0.000000605 31 6 -0.000000316 0.000001747 -0.000000197 32 1 0.000000279 -0.000001347 -0.000002166 33 1 0.000000103 -0.000001483 0.000001439 34 1 0.000000294 -0.000002467 0.000000827 35 1 -0.000000165 0.000002058 -0.000002438 36 1 -0.000000058 0.000001581 -0.000002906 37 1 0.000000057 0.000000730 -0.000004106 38 1 -0.000000236 0.000001548 0.000001792 39 1 -0.000000388 0.000002935 0.000000636 40 1 0.000000178 -0.000001437 -0.000000838 41 1 -0.000000467 0.000003582 0.000000495 42 1 0.000000270 -0.000002980 0.000003363 43 1 0.000000572 -0.000003824 -0.000001960 44 1 -0.000000356 0.000001199 0.000006049 45 1 0.000000376 -0.000002651 -0.000001558 46 1 -0.000000203 0.000001916 -0.000000633 47 1 0.000000175 -0.000001346 -0.000001053 48 1 -0.000000394 0.000003252 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006049 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000039 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 3.68D-11 DEPred=-1.47D-12 R=-2.50D+01 Trust test=-2.50D+01 RLast= 3.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.34874847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621606D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53602 R10 2.45486 -0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 -0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 0.00000 0.00000 1.92019 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 -0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 -0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 -0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 -0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 -0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12094 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72556 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11397 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00001 0.00001 2.12779 D14 -2.06823 0.00000 0.00000 0.00001 0.00001 -2.06822 D15 -0.01047 0.00000 0.00000 0.00001 0.00001 -0.01046 D16 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 -0.00001 -0.00001 -3.12058 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00001 0.00001 -0.92453 D31 1.24659 0.00000 0.00000 0.00001 0.00001 1.24660 D32 -2.98885 0.00000 0.00000 0.00001 0.00001 -2.98884 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82351 0.00000 0.00000 0.00001 0.00001 -0.82350 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22424 D36 1.17167 0.00000 0.00000 0.00001 0.00001 1.17168 D37 -2.94039 0.00000 0.00000 0.00001 0.00001 -2.94038 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89264 D39 1.15748 0.00000 0.00000 -0.00000 -0.00000 1.15748 D40 -0.92715 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92718 0.00000 0.00000 0.00001 0.00001 1.92719 D64 -1.24575 0.00000 0.00000 0.00002 0.00002 -1.24573 D65 -2.17267 0.00000 0.00000 0.00001 0.00001 -2.17265 D66 0.93759 0.00000 0.00000 0.00002 0.00002 0.93760 D67 -0.11052 0.00000 0.00000 0.00001 0.00001 -0.11051 D68 2.99973 0.00000 0.00000 0.00002 0.00002 2.99975 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 0.00000 0.00000 -0.00001 -0.00001 3.13866 D87 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 0.00000 -0.00001 -0.00001 -0.00185 D89 -3.12051 -0.00000 0.00000 -0.00005 -0.00005 -3.12056 D90 0.02140 -0.00000 0.00000 -0.00005 -0.00005 0.02135 D91 0.01996 -0.00000 0.00000 -0.00005 -0.00005 0.01991 D92 -3.12131 0.00000 0.00000 -0.00005 -0.00005 -3.12136 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 -0.00001 -0.00001 -3.13993 D105 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00001 0.00001 3.13989 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-9.353484D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751640 -1.713827 2.562411 2 9 0 -3.569243 -1.143954 1.731355 3 9 0 -7.010185 -1.112366 -1.438974 4 8 0 -0.873669 0.291253 -1.258030 5 7 0 -2.131446 2.040650 0.731686 6 7 0 1.550466 -1.017456 0.229465 7 7 0 -1.824180 2.743494 -0.380973 8 7 0 -3.485699 3.761331 0.752649 9 7 0 8.661923 0.927598 -1.670986 10 6 0 -1.561455 -0.209449 -0.138610 11 6 0 -0.886590 -1.561886 0.255924 12 6 0 -1.438685 0.801541 1.026225 13 6 0 -3.038263 -0.457416 -0.476343 14 6 0 -0.805200 -2.513054 -0.941196 15 6 0 0.478579 -1.382917 0.865895 16 6 0 -3.968997 -0.908054 0.461437 17 6 0 -3.519373 -0.241669 -1.770109 18 6 0 2.652339 -0.968171 1.054873 19 6 0 -5.304115 -1.135591 0.170124 20 6 0 -4.850943 -0.455903 -2.113835 21 6 0 -3.122926 2.659236 1.391458 22 6 0 2.404345 -1.315447 2.360710 23 6 0 -5.722308 -0.899844 -1.131276 24 6 0 3.949158 -0.565487 0.491105 25 6 0 -2.666617 3.762962 -0.324944 26 6 0 5.113439 -0.519647 1.274040 27 6 0 4.034989 -0.215449 -0.865047 28 6 0 6.325573 -0.136928 0.724174 29 6 0 5.242172 0.168886 -1.426832 30 6 0 6.397464 0.210558 -0.633499 31 6 0 7.645507 0.605744 -1.205332 32 1 0 -1.526749 -2.011932 1.020645 33 1 0 -0.380778 1.026736 1.183401 34 1 0 -1.859944 0.400824 1.947998 35 1 0 -0.152253 -2.099674 -1.711259 36 1 0 -1.796767 -2.677397 -1.370587 37 1 0 -0.403632 -3.479070 -0.624256 38 1 0 -1.072802 1.246445 -1.314463 39 1 0 -2.815699 0.097131 -2.521986 40 1 0 -5.988985 -1.483992 0.933941 41 1 0 -5.210767 -0.284921 -3.122143 42 1 0 -3.536249 2.282164 2.316583 43 1 0 3.087454 -1.360565 3.196779 44 1 0 -2.681011 4.529532 -1.087696 45 1 0 5.079846 -0.785872 2.325196 46 1 0 3.137087 -0.249213 -1.471478 47 1 0 7.218643 -0.105660 1.339057 48 1 0 5.296507 0.437546 -2.476501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436827 0.000000 3 F 8.753215 4.678896 0.000000 4 O 4.610613 4.273448 6.297596 0.000000 5 N 5.075414 3.634322 6.201240 2.932808 0.000000 6 N 2.562361 5.336955 8.722239 3.130782 4.812558 7 N 5.930099 4.755989 6.548410 2.772397 1.351449 8 N 7.155952 5.002666 6.401416 4.786123 2.189792 9 N 9.352613 12.863463 15.806020 9.565720 11.113439 10 C 3.861227 2.898496 5.674052 1.406006 2.478961 11 C 2.833155 3.090014 6.369707 2.392979 3.841130 12 C 3.672120 2.970090 6.386067 2.407791 1.449849 13 C 5.017565 2.372172 4.139056 2.420126 2.919244 14 C 3.916348 4.081286 6.380561 2.822979 5.029282 15 C 1.749923 4.146201 7.840102 3.023653 4.307093 16 C 5.229510 1.352089 3.591953 3.738443 3.484894 17 C 6.259356 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260719 9.980202 4.400955 5.660569 19 C 6.536786 2.333944 2.345295 4.868712 4.524344 20 C 7.405308 4.111162 2.355570 4.136345 4.661055 21 C 5.958781 3.844344 6.111228 4.205506 1.342006 22 C 1.711966 6.009098 10.154419 5.140247 5.872861 23 C 7.497860 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641937 11.141431 5.201263 6.619937 25 C 7.072235 5.396380 6.623931 4.017222 2.090271 26 C 4.702261 8.717101 12.437605 6.550909 7.703091 27 C 4.977247 8.088743 11.096384 4.950365 6.757548 28 C 6.077373 9.996794 13.545226 7.479410 8.732873 29 C 6.294724 9.451916 12.319172 6.119394 7.907777 30 C 6.767010 10.332593 13.496813 7.298351 8.829228 31 C 8.191563 11.724171 14.757907 8.525142 10.069746 32 H 2.767122 2.330295 6.076760 3.305077 4.107624 33 H 3.270279 3.895953 7.443228 2.597011 2.072897 34 H 3.416083 2.314082 6.347150 3.356093 2.059650 35 H 4.385220 4.943764 6.933985 2.538186 5.198794 36 H 4.784488 3.887823 5.443688 3.110894 5.176054 37 H 3.821725 4.585058 7.064814 3.852005 5.940642 38 H 5.207874 4.606868 6.389993 0.977358 2.436845 39 H 6.469666 4.494333 4.497723 2.325242 3.851215 40 H 6.938355 2.570340 2.609920 5.841463 5.229208 41 H 8.360995 5.195092 2.599160 4.755766 5.453669 42 H 5.866376 3.475898 6.139647 4.881691 2.131595 43 H 2.446067 6.819531 11.113691 6.185817 6.699392 44 H 8.005368 6.397222 7.120123 4.610695 3.131567 45 H 4.432916 8.676843 12.666667 7.031647 7.907669 46 H 4.909960 7.485556 10.183969 4.052633 6.152628 47 H 6.775318 10.844834 14.532394 8.508109 9.612476 48 H 7.118628 9.940257 12.447223 6.291037 8.248447 6 7 8 9 10 6 N 0.000000 7 N 5.089756 0.000000 8 N 6.962291 2.254271 0.000000 9 N 7.613657 10.720073 12.707037 0.000000 10 C 3.236110 2.974498 4.501573 10.399929 0.000000 11 C 2.497268 4.452080 5.944640 10.054085 1.562109 12 C 3.588677 2.428991 3.609082 10.455292 1.547260 13 C 4.676350 3.424751 4.416837 11.842289 1.535094 14 C 3.025958 5.383630 7.030085 10.099361 2.553950 15 C 1.299056 4.887192 6.495507 8.873633 2.558866 16 C 5.525419 4.317836 4.703354 12.940518 2.577666 17 C 5.504854 3.703320 4.731749 12.237687 2.548778 18 C 1.377625 5.989769 7.754679 6.865810 4.444786 19 C 6.855856 5.240321 5.256027 14.237158 3.867888 20 C 6.839915 4.732890 5.278796 13.590722 3.844864 21 C 6.058786 2.198944 1.324499 12.298772 3.606751 22 C 2.315191 6.470877 7.940539 7.774516 4.816368 23 C 7.399912 5.388161 5.502558 14.509891 4.332982 24 C 2.454884 6.711282 8.606211 5.395748 5.557892 25 C 6.398715 1.323689 1.353553 11.755294 4.127487 26 C 3.746161 7.843323 9.619969 4.833160 6.829789 27 C 2.830906 6.581757 8.659819 4.833696 5.643397 28 C 4.880749 8.714164 10.557381 3.511202 7.934410 29 C 4.216565 7.593138 9.686668 3.511404 6.934839 30 C 5.074063 8.606681 10.592748 2.591969 7.985344 31 C 6.468612 9.742921 11.734359 1.163411 9.304332 32 H 3.329295 4.966596 6.102448 10.940510 2.143367 33 H 2.969583 2.734581 4.159819 9.483027 2.160987 34 H 4.073791 3.303558 3.919815 11.139310 2.194416 35 H 2.799439 5.293513 7.178724 9.319641 2.834082 36 H 4.064424 5.510550 6.986977 11.066636 2.768377 37 H 3.256821 6.387288 7.988643 10.134035 3.502403 38 H 3.793481 1.917584 4.052120 9.746468 1.934177 39 H 5.279791 3.545460 4.959688 11.539051 2.710647 40 H 7.586651 6.078343 5.814871 15.074831 4.730523 41 H 7.581831 5.306061 5.861914 14.000985 4.714302 42 H 6.412350 3.228129 2.153225 12.904687 4.016954 43 H 3.359317 7.332650 8.684120 7.746324 5.836287 44 H 7.099957 2.103223 2.150471 11.915381 4.961060 45 H 4.111234 8.212512 9.824385 5.633536 7.107003 46 H 2.449647 5.895733 8.055588 5.652301 4.884098 47 H 5.847289 9.635809 11.396510 3.494430 8.904178 48 H 4.844802 7.772568 9.929859 3.495001 7.274337 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906224 3.070555 0.000000 15 C 1.505916 2.910921 3.876381 2.488147 0.000000 16 C 3.157683 3.105508 1.395984 3.814841 4.491104 17 C 3.574819 3.638273 1.397084 3.634973 4.922863 18 C 3.676253 4.457486 5.915103 4.280833 2.221027 19 C 4.438875 4.407600 2.451923 4.834529 5.829650 20 C 4.749215 4.804648 2.442783 4.687748 6.175916 21 C 4.910041 2.533988 3.634469 6.129087 5.439306 22 C 3.914220 4.585997 6.197344 4.757943 2.438770 23 C 5.074130 5.089101 2.797995 5.178468 6.532461 24 C 4.942933 5.584261 7.054905 5.333706 3.585189 25 C 5.644458 3.479007 4.239414 6.575182 6.147391 26 C 6.174397 6.688593 8.337743 6.626555 4.732203 27 C 5.224118 5.879820 7.088056 5.358378 4.123978 28 C 7.366483 7.826600 9.445919 7.698530 5.979960 29 C 6.587030 7.145040 8.358307 6.633200 5.509674 30 C 7.549177 8.031761 9.460647 7.706562 6.310352 31 C 8.923597 9.356321 10.761259 9.011721 7.720726 32 H 1.094140 2.814856 2.634799 2.149553 2.107356 33 H 2.795894 1.092971 3.466942 4.150200 2.577932 34 H 2.768170 1.089816 2.828859 4.236816 3.133906 35 H 2.167550 4.191154 3.542751 1.090972 2.748347 36 H 2.172171 4.239804 2.696165 1.092973 3.443070 37 H 2.164153 4.703089 4.011677 1.093112 2.718953 38 H 3.222966 2.410525 2.732879 3.787449 3.751571 39 H 3.767039 3.870680 2.131130 3.654322 4.951823 40 H 5.147835 5.092878 3.427757 5.607739 6.468712 41 H 5.633869 5.711214 3.427796 5.397234 7.034110 42 H 5.103306 2.873507 3.943820 6.408266 5.626380 43 H 4.947948 5.465523 7.199439 5.796881 3.498536 44 H 6.490812 4.462058 5.036967 7.289592 6.982591 45 H 6.362582 6.833627 8.594196 6.948831 4.863917 46 H 4.571324 5.317922 6.258482 4.576877 3.717023 47 H 8.305936 8.710351 10.422261 8.682002 6.876317 48 H 7.049437 7.600289 8.618003 6.949390 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648148 6.826299 0.000000 19 C 1.385343 2.783685 8.007245 0.000000 20 C 2.759401 1.391805 8.161027 2.425657 0.000000 21 C 3.782372 4.309051 6.828254 4.544222 4.997721 22 C 6.662785 7.301171 1.373794 8.015696 8.567355 23 C 2.368734 2.386258 8.655555 1.387120 1.386285 24 C 7.925618 7.810052 1.470282 9.276374 9.178207 25 C 4.912533 4.341977 7.251124 5.585455 5.076439 26 C 9.126984 9.158033 2.511219 10.493972 10.524764 27 C 8.142669 7.608430 2.482822 9.441245 8.976473 28 C 10.326754 10.156544 3.780605 11.685630 11.535621 29 C 9.464195 8.777874 3.762844 10.745981 10.135743 30 C 10.483973 9.991999 4.273870 11.806137 11.364955 31 C 11.830740 11.211228 5.702409 13.138373 12.574328 32 H 2.737852 3.859105 4.307596 3.969868 4.826640 33 H 4.140044 4.492533 3.632627 5.471895 5.749118 34 H 2.893291 4.121993 4.799220 4.169380 5.116497 35 H 4.550615 3.846186 4.098478 5.568728 4.994169 36 H 3.347458 3.009944 5.347790 4.129461 3.849083 37 H 4.527767 4.636981 4.296864 5.489778 5.580050 38 H 4.022889 2.899622 4.939124 5.077609 4.220347 39 H 3.352806 1.084095 6.620290 3.867722 2.148174 40 H 2.152979 3.867071 8.657550 1.083442 3.411898 41 H 3.843479 2.165798 8.929879 3.401673 1.084156 42 H 3.715687 4.803234 7.103183 4.406097 5.371595 43 H 7.581581 8.340988 2.220599 8.923547 9.593705 44 H 5.798799 4.892126 7.953613 6.368392 5.533185 45 H 9.239594 9.540139 2.745860 10.610999 10.882759 46 H 7.393691 6.663160 2.671016 8.644907 8.016481 47 H 11.250660 11.179911 4.655730 12.619296 12.558663 48 H 9.812832 8.870178 4.630148 11.038685 10.193160 21 22 23 24 25 21 C 0.000000 22 C 6.876647 0.000000 23 C 5.078191 8.854896 0.000000 24 C 7.824567 2.538564 9.812297 0.000000 25 C 2.091044 7.662743 5.632866 7.947948 0.000000 26 C 8.829314 3.025448 11.106012 1.403795 9.023677 27 C 8.036876 3.778161 9.784893 1.403226 7.812233 28 C 9.876129 4.409442 12.213770 2.425971 9.857447 29 C 9.171666 4.960038 11.020407 2.426864 8.756739 30 C 10.036648 5.219096 12.180708 2.803780 9.740243 31 C 11.265846 6.624002 13.452538 4.232337 10.820490 32 H 4.950262 4.211220 4.844607 5.688425 6.038154 33 H 3.198080 3.824760 6.131997 4.665061 3.871317 34 H 2.646750 4.615201 5.107986 6.066462 4.137748 35 H 6.410848 4.871564 5.727258 4.901603 6.527970 36 H 6.153637 5.781594 4.315883 6.398571 6.582419 37 H 7.009740 4.634223 5.932773 5.355350 7.593267 38 H 3.677091 5.671044 5.124259 5.635890 3.138830 39 H 4.687624 7.285943 3.372894 7.435124 4.276393 40 H 5.058652 8.515402 2.162745 9.990318 6.336675 41 H 5.779251 9.440000 2.145544 9.850812 5.539168 42 H 1.081145 6.945172 5.176075 8.214183 3.150664 43 H 7.614906 1.080595 9.826304 2.948789 8.471269 44 H 3.136799 8.480338 6.223304 8.509464 1.081494 45 H 8.945731 2.727639 11.342254 2.165853 9.366046 46 H 7.472833 4.044678 8.889766 2.147374 7.148081 47 H 10.704926 5.068019 13.198541 3.408811 10.744929 48 H 9.528057 5.902219 11.180900 3.410001 8.893758 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810523 6.141345 8.078521 7.520931 8.394570 33 H 5.708410 5.023760 6.822034 6.258338 7.064831 34 H 7.066085 6.560735 8.293950 7.866595 8.653618 35 H 6.255878 4.668980 7.193465 5.858932 7.028338 36 H 7.707197 6.350286 8.764383 7.592835 8.719461 37 H 6.542154 5.514577 7.633504 6.769550 7.737464 38 H 6.934623 5.331851 7.797802 6.407234 7.572426 39 H 8.812574 7.055146 9.703360 8.132269 9.405404 40 H 11.149415 10.262827 12.389791 11.595005 12.599702 41 H 11.223669 9.517527 12.161546 10.599243 11.882335 42 H 9.151729 8.583967 10.278293 9.774445 10.567553 43 H 2.916965 4.325223 4.253996 5.325393 5.300530 44 H 9.582560 8.226121 10.304236 9.050252 10.063724 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872975 2.146668 3.397595 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384780 3.251652 0.000000 34 H 10.016940 2.606222 1.778849 0.000000 35 H 8.269239 3.059450 4.266816 4.749616 0.000000 36 H 9.998143 2.496747 4.716830 4.526858 1.776020 37 H 9.044999 2.473779 4.854939 4.877593 1.774120 38 H 8.742501 4.034330 2.601249 3.460971 3.493045 39 H 10.555998 4.319696 4.530221 4.581098 3.546431 40 H 13.958613 4.494195 6.149632 4.650788 6.437669 41 H 13.028862 5.806656 6.602041 6.115930 5.556301 42 H 11.842548 4.914957 3.580111 2.546624 6.846564 43 H 6.634817 5.143026 4.667069 5.398026 5.927126 44 H 11.047485 6.969087 4.766396 5.189974 7.122487 45 H 4.580812 6.844865 5.865805 7.050618 6.737500 46 H 4.596481 5.573977 4.588225 6.089801 3.781727 47 H 2.676233 8.956402 7.684904 9.113071 8.222568 48 H 2.676185 8.049025 6.780383 8.413818 6.059048 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990465 4.822309 0.000000 39 H 3.172058 4.712607 2.411789 0.000000 40 H 4.930493 6.132249 6.056358 4.951074 0.000000 41 H 4.521868 6.288925 4.768181 2.498500 4.300607 42 H 6.420146 7.187046 4.508412 5.357734 4.702291 43 H 6.815460 5.592500 6.667498 8.347238 9.355075 44 H 7.266481 8.339001 3.662844 4.660634 7.154872 45 H 8.032714 6.783887 7.431858 9.306692 11.177746 46 H 5.499925 4.866873 4.470437 6.054683 9.518188 47 H 9.758771 8.563502 8.810074 10.753455 13.285532 48 H 7.825627 7.159768 6.524779 8.119473 11.945114 41 42 43 44 45 41 H 0.000000 42 H 6.242890 0.000000 43 H 10.485527 7.610366 0.000000 44 H 5.806686 4.167878 9.291134 0.000000 45 H 11.654235 9.146039 2.249346 10.006611 0.000000 46 H 8.509562 8.080265 4.798978 7.538830 4.298494 47 H 13.206993 11.060062 4.700281 11.197200 2.451451 48 H 10.551854 10.217331 6.348167 9.072702 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741424 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2526311033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000000 -0.000000 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2601. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1312 235. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2601. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2539 997. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000486 -0.000003164 -0.000001873 2 9 0.000000348 -0.000002319 -0.000000698 3 9 -0.000000035 0.000001459 -0.000000213 4 8 -0.000000211 0.000001570 0.000000646 5 7 0.000000300 -0.000000933 0.000002492 6 7 0.000000206 -0.000000146 -0.000001324 7 7 -0.000000307 0.000000510 0.000003842 8 7 -0.000000097 -0.000000936 0.000005142 9 7 -0.000000274 0.000002396 -0.000000005 10 6 0.000000067 0.000000199 -0.000000018 11 6 0.000000194 -0.000000484 -0.000001796 12 6 0.000000082 -0.000001357 0.000001329 13 6 0.000000169 0.000000404 0.000000249 14 6 -0.000000045 0.000001099 -0.000002803 15 6 0.000000188 -0.000001019 -0.000001724 16 6 0.000000001 -0.000000826 -0.000000387 17 6 -0.000000475 0.000002043 0.000000025 18 6 0.000000245 -0.000001272 -0.000001396 19 6 -0.000000085 -0.000000452 -0.000000717 20 6 -0.000000297 0.000002331 0.000000332 21 6 -0.000000111 -0.000001839 0.000003960 22 6 0.000000356 -0.000002735 -0.000001983 23 6 -0.000000106 0.000001067 -0.000000070 24 6 0.000000050 -0.000000464 -0.000001108 25 6 -0.000000033 -0.000000071 0.000005148 26 6 0.000000198 -0.000001352 -0.000001291 27 6 -0.000000145 0.000001158 -0.000000598 28 6 0.000000112 -0.000000656 -0.000001039 29 6 -0.000000203 0.000002001 -0.000000481 30 6 -0.000000093 0.000001008 -0.000000453 31 6 -0.000000170 0.000001827 -0.000000280 32 1 0.000000143 -0.000001341 -0.000002084 33 1 0.000000153 -0.000001531 0.000001409 34 1 0.000000222 -0.000002555 0.000000964 35 1 -0.000000149 0.000002087 -0.000002442 36 1 -0.000000131 0.000001565 -0.000002934 37 1 0.000000074 0.000000702 -0.000004091 38 1 -0.000000263 0.000001507 0.000001832 39 1 -0.000000364 0.000002967 0.000000634 40 1 0.000000244 -0.000001431 -0.000000841 41 1 -0.000000402 0.000003572 0.000000577 42 1 0.000000155 -0.000003107 0.000003584 43 1 0.000000428 -0.000003807 -0.000002113 44 1 -0.000000377 0.000001182 0.000006112 45 1 0.000000344 -0.000002677 -0.000001655 46 1 -0.000000235 0.000001927 -0.000000674 47 1 0.000000210 -0.000001357 -0.000001087 48 1 -0.000000367 0.000003251 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006112 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000064 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= -2.23D-11 DEPred=-9.35D-12 R= 2.38D+00 Trust test= 2.38D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-5.73203005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30465 0.69535 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53602 0.00000 0.00000 -0.00000 0.00000 2.53602 R10 2.45486 0.00000 -0.00000 0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R15 2.19853 0.00000 -0.00000 0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R24 2.63803 0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 0.00000 0.00000 -0.00000 0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 -0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 0.00000 0.00000 -0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 0.00000 1.95681 A7 1.79363 0.00000 -0.00000 0.00000 -0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 -0.00000 0.00000 1.93153 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 -0.00000 0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 0.00000 1.94263 A16 1.97257 0.00000 -0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 -0.00000 1.85446 A18 1.92019 -0.00000 -0.00000 0.00000 -0.00000 1.92018 A19 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 -0.00000 0.00000 1.90526 A27 2.14809 0.00000 0.00000 -0.00000 0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89931 0.00000 0.00000 -0.00000 0.00000 1.89931 A34 1.89615 0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 0.00000 -0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 0.00000 -0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 -0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 -0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 0.00000 0.00000 2.09829 A75 2.09139 0.00000 -0.00000 0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 -0.00000 0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 -0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 0.00000 0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12094 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80482 -0.00000 0.00000 -0.00000 0.00000 -2.80482 D6 -0.72556 0.00000 0.00000 -0.00000 0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 0.00000 1.39687 D8 3.11397 -0.00000 -0.00000 0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 -0.00000 0.00000 -0.00000 -3.11945 D13 2.12779 -0.00000 -0.00001 0.00000 -0.00000 2.12778 D14 -2.06822 -0.00000 -0.00001 0.00000 -0.00000 -2.06822 D15 -0.01046 -0.00000 -0.00001 0.00000 -0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 -0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 -0.00000 0.00000 0.03299 D20 -0.00835 0.00000 0.00000 -0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 -0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00001 0.00000 -0.00000 -0.92453 D31 1.24660 -0.00000 -0.00001 0.00000 -0.00000 1.24660 D32 -2.98884 -0.00000 -0.00001 0.00000 -0.00000 -2.98884 D33 -2.99463 -0.00000 -0.00001 0.00000 -0.00000 -2.99463 D34 -0.82350 -0.00000 -0.00001 0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00001 0.00000 -0.00000 1.22424 D36 1.17168 -0.00000 -0.00001 0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 -0.00001 0.00000 -0.00000 -2.94038 D38 -0.89264 0.00000 -0.00001 0.00000 -0.00000 -0.89264 D39 1.15748 -0.00000 0.00000 -0.00000 -0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 -0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 -0.00000 0.00000 0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 0.00000 -0.00000 1.12354 D51 -2.01309 -0.00000 -0.00000 0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 -0.00000 0.00000 -0.00000 -0.98932 D53 2.15723 -0.00000 -0.00000 0.00000 0.00000 2.15723 D54 1.12786 0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 0.00000 -0.00000 -3.06324 D57 -1.07252 -0.00000 -0.00000 0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 -0.00000 0.00000 -0.00000 -1.02573 D63 1.92719 -0.00000 -0.00001 0.00001 -0.00000 1.92719 D64 -1.24573 -0.00000 -0.00001 0.00001 -0.00000 -1.24574 D65 -2.17265 0.00000 -0.00001 0.00001 -0.00000 -2.17265 D66 0.93760 -0.00000 -0.00001 0.00001 -0.00000 0.93760 D67 -0.11051 0.00000 -0.00001 0.00001 -0.00000 -0.11051 D68 2.99975 -0.00000 -0.00001 0.00001 -0.00000 2.99975 D69 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D89 -3.12056 0.00000 0.00004 0.00000 0.00004 -3.12053 D90 0.02135 0.00000 0.00003 0.00000 0.00004 0.02139 D91 0.01991 0.00000 0.00004 0.00000 0.00004 0.01995 D92 -3.12136 0.00000 0.00003 0.00000 0.00004 -3.12132 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14101 D102 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13993 0.00000 0.00000 0.00000 0.00001 -3.13992 D105 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 -0.00000 -0.00000 0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D111 3.13989 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 0.00000 -0.00000 -0.00032 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=-1.360051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751641 -1.713810 2.562421 2 9 0 -3.569245 -1.143951 1.731355 3 9 0 -7.010180 -1.112380 -1.438982 4 8 0 -0.873668 0.291256 -1.258026 5 7 0 -2.131453 2.040654 0.731683 6 7 0 1.550468 -1.017452 0.229471 7 7 0 -1.824184 2.743497 -0.380977 8 7 0 -3.485713 3.761330 0.752636 9 7 0 8.661924 0.927587 -1.670995 10 6 0 -1.561455 -0.209446 -0.138606 11 6 0 -0.886589 -1.561880 0.255932 12 6 0 -1.438691 0.801547 1.026227 13 6 0 -3.038262 -0.457416 -0.476342 14 6 0 -0.805197 -2.513053 -0.941184 15 6 0 0.478580 -1.382908 0.865903 16 6 0 -3.968997 -0.908056 0.461436 17 6 0 -3.519370 -0.241673 -1.770110 18 6 0 2.652341 -0.968166 1.054878 19 6 0 -5.304114 -1.135597 0.170120 20 6 0 -4.850937 -0.455912 -2.113839 21 6 0 -3.122939 2.659237 1.391449 22 6 0 2.404348 -1.315434 2.360716 23 6 0 -5.722304 -0.899854 -1.131281 24 6 0 3.949161 -0.565487 0.491106 25 6 0 -2.666626 3.762961 -0.324953 26 6 0 5.113451 -0.519688 1.274029 27 6 0 4.034982 -0.215412 -0.865037 28 6 0 6.325585 -0.136972 0.724161 29 6 0 5.242164 0.168921 -1.426825 30 6 0 6.397466 0.210552 -0.633503 31 6 0 7.645508 0.605736 -1.205339 32 1 0 -1.526748 -2.011924 1.020655 33 1 0 -0.380784 1.026745 1.183405 34 1 0 -1.859951 0.400831 1.948000 35 1 0 -0.152252 -2.099674 -1.711249 36 1 0 -1.796764 -2.677400 -1.370574 37 1 0 -0.403627 -3.479067 -0.624240 38 1 0 -1.072802 1.246447 -1.314461 39 1 0 -2.815695 0.097127 -2.521987 40 1 0 -5.988984 -1.483998 0.933936 41 1 0 -5.210760 -0.284933 -3.122149 42 1 0 -3.536265 2.282166 2.316572 43 1 0 3.087456 -1.360546 3.196786 44 1 0 -2.681019 4.529530 -1.087707 45 1 0 5.079867 -0.785947 2.325177 46 1 0 3.137072 -0.249146 -1.471458 47 1 0 7.218663 -0.105737 1.339033 48 1 0 5.296491 0.437610 -2.476486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753217 4.678896 0.000000 4 O 4.610611 4.273448 6.297596 0.000000 5 N 5.075415 3.634323 6.201241 2.932807 0.000000 6 N 2.562361 5.336958 8.722238 3.130782 4.812563 7 N 5.930098 4.755990 6.548413 2.772397 1.351449 8 N 7.155953 5.002665 6.401414 4.786121 2.189792 9 N 9.352613 12.863466 15.806016 9.565719 11.113450 10 C 3.861227 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369706 2.392979 3.841130 12 C 3.672120 2.970089 6.386068 2.407791 1.449849 13 C 5.017566 2.372172 4.139056 2.420126 2.919244 14 C 3.916348 4.081282 6.380556 2.822982 5.029282 15 C 1.749924 4.146203 7.840102 3.023652 4.307094 16 C 5.229513 1.352089 3.591953 3.738443 3.484894 17 C 6.259356 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260724 9.980203 4.400955 5.660577 19 C 6.536788 2.333944 2.345295 4.868713 4.524345 20 C 7.405309 4.111162 2.355570 4.136345 4.661055 21 C 5.958783 3.844342 6.111226 4.205505 1.342007 22 C 1.711966 6.009102 10.154421 5.140246 5.872866 23 C 7.497862 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641941 11.141430 5.201264 6.619948 25 C 7.072235 5.396380 6.623932 4.017221 2.090271 26 C 4.702262 8.717113 12.437610 6.550918 7.703124 27 C 4.977247 8.088739 11.096376 4.950353 6.757534 28 C 6.077374 9.996805 13.545229 7.479417 8.732903 29 C 6.294724 9.451913 12.319164 6.119383 7.907766 30 C 6.767011 10.332597 13.496811 7.298351 8.829239 31 C 8.191564 11.724175 14.757903 8.525141 10.069757 32 H 2.767123 2.330293 6.076761 3.305078 4.107622 33 H 3.270278 3.895953 7.443228 2.597010 2.072897 34 H 3.416085 2.314082 6.347150 3.356093 2.059650 35 H 4.385221 4.943761 6.933978 2.538188 5.198795 36 H 4.784488 3.887817 5.443682 3.110899 5.176054 37 H 3.821725 4.585055 7.064811 3.852007 5.940642 38 H 5.207872 4.606868 6.389994 0.977358 2.436845 39 H 6.469666 4.494333 4.497723 2.325242 3.851214 40 H 6.938358 2.570340 2.609920 5.841463 5.229209 41 H 8.360995 5.195092 2.599160 4.755766 5.453669 42 H 5.866379 3.475895 6.139643 4.881690 2.131595 43 H 2.446067 6.819536 11.113693 6.185815 6.699396 44 H 8.005367 6.397222 7.120125 4.610694 3.131567 45 H 4.432917 8.676862 12.666676 7.031663 7.907720 46 H 4.909959 7.485545 10.183955 4.052607 6.152590 47 H 6.775319 10.844850 14.532400 8.508122 9.612519 48 H 7.118627 9.940249 12.447210 6.291019 8.248421 6 7 8 9 10 6 N 0.000000 7 N 5.089760 0.000000 8 N 6.962297 2.254271 0.000000 9 N 7.613656 10.720082 12.707052 0.000000 10 C 3.236112 2.974499 4.501571 10.399930 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588683 2.428991 3.609082 10.455301 1.547260 13 C 4.676350 3.424752 4.416834 11.842288 1.535094 14 C 3.025957 5.383631 7.030084 10.099357 2.553951 15 C 1.299056 4.887192 6.495509 8.873633 2.558866 16 C 5.525420 4.317837 4.703353 12.940518 2.577666 17 C 5.504853 3.703321 4.731746 12.237684 2.548778 18 C 1.377625 5.989775 7.754689 6.865810 4.444788 19 C 6.855856 5.240323 5.256025 14.237157 3.867889 20 C 6.839913 4.732892 5.278793 13.590718 3.844864 21 C 6.058792 2.198944 1.324499 12.298788 3.606750 22 C 2.315191 6.470880 7.940546 7.774517 4.816369 23 C 7.399911 5.388163 5.502556 14.509888 4.332982 24 C 2.454883 6.711290 8.606224 5.395748 5.557894 25 C 6.398719 1.323689 1.353553 11.755306 4.127486 26 C 3.746161 7.843355 9.620010 4.833160 6.829800 27 C 2.830905 6.581739 8.659803 4.833696 5.643389 28 C 4.880749 8.714194 10.557421 3.511202 7.934420 29 C 4.216564 7.593123 9.686655 3.511404 6.934832 30 C 5.074062 8.606690 10.592763 2.591969 7.985345 31 C 6.468612 9.742930 11.734374 1.163411 9.304333 32 H 3.329295 4.966596 6.102446 10.940509 2.143366 33 H 2.969590 2.734581 4.159820 9.483038 2.160987 34 H 4.073797 3.303558 3.919815 11.139320 2.194416 35 H 2.799438 5.293514 7.178723 9.319637 2.834082 36 H 4.064423 5.510552 6.986975 11.066632 2.768378 37 H 3.256817 6.387289 7.988641 10.134027 3.502403 38 H 3.793482 1.917584 4.052119 9.746470 1.934177 39 H 5.279790 3.545461 4.959684 11.539046 2.710647 40 H 7.586651 6.078345 5.814870 15.074831 4.730523 41 H 7.581829 5.306063 5.861910 14.000979 4.714302 42 H 6.412356 3.228129 2.153225 12.904704 4.016952 43 H 3.359316 7.332651 8.684126 7.746325 5.836287 44 H 7.099961 2.103223 2.150471 11.915393 4.961059 45 H 4.111233 8.212562 9.824448 5.633536 7.107021 46 H 2.449646 5.895687 8.055544 5.652301 4.884079 47 H 5.847289 9.635853 11.396567 3.494429 8.904193 48 H 4.844801 7.772535 9.929827 3.495001 7.274324 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070553 0.000000 15 C 1.505916 2.910923 3.876381 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814838 4.491104 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457493 5.915105 4.280831 2.221027 19 C 4.438874 4.407600 2.451923 4.834525 5.829650 20 C 4.749214 4.804648 2.442783 4.687745 6.175916 21 C 4.910040 2.533988 3.634466 6.129085 5.439308 22 C 3.914219 4.586002 6.197346 4.757942 2.438770 23 C 5.074129 5.089101 2.797995 5.178464 6.532461 24 C 4.942932 5.584270 7.054907 5.333703 3.585189 25 C 5.644457 3.479007 4.239413 6.575181 6.147392 26 C 6.174396 6.688620 8.337752 6.626543 4.732203 27 C 5.224118 5.879810 7.088048 5.358384 4.123977 28 C 7.366482 7.826624 9.445926 7.698519 5.979960 29 C 6.587029 7.145033 8.358299 6.633205 5.509673 30 C 7.549176 8.031770 9.460647 7.706559 6.310352 31 C 8.923596 9.356329 10.761258 9.011717 7.720726 32 H 1.094140 2.814854 2.634800 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150202 2.577933 34 H 2.768170 1.089816 2.828859 4.236816 3.133909 35 H 2.167550 4.191155 3.542747 1.090972 2.748348 36 H 2.172171 4.239805 2.696163 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718952 38 H 3.222967 2.410525 2.732879 3.787451 3.751570 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147834 5.092878 3.427757 5.607734 6.468712 41 H 5.633869 5.711214 3.427796 5.397231 7.034109 42 H 5.103304 2.873507 3.943817 6.408263 5.626383 43 H 4.947948 5.465526 7.199440 5.796880 3.498536 44 H 6.490811 4.462058 5.036966 7.289592 6.982591 45 H 6.362582 6.833667 8.594211 6.948813 4.863917 46 H 4.571323 5.317893 6.258465 4.576894 3.717022 47 H 8.305936 8.710383 10.422273 8.681987 6.876317 48 H 7.049436 7.600271 8.617990 6.949400 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648151 6.826299 0.000000 19 C 1.385344 2.783685 8.007247 0.000000 20 C 2.759401 1.391805 8.161027 2.425656 0.000000 21 C 3.782369 4.309048 6.828264 4.544220 4.997718 22 C 6.662788 7.301172 1.373794 8.015699 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925620 7.810051 1.470282 9.276375 9.178206 25 C 4.912533 4.341975 7.251131 5.585456 5.076438 26 C 9.126993 9.158039 2.511219 10.493980 10.524769 27 C 8.142663 7.608421 2.482822 9.441239 8.976464 28 C 10.326762 10.156549 3.780605 11.685637 11.535624 29 C 9.464190 8.777864 3.762844 10.745974 10.135733 30 C 10.483974 9.991997 4.273870 11.806138 11.364952 31 C 11.830741 11.211225 5.702409 13.138373 12.574324 32 H 2.737852 3.859106 4.307596 3.969868 4.826641 33 H 4.140044 4.492533 3.632635 5.471895 5.749118 34 H 2.893291 4.121993 4.799229 4.169380 5.116497 35 H 4.550610 3.846181 4.098477 5.568722 4.994164 36 H 3.347452 3.009944 5.347788 4.129455 3.849081 37 H 4.527765 4.636980 4.296859 5.489775 5.580048 38 H 4.022889 2.899623 4.939126 5.077609 4.220348 39 H 3.352806 1.084095 6.620289 3.867722 2.148173 40 H 2.152979 3.867071 8.657553 1.083442 3.411898 41 H 3.843479 2.165798 8.929877 3.401673 1.084156 42 H 3.715683 4.803230 7.103195 4.406092 5.371590 43 H 7.581584 8.340988 2.220599 8.923550 9.593706 44 H 5.798799 4.892125 7.953620 6.368393 5.533185 45 H 9.239610 9.540151 2.745860 10.611012 10.882769 46 H 7.393677 6.663142 2.671016 8.644894 8.016464 47 H 11.250672 11.179919 4.655730 12.619307 12.558670 48 H 9.812822 8.870163 4.630147 11.038674 10.193145 21 22 23 24 25 21 C 0.000000 22 C 6.876655 0.000000 23 C 5.078189 8.854898 0.000000 24 C 7.824580 2.538564 9.812297 0.000000 25 C 2.091044 7.662747 5.632866 7.947959 0.000000 26 C 8.829353 3.025449 11.106018 1.403795 9.023715 27 C 8.036863 3.778161 9.784885 1.403225 7.812214 28 C 9.876167 4.409443 12.213775 2.425971 9.857483 29 C 9.171657 4.960038 11.020398 2.426864 8.756723 30 C 10.036662 5.219097 12.180706 2.803779 9.740255 31 C 11.265861 6.624003 13.452535 4.232337 10.820502 32 H 4.950259 4.211220 4.844607 5.688424 6.038152 33 H 3.198081 3.824765 6.131997 4.665073 3.871317 34 H 2.646750 4.615208 5.107987 6.066472 4.137748 35 H 6.410846 4.871564 5.727251 4.901600 6.527969 36 H 6.153634 5.781593 4.315877 6.398569 6.582419 37 H 7.009739 4.634219 5.932770 5.355343 7.593267 38 H 3.677090 5.671043 5.124260 5.635892 3.138829 39 H 4.687621 7.285942 3.372894 7.435123 4.276391 40 H 5.058650 8.515406 2.162745 9.990320 6.336676 41 H 5.779248 9.440000 2.145544 9.850810 5.539167 42 H 1.081145 6.945182 5.176071 8.214198 3.150664 43 H 7.614913 1.080595 9.826305 2.948789 8.471271 44 H 3.136799 8.480341 6.223305 8.509473 1.081494 45 H 8.945791 2.727641 11.342265 2.165853 9.366104 46 H 7.472795 4.044677 8.889752 2.147374 7.148034 47 H 10.704978 5.068021 13.198549 3.408812 10.744980 48 H 9.528030 5.902219 11.180887 3.410001 8.893722 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520931 8.394569 33 H 5.708441 5.023749 6.822063 6.258331 7.064843 34 H 7.066111 6.560728 8.293974 7.866591 8.653628 35 H 6.255867 4.668988 7.193455 5.858937 7.028334 36 H 7.707186 6.350292 8.764374 7.592839 8.719458 37 H 6.542132 5.514587 7.633484 6.769557 7.737456 38 H 6.934641 5.331835 7.797818 6.407221 7.572429 39 H 8.812579 7.055135 9.703364 8.132258 9.405400 40 H 11.149423 10.262822 12.389799 11.595000 12.599703 41 H 11.223672 9.517516 12.161548 10.599232 11.882330 42 H 9.151769 8.583956 10.278331 9.774438 10.567570 43 H 2.916966 4.325222 4.253997 5.325393 5.300531 44 H 9.582598 8.226100 10.304272 9.050235 10.063735 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384791 3.251650 0.000000 34 H 10.016950 2.606220 1.778850 0.000000 35 H 8.269236 3.059450 4.266819 4.749617 0.000000 36 H 9.998140 2.496746 4.716831 4.526857 1.776020 37 H 9.044991 2.473780 4.854940 4.877592 1.774120 38 H 8.742503 4.034330 2.601248 3.460971 3.493047 39 H 10.555994 4.319698 4.530221 4.581098 3.546429 40 H 13.958613 4.494194 6.149632 4.650788 6.437663 41 H 13.028856 5.806657 6.602042 6.115930 5.556295 42 H 11.842564 4.914954 3.580113 2.546624 6.846562 43 H 6.634818 5.143026 4.667071 5.398032 5.927126 44 H 11.047496 6.969086 4.766396 5.189974 7.122487 45 H 4.580812 6.844864 5.865852 7.050658 6.737484 46 H 4.596481 5.573978 4.588192 6.089778 3.781747 47 H 2.676233 8.956401 7.684942 9.113104 8.222554 48 H 2.676185 8.049025 6.780365 8.413803 6.059060 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990470 4.822311 0.000000 39 H 3.172061 4.712608 2.411790 0.000000 40 H 4.930485 6.132245 6.056358 4.951074 0.000000 41 H 4.521867 6.288923 4.768182 2.498500 4.300607 42 H 6.420141 7.187044 4.508411 5.357730 4.702287 43 H 6.815460 5.592498 6.667497 8.347237 9.355079 44 H 7.266483 8.339001 3.662843 4.660633 7.154873 45 H 8.032698 6.783853 7.431886 9.306703 11.177759 46 H 5.499940 4.866900 4.470401 6.054663 9.518177 47 H 9.758757 8.563475 8.810098 10.753463 13.285543 48 H 7.825637 7.159784 6.524754 8.119456 11.945104 41 42 43 44 45 41 H 0.000000 42 H 6.242885 0.000000 43 H 10.485526 7.610375 0.000000 44 H 5.806686 4.167878 9.291135 0.000000 45 H 11.654243 9.146099 2.249348 10.006670 0.000000 46 H 8.509545 8.080231 4.798977 7.538779 4.298494 47 H 13.206998 11.060114 4.700283 11.197253 2.451451 48 H 10.551837 10.217308 6.348167 9.072662 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741424 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2524925092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3528 232. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000449 -0.000003157 -0.000002030 2 9 0.000000301 -0.000002316 -0.000000762 3 9 -0.000000140 0.000001435 -0.000000230 4 8 -0.000000200 0.000001506 0.000000622 5 7 0.000000046 -0.000001015 0.000002882 6 7 0.000000125 -0.000000223 -0.000001328 7 7 -0.000000178 0.000000385 0.000003750 8 7 -0.000000038 -0.000001106 0.000005230 9 7 -0.000000295 0.000002408 0.000000001 10 6 -0.000000010 0.000000115 0.000000033 11 6 0.000000124 -0.000000418 -0.000001701 12 6 0.000000108 -0.000001343 0.000001300 13 6 -0.000000014 0.000000422 0.000000041 14 6 -0.000000034 0.000001094 -0.000002848 15 6 0.000000222 -0.000001042 -0.000001687 16 6 0.000000100 -0.000000776 -0.000000400 17 6 -0.000000297 0.000002004 0.000000267 18 6 0.000000185 -0.000001215 -0.000001478 19 6 0.000000045 -0.000000470 -0.000000538 20 6 -0.000000276 0.000002356 0.000000279 21 6 0.000000035 -0.000001849 0.000003847 22 6 0.000000400 -0.000002792 -0.000001896 23 6 -0.000000121 0.000001107 -0.000000159 24 6 0.000000078 -0.000000456 -0.000001144 25 6 -0.000000217 0.000000229 0.000005139 26 6 0.000000167 -0.000001363 -0.000001268 27 6 -0.000000127 0.000001198 -0.000000690 28 6 0.000000101 -0.000000642 -0.000000935 29 6 -0.000000252 0.000001952 -0.000000466 30 6 -0.000000124 0.000001027 -0.000000560 31 6 -0.000000125 0.000001820 -0.000000290 32 1 0.000000214 -0.000001346 -0.000002117 33 1 0.000000148 -0.000001504 0.000001429 34 1 0.000000251 -0.000002518 0.000000907 35 1 -0.000000153 0.000002077 -0.000002443 36 1 -0.000000090 0.000001579 -0.000002913 37 1 0.000000064 0.000000722 -0.000004096 38 1 -0.000000255 0.000001526 0.000001813 39 1 -0.000000373 0.000002955 0.000000649 40 1 0.000000206 -0.000001439 -0.000000833 41 1 -0.000000436 0.000003578 0.000000541 42 1 0.000000225 -0.000003042 0.000003450 43 1 0.000000507 -0.000003810 -0.000002020 44 1 -0.000000359 0.000001187 0.000006082 45 1 0.000000365 -0.000002652 -0.000001602 46 1 -0.000000197 0.000001915 -0.000000651 47 1 0.000000214 -0.000001343 -0.000001061 48 1 -0.000000371 0.000003244 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000019 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 1.86D-11 DEPred=-1.36D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-7.13439741D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56265 0.43735 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 -0.00000 0.00000 -0.00000 2.73982 R9 2.53602 0.00000 -0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 -0.00000 0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 -0.00000 0.00000 0.00000 1.86956 A3 2.09797 0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 0.00000 1.79182 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85445 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92019 A19 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 -0.00000 0.00000 0.00000 1.87149 A21 1.94720 0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 -0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 -0.00000 0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 0.00000 1.89620 A25 1.94532 -0.00000 -0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 -0.00000 0.00000 0.00000 1.90527 A27 2.14809 0.00000 -0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 0.00000 -0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 -0.00000 0.00000 -0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 -0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 -0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80482 0.00000 -0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72556 -0.00000 -0.00000 0.00000 -0.00000 -0.72556 D7 1.39687 -0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 0.00000 -0.00001 -0.00001 2.12778 D14 -2.06822 -0.00000 0.00000 -0.00001 -0.00001 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00001 -0.00001 -0.01047 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 -0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 -0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 -0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13712 D24 0.00594 0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24659 D32 -2.98884 -0.00000 0.00000 -0.00001 -0.00001 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00001 -0.00001 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82351 D35 1.22424 -0.00000 0.00000 -0.00001 -0.00001 1.22423 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00001 1.17166 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89264 -0.00000 0.00000 -0.00001 -0.00001 -0.89265 D39 1.15748 -0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 -0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 0.00000 -0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 -0.00002 -0.00002 1.92717 D64 -1.24574 -0.00000 0.00000 -0.00002 -0.00002 -1.24576 D65 -2.17265 -0.00000 0.00000 -0.00002 -0.00002 -2.17267 D66 0.93760 -0.00000 0.00000 -0.00002 -0.00002 0.93758 D67 -0.11051 -0.00000 0.00000 -0.00002 -0.00002 -0.11053 D68 2.99975 -0.00000 0.00000 -0.00002 -0.00002 2.99973 D69 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 0.00000 0.00000 -3.14100 D83 3.13228 0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 -0.00000 0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00185 D89 -3.12053 -0.00000 -0.00002 0.00000 -0.00001 -3.12054 D90 0.02139 -0.00000 -0.00002 0.00000 -0.00001 0.02137 D91 0.01995 -0.00000 -0.00002 0.00000 -0.00001 0.01994 D92 -3.12132 -0.00000 -0.00002 0.00000 -0.00002 -3.12134 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 -0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 -0.00000 0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 -0.00000 0.00000 3.13988 D112 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 0.00000 0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14103 0.00000 0.00000 -0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 0.00000 -0.00000 0.00000 -0.00032 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 0.000030 0.000004 NO Predicted change in Energy=-5.338694D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713768 2.562428 2 9 0 -3.569249 -1.143969 1.731345 3 9 0 -7.010168 -1.112401 -1.439010 4 8 0 -0.873667 0.291284 -1.258010 5 7 0 -2.131479 2.040656 0.731704 6 7 0 1.550474 -1.017441 0.229470 7 7 0 -1.824208 2.743512 -0.380947 8 7 0 -3.485758 3.761317 0.752659 9 7 0 8.661948 0.927518 -1.671018 10 6 0 -1.561457 -0.209432 -0.138598 11 6 0 -0.886583 -1.561865 0.255934 12 6 0 -1.438707 0.801553 1.026243 13 6 0 -3.038260 -0.457412 -0.476344 14 6 0 -0.805187 -2.513032 -0.941186 15 6 0 0.478585 -1.382886 0.865905 16 6 0 -3.968997 -0.908067 0.461425 17 6 0 -3.519363 -0.241661 -1.770112 18 6 0 2.652347 -0.968148 1.054877 19 6 0 -5.304110 -1.135617 0.170100 20 6 0 -4.850927 -0.455909 -2.113850 21 6 0 -3.122977 2.659223 1.391467 22 6 0 2.404350 -1.315398 2.360720 23 6 0 -5.722296 -0.899867 -1.131301 24 6 0 3.949169 -0.565485 0.491101 25 6 0 -2.666661 3.762966 -0.324923 26 6 0 5.113456 -0.519668 1.274029 27 6 0 4.034998 -0.215447 -0.865051 28 6 0 6.325594 -0.136969 0.724156 29 6 0 5.242184 0.168867 -1.426843 30 6 0 6.397482 0.210518 -0.633517 31 6 0 7.645529 0.605683 -1.205357 32 1 0 -1.526739 -2.011915 1.020655 33 1 0 -0.380804 1.026759 1.183428 34 1 0 -1.859969 0.400827 1.948011 35 1 0 -0.152246 -2.099646 -1.711251 36 1 0 -1.796753 -2.677385 -1.370575 37 1 0 -0.403608 -3.479044 -0.624247 38 1 0 -1.072809 1.246473 -1.314439 39 1 0 -2.815688 0.097152 -2.521983 40 1 0 -5.988981 -1.484031 0.933910 41 1 0 -5.210746 -0.284924 -3.122160 42 1 0 -3.536307 2.282140 2.316583 43 1 0 3.087458 -1.360503 3.196791 44 1 0 -2.681057 4.529541 -1.087671 45 1 0 5.079866 -0.785897 2.325184 46 1 0 3.137092 -0.249196 -1.471475 47 1 0 7.218669 -0.105719 1.339032 48 1 0 5.296517 0.437528 -2.476511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610598 4.273448 6.297597 0.000000 5 N 5.075396 3.634323 6.201240 2.932807 0.000000 6 N 2.562361 5.336966 8.722238 3.130786 4.812585 7 N 5.930077 4.755991 6.548414 2.772398 1.351449 8 N 7.155934 5.002663 6.401407 4.786120 2.189792 9 N 9.352613 12.863488 15.806021 9.565737 11.113514 10 C 3.861218 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392980 3.841130 12 C 3.672103 2.970090 6.386068 2.407791 1.449849 13 C 5.017563 2.372172 4.139056 2.420126 2.919242 14 C 3.916357 4.081274 6.380547 2.822987 5.029283 15 C 1.749924 4.146207 7.840103 3.023648 4.307097 16 C 5.229513 1.352089 3.591953 3.738444 3.484894 17 C 6.259353 3.616193 3.612967 2.746996 3.659820 18 C 2.537978 6.260734 9.980204 4.400954 5.660595 19 C 6.536791 2.333944 2.345295 4.868713 4.524345 20 C 7.405307 4.111162 2.355570 4.136346 4.661053 21 C 5.958766 3.844340 6.111219 4.205503 1.342007 22 C 1.711966 6.009109 10.154423 5.140236 5.872864 23 C 7.497863 3.590255 1.341071 4.994406 5.001142 24 C 3.979086 7.641955 11.141432 5.201269 6.619981 25 C 7.072214 5.396380 6.623929 4.017220 2.090271 26 C 4.702262 8.717125 12.437611 6.550917 7.703146 27 C 4.977248 8.088758 11.096379 4.950373 6.757593 28 C 6.077373 9.996820 13.545231 7.479422 8.732937 29 C 6.294724 9.451933 12.319168 6.119406 7.907832 30 C 6.767011 10.332615 13.496814 7.298365 8.829292 31 C 8.191564 11.724195 14.757908 8.525158 10.069818 32 H 2.767125 2.330291 6.076764 3.305078 4.107619 33 H 3.270255 3.895954 7.443228 2.597009 2.072897 34 H 3.416071 2.314083 6.347150 3.356093 2.059650 35 H 4.385230 4.943753 6.933963 2.538192 5.198796 36 H 4.784495 3.887803 5.443671 3.110909 5.176054 37 H 3.821740 4.585048 7.064805 3.852010 5.940642 38 H 5.207855 4.606868 6.389995 0.977358 2.436844 39 H 6.469661 4.494334 4.497723 2.325244 3.851211 40 H 6.938362 2.570340 2.609920 5.841463 5.229209 41 H 8.360994 5.195092 2.599159 4.755767 5.453666 42 H 5.866365 3.475890 6.139633 4.881688 2.131596 43 H 2.446067 6.819543 11.113696 6.185803 6.699390 44 H 8.005346 6.397222 7.120123 4.610694 3.131566 45 H 4.432916 8.676869 12.666676 7.031654 7.907723 46 H 4.909961 7.485565 10.183960 4.052638 6.152662 47 H 6.775318 10.844863 14.532402 8.508122 9.612545 48 H 7.118628 9.940272 12.447216 6.291050 8.248502 6 7 8 9 10 6 N 0.000000 7 N 5.089780 0.000000 8 N 6.962320 2.254271 0.000000 9 N 7.613657 10.720149 12.707139 0.000000 10 C 3.236120 2.974499 4.501569 10.399951 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588704 2.428991 3.609082 10.455349 1.547260 13 C 4.676355 3.424753 4.416829 11.842303 1.535094 14 C 3.025949 5.383635 7.030081 10.099341 2.553951 15 C 1.299056 4.887193 6.495512 8.873634 2.558866 16 C 5.525425 4.317839 4.703348 12.940535 2.577666 17 C 5.504854 3.703321 4.731738 12.237693 2.548779 18 C 1.377625 5.989788 7.754709 6.865811 4.444793 19 C 6.855860 5.240325 5.256020 14.237170 3.867889 20 C 6.839913 4.732892 5.278784 13.590723 3.844864 21 C 6.058816 2.198945 1.324499 12.298865 3.606747 22 C 2.315191 6.470873 7.940546 7.774517 4.816366 23 C 7.399912 5.388165 5.502549 14.509896 4.332982 24 C 2.454884 6.711320 8.606264 5.395748 5.557905 25 C 6.398740 1.323689 1.353553 11.755387 4.127486 26 C 3.746161 7.843372 9.620039 4.833160 6.829805 27 C 2.830906 6.581800 8.659874 4.833696 5.643410 28 C 4.880749 8.714224 10.557466 3.511202 7.934430 29 C 4.216565 7.593194 9.686738 3.511404 6.934855 30 C 5.074063 8.606744 10.592832 2.591969 7.985363 31 C 6.468612 9.742992 11.734454 1.163411 9.304353 32 H 3.329294 4.966594 6.102441 10.940508 2.143366 33 H 2.969617 2.734580 4.159821 9.483094 2.160987 34 H 4.073818 3.303558 3.919815 11.139367 2.194416 35 H 2.799432 5.293518 7.178721 9.319622 2.834082 36 H 4.064418 5.510557 6.986970 11.066617 2.768379 37 H 3.256802 6.387292 7.988639 10.133994 3.502404 38 H 3.793491 1.917585 4.052118 9.746505 1.934177 39 H 5.279790 3.545460 4.959676 11.539054 2.710647 40 H 7.586655 6.078347 5.814865 15.074845 4.730523 41 H 7.581827 5.306063 5.861901 14.000981 4.714302 42 H 6.412380 3.228129 2.153226 12.904782 4.016949 43 H 3.359316 7.332640 8.684123 7.746325 5.836283 44 H 7.099980 2.103223 2.150471 11.915478 4.961059 45 H 4.111233 8.212559 9.824455 5.633536 7.107019 46 H 2.449647 5.895765 8.055627 5.652301 4.884108 47 H 5.847289 9.635874 11.396603 3.494429 8.904199 48 H 4.844802 7.772624 9.929928 3.495001 7.274353 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531156 3.906225 3.070549 0.000000 15 C 1.505915 2.910927 3.876382 2.488147 0.000000 16 C 3.157681 3.105508 1.395984 3.814829 4.491106 17 C 3.574819 3.638272 1.397084 3.634969 4.922862 18 C 3.676253 4.457509 5.915108 4.280826 2.221027 19 C 4.438873 4.407601 2.451923 4.834515 5.829652 20 C 4.749214 4.804647 2.442783 4.687740 6.175915 21 C 4.910038 2.533987 3.634461 6.129082 5.439312 22 C 3.914219 4.586001 6.197345 4.757945 2.438770 23 C 5.074128 5.089101 2.797996 5.178456 6.532462 24 C 4.942932 5.584298 7.054914 5.333694 3.585189 25 C 5.644457 3.479006 4.239410 6.575182 6.147393 26 C 6.174396 6.688638 8.337756 6.626539 4.732203 27 C 5.224118 5.879858 7.088062 5.358366 4.123978 28 C 7.366482 7.826650 9.445933 7.698511 5.979960 29 C 6.587029 7.145084 8.358315 6.633185 5.509674 30 C 7.549177 8.031811 9.460659 7.706544 6.310352 31 C 8.923596 9.356375 10.761272 9.011701 7.720727 32 H 1.094141 2.814850 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150205 2.577937 34 H 2.768170 1.089816 2.828859 4.236815 3.133915 35 H 2.167550 4.191158 3.542740 1.090972 2.748349 36 H 2.172171 4.239804 2.696159 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718951 38 H 3.222967 2.410524 2.732879 3.787456 3.751567 39 H 3.767041 3.870680 2.131131 3.654325 4.951821 40 H 5.147832 5.092878 3.427757 5.607723 6.468715 41 H 5.633869 5.711213 3.427796 5.397227 7.034107 42 H 5.103301 2.873507 3.943809 6.408256 5.626388 43 H 4.947948 5.465522 7.199439 5.796884 3.498535 44 H 6.490811 4.462057 5.036965 7.289594 6.982592 45 H 6.362581 6.833670 8.594210 6.948814 4.863917 46 H 4.571324 5.317951 6.258483 4.576868 3.717023 47 H 8.305936 8.710404 10.422278 8.681982 6.876317 48 H 7.049437 7.600332 8.618011 6.949376 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648157 6.826299 0.000000 19 C 1.385344 2.783685 8.007252 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782365 4.309041 6.828286 4.544215 4.997710 22 C 6.662791 7.301169 1.373794 8.015703 8.567354 23 C 2.368734 2.386258 8.655558 1.387120 1.386285 24 C 7.925629 7.810053 1.470282 9.276382 9.178207 25 C 4.912531 4.341971 7.251148 5.585454 5.076434 26 C 9.127000 9.158038 2.511219 10.493986 10.524768 27 C 8.142677 7.608429 2.482822 9.441249 8.976469 28 C 10.326772 10.156551 3.780605 11.685645 11.535624 29 C 9.464205 8.777874 3.762844 10.745986 10.135739 30 C 10.483988 9.992004 4.273870 11.806148 11.364956 31 C 11.830756 11.211233 5.702409 13.138385 12.574329 32 H 2.737853 3.859110 4.307596 3.969870 4.826645 33 H 4.140044 4.492532 3.632656 5.471896 5.749117 34 H 2.893292 4.121992 4.799248 4.169380 5.116497 35 H 4.550600 3.846173 4.098475 5.568710 4.994152 36 H 3.347440 3.009945 5.347785 4.129441 3.849077 37 H 4.527759 4.636980 4.296850 5.489768 5.580046 38 H 4.022890 2.899623 4.939129 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867723 2.148173 40 H 2.152978 3.867071 8.657559 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401672 1.084156 42 H 3.715676 4.803221 7.103219 4.406084 5.371580 43 H 7.581588 8.340984 2.220599 8.923555 9.593704 44 H 5.798798 4.892122 7.953634 6.368392 5.533181 45 H 9.239613 9.540147 2.745860 10.611016 10.882765 46 H 7.393694 6.663155 2.671016 8.644906 8.016472 47 H 11.250680 11.179919 4.655730 12.619314 12.558669 48 H 9.812840 8.870177 4.630147 11.038688 10.193154 21 22 23 24 25 21 C 0.000000 22 C 6.876657 0.000000 23 C 5.078182 8.854899 0.000000 24 C 7.824619 2.538564 9.812300 0.000000 25 C 2.091044 7.662742 5.632864 7.947993 0.000000 26 C 8.829382 3.025449 11.106020 1.403795 9.023737 27 C 8.036928 3.778161 9.784891 1.403225 7.812282 28 C 9.876209 4.409443 12.213778 2.425971 9.857521 29 C 9.171732 4.960038 11.020406 2.426864 8.756803 30 C 10.036726 5.219097 12.180712 2.803780 9.740319 31 C 11.265933 6.624003 13.452542 4.232337 10.820576 32 H 4.950253 4.211220 4.844611 5.688424 6.038149 33 H 3.198083 3.824761 6.131997 4.665107 3.871317 34 H 2.646750 4.615211 5.107987 6.066501 4.137748 35 H 6.410845 4.871568 5.727238 4.901593 6.527971 36 H 6.153628 5.781595 4.315867 6.398561 6.582420 37 H 7.009735 4.634223 5.932764 5.355324 7.593267 38 H 3.677089 5.671033 5.124260 5.635906 3.138828 39 H 4.687614 7.285937 3.372894 7.435123 4.276386 40 H 5.058645 8.515412 2.162745 9.990328 6.336675 41 H 5.779239 9.439997 2.145544 9.850808 5.539162 42 H 1.081145 6.945188 5.176061 8.214238 3.150664 43 H 7.614913 1.080595 9.826307 2.948789 8.471262 44 H 3.136799 8.480334 6.223303 8.509507 1.081494 45 H 8.945799 2.727640 11.342265 2.165852 9.366104 46 H 7.472871 4.044678 8.889760 2.147374 7.148117 47 H 10.705013 5.068020 13.198552 3.408812 10.745009 48 H 9.528120 5.902219 11.180897 3.410001 8.893823 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141344 8.078519 7.520929 8.394568 33 H 5.708462 5.023808 6.822094 6.258393 7.064892 34 H 7.066132 6.560773 8.294003 7.866639 8.653670 35 H 6.255865 4.668969 7.193450 5.858918 7.028322 36 H 7.707183 6.350277 8.764367 7.592823 8.719445 37 H 6.542122 5.514551 7.633467 6.769519 7.737427 38 H 6.934645 5.331871 7.797830 6.407261 7.572457 39 H 8.812576 7.055143 9.703363 8.132267 9.405405 40 H 11.149431 10.262832 12.389808 11.595012 12.599714 41 H 11.223669 9.517518 12.161545 10.599234 11.882330 42 H 9.151801 8.584020 10.278376 9.774511 10.567633 43 H 2.916966 4.325222 4.253996 5.325393 5.300531 44 H 9.582618 8.226169 10.304309 9.050318 10.063801 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384845 3.251646 0.000000 34 H 10.016995 2.606214 1.778850 0.000000 35 H 8.269222 3.059450 4.266826 4.749618 0.000000 36 H 9.998126 2.496746 4.716834 4.526853 1.776020 37 H 9.044959 2.473781 4.854943 4.877591 1.774119 38 H 8.742535 4.034329 2.601247 3.460971 3.493051 39 H 10.556001 4.319703 4.530221 4.581098 3.546424 40 H 13.958626 4.494195 6.149632 4.650788 6.437650 41 H 13.028857 5.806661 6.602041 6.115930 5.556284 42 H 11.842636 4.914946 3.580115 2.546624 6.846558 43 H 6.634818 5.143026 4.667064 5.398033 5.927131 44 H 11.047574 6.969084 4.766396 5.189973 7.122489 45 H 4.580812 6.844863 5.865854 7.050666 6.737488 46 H 4.596481 5.573976 4.588264 6.089830 3.781720 47 H 2.676233 8.956400 7.684966 9.113128 8.222552 48 H 2.676185 8.049023 6.780437 8.413860 6.059034 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990478 4.822314 0.000000 39 H 3.172069 4.712611 2.411790 0.000000 40 H 4.930469 6.132236 6.056359 4.951074 0.000000 41 H 4.521866 6.288922 4.768182 2.498499 4.300606 42 H 6.420130 7.187038 4.508409 5.357722 4.702279 43 H 6.815462 5.592503 6.667484 8.347230 9.355086 44 H 7.266486 8.339003 3.662843 4.660628 7.154873 45 H 8.032699 6.783854 7.431877 9.306695 11.177765 46 H 5.499919 4.866855 4.470453 6.054676 9.518188 47 H 9.758754 8.563463 8.810104 10.753460 13.285552 48 H 7.825616 7.159738 6.524808 8.119470 11.945118 41 42 43 44 45 41 H 0.000000 42 H 6.242875 0.000000 43 H 10.485523 7.610379 0.000000 44 H 5.806681 4.167879 9.291124 0.000000 45 H 11.654237 9.146112 2.249347 10.006667 0.000000 46 H 8.509549 8.080303 4.798977 7.538865 4.298493 47 H 13.206994 11.060153 4.700282 11.197280 2.451451 48 H 10.551842 10.217394 6.348167 9.072769 4.959837 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741430 0.0622861 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2516990867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1151. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3071 367. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1151. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2536 2089. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000479 -0.000003120 -0.000002158 2 9 0.000000294 -0.000002310 -0.000000787 3 9 -0.000000137 0.000001427 -0.000000214 4 8 -0.000000190 0.000001389 0.000000545 5 7 0.000000176 -0.000001131 0.000002806 6 7 0.000000198 -0.000000270 -0.000001426 7 7 -0.000000292 0.000000390 0.000003788 8 7 -0.000000117 -0.000000977 0.000005141 9 7 -0.000000316 0.000002419 0.000000003 10 6 0.000000053 0.000000077 0.000000141 11 6 -0.000000002 -0.000000330 -0.000001668 12 6 0.000000079 -0.000001311 0.000001341 13 6 -0.000000024 0.000000460 -0.000000100 14 6 -0.000000008 0.000001076 -0.000002898 15 6 0.000000180 -0.000001102 -0.000001579 16 6 -0.000000033 -0.000000812 -0.000000272 17 6 -0.000000283 0.000001977 0.000000267 18 6 0.000000068 -0.000001184 -0.000001395 19 6 0.000000134 -0.000000459 -0.000000496 20 6 -0.000000370 0.000002330 0.000000319 21 6 0.000000075 -0.000001875 0.000003930 22 6 0.000000466 -0.000002846 -0.000001910 23 6 -0.000000083 0.000001167 -0.000000249 24 6 0.000000150 -0.000000475 -0.000001038 25 6 -0.000000146 0.000000187 0.000005189 26 6 0.000000124 -0.000001389 -0.000001302 27 6 -0.000000173 0.000001237 -0.000000766 28 6 0.000000038 -0.000000697 -0.000000728 29 6 -0.000000336 0.000001964 -0.000000555 30 6 -0.000000155 0.000001032 -0.000000565 31 6 0.000000025 0.000001849 -0.000000352 32 1 0.000000253 -0.000001363 -0.000002130 33 1 0.000000122 -0.000001487 0.000001447 34 1 0.000000266 -0.000002505 0.000000873 35 1 -0.000000147 0.000002080 -0.000002451 36 1 -0.000000076 0.000001593 -0.000002897 37 1 0.000000055 0.000000744 -0.000004089 38 1 -0.000000253 0.000001581 0.000001808 39 1 -0.000000336 0.000002942 0.000000654 40 1 0.000000197 -0.000001434 -0.000000833 41 1 -0.000000436 0.000003583 0.000000518 42 1 0.000000230 -0.000003028 0.000003461 43 1 0.000000547 -0.000003824 -0.000001976 44 1 -0.000000369 0.000001198 0.000006064 45 1 0.000000399 -0.000002650 -0.000001598 46 1 -0.000000180 0.000001948 -0.000000638 47 1 0.000000227 -0.000001357 -0.000001064 48 1 -0.000000378 0.000003285 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006064 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 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= -2.23D-11 DEPred=-5.34D-12 R= 4.17D+00 Trust test= 4.17D+00 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-3.43019422D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35241 0.64759 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 -0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 0.00000 2.73982 R9 2.53603 0.00000 -0.00000 0.00000 -0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 0.00000 -0.00000 2.06763 R22 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 -0.00000 0.00000 2.63013 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 -0.00000 0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 -0.00000 0.00000 1.56321 A2 1.86956 -0.00000 -0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 -0.00000 0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 0.00000 1.97257 A17 1.85445 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92019 0.00000 -0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 0.00000 -0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94532 0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 -0.00000 -0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 -0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 -0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 0.00000 -0.00000 0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 -0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 -0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 -0.00000 0.00000 -0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 0.00000 2.15830 A69 2.11003 0.00000 -0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 -0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 0.00000 2.09829 A75 2.09139 -0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80482 -0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 -0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13712 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00001 0.00000 0.00001 -0.92453 D31 1.24659 0.00000 0.00000 0.00000 0.00001 1.24660 D32 -2.98885 0.00000 0.00000 0.00000 0.00001 -2.98885 D33 -2.99464 0.00000 0.00000 0.00000 0.00001 -2.99463 D34 -0.82351 0.00000 0.00000 0.00000 0.00001 -0.82350 D35 1.22423 0.00000 0.00000 0.00000 0.00001 1.22424 D36 1.17166 0.00000 0.00000 0.00000 0.00001 1.17167 D37 -2.94039 -0.00000 0.00000 0.00000 0.00000 -2.94038 D38 -0.89265 0.00000 0.00000 0.00000 0.00000 -0.89264 D39 1.15748 -0.00000 -0.00000 -0.00000 -0.00000 1.15748 D40 -0.92715 0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 -0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 -0.00000 0.00000 -0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92717 0.00000 0.00001 0.00000 0.00001 1.92719 D64 -1.24576 0.00000 0.00001 0.00000 0.00001 -1.24574 D65 -2.17267 0.00000 0.00001 0.00000 0.00001 -2.17266 D66 0.93758 0.00000 0.00001 0.00000 0.00001 0.93760 D67 -0.11053 0.00000 0.00001 0.00000 0.00001 -0.11051 D68 2.99973 0.00000 0.00001 0.00000 0.00001 2.99974 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 -0.00000 0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12054 0.00000 0.00001 -0.00000 0.00001 -3.12053 D90 0.02137 0.00000 0.00001 -0.00000 0.00001 0.02138 D91 0.01994 0.00000 0.00001 -0.00000 0.00001 0.01995 D92 -3.12134 0.00000 0.00001 -0.00000 0.00001 -3.12133 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 0.00199 0.00000 0.00000 -0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 -0.00000 0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 -0.00000 0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 -0.00000 0.00000 -0.00000 3.13988 D112 -0.00100 0.00000 -0.00000 0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 -0.00000 0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.093890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713799 2.562423 2 9 0 -3.569247 -1.143957 1.731352 3 9 0 -7.010176 -1.112385 -1.438990 4 8 0 -0.873668 0.291263 -1.258021 5 7 0 -2.131459 2.040654 0.731689 6 7 0 1.550470 -1.017449 0.229470 7 7 0 -1.824190 2.743501 -0.380968 8 7 0 -3.485724 3.761327 0.752643 9 7 0 8.661930 0.927569 -1.671002 10 6 0 -1.561456 -0.209442 -0.138604 11 6 0 -0.886587 -1.561877 0.255932 12 6 0 -1.438695 0.801548 1.026232 13 6 0 -3.038262 -0.457415 -0.476343 14 6 0 -0.805195 -2.513047 -0.941185 15 6 0 0.478581 -1.382903 0.865903 16 6 0 -3.968997 -0.908059 0.461433 17 6 0 -3.519368 -0.241669 -1.770111 18 6 0 2.652343 -0.968161 1.054877 19 6 0 -5.304113 -1.135603 0.170114 20 6 0 -4.850934 -0.455911 -2.113842 21 6 0 -3.122949 2.659233 1.391455 22 6 0 2.404348 -1.315424 2.360717 23 6 0 -5.722302 -0.899857 -1.131287 24 6 0 3.949163 -0.565486 0.491105 25 6 0 -2.666634 3.762963 -0.324944 26 6 0 5.113452 -0.519680 1.274030 27 6 0 4.034986 -0.215424 -0.865041 28 6 0 6.325587 -0.136968 0.724160 29 6 0 5.242169 0.168904 -1.426831 30 6 0 6.397470 0.210543 -0.633507 31 6 0 7.645514 0.605722 -1.205344 32 1 0 -1.526745 -2.011922 1.020655 33 1 0 -0.380790 1.026748 1.183412 34 1 0 -1.859956 0.400829 1.948003 35 1 0 -0.152251 -2.099666 -1.711250 36 1 0 -1.796761 -2.677396 -1.370575 37 1 0 -0.403622 -3.479061 -0.624243 38 1 0 -1.072803 1.246454 -1.314454 39 1 0 -2.815692 0.097134 -2.521985 40 1 0 -5.988984 -1.484008 0.933929 41 1 0 -5.210756 -0.284929 -3.122152 42 1 0 -3.536276 2.282158 2.316575 43 1 0 3.087456 -1.360534 3.196787 44 1 0 -2.681027 4.529534 -1.087696 45 1 0 5.079866 -0.785928 2.325180 46 1 0 3.137078 -0.249164 -1.471464 47 1 0 7.218663 -0.105727 1.339034 48 1 0 5.296499 0.437583 -2.476495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753218 4.678896 0.000000 4 O 4.610607 4.273448 6.297596 0.000000 5 N 5.075409 3.634324 6.201240 2.932807 0.000000 6 N 2.562361 5.336961 8.722238 3.130783 4.812569 7 N 5.930091 4.755991 6.548414 2.772397 1.351449 8 N 7.155947 5.002666 6.401413 4.786121 2.189792 9 N 9.352613 12.863473 15.806017 9.565723 11.113467 10 C 3.861224 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369706 2.392979 3.841130 12 C 3.672115 2.970090 6.386068 2.407791 1.449849 13 C 5.017565 2.372172 4.139056 2.420126 2.919243 14 C 3.916351 4.081280 6.380554 2.822983 5.029282 15 C 1.749924 4.146204 7.840102 3.023651 4.307095 16 C 5.229513 1.352089 3.591953 3.738444 3.484895 17 C 6.259356 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260727 9.980203 4.400954 5.660581 19 C 6.536789 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958778 3.844343 6.111224 4.205505 1.342007 22 C 1.711966 6.009105 10.154421 5.140243 5.872865 23 C 7.497862 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641945 11.141431 5.201264 6.619956 25 C 7.072228 5.396381 6.623932 4.017220 2.090271 26 C 4.702261 8.717116 12.437610 6.550917 7.703128 27 C 4.977247 8.088745 11.096376 4.950358 6.757550 28 C 6.077373 9.996809 13.545229 7.479417 8.732910 29 C 6.294724 9.451919 12.319165 6.119390 7.907785 30 C 6.767010 10.332602 13.496811 7.298354 8.829253 31 C 8.191564 11.724181 14.757904 8.525146 10.069773 32 H 2.767124 2.330293 6.076762 3.305078 4.107621 33 H 3.270270 3.895954 7.443228 2.597010 2.072897 34 H 3.416081 2.314082 6.347150 3.356093 2.059650 35 H 4.385224 4.943759 6.933974 2.538189 5.198795 36 H 4.784490 3.887813 5.443679 3.110902 5.176054 37 H 3.821730 4.585054 7.064809 3.852007 5.940642 38 H 5.207866 4.606868 6.389994 0.977358 2.436844 39 H 6.469664 4.494334 4.497723 2.325242 3.851213 40 H 6.938359 2.570340 2.609920 5.841463 5.229210 41 H 8.360995 5.195092 2.599159 4.755766 5.453668 42 H 5.866375 3.475894 6.139640 4.881689 2.131596 43 H 2.446067 6.819538 11.113694 6.185811 6.699393 44 H 8.005360 6.397223 7.120125 4.610694 3.131567 45 H 4.432917 8.676863 12.666675 7.031659 7.907717 46 H 4.909960 7.485551 10.183957 4.052616 6.152612 47 H 6.775318 10.844853 14.532400 8.508120 9.612524 48 H 7.118627 9.940256 12.447211 6.291029 8.248445 6 7 8 9 10 6 N 0.000000 7 N 5.089765 0.000000 8 N 6.962303 2.254271 0.000000 9 N 7.613657 10.720099 12.707075 0.000000 10 C 3.236114 2.974499 4.501571 10.399936 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588689 2.428991 3.609082 10.455314 1.547260 13 C 4.676352 3.424753 4.416833 11.842292 1.535094 14 C 3.025955 5.383632 7.030083 10.099353 2.553951 15 C 1.299056 4.887192 6.495510 8.873633 2.558866 16 C 5.525422 4.317838 4.703352 12.940523 2.577666 17 C 5.504853 3.703321 4.731744 12.237686 2.548779 18 C 1.377625 5.989777 7.754693 6.865811 4.444789 19 C 6.855858 5.240325 5.256025 14.237161 3.867889 20 C 6.839913 4.732892 5.278791 13.590719 3.844864 21 C 6.058799 2.198944 1.324499 12.298808 3.606749 22 C 2.315191 6.470876 7.940545 7.774517 4.816368 23 C 7.399912 5.388164 5.502555 14.509890 4.332982 24 C 2.454883 6.711297 8.606234 5.395748 5.557897 25 C 6.398725 1.323689 1.353553 11.755326 4.127486 26 C 3.746161 7.843356 9.620015 4.833161 6.829800 27 C 2.830905 6.581756 8.659823 4.833696 5.643395 28 C 4.880749 8.714199 10.557430 3.511202 7.934422 29 C 4.216564 7.593143 9.686678 3.511404 6.934839 30 C 5.074062 8.606703 10.592781 2.591969 7.985350 31 C 6.468612 9.742945 11.734395 1.163411 9.304339 32 H 3.329294 4.966595 6.102445 10.940509 2.143366 33 H 2.969598 2.734581 4.159820 9.483054 2.160987 34 H 4.073803 3.303558 3.919815 11.139333 2.194416 35 H 2.799436 5.293515 7.178722 9.319633 2.834082 36 H 4.064421 5.510553 6.986974 11.066628 2.768378 37 H 3.256813 6.387290 7.988641 10.134018 3.502403 38 H 3.793484 1.917584 4.052118 9.746479 1.934177 39 H 5.279789 3.545461 4.959682 11.539048 2.710647 40 H 7.586653 6.078346 5.814870 15.074835 4.730523 41 H 7.581828 5.306063 5.861908 14.000979 4.714302 42 H 6.412363 3.228129 2.153226 12.904725 4.016951 43 H 3.359316 7.332646 8.684124 7.746325 5.836286 44 H 7.099966 2.103223 2.150471 11.915414 4.961059 45 H 4.111233 8.212557 9.824446 5.633537 7.107019 46 H 2.449646 5.895711 8.055569 5.652301 4.884088 47 H 5.847289 9.635855 11.396573 3.494430 8.904193 48 H 4.844801 7.772561 9.929856 3.495001 7.274333 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814835 4.491105 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457497 5.915105 4.280830 2.221027 19 C 4.438874 4.407601 2.451923 4.834522 5.829651 20 C 4.749215 4.804648 2.442783 4.687744 6.175916 21 C 4.910040 2.533988 3.634465 6.129085 5.439309 22 C 3.914219 4.586001 6.197345 4.757943 2.438770 23 C 5.074129 5.089101 2.797995 5.178462 6.532461 24 C 4.942932 5.584278 7.054908 5.333701 3.585189 25 C 5.644457 3.479007 4.239413 6.575182 6.147392 26 C 6.174396 6.688623 8.337752 6.626543 4.732203 27 C 5.224118 5.879824 7.088052 5.358379 4.123978 28 C 7.366482 7.826630 9.445928 7.698517 5.979959 29 C 6.587029 7.145048 8.358304 6.633199 5.509673 30 C 7.549176 8.031781 9.460650 7.706555 6.310352 31 C 8.923596 9.356342 10.761262 9.011713 7.720726 32 H 1.094141 2.814853 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150203 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133911 35 H 2.167550 4.191156 3.542745 1.090972 2.748348 36 H 2.172171 4.239804 2.696162 1.092973 3.443070 37 H 2.164153 4.703090 4.011676 1.093112 2.718951 38 H 3.222967 2.410525 2.732879 3.787452 3.751569 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147834 5.092878 3.427757 5.607731 6.468713 41 H 5.633869 5.711213 3.427796 5.397230 7.034108 42 H 5.103304 2.873507 3.943815 6.408261 5.626385 43 H 4.947948 5.465524 7.199439 5.796882 3.498535 44 H 6.490811 4.462057 5.036966 7.289593 6.982591 45 H 6.362581 6.833665 8.594210 6.948814 4.863917 46 H 4.571323 5.317911 6.258471 4.576885 3.717022 47 H 8.305936 8.710387 10.422273 8.681986 6.876317 48 H 7.049436 7.600290 8.617996 6.949393 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648152 6.826299 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782369 4.309046 6.828270 4.544219 4.997716 22 C 6.662789 7.301171 1.373794 8.015700 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925622 7.810051 1.470282 9.276377 9.178206 25 C 4.912533 4.341974 7.251134 5.585456 5.076438 26 C 9.126995 9.158038 2.511219 10.493981 10.524768 27 C 8.142667 7.608423 2.482822 9.441242 8.976465 28 C 10.326764 10.156548 3.780605 11.685639 11.535623 29 C 9.464194 8.777867 3.762844 10.745978 10.135735 30 C 10.483978 9.991998 4.273870 11.806140 11.364953 31 C 11.830746 11.211227 5.702409 13.138376 12.574325 32 H 2.737852 3.859107 4.307596 3.969869 4.826642 33 H 4.140044 4.492533 3.632640 5.471896 5.749118 34 H 2.893291 4.121992 4.799234 4.169380 5.116497 35 H 4.550607 3.846179 4.098476 5.568719 4.994161 36 H 3.347449 3.009945 5.347787 4.129451 3.849080 37 H 4.527763 4.636980 4.296857 5.489773 5.580047 38 H 4.022889 2.899623 4.939126 5.077610 4.220348 39 H 3.352806 1.084095 6.620288 3.867723 2.148173 40 H 2.152978 3.867071 8.657555 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715682 4.803228 7.103201 4.406090 5.371587 43 H 7.581585 8.340987 2.220599 8.923552 9.593705 44 H 5.798800 4.892125 7.953622 6.368394 5.533184 45 H 9.239610 9.540149 2.745860 10.611013 10.882767 46 H 7.393682 6.663146 2.671016 8.644898 8.016467 47 H 11.250674 11.179918 4.655730 12.619308 12.558669 48 H 9.812827 8.870167 4.630147 11.038678 10.193147 21 22 23 24 25 21 C 0.000000 22 C 6.876655 0.000000 23 C 5.078187 8.854898 0.000000 24 C 7.824590 2.538564 9.812298 0.000000 25 C 2.091044 7.662744 5.632866 7.947966 0.000000 26 C 8.829358 3.025449 11.106018 1.403794 9.023717 27 C 8.036881 3.778161 9.784887 1.403225 7.812232 28 C 9.876176 4.409443 12.213775 2.425971 9.857490 29 C 9.171678 4.960038 11.020400 2.426864 8.756745 30 C 10.036679 5.219097 12.180708 2.803780 9.740271 31 C 11.265880 6.624003 13.452537 4.232337 10.820521 32 H 4.950258 4.211220 4.844609 5.688424 6.038152 33 H 3.198082 3.824762 6.131997 4.665082 3.871317 34 H 2.646750 4.615209 5.107986 6.066480 4.137748 35 H 6.410846 4.871565 5.727248 4.901598 6.527969 36 H 6.153632 5.781594 4.315875 6.398567 6.582419 37 H 7.009738 4.634221 5.932768 5.355338 7.593267 38 H 3.677089 5.671039 5.124260 5.635895 3.138828 39 H 4.687619 7.285940 3.372894 7.435122 4.276390 40 H 5.058649 8.515408 2.162745 9.990322 6.336676 41 H 5.779245 9.439999 2.145544 9.850809 5.539166 42 H 1.081145 6.945183 5.176068 8.214209 3.150664 43 H 7.614912 1.080595 9.826306 2.948789 8.471267 44 H 3.136799 8.480337 6.223306 8.509480 1.081494 45 H 8.945789 2.727640 11.342265 2.165853 9.366100 46 H 7.472818 4.044677 8.889754 2.147374 7.148058 47 H 10.704984 5.068020 13.198549 3.408812 10.744984 48 H 9.528056 5.902219 11.180890 3.410001 8.893751 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520930 8.394569 33 H 5.708445 5.023767 6.822070 6.258349 7.064856 34 H 7.066116 6.560742 8.293982 7.866605 8.653640 35 H 6.255867 4.668982 7.193454 5.858931 7.028331 36 H 7.707186 6.350287 8.764372 7.592834 8.719454 37 H 6.542131 5.514576 7.633480 6.769546 7.737448 38 H 6.934640 5.331845 7.797819 6.407232 7.572436 39 H 8.812577 7.055137 9.703363 8.132260 9.405401 40 H 11.149425 10.262825 12.389801 11.595003 12.599706 41 H 11.223670 9.517516 12.161546 10.599232 11.882329 42 H 9.151776 8.583975 10.278342 9.774459 10.567587 43 H 2.916966 4.325222 4.253996 5.325393 5.300531 44 H 9.582599 8.226119 10.304279 9.050257 10.063751 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384806 3.251649 0.000000 34 H 10.016963 2.606218 1.778850 0.000000 35 H 8.269232 3.059450 4.266821 4.749617 0.000000 36 H 9.998136 2.496746 4.716832 4.526856 1.776020 37 H 9.044983 2.473780 4.854940 4.877592 1.774120 38 H 8.742511 4.034329 2.601248 3.460971 3.493048 39 H 10.555996 4.319699 4.530221 4.581098 3.546427 40 H 13.958617 4.494195 6.149632 4.650788 6.437659 41 H 13.028856 5.806658 6.602041 6.115929 5.556292 42 H 11.842584 4.914952 3.580113 2.546624 6.846561 43 H 6.634818 5.143026 4.667068 5.398032 5.927128 44 H 11.047515 6.969086 4.766396 5.189974 7.122487 45 H 4.580813 6.844864 5.865849 7.050658 6.737486 46 H 4.596481 5.573977 4.588214 6.089794 3.781738 47 H 2.676233 8.956401 7.684946 9.113110 8.222554 48 H 2.676185 8.049024 6.780386 8.413821 6.059052 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990472 4.822311 0.000000 39 H 3.172063 4.712609 2.411790 0.000000 40 H 4.930481 6.132243 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300607 42 H 6.420138 7.187043 4.508410 5.357727 4.702286 43 H 6.815461 5.592500 6.667492 8.347234 9.355081 44 H 7.266484 8.339002 3.662842 4.660631 7.154874 45 H 8.032699 6.783855 7.431881 9.306699 11.177760 46 H 5.499933 4.866886 4.470417 6.054667 9.518181 47 H 9.758757 8.563473 8.810097 10.753461 13.285545 48 H 7.825631 7.159770 6.524770 8.119460 11.945109 41 42 43 44 45 41 H 0.000000 42 H 6.242882 0.000000 43 H 10.485525 7.610376 0.000000 44 H 5.806685 4.167878 9.291130 0.000000 45 H 11.654240 9.146099 2.249348 10.006664 0.000000 46 H 8.509546 8.080253 4.798977 7.538804 4.298494 47 H 13.206996 11.060122 4.700283 11.197255 2.451451 48 H 10.551838 10.217333 6.348167 9.072692 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741425 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2522741912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3642 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3374 2809. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000432 -0.000003136 -0.000002090 2 9 0.000000304 -0.000002307 -0.000000778 3 9 -0.000000180 0.000001428 -0.000000239 4 8 -0.000000200 0.000001487 0.000000617 5 7 -0.000000041 -0.000001004 0.000003015 6 7 0.000000058 -0.000000243 -0.000001338 7 7 -0.000000116 0.000000355 0.000003732 8 7 -0.000000030 -0.000001178 0.000005267 9 7 -0.000000296 0.000002395 -0.000000001 10 6 -0.000000027 0.000000058 0.000000077 11 6 0.000000106 -0.000000385 -0.000001675 12 6 0.000000127 -0.000001368 0.000001302 13 6 -0.000000068 0.000000418 0.000000016 14 6 -0.000000029 0.000001098 -0.000002846 15 6 0.000000170 -0.000001061 -0.000001674 16 6 0.000000135 -0.000000759 -0.000000468 17 6 -0.000000220 0.000001999 0.000000369 18 6 0.000000209 -0.000001204 -0.000001494 19 6 0.000000082 -0.000000472 -0.000000504 20 6 -0.000000281 0.000002363 0.000000244 21 6 0.000000072 -0.000001853 0.000003807 22 6 0.000000396 -0.000002811 -0.000001827 23 6 -0.000000133 0.000001097 -0.000000127 24 6 0.000000098 -0.000000443 -0.000001180 25 6 -0.000000270 0.000000309 0.000005126 26 6 0.000000210 -0.000001354 -0.000001274 27 6 -0.000000102 0.000001208 -0.000000716 28 6 0.000000127 -0.000000631 -0.000000991 29 6 -0.000000223 0.000001954 -0.000000430 30 6 -0.000000127 0.000001023 -0.000000538 31 6 -0.000000185 0.000001812 -0.000000259 32 1 0.000000242 -0.000001342 -0.000002137 33 1 0.000000124 -0.000001490 0.000001433 34 1 0.000000265 -0.000002493 0.000000870 35 1 -0.000000160 0.000002068 -0.000002440 36 1 -0.000000079 0.000001578 -0.000002913 37 1 0.000000064 0.000000722 -0.000004104 38 1 -0.000000244 0.000001550 0.000001793 39 1 -0.000000377 0.000002954 0.000000646 40 1 0.000000202 -0.000001442 -0.000000839 41 1 -0.000000447 0.000003583 0.000000518 42 1 0.000000248 -0.000003023 0.000003401 43 1 0.000000524 -0.000003813 -0.000002005 44 1 -0.000000354 0.000001190 0.000006069 45 1 0.000000371 -0.000002653 -0.000001584 46 1 -0.000000204 0.000001919 -0.000000649 47 1 0.000000201 -0.000001346 -0.000001069 48 1 -0.000000373 0.000003244 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006069 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000017 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= -1.27D-11 DEPred=-1.09D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-7.64220231D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70089 0.29911 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 0.00000 -0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 -0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 0.00000 -0.00000 0.00000 -0.00000 2.55387 R8 2.73982 0.00000 -0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 0.00000 2.60333 R12 2.50141 0.00000 -0.00000 0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 0.00000 0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 0.00000 0.00000 1.86956 A3 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 0.00000 -0.00000 1.90851 A14 1.92571 0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 0.00000 1.94263 A16 1.97257 0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 0.00000 -0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 0.00000 1.90526 A27 2.14809 -0.00000 -0.00000 0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 0.00000 2.10608 A29 2.02901 0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 0.00000 0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11038 0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 0.00000 -0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 -0.00000 0.00000 -0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 -0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 -0.00000 0.00000 3.14047 D5 -2.80481 -0.00000 -0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 -0.00000 0.00000 0.00000 -0.72556 D7 1.39687 0.00000 -0.00000 0.00000 0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 -0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 -0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 -0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 -0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 -0.00000 -0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99463 -0.00000 -0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 -0.00000 -0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00000 -0.00000 -0.00000 1.22424 D36 1.17167 -0.00000 -0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 -0.00000 -0.00000 -0.00000 -2.94038 D38 -0.89264 -0.00000 -0.00000 -0.00000 -0.00000 -0.89265 D39 1.15748 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 -0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 0.00000 -0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 -0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 -0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 -0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 -0.00000 -0.00000 -0.00001 1.92718 D64 -1.24574 -0.00000 -0.00000 -0.00000 -0.00001 -1.24575 D65 -2.17266 -0.00000 -0.00000 -0.00000 -0.00001 -2.17267 D66 0.93760 -0.00000 -0.00000 -0.00000 -0.00001 0.93759 D67 -0.11051 -0.00000 -0.00000 -0.00000 -0.00001 -0.11052 D68 2.99974 -0.00000 -0.00000 -0.00000 -0.00001 2.99973 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12053 -0.00000 -0.00000 0.00000 0.00000 -3.12053 D90 0.02138 -0.00000 -0.00000 0.00000 -0.00000 0.02138 D91 0.01995 -0.00000 -0.00000 0.00000 -0.00000 0.01995 D92 -3.12133 -0.00000 -0.00000 0.00000 -0.00000 -3.12133 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 -0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 -0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 -0.00000 0.00000 0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 -0.00000 0.00000 -0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 -0.00000 0.00000 -0.00078 D117 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.505421D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713783 2.562426 2 9 0 -3.569249 -1.143963 1.731349 3 9 0 -7.010172 -1.112393 -1.439001 4 8 0 -0.873667 0.291273 -1.258015 5 7 0 -2.131469 2.040655 0.731696 6 7 0 1.550472 -1.017446 0.229471 7 7 0 -1.824198 2.743506 -0.380958 8 7 0 -3.485741 3.761322 0.752649 9 7 0 8.661938 0.927543 -1.671011 10 6 0 -1.561457 -0.209437 -0.138601 11 6 0 -0.886585 -1.561871 0.255934 12 6 0 -1.438702 0.801550 1.026237 13 6 0 -3.038261 -0.457414 -0.476343 14 6 0 -0.805191 -2.513040 -0.941184 15 6 0 0.478583 -1.382895 0.865905 16 6 0 -3.968997 -0.908063 0.461429 17 6 0 -3.519365 -0.241665 -1.770111 18 6 0 2.652345 -0.968155 1.054878 19 6 0 -5.304111 -1.135610 0.170107 20 6 0 -4.850930 -0.455910 -2.113846 21 6 0 -3.122964 2.659228 1.391459 22 6 0 2.404349 -1.315410 2.360719 23 6 0 -5.722298 -0.899862 -1.131294 24 6 0 3.949166 -0.565485 0.491103 25 6 0 -2.666646 3.762964 -0.324935 26 6 0 5.113455 -0.519677 1.274028 27 6 0 4.034991 -0.215432 -0.865045 28 6 0 6.325591 -0.136972 0.724157 29 6 0 5.242175 0.168890 -1.426836 30 6 0 6.397475 0.210531 -0.633512 31 6 0 7.645521 0.605702 -1.205352 32 1 0 -1.526743 -2.011919 1.020656 33 1 0 -0.380797 1.026753 1.183421 34 1 0 -1.859963 0.400829 1.948007 35 1 0 -0.152249 -2.099657 -1.711249 36 1 0 -1.796757 -2.677391 -1.370573 37 1 0 -0.403615 -3.479053 -0.624243 38 1 0 -1.072805 1.246463 -1.314446 39 1 0 -2.815689 0.097143 -2.521984 40 1 0 -5.988983 -1.484019 0.933919 41 1 0 -5.210750 -0.284927 -3.122156 42 1 0 -3.536294 2.282149 2.316577 43 1 0 3.087457 -1.360516 3.196790 44 1 0 -2.681040 4.529537 -1.087685 45 1 0 5.079867 -0.785919 2.325181 46 1 0 3.137083 -0.249173 -1.471468 47 1 0 7.218667 -0.105729 1.339031 48 1 0 5.296506 0.437562 -2.476502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610602 4.273448 6.297596 0.000000 5 N 5.075402 3.634324 6.201240 2.932807 0.000000 6 N 2.562361 5.336964 8.722238 3.130784 4.812577 7 N 5.930083 4.755992 6.548415 2.772397 1.351449 8 N 7.155941 5.002665 6.401409 4.786120 2.189792 9 N 9.352613 12.863481 15.806018 9.565729 11.113490 10 C 3.861221 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392979 3.841130 12 C 3.672109 2.970090 6.386068 2.407791 1.449849 13 C 5.017564 2.372172 4.139056 2.420126 2.919243 14 C 3.916354 4.081277 6.380550 2.822984 5.029282 15 C 1.749924 4.146206 7.840103 3.023649 4.307096 16 C 5.229514 1.352089 3.591953 3.738444 3.484895 17 C 6.259354 3.616193 3.612967 2.746995 3.659820 18 C 2.537978 6.260731 9.980203 4.400953 5.660588 19 C 6.536791 2.333944 2.345295 4.868713 4.524346 20 C 7.405308 4.111162 2.355570 4.136345 4.661053 21 C 5.958772 3.844342 6.111220 4.205504 1.342007 22 C 1.711966 6.009108 10.154422 5.140239 5.872864 23 C 7.497863 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641950 11.141431 5.201266 6.619968 25 C 7.072221 5.396381 6.623931 4.017220 2.090271 26 C 4.702261 8.717122 12.437611 6.550917 7.703138 27 C 4.977247 8.088751 11.096377 4.950363 6.757569 28 C 6.077373 9.996815 13.545230 7.479419 8.732925 29 C 6.294724 9.451926 12.319165 6.119396 7.907806 30 C 6.767011 10.332609 13.496812 7.298358 8.829272 31 C 8.191564 11.724188 14.757905 8.525151 10.069795 32 H 2.767125 2.330292 6.076764 3.305078 4.107620 33 H 3.270262 3.895954 7.443228 2.597010 2.072897 34 H 3.416076 2.314083 6.347150 3.356093 2.059650 35 H 4.385227 4.943755 6.933968 2.538190 5.198795 36 H 4.784493 3.887808 5.443674 3.110905 5.176053 37 H 3.821735 4.585051 7.064807 3.852008 5.940642 38 H 5.207860 4.606869 6.389995 0.977358 2.436844 39 H 6.469662 4.494334 4.497723 2.325243 3.851212 40 H 6.938362 2.570340 2.609920 5.841463 5.229210 41 H 8.360995 5.195092 2.599159 4.755767 5.453667 42 H 5.866371 3.475892 6.139635 4.881688 2.131596 43 H 2.446067 6.819541 11.113696 6.185806 6.699391 44 H 8.005352 6.397224 7.120125 4.610693 3.131567 45 H 4.432916 8.676868 12.666676 7.031657 7.907723 46 H 4.909960 7.485557 10.183957 4.052624 6.152632 47 H 6.775318 10.844859 14.532401 8.508121 9.612537 48 H 7.118628 9.940263 12.447212 6.291037 8.248469 6 7 8 9 10 6 N 0.000000 7 N 5.089772 0.000000 8 N 6.962311 2.254271 0.000000 9 N 7.613657 10.720122 12.707106 0.000000 10 C 3.236117 2.974499 4.501569 10.399943 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588696 2.428991 3.609082 10.455331 1.547260 13 C 4.676353 3.424753 4.416830 11.842297 1.535094 14 C 3.025952 5.383633 7.030081 10.099347 2.553951 15 C 1.299056 4.887192 6.495511 8.873634 2.558866 16 C 5.525424 4.317839 4.703350 12.940529 2.577666 17 C 5.504853 3.703321 4.731739 12.237689 2.548779 18 C 1.377625 5.989782 7.754701 6.865811 4.444791 19 C 6.855859 5.240326 5.256022 14.237165 3.867889 20 C 6.839913 4.732893 5.278786 13.590720 3.844864 21 C 6.058808 2.198944 1.324499 12.298836 3.606748 22 C 2.315191 6.470874 7.940546 7.774517 4.816367 23 C 7.399912 5.388165 5.502551 14.509892 4.332982 24 C 2.454883 6.711307 8.606248 5.395748 5.557900 25 C 6.398732 1.323689 1.353553 11.755355 4.127486 26 C 3.746161 7.843364 9.620029 4.833161 6.829803 27 C 2.830905 6.581774 8.659845 4.833696 5.643401 28 C 4.880749 8.714212 10.557450 3.511203 7.934426 29 C 4.216564 7.593164 9.686705 3.511404 6.934846 30 C 5.074062 8.606722 10.592806 2.591969 7.985356 31 C 6.468612 9.742967 11.734423 1.163411 9.304345 32 H 3.329294 4.966595 6.102443 10.940509 2.143366 33 H 2.969608 2.734580 4.159821 9.483074 2.160987 34 H 4.073811 3.303558 3.919815 11.139351 2.194416 35 H 2.799434 5.293516 7.178721 9.319627 2.834082 36 H 4.064419 5.510555 6.986971 11.066623 2.768379 37 H 3.256807 6.387291 7.988639 10.134006 3.502403 38 H 3.793487 1.917585 4.052118 9.746491 1.934177 39 H 5.279789 3.545460 4.959677 11.539049 2.710647 40 H 7.586654 6.078347 5.814868 15.074840 4.730523 41 H 7.581827 5.306064 5.861902 14.000978 4.714302 42 H 6.412373 3.228129 2.153226 12.904754 4.016949 43 H 3.359316 7.332642 8.684123 7.746325 5.836284 44 H 7.099972 2.103223 2.150471 11.915443 4.961059 45 H 4.111233 8.212560 9.824454 5.633537 7.107020 46 H 2.449647 5.895731 8.055592 5.652301 4.884095 47 H 5.847289 9.635866 11.396591 3.494430 8.904197 48 H 4.844802 7.772587 9.929887 3.495001 7.274341 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070550 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814832 4.491106 17 C 3.574819 3.638272 1.397084 3.634970 4.922862 18 C 3.676253 4.457503 5.915107 4.280828 2.221027 19 C 4.438874 4.407601 2.451923 4.834519 5.829652 20 C 4.749215 4.804647 2.442783 4.687742 6.175915 21 C 4.910039 2.533988 3.634462 6.129083 5.439311 22 C 3.914219 4.586001 6.197345 4.757944 2.438770 23 C 5.074128 5.089101 2.797995 5.178459 6.532462 24 C 4.942932 5.584288 7.054911 5.333697 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174396 6.688632 8.337754 6.626540 4.732203 27 C 5.224118 5.879839 7.088056 5.358373 4.123978 28 C 7.366482 7.826641 9.445931 7.698513 5.979959 29 C 6.587029 7.145064 8.358308 6.633192 5.509674 30 C 7.549176 8.031796 9.460654 7.706549 6.310352 31 C 8.923596 9.356358 10.761267 9.011707 7.720726 32 H 1.094141 2.814852 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577936 34 H 2.768170 1.089816 2.828858 4.236815 3.133913 35 H 2.167550 4.191157 3.542742 1.090972 2.748348 36 H 2.172171 4.239804 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787454 3.751567 39 H 3.767041 3.870679 2.131130 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607727 6.468714 41 H 5.633869 5.711213 3.427796 5.397229 7.034108 42 H 5.103302 2.873507 3.943811 6.408258 5.626387 43 H 4.947948 5.465523 7.199439 5.796883 3.498536 44 H 6.490811 4.462057 5.036966 7.289593 6.982591 45 H 6.362581 6.833670 8.594211 6.948813 4.863916 46 H 4.571324 5.317928 6.258475 4.576879 3.717023 47 H 8.305936 8.710398 10.422276 8.681983 6.876317 48 H 7.049437 7.600308 8.618002 6.949385 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648155 6.826299 0.000000 19 C 1.385344 2.783685 8.007250 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782366 4.309042 6.828278 4.544217 4.997711 22 C 6.662791 7.301170 1.373794 8.015702 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925626 7.810051 1.470282 9.276380 9.178206 25 C 4.912533 4.341972 7.251140 5.585456 5.076436 26 C 9.126998 9.158038 2.511219 10.493984 10.524767 27 C 8.142671 7.608425 2.482822 9.441245 8.976465 28 C 10.326768 10.156549 3.780605 11.685642 11.535623 29 C 9.464199 8.777869 3.762844 10.745981 10.135735 30 C 10.483983 9.992000 4.273870 11.806144 11.364953 31 C 11.830751 11.211229 5.702409 13.138380 12.574326 32 H 2.737853 3.859109 4.307596 3.969870 4.826644 33 H 4.140044 4.492532 3.632648 5.471896 5.749117 34 H 2.893292 4.121992 4.799241 4.169380 5.116497 35 H 4.550603 3.846176 4.098475 5.568714 4.994156 36 H 3.347444 3.009945 5.347786 4.129445 3.849079 37 H 4.527761 4.636980 4.296853 5.489770 5.580047 38 H 4.022890 2.899623 4.939126 5.077610 4.220349 39 H 3.352806 1.084095 6.620286 3.867723 2.148173 40 H 2.152978 3.867071 8.657557 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715678 4.803223 7.103211 4.406086 5.371582 43 H 7.581587 8.340985 2.220599 8.923554 9.593705 44 H 5.798800 4.892123 7.953627 6.368394 5.533183 45 H 9.239612 9.540148 2.745860 10.611015 10.882767 46 H 7.393686 6.663148 2.671016 8.644900 8.016467 47 H 11.250678 11.179919 4.655730 12.619311 12.558669 48 H 9.812833 8.870170 4.630147 11.038682 10.193148 21 22 23 24 25 21 C 0.000000 22 C 6.876657 0.000000 23 C 5.078183 8.854899 0.000000 24 C 7.824604 2.538564 9.812298 0.000000 25 C 2.091044 7.662742 5.632865 7.947979 0.000000 26 C 8.829372 3.025449 11.106019 1.403794 9.023728 27 C 8.036902 3.778161 9.784888 1.403225 7.812253 28 C 9.876194 4.409443 12.213776 2.425971 9.857506 29 C 9.171702 4.960038 11.020402 2.426864 8.756770 30 C 10.036702 5.219097 12.180709 2.803780 9.740293 31 C 11.265907 6.624003 13.452539 4.232337 10.820547 32 H 4.950255 4.211220 4.844610 5.688424 6.038151 33 H 3.198082 3.824762 6.131997 4.665095 3.871317 34 H 2.646750 4.615211 5.107986 6.066491 4.137748 35 H 6.410845 4.871566 5.727243 4.901595 6.527969 36 H 6.153629 5.781594 4.315871 6.398564 6.582419 37 H 7.009736 4.634222 5.932766 5.355331 7.593267 38 H 3.677089 5.671035 5.124260 5.635899 3.138828 39 H 4.687615 7.285938 3.372894 7.435122 4.276387 40 H 5.058647 8.515410 2.162745 9.990325 6.336676 41 H 5.779241 9.439998 2.145544 9.850808 5.539164 42 H 1.081145 6.945187 5.176063 8.214224 3.150664 43 H 7.614913 1.080595 9.826307 2.948789 8.471264 44 H 3.136799 8.480335 6.223305 8.509492 1.081494 45 H 8.945799 2.727640 11.342265 2.165852 9.366105 46 H 7.472839 4.044677 8.889755 2.147374 7.148081 47 H 10.705002 5.068020 13.198551 3.408812 10.744998 48 H 9.528084 5.902219 11.180891 3.410001 8.893781 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718333 2.452913 2.452740 1.428558 32 H 6.810521 6.141344 8.078519 7.520930 8.394569 33 H 5.708455 5.023785 6.822083 6.258369 7.064874 34 H 7.066126 6.560756 8.293994 7.866621 8.653655 35 H 6.255865 4.668976 7.193451 5.858925 7.028326 36 H 7.707184 6.350283 8.764369 7.592829 8.719449 37 H 6.542125 5.514565 7.633472 6.769534 7.737438 38 H 6.934642 5.331855 7.797824 6.407244 7.572444 39 H 8.812576 7.055137 9.703362 8.132261 9.405402 40 H 11.149428 10.262828 12.389805 11.595007 12.599710 41 H 11.223669 9.517516 12.161545 10.599231 11.882328 42 H 9.151791 8.583995 10.278361 9.774483 10.567611 43 H 2.916966 4.325222 4.253996 5.325393 5.300530 44 H 9.582609 8.226139 10.304294 9.050282 10.063773 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384825 3.251647 0.000000 34 H 10.016979 2.606217 1.778850 0.000000 35 H 8.269226 3.059450 4.266824 4.749618 0.000000 36 H 9.998131 2.496746 4.716833 4.526854 1.776020 37 H 9.044971 2.473781 4.854942 4.877592 1.774120 38 H 8.742521 4.034329 2.601247 3.460971 3.493049 39 H 10.555997 4.319701 4.530221 4.581098 3.546426 40 H 13.958621 4.494195 6.149632 4.650788 6.437654 41 H 13.028855 5.806660 6.602041 6.115929 5.556288 42 H 11.842611 4.914949 3.580114 2.546624 6.846559 43 H 6.634818 5.143027 4.667065 5.398033 5.927130 44 H 11.047542 6.969085 4.766396 5.189974 7.122487 45 H 4.580813 6.844863 5.865855 7.050665 6.737485 46 H 4.596481 5.573977 4.588235 6.089810 3.781731 47 H 2.676233 8.956401 7.684959 9.113121 8.222552 48 H 2.676185 8.049024 6.780409 8.413838 6.059044 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990475 4.822312 0.000000 39 H 3.172067 4.712610 2.411790 0.000000 40 H 4.930474 6.132239 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300607 42 H 6.420133 7.187040 4.508409 5.357723 4.702282 43 H 6.815462 5.592502 6.667487 8.347232 9.355084 44 H 7.266485 8.339002 3.662843 4.660629 7.154875 45 H 8.032698 6.783852 7.431880 9.306697 11.177764 46 H 5.499928 4.866873 4.470429 6.054669 9.518183 47 H 9.758754 8.563466 8.810101 10.753460 13.285549 48 H 7.825624 7.159756 6.524785 8.119462 11.945112 41 42 43 44 45 41 H 0.000000 42 H 6.242876 0.000000 43 H 10.485524 7.610378 0.000000 44 H 5.806683 4.167878 9.291125 0.000000 45 H 11.654239 9.146111 2.249347 10.006668 0.000000 46 H 8.509545 8.080274 4.798977 7.538827 4.298494 47 H 13.206995 11.060142 4.700282 11.197269 2.451451 48 H 10.551838 10.217360 6.348167 9.072723 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741427 0.0622863 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2520270140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2137 1088. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3374 2809. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000400 -0.000003151 -0.000002142 2 9 0.000000287 -0.000002300 -0.000000797 3 9 -0.000000250 0.000001425 -0.000000253 4 8 -0.000000181 0.000001467 0.000000600 5 7 -0.000000281 -0.000001058 0.000003370 6 7 -0.000000004 -0.000000241 -0.000001314 7 7 0.000000011 0.000000268 0.000003569 8 7 0.000000076 -0.000001352 0.000005354 9 7 -0.000000345 0.000002405 0.000000023 10 6 -0.000000099 -0.000000007 0.000000112 11 6 0.000000094 -0.000000342 -0.000001637 12 6 0.000000164 -0.000001410 0.000001270 13 6 -0.000000174 0.000000411 -0.000000033 14 6 -0.000000027 0.000001111 -0.000002854 15 6 0.000000209 -0.000001075 -0.000001675 16 6 0.000000206 -0.000000711 -0.000000561 17 6 -0.000000098 0.000001974 0.000000528 18 6 0.000000219 -0.000001182 -0.000001563 19 6 0.000000146 -0.000000470 -0.000000411 20 6 -0.000000259 0.000002382 0.000000176 21 6 0.000000158 -0.000001779 0.000003678 22 6 0.000000404 -0.000002841 -0.000001780 23 6 -0.000000147 0.000001095 -0.000000104 24 6 0.000000104 -0.000000438 -0.000001224 25 6 -0.000000457 0.000000554 0.000005140 26 6 0.000000174 -0.000001381 -0.000001256 27 6 -0.000000103 0.000001214 -0.000000719 28 6 0.000000129 -0.000000653 -0.000000888 29 6 -0.000000331 0.000001946 -0.000000453 30 6 -0.000000206 0.000001022 -0.000000548 31 6 0.000000014 0.000001853 -0.000000344 32 1 0.000000272 -0.000001340 -0.000002157 33 1 0.000000124 -0.000001475 0.000001436 34 1 0.000000285 -0.000002463 0.000000834 35 1 -0.000000168 0.000002055 -0.000002433 36 1 -0.000000060 0.000001578 -0.000002909 37 1 0.000000061 0.000000721 -0.000004108 38 1 -0.000000244 0.000001556 0.000001787 39 1 -0.000000392 0.000002939 0.000000631 40 1 0.000000182 -0.000001436 -0.000000842 41 1 -0.000000466 0.000003581 0.000000492 42 1 0.000000302 -0.000002986 0.000003320 43 1 0.000000551 -0.000003821 -0.000001974 44 1 -0.000000334 0.000001174 0.000006051 45 1 0.000000387 -0.000002661 -0.000001577 46 1 -0.000000189 0.000001925 -0.000000633 47 1 0.000000224 -0.000001347 -0.000001061 48 1 -0.000000364 0.000003266 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006051 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000046 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= 3.68D-11 DEPred=-2.51D-12 R=-1.47D+01 Trust test=-1.47D+01 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.97256489D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49136 0.50864 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 -0.00000 -0.00000 2.53602 R10 2.45486 -0.00000 0.00000 -0.00000 0.00000 2.45486 R11 2.60333 0.00000 -0.00000 0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 0.00000 -0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 -0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86956 0.00000 -0.00000 0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 -0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 -0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 0.00000 -0.00000 1.89620 A25 1.94532 0.00000 -0.00000 0.00000 -0.00000 1.94532 A26 1.90526 0.00000 -0.00000 0.00000 -0.00000 1.90526 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 -0.00000 0.00000 -0.00000 1.92655 A31 1.93087 0.00000 -0.00000 0.00000 -0.00000 1.93087 A32 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 0.00000 2.07776 A47 2.20549 -0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 -0.00000 0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 -0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 -0.00000 0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 -0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 -0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72556 -0.00000 -0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 -0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 -0.00000 0.00000 -0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 -0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 -0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 -0.00000 0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 0.00000 0.00000 -0.00000 0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 0.00000 0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00000 0.00000 -0.92453 D31 1.24660 0.00000 0.00000 0.00000 0.00000 1.24660 D32 -2.98885 0.00000 0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 0.00000 0.00000 -2.99463 D34 -0.82350 0.00000 0.00000 0.00000 0.00000 -0.82350 D35 1.22424 0.00000 0.00000 0.00000 0.00000 1.22424 D36 1.17167 0.00000 0.00000 0.00000 0.00000 1.17167 D37 -2.94038 0.00000 0.00000 0.00000 0.00000 -2.94038 D38 -0.89265 0.00000 0.00000 0.00000 0.00000 -0.89264 D39 1.15748 0.00000 -0.00000 0.00000 0.00000 1.15748 D40 -0.92715 0.00000 -0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 0.00000 0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 0.00000 0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 -0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 0.00000 0.00000 -3.05311 D47 1.13004 0.00000 -0.00000 0.00000 0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12786 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 -0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 -0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 D64 -1.24575 0.00000 0.00000 0.00000 0.00000 -1.24575 D65 -2.17267 0.00000 0.00000 0.00000 0.00000 -2.17266 D66 0.93759 0.00000 0.00000 0.00000 0.00000 0.93759 D67 -0.11052 0.00000 0.00000 0.00000 0.00000 -0.11052 D68 2.99973 0.00000 0.00000 0.00000 0.00000 2.99974 D69 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D71 3.13560 0.00000 -0.00000 0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 -0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 -0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 -0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 -0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D86 3.13867 0.00000 0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12053 -0.00000 -0.00000 -0.00000 -0.00000 -3.12053 D90 0.02138 0.00000 0.00000 -0.00000 -0.00000 0.02138 D91 0.01995 0.00000 0.00000 -0.00000 -0.00000 0.01994 D92 -3.12133 0.00000 0.00000 -0.00000 -0.00000 -3.12133 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 0.00199 0.00000 0.00000 -0.00000 0.00000 0.00199 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 0.00000 -0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 -0.00000 0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.783357D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713794 2.562423 2 9 0 -3.569246 -1.143958 1.731351 3 9 0 -7.010176 -1.112388 -1.438992 4 8 0 -0.873668 0.291267 -1.258021 5 7 0 -2.131463 2.040654 0.731691 6 7 0 1.550470 -1.017448 0.229470 7 7 0 -1.824194 2.743503 -0.380965 8 7 0 -3.485730 3.761325 0.752646 9 7 0 8.661935 0.927560 -1.671003 10 6 0 -1.561456 -0.209440 -0.138604 11 6 0 -0.886587 -1.561875 0.255932 12 6 0 -1.438697 0.801549 1.026232 13 6 0 -3.038262 -0.457414 -0.476343 14 6 0 -0.805193 -2.513044 -0.941186 15 6 0 0.478582 -1.382900 0.865903 16 6 0 -3.968997 -0.908060 0.461432 17 6 0 -3.519368 -0.241668 -1.770111 18 6 0 2.652343 -0.968159 1.054877 19 6 0 -5.304112 -1.135605 0.170113 20 6 0 -4.850934 -0.455911 -2.113843 21 6 0 -3.122953 2.659231 1.391457 22 6 0 2.404348 -1.315420 2.360717 23 6 0 -5.722301 -0.899859 -1.131288 24 6 0 3.949164 -0.565486 0.491104 25 6 0 -2.666640 3.762963 -0.324940 26 6 0 5.113452 -0.519678 1.274030 27 6 0 4.034989 -0.215428 -0.865043 28 6 0 6.325588 -0.136969 0.724160 29 6 0 5.242173 0.168898 -1.426832 30 6 0 6.397472 0.210538 -0.633508 31 6 0 7.645517 0.605715 -1.205345 32 1 0 -1.526744 -2.011921 1.020654 33 1 0 -0.380791 1.026750 1.183413 34 1 0 -1.859957 0.400829 1.948004 35 1 0 -0.152250 -2.099662 -1.711251 36 1 0 -1.796760 -2.677394 -1.370576 37 1 0 -0.403620 -3.479058 -0.624245 38 1 0 -1.072805 1.246457 -1.314453 39 1 0 -2.815693 0.097137 -2.521985 40 1 0 -5.988983 -1.484011 0.933927 41 1 0 -5.210755 -0.284929 -3.122152 42 1 0 -3.536280 2.282155 2.316577 43 1 0 3.087456 -1.360529 3.196788 44 1 0 -2.681035 4.529535 -1.087692 45 1 0 5.079865 -0.785924 2.325181 46 1 0 3.137081 -0.249168 -1.471466 47 1 0 7.218664 -0.105726 1.339035 48 1 0 5.296503 0.437574 -2.476497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753217 4.678896 0.000000 4 O 4.610606 4.273448 6.297596 0.000000 5 N 5.075406 3.634322 6.201240 2.932807 0.000000 6 N 2.562361 5.336961 8.722238 3.130784 4.812572 7 N 5.930089 4.755990 6.548413 2.772398 1.351449 8 N 7.155944 5.002663 6.401411 4.786121 2.189792 9 N 9.352613 12.863475 15.806020 9.565728 11.113476 10 C 3.861223 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672113 2.970090 6.386068 2.407791 1.449849 13 C 5.017564 2.372172 4.139056 2.420126 2.919243 14 C 3.916352 4.081280 6.380553 2.822983 5.029283 15 C 1.749924 4.146204 7.840102 3.023651 4.307095 16 C 5.229512 1.352089 3.591953 3.738443 3.484894 17 C 6.259355 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260727 9.980203 4.400955 5.660584 19 C 6.536788 2.333944 2.345295 4.868713 4.524345 20 C 7.405308 4.111162 2.355570 4.136345 4.661054 21 C 5.958775 3.844341 6.111223 4.205505 1.342007 22 C 1.711966 6.009104 10.154421 5.140243 5.872865 23 C 7.497861 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641946 11.141431 5.201266 6.619960 25 C 7.072226 5.396379 6.623931 4.017221 2.090271 26 C 4.702261 8.717117 12.437610 6.550918 7.703131 27 C 4.977247 8.088747 11.096378 4.950362 6.757558 28 C 6.077373 9.996810 13.545230 7.479420 8.732915 29 C 6.294724 9.451921 12.319167 6.119394 7.907793 30 C 6.767011 10.332604 13.496813 7.298357 8.829260 31 C 8.191564 11.724183 14.757907 8.525150 10.069782 32 H 2.767124 2.330293 6.076762 3.305078 4.107621 33 H 3.270269 3.895954 7.443229 2.597010 2.072897 34 H 3.416078 2.314082 6.347151 3.356093 2.059650 35 H 4.385225 4.943758 6.933973 2.538189 5.198795 36 H 4.784491 3.887813 5.443678 3.110902 5.176054 37 H 3.821731 4.585053 7.064809 3.852008 5.940642 38 H 5.207865 4.606868 6.389994 0.977358 2.436845 39 H 6.469664 4.494333 4.497723 2.325243 3.851213 40 H 6.938358 2.570340 2.609920 5.841463 5.229209 41 H 8.360994 5.195092 2.599159 4.755767 5.453668 42 H 5.866372 3.475892 6.139639 4.881689 2.131595 43 H 2.446067 6.819538 11.113694 6.185811 6.699393 44 H 8.005358 6.397222 7.120124 4.610694 3.131567 45 H 4.432916 8.676863 12.666675 7.031659 7.907718 46 H 4.909960 7.485554 10.183959 4.052621 6.152621 47 H 6.775318 10.844854 14.532401 8.508122 9.612528 48 H 7.118628 9.940259 12.447214 6.291034 8.248455 6 7 8 9 10 6 N 0.000000 7 N 5.089768 0.000000 8 N 6.962306 2.254271 0.000000 9 N 7.613657 10.720109 12.707087 0.000000 10 C 3.236115 2.974499 4.501570 10.399939 0.000000 11 C 2.497268 4.452081 5.944638 10.054085 1.562109 12 C 3.588690 2.428991 3.609082 10.455320 1.547260 13 C 4.676352 3.424752 4.416832 11.842295 1.535094 14 C 3.025954 5.383633 7.030082 10.099351 2.553951 15 C 1.299056 4.887193 6.495510 8.873634 2.558866 16 C 5.525422 4.317837 4.703350 12.940526 2.577666 17 C 5.504854 3.703321 4.731743 12.237690 2.548778 18 C 1.377625 5.989780 7.754696 6.865811 4.444790 19 C 6.855858 5.240324 5.256023 14.237163 3.867888 20 C 6.839914 4.732892 5.278790 13.590722 3.844864 21 C 6.058801 2.198944 1.324499 12.298818 3.606749 22 C 2.315191 6.470877 7.940545 7.774517 4.816368 23 C 7.399912 5.388164 5.502553 14.509893 4.332982 24 C 2.454883 6.711302 8.606239 5.395748 5.557898 25 C 6.398728 1.323689 1.353553 11.755339 4.127486 26 C 3.746161 7.843360 9.620019 4.833161 6.829801 27 C 2.830905 6.581765 8.659832 4.833696 5.643398 28 C 4.880749 8.714205 10.557437 3.511203 7.934424 29 C 4.216564 7.593153 9.686689 3.511404 6.934842 30 C 5.074062 8.606712 10.592790 2.591969 7.985353 31 C 6.468613 9.742955 11.734406 1.163411 9.304342 32 H 3.329294 4.966595 6.102444 10.940509 2.143366 33 H 2.969600 2.734580 4.159820 9.483060 2.160987 34 H 4.073804 3.303558 3.919815 11.139338 2.194416 35 H 2.799436 5.293516 7.178722 9.319632 2.834082 36 H 4.064421 5.510554 6.986973 11.066627 2.768378 37 H 3.256811 6.387290 7.988640 10.134015 3.502403 38 H 3.793486 1.917585 4.052119 9.746486 1.934177 39 H 5.279790 3.545461 4.959681 11.539051 2.710647 40 H 7.586653 6.078345 5.814867 15.074837 4.730523 41 H 7.581829 5.306063 5.861907 14.000982 4.714302 42 H 6.412365 3.228129 2.153225 12.904734 4.016951 43 H 3.359316 7.332647 8.684123 7.746325 5.836285 44 H 7.099969 2.103223 2.150471 11.915428 4.961059 45 H 4.111233 8.212559 9.824447 5.633537 7.107019 46 H 2.449647 5.895721 8.055580 5.652301 4.884092 47 H 5.847289 9.635860 11.396578 3.494430 8.904195 48 H 4.844802 7.772573 9.929870 3.495001 7.274337 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814835 4.491105 17 C 3.574819 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457499 5.915106 4.280829 2.221027 19 C 4.438874 4.407601 2.451923 4.834522 5.829651 20 C 4.749214 4.804648 2.442783 4.687744 6.175915 21 C 4.910040 2.533988 3.634464 6.129084 5.439309 22 C 3.914219 4.586000 6.197345 4.757943 2.438770 23 C 5.074128 5.089101 2.797995 5.178461 6.532461 24 C 4.942932 5.584280 7.054910 5.333700 3.585189 25 C 5.644458 3.479007 4.239412 6.575182 6.147392 26 C 6.174396 6.688625 8.337753 6.626542 4.732203 27 C 5.224118 5.879829 7.088055 5.358377 4.123978 28 C 7.366482 7.826633 9.445929 7.698516 5.979960 29 C 6.587029 7.145053 8.358307 6.633197 5.509674 30 C 7.549177 8.031785 9.460652 7.706553 6.310352 31 C 8.923596 9.356347 10.761265 9.011712 7.720727 32 H 1.094140 2.814853 2.634800 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150203 2.577935 34 H 2.768170 1.089816 2.828859 4.236815 3.133910 35 H 2.167550 4.191156 3.542745 1.090972 2.748348 36 H 2.172171 4.239805 2.696162 1.092973 3.443070 37 H 2.164153 4.703090 4.011676 1.093112 2.718951 38 H 3.222967 2.410525 2.732879 3.787453 3.751569 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147833 5.092878 3.427757 5.607730 6.468713 41 H 5.633869 5.711213 3.427796 5.397230 7.034108 42 H 5.103303 2.873507 3.943814 6.408260 5.626384 43 H 4.947948 5.465524 7.199439 5.796882 3.498536 44 H 6.490812 4.462058 5.036966 7.289593 6.982592 45 H 6.362581 6.833666 8.594210 6.948814 4.863917 46 H 4.571324 5.317917 6.258474 4.576883 3.717023 47 H 8.305936 8.710390 10.422275 8.681986 6.876317 48 H 7.049437 7.600296 8.618000 6.949390 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648153 6.826299 0.000000 19 C 1.385344 2.783685 8.007249 0.000000 20 C 2.759400 1.391805 8.161027 2.425656 0.000000 21 C 3.782367 4.309046 6.828272 4.544218 4.997715 22 C 6.662789 7.301171 1.373794 8.015700 8.567354 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925623 7.810052 1.470282 9.276378 9.178207 25 C 4.912532 4.341974 7.251138 5.585455 5.076437 26 C 9.126995 9.158038 2.511219 10.493982 10.524768 27 C 8.142669 7.608426 2.482822 9.441244 8.976467 28 C 10.326765 10.156550 3.780605 11.685640 11.535625 29 C 9.464197 8.777870 3.762844 10.745980 10.135737 30 C 10.483980 9.992001 4.273870 11.806142 11.364955 31 C 11.830748 11.211230 5.702409 13.138378 12.574328 32 H 2.737852 3.859107 4.307596 3.969869 4.826642 33 H 4.140044 4.492533 3.632642 5.471896 5.749118 34 H 2.893292 4.121993 4.799235 4.169380 5.116498 35 H 4.550607 3.846179 4.098476 5.568718 4.994160 36 H 3.347448 3.009944 5.347787 4.129450 3.849080 37 H 4.527763 4.636980 4.296856 5.489773 5.580047 38 H 4.022889 2.899623 4.939128 5.077609 4.220348 39 H 3.352806 1.084095 6.620288 3.867722 2.148173 40 H 2.152979 3.867071 8.657555 1.083442 3.411898 41 H 3.843479 2.165798 8.929877 3.401673 1.084156 42 H 3.715680 4.803227 7.103203 4.406089 5.371587 43 H 7.581585 8.340986 2.220599 8.923551 9.593705 44 H 5.798798 4.892124 7.953626 6.368392 5.533183 45 H 9.239609 9.540149 2.745860 10.611012 10.882767 46 H 7.393685 6.663149 2.671016 8.644900 8.016469 47 H 11.250675 11.179919 4.655730 12.619309 12.558670 48 H 9.812830 8.870171 4.630147 11.038681 10.193151 21 22 23 24 25 21 C 0.000000 22 C 6.876655 0.000000 23 C 5.078186 8.854898 0.000000 24 C 7.824594 2.538564 9.812299 0.000000 25 C 2.091044 7.662745 5.632865 7.947972 0.000000 26 C 8.829362 3.025449 11.106019 1.403795 9.023722 27 C 8.036889 3.778161 9.784889 1.403225 7.812243 28 C 9.876181 4.409443 12.213776 2.425971 9.857497 29 C 9.171687 4.960038 11.020403 2.426864 8.756757 30 C 10.036687 5.219097 12.180710 2.803780 9.740281 31 C 11.265890 6.624003 13.452539 4.232337 10.820533 32 H 4.950257 4.211220 4.844609 5.688424 6.038151 33 H 3.198082 3.824763 6.131997 4.665085 3.871317 34 H 2.646750 4.615207 5.107987 6.066482 4.137748 35 H 6.410846 4.871565 5.727247 4.901597 6.527970 36 H 6.153632 5.781594 4.315874 6.398566 6.582419 37 H 7.009737 4.634221 5.932768 5.355336 7.593267 38 H 3.677090 5.671039 5.124260 5.635898 3.138829 39 H 4.687619 7.285940 3.372894 7.435124 4.276390 40 H 5.058648 8.515407 2.162745 9.990323 6.336675 41 H 5.779245 9.439998 2.145544 9.850810 5.539165 42 H 1.081145 6.945182 5.176067 8.214212 3.150664 43 H 7.614912 1.080595 9.826306 2.948789 8.471267 44 H 3.136799 8.480338 6.223304 8.509487 1.081494 45 H 8.945790 2.727640 11.342264 2.165853 9.366102 46 H 7.472827 4.044677 8.889757 2.147374 7.148070 47 H 10.704989 5.068020 13.198550 3.408812 10.744990 48 H 9.528068 5.902219 11.180893 3.410001 8.893765 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718333 2.452913 2.452740 1.428558 32 H 6.810521 6.141345 8.078520 7.520930 8.394569 33 H 5.708447 5.023773 6.822073 6.258355 7.064861 34 H 7.066117 6.560746 8.293983 7.866610 8.653643 35 H 6.255867 4.668980 7.193454 5.858929 7.028330 36 H 7.707186 6.350286 8.764372 7.592833 8.719453 37 H 6.542129 5.514572 7.633478 6.769542 7.737445 38 H 6.934642 5.331851 7.797823 6.407239 7.572441 39 H 8.812578 7.055139 9.703365 8.132263 9.405404 40 H 11.149425 10.262826 12.389802 11.595005 12.599707 41 H 11.223671 9.517519 12.161548 10.599235 11.882331 42 H 9.151778 8.583982 10.278346 9.774467 10.567594 43 H 2.916966 4.325222 4.253996 5.325393 5.300531 44 H 9.582605 8.226130 10.304287 9.050270 10.063762 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384812 3.251649 0.000000 34 H 10.016967 2.606218 1.778850 0.000000 35 H 8.269231 3.059450 4.266821 4.749617 0.000000 36 H 9.998135 2.496746 4.716832 4.526856 1.776020 37 H 9.044979 2.473780 4.854941 4.877592 1.774120 38 H 8.742517 4.034329 2.601248 3.460971 3.493048 39 H 10.555999 4.319699 4.530221 4.581098 3.546427 40 H 13.958619 4.494194 6.149632 4.650788 6.437659 41 H 13.028858 5.806658 6.602041 6.115930 5.556292 42 H 11.842592 4.914951 3.580113 2.546624 6.846560 43 H 6.634818 5.143026 4.667068 5.398031 5.927129 44 H 11.047529 6.969085 4.766396 5.189974 7.122488 45 H 4.580813 6.844863 5.865850 7.050657 6.737486 46 H 4.596482 5.573977 4.588222 6.089799 3.781735 47 H 2.676233 8.956401 7.684949 9.113111 8.222554 48 H 2.676185 8.049024 6.780394 8.413826 6.059049 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990472 4.822311 0.000000 39 H 3.172063 4.712609 2.411790 0.000000 40 H 4.930480 6.132242 6.056358 4.951074 0.000000 41 H 4.521866 6.288923 4.768181 2.498500 4.300607 42 H 6.420137 7.187042 4.508410 5.357727 4.702284 43 H 6.815461 5.592500 6.667492 8.347234 9.355081 44 H 7.266484 8.339002 3.662843 4.660631 7.154872 45 H 8.032699 6.783855 7.431882 9.306700 11.177760 46 H 5.499931 4.866881 4.470424 6.054671 9.518183 47 H 9.758757 8.563471 8.810100 10.753462 13.285546 48 H 7.825629 7.159765 6.524778 8.119464 11.945111 41 42 43 44 45 41 H 0.000000 42 H 6.242882 0.000000 43 H 10.485525 7.610374 0.000000 44 H 5.806684 4.167878 9.291130 0.000000 45 H 11.654240 9.146100 2.249347 10.006666 0.000000 46 H 8.509549 8.080261 4.798977 7.538817 4.298494 47 H 13.206997 11.060126 4.700282 11.197263 2.451451 48 H 10.551842 10.217343 6.348167 9.072708 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741427 0.0622863 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2521717038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2414 906. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000482 -0.000003130 -0.000002069 2 9 0.000000313 -0.000002321 -0.000000739 3 9 -0.000000099 0.000001439 -0.000000216 4 8 -0.000000192 0.000001490 0.000000593 5 7 0.000000176 -0.000001014 0.000002693 6 7 0.000000134 -0.000000239 -0.000001386 7 7 -0.000000272 0.000000426 0.000003824 8 7 -0.000000140 -0.000000952 0.000005165 9 7 -0.000000247 0.000002422 -0.000000023 10 6 0.000000040 0.000000136 0.000000074 11 6 0.000000108 -0.000000395 -0.000001696 12 6 0.000000093 -0.000001316 0.000001325 13 6 0.000000034 0.000000436 0.000000016 14 6 -0.000000027 0.000001086 -0.000002855 15 6 0.000000187 -0.000001060 -0.000001645 16 6 0.000000029 -0.000000803 -0.000000337 17 6 -0.000000346 0.000002007 0.000000198 18 6 0.000000171 -0.000001217 -0.000001394 19 6 0.000000025 -0.000000469 -0.000000566 20 6 -0.000000315 0.000002340 0.000000313 21 6 0.000000047 -0.000001910 0.000003914 22 6 0.000000399 -0.000002808 -0.000001896 23 6 -0.000000103 0.000001123 -0.000000193 24 6 0.000000094 -0.000000464 -0.000001102 25 6 -0.000000085 0.000000081 0.000005148 26 6 0.000000223 -0.000001357 -0.000001280 27 6 -0.000000122 0.000001222 -0.000000744 28 6 0.000000102 -0.000000621 -0.000001031 29 6 -0.000000128 0.000001974 -0.000000432 30 6 -0.000000046 0.000001046 -0.000000565 31 6 -0.000000360 0.000001745 -0.000000185 32 1 0.000000213 -0.000001354 -0.000002118 33 1 0.000000123 -0.000001513 0.000001428 34 1 0.000000251 -0.000002528 0.000000916 35 1 -0.000000149 0.000002080 -0.000002449 36 1 -0.000000097 0.000001579 -0.000002916 37 1 0.000000062 0.000000727 -0.000004095 38 1 -0.000000254 0.000001532 0.000001821 39 1 -0.000000365 0.000002955 0.000000650 40 1 0.000000212 -0.000001439 -0.000000834 41 1 -0.000000426 0.000003579 0.000000549 42 1 0.000000185 -0.000003063 0.000003523 43 1 0.000000502 -0.000003813 -0.000002025 44 1 -0.000000370 0.000001200 0.000006081 45 1 0.000000369 -0.000002652 -0.000001596 46 1 -0.000000218 0.000001921 -0.000000657 47 1 0.000000178 -0.000001353 -0.000001071 48 1 -0.000000389 0.000003246 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001643 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 0.000000029 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -4.14D-11 DEPred=-2.78D-12 R= 1.49D+01 Trust test= 1.49D+01 RLast= 1.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-7.08722813D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621608D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53602 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 0.00000 0.00000 0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92019 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80482 -0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72556 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00000 -0.00000 -3.11946 D13 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13712 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24659 D32 -2.98885 -0.00000 0.00000 -0.00001 -0.00001 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00001 -0.00001 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82351 D35 1.22424 -0.00000 0.00000 -0.00001 -0.00001 1.22423 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00001 1.17166 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89264 -0.00000 0.00000 -0.00001 -0.00001 -0.89265 D39 1.15748 -0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92715 -0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01310 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92718 -0.00000 0.00000 -0.00001 -0.00001 1.92717 D64 -1.24575 -0.00000 0.00000 -0.00001 -0.00001 -1.24576 D65 -2.17266 -0.00000 0.00000 -0.00001 -0.00001 -2.17268 D66 0.93759 -0.00000 0.00000 -0.00001 -0.00001 0.93758 D67 -0.11052 -0.00000 0.00000 -0.00001 -0.00001 -0.11053 D68 2.99974 -0.00000 0.00000 -0.00001 -0.00001 2.99972 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14053 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12053 0.00000 0.00000 -0.00002 -0.00002 -3.12055 D90 0.02138 -0.00000 0.00000 -0.00002 -0.00002 0.02136 D91 0.01994 -0.00000 0.00000 -0.00002 -0.00002 0.01992 D92 -3.12133 -0.00000 0.00000 -0.00002 -0.00002 -3.12135 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13989 D112 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.419714D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713766 2.562427 2 9 0 -3.569251 -1.143975 1.731342 3 9 0 -7.010167 -1.112398 -1.439015 4 8 0 -0.873667 0.291287 -1.258007 5 7 0 -2.131480 2.040654 0.731710 6 7 0 1.550475 -1.017442 0.229468 7 7 0 -1.824208 2.743513 -0.380939 8 7 0 -3.485761 3.761315 0.752666 9 7 0 8.661950 0.927509 -1.671021 10 6 0 -1.561458 -0.209431 -0.138597 11 6 0 -0.886583 -1.561865 0.255932 12 6 0 -1.438709 0.801551 1.026246 13 6 0 -3.038261 -0.457411 -0.476344 14 6 0 -0.805186 -2.513029 -0.941190 15 6 0 0.478585 -1.382887 0.865903 16 6 0 -3.968997 -0.908069 0.461423 17 6 0 -3.519363 -0.241656 -1.770112 18 6 0 2.652347 -0.968147 1.054876 19 6 0 -5.304110 -1.135619 0.170097 20 6 0 -4.850926 -0.455904 -2.113851 21 6 0 -3.122981 2.659219 1.391472 22 6 0 2.404350 -1.315395 2.360719 23 6 0 -5.722295 -0.899865 -1.131304 24 6 0 3.949170 -0.565484 0.491100 25 6 0 -2.666662 3.762967 -0.324914 26 6 0 5.113452 -0.519648 1.274032 27 6 0 4.035002 -0.215466 -0.865057 28 6 0 6.325591 -0.136952 0.724159 29 6 0 5.242189 0.168846 -1.426850 30 6 0 6.397483 0.210514 -0.633519 31 6 0 7.645531 0.605676 -1.205360 32 1 0 -1.526739 -2.011917 1.020653 33 1 0 -0.380806 1.026757 1.183433 34 1 0 -1.859971 0.400823 1.948013 35 1 0 -0.152246 -2.099641 -1.711253 36 1 0 -1.796752 -2.677382 -1.370579 37 1 0 -0.403607 -3.479042 -0.624252 38 1 0 -1.072808 1.246477 -1.314434 39 1 0 -2.815687 0.097159 -2.521981 40 1 0 -5.988982 -1.484035 0.933905 41 1 0 -5.210745 -0.284916 -3.122161 42 1 0 -3.536313 2.282133 2.316586 43 1 0 3.087458 -1.360499 3.196790 44 1 0 -2.681056 4.529544 -1.087660 45 1 0 5.079859 -0.785860 2.325192 46 1 0 3.137099 -0.249228 -1.471485 47 1 0 7.218662 -0.105687 1.339039 48 1 0 5.296526 0.437490 -2.476522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753221 4.678896 0.000000 4 O 4.610595 4.273448 6.297597 0.000000 5 N 5.075391 3.634325 6.201239 2.932807 0.000000 6 N 2.562361 5.336968 8.722238 3.130785 4.812587 7 N 5.930072 4.755993 6.548415 2.772398 1.351449 8 N 7.155930 5.002664 6.401405 4.786119 2.189792 9 N 9.352613 12.863491 15.806021 9.565739 11.113521 10 C 3.861216 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392979 3.841130 12 C 3.672099 2.970091 6.386067 2.407791 1.449849 13 C 5.017562 2.372172 4.139056 2.420126 2.919242 14 C 3.916359 4.081273 6.380547 2.822986 5.029283 15 C 1.749924 4.146208 7.840103 3.023646 4.307097 16 C 5.229513 1.352089 3.591953 3.738444 3.484895 17 C 6.259352 3.616193 3.612967 2.746996 3.659819 18 C 2.537978 6.260735 9.980204 4.400952 5.660594 19 C 6.536791 2.333944 2.345295 4.868713 4.524345 20 C 7.405307 4.111162 2.355570 4.136345 4.661052 21 C 5.958762 3.844341 6.111217 4.205503 1.342007 22 C 1.711966 6.009110 10.154423 5.140233 5.872861 23 C 7.497863 3.590255 1.341071 4.994406 5.001142 24 C 3.979085 7.641956 11.141432 5.201268 6.619982 25 C 7.072209 5.396382 6.623929 4.017220 2.090271 26 C 4.702261 8.717124 12.437609 6.550911 7.703137 27 C 4.977248 8.088763 11.096381 4.950378 6.757607 28 C 6.077373 9.996819 13.545230 7.479417 8.732931 29 C 6.294724 9.451939 12.319170 6.119411 7.907847 30 C 6.767010 10.332618 13.496814 7.298365 8.829297 31 C 8.191564 11.724198 14.757908 8.525160 10.069824 32 H 2.767126 2.330291 6.076766 3.305078 4.107619 33 H 3.270249 3.895955 7.443228 2.597010 2.072897 34 H 3.416068 2.314084 6.347150 3.356093 2.059650 35 H 4.385231 4.943752 6.933963 2.538191 5.198796 36 H 4.784496 3.887801 5.443670 3.110909 5.176053 37 H 3.821744 4.585047 7.064805 3.852010 5.940642 38 H 5.207851 4.606869 6.389996 0.977358 2.436844 39 H 6.469659 4.494334 4.497723 2.325243 3.851210 40 H 6.938363 2.570340 2.609920 5.841463 5.229210 41 H 8.360994 5.195092 2.599159 4.755767 5.453665 42 H 5.866362 3.475890 6.139629 4.881687 2.131596 43 H 2.446067 6.819544 11.113697 6.185800 6.699387 44 H 8.005340 6.397225 7.120124 4.610694 3.131567 45 H 4.432915 8.676865 12.666673 7.031645 7.907704 46 H 4.909961 7.485573 10.183964 4.052651 6.152687 47 H 6.775318 10.844861 14.532399 8.508116 9.612533 48 H 7.118628 9.940279 12.447219 6.291060 8.248525 6 7 8 9 10 6 N 0.000000 7 N 5.089781 0.000000 8 N 6.962322 2.254271 0.000000 9 N 7.613657 10.720154 12.707148 0.000000 10 C 3.236121 2.974500 4.501569 10.399953 0.000000 11 C 2.497268 4.452081 5.944637 10.054085 1.562109 12 C 3.588706 2.428991 3.609082 10.455354 1.547260 13 C 4.676355 3.424754 4.416828 11.842305 1.535094 14 C 3.025948 5.383635 7.030080 10.099338 2.553951 15 C 1.299056 4.887192 6.495512 8.873634 2.558866 16 C 5.525426 4.317840 4.703348 12.940537 2.577666 17 C 5.504854 3.703321 4.731736 12.237694 2.548779 18 C 1.377625 5.989786 7.754709 6.865811 4.444792 19 C 6.855861 5.240327 5.256020 14.237172 3.867889 20 C 6.839913 4.732893 5.278781 13.590724 3.844864 21 C 6.058818 2.198944 1.324499 12.298873 3.606747 22 C 2.315191 6.470868 7.940543 7.774516 4.816365 23 C 7.399913 5.388165 5.502547 14.509897 4.332982 24 C 2.454884 6.711319 8.606265 5.395748 5.557905 25 C 6.398741 1.323689 1.353553 11.755394 4.127486 26 C 3.746161 7.843360 9.620028 4.833160 6.829801 27 C 2.830906 6.581814 8.659890 4.833696 5.643416 28 C 4.880749 8.714215 10.557458 3.511202 7.934427 29 C 4.216565 7.593208 9.686755 3.511404 6.934861 30 C 5.074063 8.606747 10.592838 2.591969 7.985364 31 C 6.468613 9.742996 11.734461 1.163411 9.304355 32 H 3.329294 4.966595 6.102441 10.940508 2.143366 33 H 2.969621 2.734579 4.159821 9.483101 2.160987 34 H 4.073821 3.303558 3.919815 11.139373 2.194416 35 H 2.799430 5.293518 7.178720 9.319620 2.834081 36 H 4.064416 5.510557 6.986969 11.066615 2.768379 37 H 3.256800 6.387292 7.988638 10.133990 3.502403 38 H 3.793491 1.917585 4.052118 9.746508 1.934177 39 H 5.279789 3.545459 4.959673 11.539054 2.710647 40 H 7.586656 6.078349 5.814866 15.074847 4.730523 41 H 7.581827 5.306063 5.861897 14.000980 4.714302 42 H 6.412384 3.228129 2.153226 12.904791 4.016948 43 H 3.359316 7.332634 8.684119 7.746324 5.836281 44 H 7.099981 2.103223 2.150471 11.915484 4.961059 45 H 4.111233 8.212537 9.824432 5.633536 7.107011 46 H 2.449647 5.895792 8.055655 5.652301 4.884119 47 H 5.847289 9.635859 11.396588 3.494430 8.904194 48 H 4.844802 7.772648 9.929956 3.495001 7.274362 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531156 3.906225 3.070549 0.000000 15 C 1.505916 2.910927 3.876382 2.488147 0.000000 16 C 3.157681 3.105508 1.395984 3.814829 4.491107 17 C 3.574820 3.638272 1.397084 3.634969 4.922862 18 C 3.676253 4.457510 5.915108 4.280826 2.221027 19 C 4.438874 4.407601 2.451923 4.834515 5.829653 20 C 4.749215 4.804647 2.442783 4.687741 6.175915 21 C 4.910038 2.533987 3.634460 6.129081 5.439313 22 C 3.914219 4.585998 6.197344 4.757946 2.438770 23 C 5.074129 5.089101 2.797995 5.178456 6.532462 24 C 4.942932 5.584300 7.054914 5.333693 3.585189 25 C 5.644457 3.479006 4.239411 6.575182 6.147392 26 C 6.174396 6.688631 8.337753 6.626542 4.732203 27 C 5.224118 5.879870 7.088066 5.358360 4.123978 28 C 7.366482 7.826647 9.445931 7.698513 5.979960 29 C 6.587030 7.145096 8.358319 6.633179 5.509674 30 C 7.549177 8.031815 9.460660 7.706542 6.310352 31 C 8.923596 9.356380 10.761274 9.011699 7.720727 32 H 1.094141 2.814850 2.634803 2.149553 2.107356 33 H 2.795896 1.092971 3.466941 4.150206 2.577938 34 H 2.768170 1.089816 2.828858 4.236815 3.133916 35 H 2.167550 4.191158 3.542739 1.090972 2.748348 36 H 2.172171 4.239804 2.696158 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787455 3.751565 39 H 3.767042 3.870679 2.131131 3.654326 4.951820 40 H 5.147833 5.092879 3.427757 5.607722 6.468716 41 H 5.633870 5.711212 3.427796 5.397228 7.034108 42 H 5.103301 2.873507 3.943807 6.408255 5.626389 43 H 4.947948 5.465520 7.199438 5.796885 3.498535 44 H 6.490812 4.462057 5.036965 7.289594 6.982591 45 H 6.362581 6.833656 8.594204 6.948821 4.863916 46 H 4.571324 5.317972 6.258491 4.576857 3.717024 47 H 8.305936 8.710396 10.422274 8.681986 6.876317 48 H 7.049437 7.600350 8.618017 6.949367 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648157 6.826298 0.000000 19 C 1.385344 2.783685 8.007252 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782364 4.309038 6.828286 4.544214 4.997707 22 C 6.662792 7.301168 1.373794 8.015704 8.567353 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925630 7.810052 1.470282 9.276383 9.178206 25 C 4.912533 4.341970 7.251146 5.585455 5.076433 26 C 9.126998 9.158034 2.511219 10.493984 10.524764 27 C 8.142681 7.608432 2.482822 9.441252 8.976471 28 C 10.326770 10.156548 3.780605 11.685643 11.535622 29 C 9.464210 8.777877 3.762844 10.745990 10.135742 30 C 10.483990 9.992004 4.273870 11.806149 11.364956 31 C 11.830758 11.211234 5.702409 13.138386 12.574329 32 H 2.737854 3.859112 4.307596 3.969871 4.826647 33 H 4.140044 4.492532 3.632656 5.471896 5.749117 34 H 2.893292 4.121992 4.799249 4.169380 5.116496 35 H 4.550599 3.846173 4.098474 5.568709 4.994152 36 H 3.347439 3.009946 5.347784 4.129440 3.849078 37 H 4.527758 4.636981 4.296850 5.489768 5.580046 38 H 4.022890 2.899623 4.939126 5.077611 4.220349 39 H 3.352806 1.084095 6.620285 3.867723 2.148173 40 H 2.152978 3.867071 8.657560 1.083442 3.411898 41 H 3.843479 2.165798 8.929874 3.401673 1.084156 42 H 3.715674 4.803218 7.103221 4.406081 5.371576 43 H 7.581588 8.340983 2.220599 8.923556 9.593703 44 H 5.798800 4.892122 7.953631 6.368394 5.533181 45 H 9.239608 9.540141 2.745859 10.611012 10.882760 46 H 7.393701 6.663162 2.671016 8.644912 8.016477 47 H 11.250678 11.179915 4.655730 12.619311 12.558665 48 H 9.812847 8.870183 4.630148 11.038693 10.193158 21 22 23 24 25 21 C 0.000000 22 C 6.876655 0.000000 23 C 5.078180 8.854900 0.000000 24 C 7.824621 2.538564 9.812300 0.000000 25 C 2.091044 7.662737 5.632864 7.947993 0.000000 26 C 8.829373 3.025448 11.106018 1.403795 9.023724 27 C 8.036944 3.778161 9.784894 1.403225 7.812297 28 C 9.876203 4.409442 12.213776 2.425971 9.857511 29 C 9.171748 4.960038 11.020408 2.426864 8.756820 30 C 10.036732 5.219096 12.180713 2.803780 9.740323 31 C 11.265941 6.624002 13.452543 4.232337 10.820582 32 H 4.950253 4.211221 4.844613 5.688424 6.038150 33 H 3.198083 3.824758 6.131997 4.665109 3.871316 34 H 2.646750 4.615210 5.107986 6.066503 4.137748 35 H 6.410844 4.871569 5.727238 4.901592 6.527970 36 H 6.153626 5.781596 4.315867 6.398561 6.582420 37 H 7.009735 4.634225 5.932765 5.355324 7.593267 38 H 3.677088 5.671028 5.124261 5.635904 3.138828 39 H 4.687611 7.285935 3.372894 7.435122 4.276384 40 H 5.058645 8.515413 2.162745 9.990329 6.336676 41 H 5.779236 9.439996 2.145544 9.850807 5.539161 42 H 1.081145 6.945187 5.176058 8.214242 3.150664 43 H 7.614910 1.080595 9.826308 2.948789 8.471257 44 H 3.136799 8.480329 6.223304 8.509506 1.081494 45 H 8.945780 2.727639 11.342261 2.165853 9.366081 46 H 7.472897 4.044678 8.889765 2.147375 7.148145 47 H 10.705001 5.068019 13.198549 3.408812 10.744992 48 H 9.528145 5.902219 11.180901 3.410001 8.893850 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141344 8.078519 7.520929 8.394568 33 H 5.708455 5.023823 6.822090 6.258407 7.064897 34 H 7.066127 6.560784 8.294001 7.866651 8.653674 35 H 6.255868 4.668963 7.193452 5.858912 7.028320 36 H 7.707186 6.350271 8.764369 7.592817 8.719444 37 H 6.542128 5.514542 7.633471 6.769510 7.737424 38 H 6.934636 5.331880 7.797823 6.407270 7.572458 39 H 8.812572 7.055145 9.703360 8.132270 9.405405 40 H 11.149430 10.262836 12.389807 11.595015 12.599716 41 H 11.223665 9.517520 12.161542 10.599236 11.882329 42 H 9.151794 8.584036 10.278372 9.774527 10.567641 43 H 2.916965 4.325222 4.253995 5.325393 5.300530 44 H 9.582604 8.226185 10.304298 9.050334 10.063803 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146667 3.397595 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384851 3.251646 0.000000 34 H 10.017000 2.606215 1.778850 0.000000 35 H 8.269219 3.059450 4.266827 4.749619 0.000000 36 H 9.998124 2.496746 4.716834 4.526853 1.776020 37 H 9.044956 2.473781 4.854943 4.877591 1.774119 38 H 8.742537 4.034329 2.601247 3.460971 3.493051 39 H 10.556001 4.319704 4.530220 4.581097 3.546424 40 H 13.958628 4.494196 6.149633 4.650789 6.437649 41 H 13.028856 5.806663 6.602040 6.115929 5.556285 42 H 11.842645 4.914946 3.580115 2.546624 6.846557 43 H 6.634817 5.143027 4.667060 5.398032 5.927132 44 H 11.047578 6.969085 4.766396 5.189973 7.122488 45 H 4.580813 6.844864 5.865838 7.050654 6.737494 46 H 4.596481 5.573976 4.588288 6.089848 3.781707 47 H 2.676233 8.956401 7.684957 9.113122 8.222556 48 H 2.676185 8.049023 6.780458 8.413876 6.059025 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990478 4.822313 0.000000 39 H 3.172071 4.712612 2.411789 0.000000 40 H 4.930468 6.132236 6.056360 4.951074 0.000000 41 H 4.521867 6.288923 4.768182 2.498499 4.300606 42 H 6.420128 7.187038 4.508409 5.357719 4.702278 43 H 6.815464 5.592506 6.667479 8.347228 9.355088 44 H 7.266486 8.339003 3.662843 4.660627 7.154875 45 H 8.032705 6.783867 7.431862 9.306688 11.177762 46 H 5.499910 4.866837 4.470472 6.054683 9.518194 47 H 9.758757 8.563470 8.810093 10.753454 13.285550 48 H 7.825608 7.159724 6.524823 8.119476 11.945123 41 42 43 44 45 41 H 0.000000 42 H 6.242871 0.000000 43 H 10.485523 7.610378 0.000000 44 H 5.806681 4.167878 9.291117 0.000000 45 H 11.654232 9.146095 2.249345 10.006641 0.000000 46 H 8.509553 8.080328 4.798977 7.538893 4.298494 47 H 13.206990 11.060143 4.700281 11.197261 2.451451 48 H 10.551846 10.217418 6.348167 9.072797 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741430 0.0622861 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2516799828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3021 262. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 3 cycles NFock= 3 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 0.000000386 -0.000003128 -0.000002160 2 9 0.000000274 -0.000002285 -0.000000878 3 9 -0.000000220 0.000001419 -0.000000238 4 8 -0.000000201 0.000001456 0.000000590 5 7 0.000000100 -0.000001097 0.000002939 6 7 0.000000033 -0.000000242 -0.000001321 7 7 -0.000000204 0.000000313 0.000003776 8 7 0.000000029 -0.000001077 0.000005109 9 7 -0.000000259 0.000002430 -0.000000017 10 6 -0.000000006 0.000000022 0.000000083 11 6 0.000000116 -0.000000353 -0.000001618 12 6 0.000000095 -0.000001316 0.000001314 13 6 -0.000000116 0.000000433 -0.000000066 14 6 -0.000000024 0.000001084 -0.000002861 15 6 0.000000211 -0.000001096 -0.000001634 16 6 0.000000167 -0.000000788 -0.000000292 17 6 -0.000000200 0.000001983 0.000000386 18 6 0.000000175 -0.000001185 -0.000001527 19 6 0.000000129 -0.000000466 -0.000000453 20 6 -0.000000302 0.000002357 0.000000243 21 6 0.000000078 -0.000001828 0.000003816 22 6 0.000000427 -0.000002839 -0.000001832 23 6 -0.000000105 0.000001139 -0.000000212 24 6 0.000000112 -0.000000454 -0.000001143 25 6 -0.000000354 0.000000336 0.000005251 26 6 0.000000220 -0.000001368 -0.000001264 27 6 -0.000000105 0.000001231 -0.000000781 28 6 0.000000109 -0.000000644 -0.000000975 29 6 -0.000000216 0.000001965 -0.000000419 30 6 -0.000000055 0.000001059 -0.000000592 31 6 -0.000000290 0.000001761 -0.000000206 32 1 0.000000247 -0.000001343 -0.000002153 33 1 0.000000123 -0.000001482 0.000001442 34 1 0.000000261 -0.000002500 0.000000872 35 1 -0.000000156 0.000002073 -0.000002444 36 1 -0.000000081 0.000001582 -0.000002911 37 1 0.000000059 0.000000731 -0.000004101 38 1 -0.000000247 0.000001556 0.000001791 39 1 -0.000000366 0.000002939 0.000000646 40 1 0.000000182 -0.000001440 -0.000000830 41 1 -0.000000447 0.000003580 0.000000516 42 1 0.000000239 -0.000003034 0.000003448 43 1 0.000000551 -0.000003823 -0.000001975 44 1 -0.000000350 0.000001168 0.000006075 45 1 0.000000381 -0.000002663 -0.000001588 46 1 -0.000000205 0.000001934 -0.000000631 47 1 0.000000198 -0.000001359 -0.000001060 48 1 -0.000000393 0.000003262 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001643 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 0.000000027 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= 5.46D-11 DEPred=-2.42D-12 R=-2.26D+01 Trust test=-2.26D+01 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.41292027D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16165 0.83835 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 -0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 -0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 -0.00000 0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 0.00000 2.73982 R9 2.53603 0.00000 -0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 0.00000 2.45486 R11 2.60333 0.00000 -0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 0.00000 2.50141 R13 2.50294 0.00000 -0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 -0.00000 2.55784 R15 2.19853 0.00000 -0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 0.00000 -0.00000 2.06763 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 -0.00000 0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 -0.00000 0.00000 2.63013 R31 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 -0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 -0.00000 0.00000 1.56321 A2 1.86956 0.00000 -0.00000 0.00000 -0.00000 1.86956 A3 2.09797 0.00000 -0.00000 0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 -0.00000 0.00000 2.27454 A6 1.95681 0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 -0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 0.00000 -0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 -0.00000 0.00000 1.85446 A18 1.92019 0.00000 -0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 -0.00000 0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 -0.00000 0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 -0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 0.00000 -0.00000 1.89620 A25 1.94532 0.00000 -0.00000 0.00000 -0.00000 1.94532 A26 1.90526 0.00000 0.00000 0.00000 0.00000 1.90526 A27 2.14809 -0.00000 -0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 -0.00000 0.00000 2.02901 A30 1.92655 0.00000 -0.00000 0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 -0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 0.00000 1.89615 A35 1.89052 0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 -0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 -0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 A44 2.09188 0.00000 -0.00000 0.00000 0.00000 2.09188 A45 1.99993 -0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 -0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 -0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 -0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 -0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 -0.00000 0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 -0.00000 0.00000 2.10529 A59 2.25477 0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 -0.00000 0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 0.00000 -0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 0.00000 2.07161 A66 2.00193 0.00000 -0.00000 0.00000 -0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 -0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 -0.00000 0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 0.00000 -0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 0.00000 2.09843 A77 2.09337 0.00000 -0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 0.00000 2.09963 A80 2.09306 0.00000 -0.00000 0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 0.00000 -0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 0.00000 -0.00000 0.00000 -0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 -0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 -0.00000 0.00000 0.00000 -0.72556 D7 1.39687 0.00000 -0.00000 0.00000 0.00000 1.39687 D8 3.11396 0.00000 0.00000 -0.00000 0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 -0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 -0.00000 0.00000 1.10597 D12 -3.11946 0.00000 0.00000 -0.00000 0.00000 -3.11946 D13 2.12778 0.00000 0.00000 -0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 -0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 -0.00000 0.00000 -0.01047 D16 -0.00372 -0.00000 0.00000 -0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 -0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 -0.00000 0.00000 -0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13712 0.00000 0.00000 -0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 -0.00000 0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 -0.00000 0.00000 -0.92454 D31 1.24659 0.00000 0.00001 -0.00000 0.00000 1.24659 D32 -2.98885 0.00000 0.00000 -0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 -0.00000 0.00000 -2.99464 D34 -0.82351 0.00000 0.00001 -0.00000 0.00000 -0.82351 D35 1.22423 0.00000 0.00000 -0.00000 0.00000 1.22423 D36 1.17166 0.00000 0.00000 -0.00000 0.00000 1.17167 D37 -2.94039 0.00000 0.00000 -0.00000 0.00000 -2.94039 D38 -0.89265 0.00000 0.00000 -0.00000 0.00000 -0.89265 D39 1.15748 -0.00000 -0.00000 -0.00000 -0.00000 1.15748 D40 -0.92715 0.00000 -0.00000 -0.00000 -0.00000 -0.92715 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 -0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 -0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 -0.00000 0.00000 1.12353 D51 -2.01310 0.00000 0.00000 -0.00000 0.00000 -2.01309 D52 -0.98933 -0.00000 0.00000 -0.00000 0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 0.00000 2.15723 D54 1.12785 0.00000 0.00000 -0.00000 0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 0.00000 -0.97541 D56 -3.06325 0.00000 0.00000 -0.00000 0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 -0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 -0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 -0.00000 0.00000 -1.02574 D63 1.92717 0.00000 0.00001 -0.00001 0.00001 1.92718 D64 -1.24576 0.00000 0.00001 -0.00001 0.00001 -1.24575 D65 -2.17268 0.00000 0.00001 -0.00001 0.00001 -2.17267 D66 0.93758 0.00000 0.00001 -0.00001 0.00001 0.93759 D67 -0.11053 0.00000 0.00001 -0.00001 0.00001 -0.11052 D68 2.99972 0.00000 0.00001 -0.00001 0.00001 2.99973 D69 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 -0.00000 0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 0.00000 0.00000 -0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 -0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 -0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 -0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14053 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 0.00000 0.00000 -0.00185 D89 -3.12055 0.00000 0.00002 0.00000 0.00002 -3.12053 D90 0.02136 0.00000 0.00002 0.00000 0.00002 0.02138 D91 0.01992 0.00000 0.00002 0.00000 0.00002 0.01994 D92 -3.12135 0.00000 0.00002 0.00000 0.00002 -3.12133 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D102 0.00198 0.00000 0.00000 -0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 -0.00000 0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13989 0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.654972D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713776 2.562428 2 9 0 -3.569250 -1.143967 1.731347 3 9 0 -7.010169 -1.112396 -1.439007 4 8 0 -0.873667 0.291277 -1.258012 5 7 0 -2.131473 2.040655 0.731699 6 7 0 1.550473 -1.017444 0.229471 7 7 0 -1.824201 2.743508 -0.380953 8 7 0 -3.485748 3.761320 0.752651 9 7 0 8.661941 0.927533 -1.671015 10 6 0 -1.561457 -0.209435 -0.138599 11 6 0 -0.886585 -1.561869 0.255935 12 6 0 -1.438704 0.801551 1.026240 13 6 0 -3.038261 -0.457413 -0.476343 14 6 0 -0.805189 -2.513037 -0.941184 15 6 0 0.478584 -1.382891 0.865906 16 6 0 -3.968997 -0.908065 0.461427 17 6 0 -3.519364 -0.241663 -1.770112 18 6 0 2.652346 -0.968152 1.054878 19 6 0 -5.304111 -1.135613 0.170103 20 6 0 -4.850928 -0.455909 -2.113848 21 6 0 -3.122970 2.659226 1.391461 22 6 0 2.404350 -1.315404 2.360720 23 6 0 -5.722297 -0.899864 -1.131298 24 6 0 3.949167 -0.565485 0.491102 25 6 0 -2.666651 3.762965 -0.324930 26 6 0 5.113456 -0.519675 1.274028 27 6 0 4.034993 -0.215436 -0.865047 28 6 0 6.325592 -0.136973 0.724155 29 6 0 5.242177 0.168883 -1.426839 30 6 0 6.397477 0.210525 -0.633515 31 6 0 7.645523 0.605694 -1.205355 32 1 0 -1.526741 -2.011917 1.020657 33 1 0 -0.380801 1.026755 1.183425 34 1 0 -1.859967 0.400828 1.948009 35 1 0 -0.152248 -2.099653 -1.711248 36 1 0 -1.796756 -2.677389 -1.370573 37 1 0 -0.403613 -3.479049 -0.624243 38 1 0 -1.072805 1.246467 -1.314442 39 1 0 -2.815688 0.097147 -2.521983 40 1 0 -5.988983 -1.484025 0.933914 41 1 0 -5.210747 -0.284925 -3.122159 42 1 0 -3.536302 2.282145 2.316578 43 1 0 3.087458 -1.360509 3.196791 44 1 0 -2.681044 4.529539 -1.087679 45 1 0 5.079868 -0.785914 2.325181 46 1 0 3.137085 -0.249178 -1.471470 47 1 0 7.218668 -0.105728 1.339030 48 1 0 5.296509 0.437552 -2.476505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610599 4.273448 6.297597 0.000000 5 N 5.075399 3.634324 6.201240 2.932806 0.000000 6 N 2.562361 5.336965 8.722237 3.130784 4.812581 7 N 5.930080 4.755993 6.548416 2.772398 1.351449 8 N 7.155938 5.002665 6.401408 4.786119 2.189792 9 N 9.352613 12.863484 15.806018 9.565731 11.113499 10 C 3.861220 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392979 3.841130 12 C 3.672106 2.970091 6.386067 2.407791 1.449849 13 C 5.017564 2.372172 4.139056 2.420126 2.919242 14 C 3.916355 4.081275 6.380549 2.822985 5.029282 15 C 1.749924 4.146207 7.840103 3.023648 4.307096 16 C 5.229514 1.352089 3.591953 3.738444 3.484895 17 C 6.259354 3.616193 3.612967 2.746996 3.659820 18 C 2.537978 6.260732 9.980204 4.400952 5.660591 19 C 6.536792 2.333944 2.345295 4.868713 4.524346 20 C 7.405308 4.111162 2.355570 4.136345 4.661053 21 C 5.958770 3.844342 6.111219 4.205503 1.342007 22 C 1.711966 6.009109 10.154423 5.140237 5.872864 23 C 7.497864 3.590255 1.341071 4.994406 5.001143 24 C 3.979085 7.641952 11.141431 5.201266 6.619973 25 C 7.072217 5.396382 6.623931 4.017220 2.090271 26 C 4.702261 8.717124 12.437611 6.550916 7.703142 27 C 4.977247 8.088753 11.096376 4.950365 6.757577 28 C 6.077373 9.996818 13.545230 7.479419 8.732930 29 C 6.294724 9.451929 12.319165 6.119398 7.907815 30 C 6.767010 10.332612 13.496812 7.298360 8.829280 31 C 8.191564 11.724191 14.757905 8.525153 10.069804 32 H 2.767125 2.330292 6.076764 3.305078 4.107620 33 H 3.270258 3.895954 7.443228 2.597010 2.072897 34 H 3.416075 2.314083 6.347150 3.356093 2.059650 35 H 4.385228 4.943754 6.933966 2.538191 5.198796 36 H 4.784494 3.887805 5.443672 3.110907 5.176053 37 H 3.821738 4.585049 7.064806 3.852009 5.940642 38 H 5.207857 4.606869 6.389996 0.977358 2.436844 39 H 6.469662 4.494334 4.497723 2.325243 3.851211 40 H 6.938363 2.570340 2.609920 5.841463 5.229211 41 H 8.360995 5.195092 2.599159 4.755767 5.453666 42 H 5.866370 3.475891 6.139632 4.881687 2.131596 43 H 2.446067 6.819543 11.113697 6.185804 6.699390 44 H 8.005348 6.397225 7.120126 4.610693 3.131567 45 H 4.432916 8.676870 12.666677 7.031656 7.907725 46 H 4.909960 7.485560 10.183956 4.052627 6.152641 47 H 6.775318 10.844862 14.532401 8.508121 9.612542 48 H 7.118628 9.940266 12.447211 6.291040 8.248480 6 7 8 9 10 6 N 0.000000 7 N 5.089774 0.000000 8 N 6.962315 2.254271 0.000000 9 N 7.613657 10.720131 12.707119 0.000000 10 C 3.236118 2.974500 4.501569 10.399946 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588700 2.428991 3.609082 10.455339 1.547260 13 C 4.676354 3.424754 4.416830 11.842299 1.535094 14 C 3.025950 5.383634 7.030081 10.099344 2.553951 15 C 1.299056 4.887192 6.495511 8.873633 2.558866 16 C 5.525424 4.317840 4.703350 12.940531 2.577666 17 C 5.504853 3.703322 4.731738 12.237689 2.548779 18 C 1.377625 5.989783 7.754704 6.865810 4.444791 19 C 6.855859 5.240327 5.256022 14.237166 3.867889 20 C 6.839912 4.732893 5.278784 13.590719 3.844864 21 C 6.058811 2.198944 1.324499 12.298848 3.606747 22 C 2.315191 6.470872 7.940546 7.774516 4.816366 23 C 7.399912 5.388166 5.502550 14.509892 4.332982 24 C 2.454883 6.711311 8.606254 5.395748 5.557902 25 C 6.398735 1.323689 1.353553 11.755366 4.127486 26 C 3.746161 7.843367 9.620034 4.833160 6.829804 27 C 2.830905 6.581781 8.659854 4.833696 5.643404 28 C 4.880749 8.714216 10.557457 3.511202 7.934428 29 C 4.216564 7.593173 9.686716 3.511404 6.934849 30 C 5.074062 8.606729 10.592816 2.591969 7.985358 31 C 6.468612 9.742975 11.734435 1.163411 9.304348 32 H 3.329294 4.966595 6.102442 10.940508 2.143366 33 H 2.969612 2.734579 4.159821 9.483083 2.160987 34 H 4.073815 3.303558 3.919815 11.139358 2.194416 35 H 2.799433 5.293517 7.178721 9.319625 2.834081 36 H 4.064418 5.510557 6.986970 11.066620 2.768379 37 H 3.256805 6.387291 7.988639 10.134001 3.502403 38 H 3.793488 1.917585 4.052117 9.746494 1.934177 39 H 5.279789 3.545460 4.959675 11.539049 2.710647 40 H 7.586655 6.078349 5.814867 15.074841 4.730523 41 H 7.581827 5.306064 5.861900 14.000977 4.714302 42 H 6.412377 3.228129 2.153226 12.904766 4.016949 43 H 3.359316 7.332639 8.684123 7.746325 5.836283 44 H 7.099975 2.103223 2.150471 11.915454 4.961059 45 H 4.111233 8.212560 9.824457 5.633536 7.107020 46 H 2.449647 5.895740 8.055602 5.652301 4.884099 47 H 5.847289 9.635869 11.396598 3.494429 8.904198 48 H 4.844802 7.772598 9.929900 3.495001 7.274345 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531156 3.906225 3.070550 0.000000 15 C 1.505916 2.910926 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814831 4.491107 17 C 3.574819 3.638272 1.397084 3.634970 4.922862 18 C 3.676253 4.457506 5.915107 4.280827 2.221027 19 C 4.438874 4.407601 2.451923 4.834517 5.829652 20 C 4.749215 4.804647 2.442783 4.687742 6.175915 21 C 4.910039 2.533988 3.634461 6.129082 5.439312 22 C 3.914219 4.586001 6.197345 4.757944 2.438770 23 C 5.074128 5.089101 2.797995 5.178457 6.532462 24 C 4.942932 5.584292 7.054911 5.333695 3.585189 25 C 5.644457 3.479006 4.239412 6.575182 6.147392 26 C 6.174396 6.688635 8.337755 6.626539 4.732203 27 C 5.224118 5.879846 7.088057 5.358370 4.123978 28 C 7.366482 7.826646 9.445931 7.698512 5.979959 29 C 6.587029 7.145072 8.358310 6.633189 5.509674 30 C 7.549176 8.031802 9.460655 7.706547 6.310352 31 C 8.923596 9.356365 10.761268 9.011704 7.720726 32 H 1.094141 2.814851 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150205 2.577937 34 H 2.768170 1.089816 2.828858 4.236815 3.133915 35 H 2.167550 4.191157 3.542741 1.090972 2.748348 36 H 2.172171 4.239804 2.696159 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787455 3.751566 39 H 3.767041 3.870679 2.131130 3.654325 4.951820 40 H 5.147833 5.092879 3.427757 5.607724 6.468715 41 H 5.633869 5.711213 3.427796 5.397228 7.034108 42 H 5.103302 2.873507 3.943809 6.408257 5.626388 43 H 4.947948 5.465523 7.199439 5.796883 3.498536 44 H 6.490811 4.462057 5.036966 7.289593 6.982591 45 H 6.362581 6.833672 8.594211 6.948812 4.863916 46 H 4.571324 5.317935 6.258477 4.576875 3.717023 47 H 8.305936 8.710402 10.422277 8.681982 6.876317 48 H 7.049436 7.600317 8.618004 6.949382 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648156 6.826298 0.000000 19 C 1.385344 2.783685 8.007251 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782366 4.309040 6.828282 4.544216 4.997709 22 C 6.662792 7.301169 1.373794 8.015703 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925627 7.810051 1.470282 9.276381 9.178205 25 C 4.912533 4.341972 7.251142 5.585456 5.076435 26 C 9.126999 9.158037 2.511219 10.493985 10.524767 27 C 8.142673 7.608425 2.482822 9.441246 8.976465 28 C 10.326770 10.156549 3.780605 11.685643 11.535623 29 C 9.464201 8.777869 3.762844 10.745982 10.135735 30 C 10.483985 9.992000 4.273870 11.806145 11.364953 31 C 11.830753 11.211229 5.702409 13.138381 12.574325 32 H 2.737853 3.859110 4.307596 3.969870 4.826645 33 H 4.140044 4.492532 3.632651 5.471896 5.749117 34 H 2.893292 4.121992 4.799245 4.169380 5.116497 35 H 4.550601 3.846175 4.098474 5.568712 4.994154 36 H 3.347441 3.009945 5.347785 4.129443 3.849078 37 H 4.527760 4.636981 4.296852 5.489769 5.580046 38 H 4.022890 2.899623 4.939126 5.077611 4.220349 39 H 3.352806 1.084095 6.620286 3.867723 2.148173 40 H 2.152978 3.867071 8.657558 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715676 4.803220 7.103216 4.406084 5.371579 43 H 7.581588 8.340985 2.220599 8.923555 9.593704 44 H 5.798801 4.892123 7.953628 6.368395 5.533183 45 H 9.239613 9.540148 2.745860 10.611016 10.882766 46 H 7.393688 6.663149 2.671016 8.644901 8.016467 47 H 11.250680 11.179918 4.655730 12.619313 12.558669 48 H 9.812835 8.870171 4.630147 11.038683 10.193148 21 22 23 24 25 21 C 0.000000 22 C 6.876657 0.000000 23 C 5.078182 8.854900 0.000000 24 C 7.824611 2.538564 9.812299 0.000000 25 C 2.091044 7.662741 5.632865 7.947983 0.000000 26 C 8.829378 3.025449 11.106020 1.403795 9.023732 27 C 8.036911 3.778161 9.784888 1.403225 7.812261 28 C 9.876202 4.409443 12.213777 2.425971 9.857512 29 C 9.171713 4.960038 11.020402 2.426864 8.756780 30 C 10.036712 5.219097 12.180709 2.803780 9.740302 31 C 11.265917 6.624002 13.452539 4.232337 10.820556 32 H 4.950255 4.211220 4.844611 5.688424 6.038151 33 H 3.198083 3.824761 6.131997 4.665100 3.871317 34 H 2.646750 4.615212 5.107986 6.066496 4.137748 35 H 6.410844 4.871567 5.727240 4.901594 6.527970 36 H 6.153628 5.781595 4.315869 6.398562 6.582420 37 H 7.009736 4.634223 5.932765 5.355328 7.593267 38 H 3.677088 5.671033 5.124261 5.635900 3.138828 39 H 4.687613 7.285937 3.372894 7.435121 4.276386 40 H 5.058646 8.515412 2.162745 9.990326 6.336677 41 H 5.779239 9.439997 2.145544 9.850807 5.539163 42 H 1.081145 6.945189 5.176060 8.214231 3.150664 43 H 7.614913 1.080595 9.826308 2.948789 8.471262 44 H 3.136799 8.480333 6.223306 8.509496 1.081494 45 H 8.945802 2.727640 11.342266 2.165852 9.366106 46 H 7.472849 4.044677 8.889755 2.147374 7.148090 47 H 10.705009 5.068020 13.198551 3.408812 10.745003 48 H 9.528096 5.902219 11.180892 3.410001 8.893793 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141344 8.078519 7.520930 8.394568 33 H 5.708459 5.023794 6.822089 6.258379 7.064882 34 H 7.066130 6.560763 8.293999 7.866629 8.653662 35 H 6.255864 4.668973 7.193450 5.858922 7.028324 36 H 7.707183 6.350280 8.764368 7.592826 8.719447 37 H 6.542123 5.514560 7.633469 6.769528 7.737433 38 H 6.934642 5.331858 7.797825 6.407248 7.572447 39 H 8.812575 7.055137 9.703362 8.132261 9.405401 40 H 11.149430 10.262829 12.389807 11.595008 12.599711 41 H 11.223668 9.517515 12.161544 10.599230 11.882327 42 H 9.151798 8.584005 10.278370 9.774494 10.567621 43 H 2.916966 4.325222 4.253996 5.325393 5.300530 44 H 9.582612 8.226147 10.304299 9.050292 10.063781 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384834 3.251646 0.000000 34 H 10.016986 2.606216 1.778850 0.000000 35 H 8.269224 3.059450 4.266825 4.749618 0.000000 36 H 9.998128 2.496746 4.716834 4.526854 1.776020 37 H 9.044966 2.473781 4.854942 4.877592 1.774120 38 H 8.742525 4.034329 2.601247 3.460971 3.493050 39 H 10.555996 4.319703 4.530221 4.581098 3.546425 40 H 13.958623 4.494195 6.149632 4.650788 6.437652 41 H 13.028854 5.806662 6.602041 6.115929 5.556286 42 H 11.842622 4.914948 3.580115 2.546624 6.846558 43 H 6.634818 5.143027 4.667064 5.398034 5.927130 44 H 11.047551 6.969085 4.766396 5.189974 7.122488 45 H 4.580813 6.844863 5.865857 7.050668 6.737485 46 H 4.596481 5.573977 4.588245 6.089817 3.781727 47 H 2.676233 8.956400 7.684963 9.113126 8.222551 48 H 2.676185 8.049024 6.780420 8.413847 6.059040 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990477 4.822313 0.000000 39 H 3.172069 4.712611 2.411790 0.000000 40 H 4.930471 6.132238 6.056360 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498499 4.300606 42 H 6.420131 7.187039 4.508409 5.357721 4.702280 43 H 6.815462 5.592503 6.667484 8.347231 9.355086 44 H 7.266485 8.339002 3.662842 4.660628 7.154876 45 H 8.032697 6.783852 7.431878 9.306696 11.177765 46 H 5.499925 4.866867 4.470435 6.054669 9.518184 47 H 9.758753 8.563463 8.810101 10.753459 13.285551 48 H 7.825621 7.159750 6.524791 8.119462 11.945113 41 42 43 44 45 41 H 0.000000 42 H 6.242873 0.000000 43 H 10.485524 7.610380 0.000000 44 H 5.806683 4.167878 9.291123 0.000000 45 H 11.654238 9.146116 2.249347 10.006668 0.000000 46 H 8.509545 8.080284 4.798977 7.538836 4.298494 47 H 13.206994 11.060150 4.700282 11.197273 2.451451 48 H 10.551837 10.217372 6.348167 9.072736 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741428 0.0622862 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2519297662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 986. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3586 777. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 986. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000458 -0.000003128 -0.000002100 2 9 0.000000301 -0.000002309 -0.000000779 3 9 -0.000000163 0.000001428 -0.000000227 4 8 -0.000000204 0.000001460 0.000000590 5 7 0.000000047 -0.000000980 0.000002879 6 7 0.000000170 -0.000000217 -0.000001394 7 7 -0.000000220 0.000000359 0.000003807 8 7 -0.000000079 -0.000001064 0.000005231 9 7 -0.000000309 0.000002402 0.000000005 10 6 0.000000007 0.000000063 0.000000095 11 6 0.000000054 -0.000000362 -0.000001703 12 6 0.000000085 -0.000001314 0.000001318 13 6 -0.000000050 0.000000433 -0.000000047 14 6 -0.000000026 0.000001073 -0.000002868 15 6 0.000000173 -0.000001097 -0.000001589 16 6 0.000000068 -0.000000789 -0.000000384 17 6 -0.000000244 0.000001994 0.000000334 18 6 0.000000144 -0.000001216 -0.000001421 19 6 0.000000094 -0.000000465 -0.000000513 20 6 -0.000000323 0.000002344 0.000000285 21 6 0.000000095 -0.000001952 0.000003889 22 6 0.000000407 -0.000002818 -0.000001878 23 6 -0.000000098 0.000001127 -0.000000180 24 6 0.000000102 -0.000000456 -0.000001132 25 6 -0.000000169 0.000000227 0.000005096 26 6 0.000000187 -0.000001359 -0.000001270 27 6 -0.000000131 0.000001212 -0.000000752 28 6 0.000000084 -0.000000652 -0.000000888 29 6 -0.000000278 0.000001942 -0.000000473 30 6 -0.000000119 0.000001028 -0.000000548 31 6 -0.000000081 0.000001836 -0.000000308 32 1 0.000000243 -0.000001353 -0.000002128 33 1 0.000000131 -0.000001493 0.000001439 34 1 0.000000264 -0.000002509 0.000000879 35 1 -0.000000152 0.000002080 -0.000002443 36 1 -0.000000082 0.000001584 -0.000002907 37 1 0.000000062 0.000000729 -0.000004096 38 1 -0.000000247 0.000001560 0.000001798 39 1 -0.000000361 0.000002950 0.000000651 40 1 0.000000202 -0.000001441 -0.000000837 41 1 -0.000000440 0.000003584 0.000000522 42 1 0.000000233 -0.000003016 0.000003424 43 1 0.000000509 -0.000003816 -0.000002018 44 1 -0.000000366 0.000001201 0.000006071 45 1 0.000000381 -0.000002632 -0.000001591 46 1 -0.000000195 0.000001909 -0.000000645 47 1 0.000000211 -0.000001332 -0.000001058 48 1 -0.000000374 0.000003241 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000024 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= 2.73D-12 DEPred=-7.65D-12 R=-3.56D-01 Trust test=-3.56D-01 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.27996205D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43736 0.56264 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 -0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 -0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 -0.00000 0.00000 0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 0.00000 -0.00000 2.53603 R10 2.45486 0.00000 -0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 0.00000 0.00000 2.50141 R13 2.50294 0.00000 -0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 -0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 -0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 -0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 0.00000 2.65279 R41 2.65171 0.00000 -0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 -0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 -0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 0.00000 0.00000 1.56321 A2 1.86956 0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 -0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 0.00000 1.79182 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 0.00000 0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 0.00000 -0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 -0.00000 0.00000 -0.00000 1.89931 A34 1.89615 0.00000 -0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 0.00000 0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 -0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 -0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 -0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 -0.00000 0.00000 0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 0.00000 0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 0.00000 0.00000 2.10529 A59 2.25477 -0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 -0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 0.00000 0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 0.00000 -0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 0.00000 -0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 -0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 -0.00000 -0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 -0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 -0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 -0.00000 0.00000 0.00000 1.10597 D12 -3.11946 -0.00000 -0.00000 0.00000 0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 -0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 -0.00000 -0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 -0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 -0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 -0.00000 0.00000 0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 -0.00000 -0.00000 0.00000 0.00000 -0.92454 D31 1.24659 0.00000 -0.00000 0.00000 0.00000 1.24660 D32 -2.98885 -0.00000 -0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 -0.00000 -0.00000 0.00000 0.00000 -2.99464 D34 -0.82351 0.00000 -0.00000 0.00000 0.00000 -0.82350 D35 1.22423 -0.00000 -0.00000 0.00000 0.00000 1.22424 D36 1.17167 -0.00000 -0.00000 0.00000 0.00000 1.17167 D37 -2.94039 0.00000 -0.00000 0.00000 0.00000 -2.94038 D38 -0.89265 -0.00000 -0.00000 0.00000 0.00000 -0.89264 D39 1.15748 0.00000 0.00000 -0.00000 -0.00000 1.15748 D40 -0.92715 -0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 0.00000 0.04713 D50 1.12353 -0.00000 -0.00000 0.00000 0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 -0.00000 0.00000 0.00000 -0.98933 D53 2.15723 0.00000 -0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 -0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 -0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 -0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 -0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 0.00000 1.06210 D62 -1.02574 -0.00000 -0.00000 0.00000 0.00000 -1.02574 D63 1.92718 -0.00000 -0.00000 0.00001 0.00000 1.92718 D64 -1.24575 -0.00000 -0.00000 0.00001 0.00000 -1.24575 D65 -2.17267 -0.00000 -0.00000 0.00001 0.00000 -2.17267 D66 0.93759 -0.00000 -0.00000 0.00001 0.00000 0.93759 D67 -0.11052 -0.00000 -0.00000 0.00001 0.00000 -0.11052 D68 2.99973 -0.00000 -0.00000 0.00001 0.00000 2.99973 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 -0.00000 0.00000 0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 -0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 -0.00000 0.00000 0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12053 -0.00000 -0.00001 -0.00000 -0.00002 -3.12055 D90 0.02138 -0.00000 -0.00001 -0.00000 -0.00001 0.02137 D91 0.01994 -0.00000 -0.00001 -0.00000 -0.00002 0.01993 D92 -3.12133 -0.00000 -0.00001 -0.00000 -0.00002 -3.12134 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 -0.00000 0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13989 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 -0.00000 0.00000 0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.003102D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713787 2.562423 2 9 0 -3.569248 -1.143966 1.731348 3 9 0 -7.010173 -1.112389 -1.439000 4 8 0 -0.873668 0.291273 -1.258016 5 7 0 -2.131468 2.040654 0.731699 6 7 0 1.550472 -1.017447 0.229468 7 7 0 -1.824197 2.743506 -0.380955 8 7 0 -3.485738 3.761323 0.752655 9 7 0 8.661939 0.927544 -1.671009 10 6 0 -1.561457 -0.209438 -0.138601 11 6 0 -0.886586 -1.561872 0.255931 12 6 0 -1.438701 0.801548 1.026238 13 6 0 -3.038262 -0.457413 -0.476343 14 6 0 -0.805191 -2.513039 -0.941189 15 6 0 0.478583 -1.382897 0.865902 16 6 0 -3.968997 -0.908064 0.461429 17 6 0 -3.519366 -0.241663 -1.770111 18 6 0 2.652344 -0.968156 1.054876 19 6 0 -5.304112 -1.135610 0.170107 20 6 0 -4.850932 -0.455906 -2.113845 21 6 0 -3.122961 2.659227 1.391463 22 6 0 2.404349 -1.315413 2.360717 23 6 0 -5.722300 -0.899859 -1.131293 24 6 0 3.949165 -0.565486 0.491102 25 6 0 -2.666644 3.762965 -0.324929 26 6 0 5.113450 -0.519659 1.274033 27 6 0 4.034995 -0.215449 -0.865050 28 6 0 6.325587 -0.136954 0.724162 29 6 0 5.242179 0.168872 -1.426840 30 6 0 6.397475 0.210531 -0.633512 31 6 0 7.645521 0.605703 -1.205350 32 1 0 -1.526743 -2.011921 1.020652 33 1 0 -0.380796 1.026750 1.183422 34 1 0 -1.859963 0.400825 1.948007 35 1 0 -0.152249 -2.099654 -1.711253 36 1 0 -1.796758 -2.677389 -1.370579 37 1 0 -0.403616 -3.479053 -0.624250 38 1 0 -1.072805 1.246464 -1.314446 39 1 0 -2.815691 0.097146 -2.521983 40 1 0 -5.988983 -1.484020 0.933919 41 1 0 -5.210752 -0.284921 -3.122155 42 1 0 -3.536290 2.282148 2.316581 43 1 0 3.087457 -1.360522 3.196787 44 1 0 -2.681037 4.529539 -1.087678 45 1 0 5.079859 -0.785886 2.325189 46 1 0 3.137090 -0.249203 -1.471477 47 1 0 7.218660 -0.105697 1.339040 48 1 0 5.296513 0.437531 -2.476509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610602 4.273448 6.297596 0.000000 5 N 5.075401 3.634325 6.201240 2.932807 0.000000 6 N 2.562361 5.336963 8.722238 3.130784 4.812576 7 N 5.930083 4.755993 6.548415 2.772397 1.351449 8 N 7.155940 5.002667 6.401411 4.786120 2.189792 9 N 9.352613 12.863480 15.806020 9.565731 11.113489 10 C 3.861221 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392979 3.841130 12 C 3.672108 2.970091 6.386067 2.407791 1.449849 13 C 5.017564 2.372172 4.139056 2.420126 2.919243 14 C 3.916354 4.081277 6.380551 2.822984 5.029282 15 C 1.749924 4.146205 7.840103 3.023649 4.307096 16 C 5.229512 1.352089 3.591953 3.738444 3.484895 17 C 6.259354 3.616193 3.612967 2.746995 3.659820 18 C 2.537978 6.260729 9.980203 4.400953 5.660586 19 C 6.536790 2.333944 2.345295 4.868713 4.524346 20 C 7.405308 4.111162 2.355570 4.136345 4.661053 21 C 5.958771 3.844343 6.111222 4.205504 1.342007 22 C 1.711966 6.009106 10.154422 5.140239 5.872863 23 C 7.497862 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641949 11.141431 5.201266 6.619966 25 C 7.072220 5.396383 6.623932 4.017220 2.090271 26 C 4.702261 8.717118 12.437609 6.550913 7.703127 27 C 4.977247 8.088753 11.096380 4.950369 6.757578 28 C 6.077373 9.996812 13.545229 7.479416 8.732915 29 C 6.294724 9.451928 12.319169 6.119401 7.907814 30 C 6.767010 10.332608 13.496813 7.298359 8.829271 31 C 8.191564 11.724188 14.757907 8.525152 10.069794 32 H 2.767124 2.330292 6.076763 3.305078 4.107621 33 H 3.270261 3.895954 7.443228 2.597011 2.072897 34 H 3.416075 2.314083 6.347149 3.356093 2.059650 35 H 4.385227 4.943756 6.933970 2.538189 5.198795 36 H 4.784493 3.887809 5.443676 3.110904 5.176053 37 H 3.821736 4.585051 7.064808 3.852008 5.940642 38 H 5.207860 4.606869 6.389995 0.977358 2.436844 39 H 6.469662 4.494333 4.497723 2.325243 3.851211 40 H 6.938360 2.570340 2.609920 5.841463 5.229211 41 H 8.360994 5.195092 2.599159 4.755767 5.453667 42 H 5.866370 3.475894 6.139636 4.881689 2.131596 43 H 2.446067 6.819540 11.113695 6.185807 6.699390 44 H 8.005351 6.397225 7.120126 4.610694 3.131567 45 H 4.432916 8.676861 12.666673 7.031650 7.907703 46 H 4.909960 7.485563 10.183962 4.052636 6.152652 47 H 6.775318 10.844854 14.532399 8.508117 9.612521 48 H 7.118628 9.940268 12.447217 6.291046 8.248485 6 7 8 9 10 6 N 0.000000 7 N 5.089771 0.000000 8 N 6.962310 2.254271 0.000000 9 N 7.613657 10.720122 12.707104 0.000000 10 C 3.236117 2.974499 4.501570 10.399944 0.000000 11 C 2.497268 4.452081 5.944639 10.054085 1.562109 12 C 3.588696 2.428991 3.609082 10.455331 1.547260 13 C 4.676353 3.424754 4.416832 11.842298 1.535094 14 C 3.025952 5.383633 7.030082 10.099347 2.553951 15 C 1.299056 4.887192 6.495510 8.873634 2.558866 16 C 5.525423 4.317840 4.703352 12.940529 2.577666 17 C 5.504854 3.703321 4.731741 12.237691 2.548779 18 C 1.377625 5.989780 7.754699 6.865811 4.444790 19 C 6.855859 5.240326 5.256024 14.237166 3.867889 20 C 6.839913 4.732893 5.278787 13.590722 3.844864 21 C 6.058807 2.198944 1.324499 12.298835 3.606748 22 C 2.315191 6.470872 7.940543 7.774516 4.816366 23 C 7.399912 5.388165 5.502553 14.509894 4.332982 24 C 2.454883 6.711305 8.606246 5.395748 5.557900 25 C 6.398731 1.323689 1.353553 11.755354 4.127486 26 C 3.746161 7.843352 9.620014 4.833161 6.829799 27 C 2.830906 6.581784 8.659855 4.833696 5.643406 28 C 4.880749 8.714201 10.557436 3.511202 7.934423 29 C 4.216565 7.593174 9.686714 3.511404 6.934850 30 C 5.074062 8.606721 10.592803 2.591969 7.985356 31 C 6.468612 9.742966 11.734421 1.163411 9.304346 32 H 3.329294 4.966595 6.102444 10.940509 2.143366 33 H 2.969607 2.734580 4.159820 9.483073 2.160987 34 H 4.073811 3.303558 3.919815 11.139350 2.194416 35 H 2.799434 5.293516 7.178722 9.319628 2.834082 36 H 4.064419 5.510555 6.986972 11.066623 2.768378 37 H 3.256808 6.387290 7.988640 10.134007 3.502403 38 H 3.793487 1.917584 4.052118 9.746492 1.934177 39 H 5.279790 3.545460 4.959678 11.539051 2.710647 40 H 7.586654 6.078348 5.814870 15.074840 4.730523 41 H 7.581828 5.306063 5.861904 14.000981 4.714302 42 H 6.412372 3.228129 2.153226 12.904752 4.016950 43 H 3.359316 7.332641 8.684121 7.746324 5.836284 44 H 7.099971 2.103223 2.150471 11.915442 4.961059 45 H 4.111233 8.212540 9.824430 5.633536 7.107013 46 H 2.449647 5.895754 8.055614 5.652301 4.884105 47 H 5.847289 9.635849 11.396570 3.494430 8.904192 48 H 4.844802 7.772605 9.929906 3.495001 7.274348 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070551 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814833 4.491106 17 C 3.574819 3.638272 1.397084 3.634970 4.922863 18 C 3.676253 4.457502 5.915106 4.280828 2.221027 19 C 4.438874 4.407601 2.451923 4.834519 5.829652 20 C 4.749215 4.804647 2.442783 4.687743 6.175916 21 C 4.910040 2.533988 3.634463 6.129084 5.439311 22 C 3.914219 4.585999 6.197345 4.757945 2.438770 23 C 5.074129 5.089101 2.797995 5.178460 6.532462 24 C 4.942932 5.584286 7.054911 5.333698 3.585189 25 C 5.644457 3.479006 4.239413 6.575182 6.147392 26 C 6.174396 6.688623 8.337751 6.626544 4.732203 27 C 5.224118 5.879847 7.088060 5.358369 4.123978 28 C 7.366482 7.826634 9.445928 7.698517 5.979960 29 C 6.587029 7.145071 8.358312 6.633189 5.509674 30 C 7.549177 8.031795 9.460655 7.706550 6.310352 31 C 8.923596 9.356358 10.761268 9.011708 7.720727 32 H 1.094140 2.814852 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577936 34 H 2.768170 1.089816 2.828858 4.236816 3.133913 35 H 2.167550 4.191157 3.542743 1.090972 2.748348 36 H 2.172171 4.239804 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787453 3.751568 39 H 3.767041 3.870679 2.131130 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607728 6.468714 41 H 5.633869 5.711213 3.427796 5.397230 7.034108 42 H 5.103303 2.873507 3.943812 6.408259 5.626387 43 H 4.947948 5.465522 7.199439 5.796883 3.498536 44 H 6.490812 4.462057 5.036967 7.289593 6.982591 45 H 6.362582 6.833655 8.594205 6.948820 4.863916 46 H 4.571324 5.317943 6.258483 4.576870 3.717023 47 H 8.305936 8.710386 10.422272 8.681989 6.876317 48 H 7.049437 7.600320 8.618008 6.949379 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648154 6.826299 0.000000 19 C 1.385344 2.783685 8.007250 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782368 4.309043 6.828276 4.544218 4.997712 22 C 6.662790 7.301170 1.373794 8.015701 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386284 24 C 7.925625 7.810052 1.470282 9.276380 9.178206 25 C 4.912534 4.341973 7.251138 5.585457 5.076437 26 C 9.126995 9.158035 2.511219 10.493981 10.524766 27 C 8.142674 7.608429 2.482822 9.441248 8.976469 28 C 10.326766 10.156548 3.780605 11.685640 11.535622 29 C 9.464202 8.777873 3.762844 10.745984 10.135740 30 C 10.483983 9.992001 4.273870 11.806144 11.364955 31 C 11.830751 11.211231 5.702409 13.138381 12.574328 32 H 2.737853 3.859109 4.307596 3.969870 4.826644 33 H 4.140044 4.492532 3.632646 5.471896 5.749117 34 H 2.893291 4.121992 4.799240 4.169380 5.116496 35 H 4.550604 3.846177 4.098475 5.568715 4.994158 36 H 3.347445 3.009945 5.347786 4.129447 3.849079 37 H 4.527761 4.636981 4.296855 5.489771 5.580047 38 H 4.022890 2.899623 4.939126 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867723 2.148173 40 H 2.152979 3.867071 8.657556 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715680 4.803224 7.103209 4.406088 5.371583 43 H 7.581586 8.340985 2.220599 8.923553 9.593704 44 H 5.798801 4.892124 7.953625 6.368395 5.533184 45 H 9.239606 9.540143 2.745860 10.611010 10.882763 46 H 7.393693 6.663156 2.671016 8.644906 8.016474 47 H 11.250673 11.179915 4.655730 12.619308 12.558666 48 H 9.812838 8.870177 4.630148 11.038687 10.193155 21 22 23 24 25 21 C 0.000000 22 C 6.876654 0.000000 23 C 5.078185 8.854899 0.000000 24 C 7.824602 2.538564 9.812299 0.000000 25 C 2.091044 7.662740 5.632866 7.947976 0.000000 26 C 8.829359 3.025448 11.106017 1.403795 9.023714 27 C 8.036911 3.778161 9.784891 1.403225 7.812264 28 C 9.876182 4.409442 12.213775 2.425971 9.857493 29 C 9.171711 4.960038 11.020405 2.426864 8.756780 30 C 10.036700 5.219097 12.180710 2.803780 9.740292 31 C 11.265905 6.624002 13.452540 4.232337 10.820545 32 H 4.950257 4.211220 4.844610 5.688424 6.038152 33 H 3.198082 3.824760 6.131997 4.665093 3.871317 34 H 2.646750 4.615209 5.107986 6.066490 4.137748 35 H 6.410845 4.871566 5.727244 4.901596 6.527969 36 H 6.153630 5.781595 4.315872 6.398564 6.582420 37 H 7.009737 4.634223 5.932767 5.355333 7.593267 38 H 3.677089 5.671035 5.124260 5.635899 3.138828 39 H 4.687615 7.285938 3.372894 7.435122 4.276387 40 H 5.058649 8.515409 2.162745 9.990325 6.336678 41 H 5.779241 9.439998 2.145544 9.850809 5.539164 42 H 1.081145 6.945184 5.176064 8.214222 3.150664 43 H 7.614911 1.080595 9.826306 2.948789 8.471262 44 H 3.136799 8.480333 6.223306 8.509489 1.081494 45 H 8.945776 2.727639 11.342261 2.165853 9.366081 46 H 7.472859 4.044678 8.889762 2.147374 7.148104 47 H 10.704983 5.068020 13.198548 3.408812 10.744979 48 H 9.528100 5.902219 11.180897 3.410001 8.893800 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141344 8.078520 7.520930 8.394569 33 H 5.708444 5.023794 6.822074 6.258377 7.064873 34 H 7.066118 6.560763 8.293987 7.866627 8.653654 35 H 6.255869 4.668972 7.193454 5.858921 7.028326 36 H 7.707188 6.350279 8.764372 7.592826 8.719450 37 H 6.542133 5.514559 7.633479 6.769528 7.737439 38 H 6.934635 5.331863 7.797818 6.407251 7.572445 39 H 8.812574 7.055142 9.703361 8.132266 9.405404 40 H 11.149426 10.262831 12.389803 11.595010 12.599710 41 H 11.223668 9.517520 12.161544 10.599236 11.882330 42 H 9.151778 8.584004 10.278350 9.774491 10.567609 43 H 2.916965 4.325222 4.253996 5.325393 5.300530 44 H 9.582594 8.226151 10.304281 9.050293 10.063771 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146667 3.397595 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384825 3.251648 0.000000 34 H 10.016978 2.606217 1.778850 0.000000 35 H 8.269227 3.059450 4.266823 4.749618 0.000000 36 H 9.998131 2.496746 4.716833 4.526855 1.776020 37 H 9.044972 2.473781 4.854941 4.877592 1.774120 38 H 8.742522 4.034329 2.601248 3.460971 3.493049 39 H 10.555999 4.319701 4.530221 4.581097 3.546427 40 H 13.958622 4.494195 6.149632 4.650788 6.437655 41 H 13.028857 5.806660 6.602041 6.115929 5.556290 42 H 11.842609 4.914951 3.580114 2.546624 6.846559 43 H 6.634818 5.143026 4.667064 5.398032 5.927130 44 H 11.047540 6.969086 4.766396 5.189974 7.122487 45 H 4.580813 6.844864 5.865837 7.050651 6.737492 46 H 4.596481 5.573977 4.588253 6.089823 3.781721 47 H 2.676233 8.956401 7.684945 9.113111 8.222557 48 H 2.676185 8.049024 6.780422 8.413848 6.059038 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990474 4.822312 0.000000 39 H 3.172066 4.712610 2.411789 0.000000 40 H 4.930476 6.132240 6.056359 4.951074 0.000000 41 H 4.521867 6.288924 4.768182 2.498500 4.300607 42 H 6.420135 7.187041 4.508410 5.357724 4.702284 43 H 6.815462 5.592503 6.667487 8.347232 9.355083 44 H 7.266484 8.339002 3.662842 4.660629 7.154876 45 H 8.032704 6.783866 7.431868 9.306693 11.177759 46 H 5.499920 4.866859 4.470447 6.054678 9.518188 47 H 9.758759 8.563476 8.810092 10.753457 13.285546 48 H 7.825619 7.159747 6.524798 8.119470 11.945117 41 42 43 44 45 41 H 0.000000 42 H 6.242877 0.000000 43 H 10.485524 7.610376 0.000000 44 H 5.806684 4.167878 9.291124 0.000000 45 H 11.654235 9.146088 2.249346 10.006644 0.000000 46 H 8.509552 8.080292 4.798977 7.538851 4.298494 47 H 13.206993 11.060124 4.700282 11.197248 2.451451 48 H 10.551845 10.217375 6.348167 9.072744 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741427 0.0622863 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2519979551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3190. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1636 1437. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3190. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3034 813. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000447 -0.000003150 -0.000002078 2 9 0.000000314 -0.000002316 -0.000000731 3 9 -0.000000144 0.000001439 -0.000000229 4 8 -0.000000207 0.000001504 0.000000622 5 7 -0.000000016 -0.000000968 0.000002924 6 7 0.000000031 -0.000000241 -0.000001343 7 7 -0.000000145 0.000000370 0.000003727 8 7 -0.000000059 -0.000001158 0.000005302 9 7 -0.000000298 0.000002401 0.000000003 10 6 -0.000000006 0.000000081 0.000000079 11 6 0.000000135 -0.000000386 -0.000001683 12 6 0.000000133 -0.000001393 0.000001310 13 6 -0.000000027 0.000000424 0.000000026 14 6 -0.000000028 0.000001110 -0.000002845 15 6 0.000000174 -0.000001047 -0.000001687 16 6 0.000000105 -0.000000754 -0.000000488 17 6 -0.000000254 0.000002000 0.000000324 18 6 0.000000240 -0.000001208 -0.000001474 19 6 0.000000034 -0.000000469 -0.000000544 20 6 -0.000000275 0.000002358 0.000000261 21 6 0.000000040 -0.000001856 0.000003857 22 6 0.000000387 -0.000002806 -0.000001829 23 6 -0.000000144 0.000001088 -0.000000113 24 6 0.000000088 -0.000000446 -0.000001172 25 6 -0.000000194 0.000000239 0.000005093 26 6 0.000000217 -0.000001360 -0.000001271 27 6 -0.000000114 0.000001208 -0.000000715 28 6 0.000000121 -0.000000624 -0.000001020 29 6 -0.000000206 0.000001964 -0.000000421 30 6 -0.000000109 0.000001030 -0.000000524 31 6 -0.000000192 0.000001803 -0.000000262 32 1 0.000000232 -0.000001344 -0.000002130 33 1 0.000000121 -0.000001498 0.000001428 34 1 0.000000265 -0.000002493 0.000000873 35 1 -0.000000164 0.000002063 -0.000002434 36 1 -0.000000083 0.000001575 -0.000002915 37 1 0.000000064 0.000000717 -0.000004102 38 1 -0.000000245 0.000001535 0.000001804 39 1 -0.000000378 0.000002949 0.000000644 40 1 0.000000209 -0.000001435 -0.000000839 41 1 -0.000000442 0.000003579 0.000000523 42 1 0.000000243 -0.000003024 0.000003417 43 1 0.000000516 -0.000003815 -0.000002013 44 1 -0.000000362 0.000001202 0.000006064 45 1 0.000000368 -0.000002668 -0.000001587 46 1 -0.000000210 0.000001921 -0.000000650 47 1 0.000000196 -0.000001355 -0.000001069 48 1 -0.000000378 0.000003253 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006064 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000012 Search for a local minimum. Step number 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= -4.87D-11 DEPred=-4.00D-12 R= 1.22D+01 Trust test= 1.22D+01 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.16108167D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83531 0.16469 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 -0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 -0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 -0.00000 0.00000 0.00000 1.92019 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94532 0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 0.00000 0.00000 1.90526 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 -0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 -0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 0.00000 -0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 -0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 -0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 -0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92454 -0.00000 -0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 -0.00000 -0.00000 -0.00000 1.24659 D32 -2.98885 -0.00000 -0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99464 -0.00000 -0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 -0.00000 -0.00000 -0.00000 -0.82351 D35 1.22424 -0.00000 -0.00000 -0.00000 -0.00000 1.22423 D36 1.17167 -0.00000 -0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 -0.00000 -0.00000 -0.00000 -2.94039 D38 -0.89264 -0.00000 -0.00000 -0.00000 -0.00000 -0.89265 D39 1.15748 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 0.00000 -0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 -0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98933 -0.00000 -0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 -0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 -0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 -0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.92718 0.00000 -0.00000 -0.00000 -0.00000 1.92717 D64 -1.24575 -0.00000 -0.00000 -0.00001 -0.00001 -1.24576 D65 -2.17267 0.00000 -0.00000 -0.00000 -0.00000 -2.17267 D66 0.93759 -0.00000 -0.00000 -0.00000 -0.00001 0.93758 D67 -0.11052 0.00000 -0.00000 -0.00000 -0.00000 -0.11053 D68 2.99973 -0.00000 -0.00000 -0.00000 -0.00001 2.99973 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12055 0.00000 0.00000 0.00000 0.00000 -3.12054 D90 0.02137 0.00000 0.00000 0.00000 0.00000 0.02137 D91 0.01993 0.00000 0.00000 0.00000 0.00000 0.01993 D92 -3.12134 0.00000 0.00000 0.00000 0.00000 -3.12134 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 0.00000 0.00000 -0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13989 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D120 -0.00050 0.00000 -0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.023266D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713773 2.562427 2 9 0 -3.569250 -1.143970 1.731345 3 9 0 -7.010169 -1.112397 -1.439009 4 8 0 -0.873667 0.291281 -1.258011 5 7 0 -2.131476 2.040655 0.731704 6 7 0 1.550474 -1.017443 0.229469 7 7 0 -1.824205 2.743510 -0.380948 8 7 0 -3.485753 3.761318 0.752659 9 7 0 8.661946 0.927523 -1.671017 10 6 0 -1.561457 -0.209434 -0.138599 11 6 0 -0.886584 -1.561867 0.255933 12 6 0 -1.438706 0.801551 1.026242 13 6 0 -3.038261 -0.457412 -0.476344 14 6 0 -0.805188 -2.513034 -0.941187 15 6 0 0.478584 -1.382890 0.865904 16 6 0 -3.968997 -0.908066 0.461425 17 6 0 -3.519364 -0.241660 -1.770112 18 6 0 2.652346 -0.968150 1.054877 19 6 0 -5.304111 -1.135615 0.170101 20 6 0 -4.850928 -0.455907 -2.113849 21 6 0 -3.122974 2.659223 1.391466 22 6 0 2.404350 -1.315401 2.360719 23 6 0 -5.722296 -0.899864 -1.131300 24 6 0 3.949168 -0.565485 0.491101 25 6 0 -2.666656 3.762966 -0.324923 26 6 0 5.113454 -0.519662 1.274030 27 6 0 4.034997 -0.215450 -0.865051 28 6 0 6.325591 -0.136962 0.724158 29 6 0 5.242183 0.168865 -1.426843 30 6 0 6.397480 0.210521 -0.633516 31 6 0 7.645527 0.605687 -1.205356 32 1 0 -1.526740 -2.011917 1.020654 33 1 0 -0.380802 1.026756 1.183428 34 1 0 -1.859968 0.400826 1.948010 35 1 0 -0.152247 -2.099647 -1.711251 36 1 0 -1.796754 -2.677386 -1.370576 37 1 0 -0.403610 -3.479046 -0.624248 38 1 0 -1.072807 1.246471 -1.314440 39 1 0 -2.815688 0.097152 -2.521982 40 1 0 -5.988982 -1.484029 0.933911 41 1 0 -5.210747 -0.284921 -3.122159 42 1 0 -3.536305 2.282140 2.316582 43 1 0 3.087457 -1.360507 3.196790 44 1 0 -2.681050 4.529541 -1.087671 45 1 0 5.079863 -0.785888 2.325187 46 1 0 3.137092 -0.249203 -1.471477 47 1 0 7.218665 -0.105708 1.339035 48 1 0 5.296517 0.437523 -2.476513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610598 4.273448 6.297597 0.000000 5 N 5.075396 3.634324 6.201240 2.932807 0.000000 6 N 2.562361 5.336966 8.722238 3.130785 4.812583 7 N 5.930077 4.755993 6.548415 2.772398 1.351449 8 N 7.155935 5.002664 6.401407 4.786120 2.189792 9 N 9.352613 12.863487 15.806020 9.565735 11.113509 10 C 3.861218 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392979 3.841130 12 C 3.672104 2.970091 6.386067 2.407791 1.449849 13 C 5.017563 2.372172 4.139056 2.420126 2.919242 14 C 3.916357 4.081274 6.380548 2.822986 5.029283 15 C 1.749924 4.146207 7.840103 3.023648 4.307097 16 C 5.229513 1.352089 3.591953 3.738444 3.484895 17 C 6.259353 3.616193 3.612967 2.746996 3.659819 18 C 2.537978 6.260733 9.980204 4.400953 5.660592 19 C 6.536791 2.333944 2.345295 4.868713 4.524345 20 C 7.405308 4.111162 2.355570 4.136345 4.661053 21 C 5.958766 3.844341 6.111219 4.205503 1.342007 22 C 1.711966 6.009109 10.154423 5.140236 5.872863 23 C 7.497863 3.590255 1.341071 4.994406 5.001142 24 C 3.979085 7.641954 11.141432 5.201267 6.619976 25 C 7.072215 5.396381 6.623930 4.017220 2.090271 26 C 4.702261 8.717123 12.437610 6.550914 7.703139 27 C 4.977248 8.088757 11.096379 4.950372 6.757591 28 C 6.077373 9.996818 13.545230 7.479419 8.732929 29 C 6.294724 9.451933 12.319168 6.119405 7.907829 30 C 6.767011 10.332614 13.496814 7.298363 8.829287 31 C 8.191564 11.724194 14.757907 8.525156 10.069812 32 H 2.767125 2.330291 6.076765 3.305078 4.107619 33 H 3.270255 3.895954 7.443228 2.597010 2.072897 34 H 3.416072 2.314083 6.347150 3.356093 2.059650 35 H 4.385230 4.943753 6.933965 2.538191 5.198796 36 H 4.784495 3.887804 5.443672 3.110907 5.176053 37 H 3.821740 4.585049 7.064806 3.852009 5.940642 38 H 5.207855 4.606869 6.389995 0.977358 2.436844 39 H 6.469661 4.494334 4.497723 2.325243 3.851211 40 H 6.938362 2.570340 2.609920 5.841463 5.229210 41 H 8.360994 5.195092 2.599159 4.755767 5.453666 42 H 5.866366 3.475891 6.139632 4.881688 2.131596 43 H 2.446067 6.819543 11.113696 6.185803 6.699389 44 H 8.005346 6.397224 7.120124 4.610694 3.131567 45 H 4.432916 8.676867 12.666675 7.031651 7.907714 46 H 4.909961 7.485566 10.183961 4.052639 6.152663 47 H 6.775318 10.844860 14.532400 8.508119 9.612537 48 H 7.118628 9.940272 12.447216 6.291050 8.248501 6 7 8 9 10 6 N 0.000000 7 N 5.089777 0.000000 8 N 6.962318 2.254271 0.000000 9 N 7.613657 10.720141 12.707131 0.000000 10 C 3.236119 2.974500 4.501569 10.399949 0.000000 11 C 2.497268 4.452081 5.944638 10.054085 1.562109 12 C 3.588702 2.428991 3.609082 10.455345 1.547260 13 C 4.676354 3.424753 4.416829 11.842302 1.535094 14 C 3.025949 5.383634 7.030081 10.099342 2.553951 15 C 1.299056 4.887193 6.495511 8.873634 2.558866 16 C 5.525425 4.317840 4.703349 12.940533 2.577666 17 C 5.504854 3.703321 4.731737 12.237692 2.548779 18 C 1.377625 5.989785 7.754706 6.865811 4.444792 19 C 6.855860 5.240326 5.256021 14.237169 3.867889 20 C 6.839913 4.732893 5.278784 13.590722 3.844864 21 C 6.058814 2.198944 1.324499 12.298858 3.606747 22 C 2.315191 6.470871 7.940545 7.774517 4.816366 23 C 7.399912 5.388165 5.502549 14.509895 4.332982 24 C 2.454884 6.711315 8.606259 5.395748 5.557903 25 C 6.398738 1.323689 1.353553 11.755378 4.127486 26 C 3.746161 7.843363 9.620030 4.833161 6.829803 27 C 2.830906 6.581797 8.659871 4.833696 5.643410 28 C 4.880749 8.714216 10.557456 3.511202 7.934427 29 C 4.216565 7.593189 9.686734 3.511404 6.934854 30 C 5.074063 8.606737 10.592825 2.591969 7.985361 31 C 6.468613 9.742985 11.734446 1.163411 9.304351 32 H 3.329294 4.966595 6.102442 10.940508 2.143366 33 H 2.969615 2.734580 4.159821 9.483090 2.160987 34 H 4.073817 3.303558 3.919815 11.139364 2.194416 35 H 2.799432 5.293517 7.178721 9.319623 2.834081 36 H 4.064418 5.510557 6.986970 11.066618 2.768379 37 H 3.256803 6.387291 7.988639 10.133996 3.502403 38 H 3.793490 1.917585 4.052118 9.746501 1.934177 39 H 5.279789 3.545460 4.959675 11.539052 2.710647 40 H 7.586655 6.078348 5.814867 15.074844 4.730523 41 H 7.581827 5.306063 5.861900 14.000980 4.714302 42 H 6.412379 3.228129 2.153226 12.904776 4.016949 43 H 3.359316 7.332638 8.684121 7.746324 5.836283 44 H 7.099978 2.103223 2.150471 11.915468 4.961059 45 H 4.111233 8.212549 9.824444 5.633536 7.107016 46 H 2.449647 5.895765 8.055627 5.652301 4.884108 47 H 5.847289 9.635864 11.396591 3.494429 8.904196 48 H 4.844802 7.772622 9.929926 3.495001 7.274353 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531156 3.906225 3.070549 0.000000 15 C 1.505915 2.910926 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814830 4.491107 17 C 3.574820 3.638272 1.397084 3.634969 4.922862 18 C 3.676253 4.457507 5.915107 4.280827 2.221027 19 C 4.438874 4.407601 2.451923 4.834516 5.829652 20 C 4.749215 4.804647 2.442783 4.687741 6.175915 21 C 4.910039 2.533987 3.634461 6.129082 5.439312 22 C 3.914219 4.586000 6.197345 4.757945 2.438770 23 C 5.074128 5.089101 2.797995 5.178457 6.532462 24 C 4.942932 5.584295 7.054913 5.333695 3.585189 25 C 5.644457 3.479006 4.239411 6.575182 6.147392 26 C 6.174396 6.688632 8.337754 6.626541 4.732203 27 C 5.224118 5.879857 7.088062 5.358365 4.123978 28 C 7.366482 7.826645 9.445931 7.698513 5.979960 29 C 6.587029 7.145082 8.358314 6.633185 5.509674 30 C 7.549177 8.031807 9.460658 7.706545 6.310352 31 C 8.923596 9.356371 10.761271 9.011703 7.720727 32 H 1.094141 2.814851 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150205 2.577937 34 H 2.768170 1.089816 2.828858 4.236815 3.133915 35 H 2.167550 4.191157 3.542740 1.090972 2.748348 36 H 2.172171 4.239804 2.696159 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787455 3.751566 39 H 3.767041 3.870679 2.131130 3.654325 4.951820 40 H 5.147833 5.092879 3.427757 5.607724 6.468715 41 H 5.633869 5.711213 3.427796 5.397228 7.034108 42 H 5.103302 2.873507 3.943809 6.408257 5.626388 43 H 4.947948 5.465522 7.199439 5.796884 3.498535 44 H 6.490811 4.462057 5.036965 7.289594 6.982591 45 H 6.362582 6.833664 8.594208 6.948817 4.863916 46 H 4.571324 5.317952 6.258484 4.576867 3.717023 47 H 8.305936 8.710398 10.422275 8.681984 6.876317 48 H 7.049437 7.600332 8.618010 6.949375 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648156 6.826299 0.000000 19 C 1.385344 2.783685 8.007251 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782365 4.309040 6.828283 4.544215 4.997709 22 C 6.662791 7.301169 1.373794 8.015703 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925628 7.810052 1.470282 9.276382 9.178206 25 C 4.912532 4.341971 7.251144 5.585455 5.076434 26 C 9.126998 9.158036 2.511219 10.493984 10.524766 27 C 8.142677 7.608429 2.482822 9.441249 8.976468 28 C 10.326770 10.156549 3.780605 11.685643 11.535623 29 C 9.464205 8.777874 3.762844 10.745986 10.135739 30 C 10.483987 9.992002 4.273870 11.806147 11.364955 31 C 11.830755 11.211232 5.702409 13.138384 12.574328 32 H 2.737853 3.859110 4.307596 3.969870 4.826645 33 H 4.140044 4.492532 3.632653 5.471896 5.749117 34 H 2.893292 4.121992 4.799246 4.169380 5.116497 35 H 4.550601 3.846174 4.098474 5.568711 4.994154 36 H 3.347441 3.009945 5.347785 4.129442 3.849078 37 H 4.527759 4.636981 4.296851 5.489769 5.580046 38 H 4.022890 2.899623 4.939127 5.077611 4.220349 39 H 3.352806 1.084095 6.620286 3.867723 2.148173 40 H 2.152978 3.867071 8.657559 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715676 4.803221 7.103217 4.406084 5.371579 43 H 7.581588 8.340984 2.220599 8.923555 9.593704 44 H 5.798800 4.892122 7.953630 6.368393 5.533182 45 H 9.239610 9.540144 2.745860 10.611014 10.882763 46 H 7.393694 6.663156 2.671016 8.644906 8.016472 47 H 11.250678 11.179917 4.655730 12.619312 12.558667 48 H 9.812841 8.870177 4.630148 11.038688 10.193154 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078181 8.854899 0.000000 24 C 7.824615 2.538564 9.812300 0.000000 25 C 2.091044 7.662740 5.632864 7.947988 0.000000 26 C 8.829374 3.025448 11.106019 1.403795 9.023728 27 C 8.036926 3.778161 9.784891 1.403225 7.812278 28 C 9.876201 4.409443 12.213777 2.425971 9.857511 29 C 9.171728 4.960038 11.020405 2.426864 8.756799 30 C 10.036720 5.219097 12.180711 2.803780 9.740311 31 C 11.265927 6.624002 13.452541 4.232337 10.820568 32 H 4.950254 4.211220 4.844611 5.688424 6.038150 33 H 3.198083 3.824760 6.131997 4.665104 3.871317 34 H 2.646750 4.615211 5.107986 6.066499 4.137748 35 H 6.410844 4.871568 5.727240 4.901593 6.527970 36 H 6.153628 5.781595 4.315868 6.398562 6.582420 37 H 7.009736 4.634224 5.932765 5.355327 7.593267 38 H 3.677088 5.671032 5.124261 5.635903 3.138828 39 H 4.687613 7.285937 3.372894 7.435122 4.276386 40 H 5.058646 8.515412 2.162745 9.990327 6.336676 41 H 5.779238 9.439997 2.145544 9.850808 5.539162 42 H 1.081145 6.945187 5.176060 8.214235 3.150664 43 H 7.614912 1.080595 9.826307 2.948789 8.471261 44 H 3.136799 8.480332 6.223305 8.509501 1.081494 45 H 8.945790 2.727640 11.342263 2.165853 9.366094 46 H 7.472872 4.044678 8.889761 2.147374 7.148117 47 H 10.705003 5.068020 13.198550 3.408812 10.744997 48 H 9.528119 5.902219 11.180897 3.410001 8.893820 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141344 8.078519 7.520929 8.394568 33 H 5.708456 5.023807 6.822088 6.258391 7.064888 34 H 7.066128 6.560772 8.293999 7.866638 8.653667 35 H 6.255867 4.668969 7.193451 5.858917 7.028322 36 H 7.707185 6.350276 8.764369 7.592822 8.719446 37 H 6.542126 5.514552 7.633471 6.769520 7.737430 38 H 6.934640 5.331869 7.797824 6.407259 7.572453 39 H 8.812574 7.055142 9.703361 8.132266 9.405404 40 H 11.149429 10.262832 12.389807 11.595012 12.599713 41 H 11.223667 9.517518 12.161544 10.599234 11.882329 42 H 9.151794 8.584018 10.278369 9.774508 10.567628 43 H 2.916965 4.325222 4.253996 5.325393 5.300530 44 H 9.582608 8.226165 10.304298 9.050312 10.063792 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146667 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384841 3.251646 0.000000 34 H 10.016992 2.606215 1.778850 0.000000 35 H 8.269222 3.059450 4.266826 4.749618 0.000000 36 H 9.998127 2.496746 4.716834 4.526853 1.776020 37 H 9.044962 2.473781 4.854942 4.877592 1.774120 38 H 8.742531 4.034329 2.601247 3.460971 3.493050 39 H 10.555999 4.319703 4.530220 4.581098 3.546425 40 H 13.958625 4.494196 6.149632 4.650788 6.437651 41 H 13.028856 5.806662 6.602041 6.115929 5.556286 42 H 11.842631 4.914947 3.580115 2.546624 6.846558 43 H 6.634818 5.143027 4.667063 5.398033 5.927131 44 H 11.047564 6.969085 4.766396 5.189973 7.122488 45 H 4.580813 6.844864 5.865847 7.050660 6.737490 46 H 4.596481 5.573976 4.588265 6.089831 3.781718 47 H 2.676233 8.956401 7.684959 9.113123 8.222554 48 H 2.676185 8.049023 6.780436 8.413859 6.059033 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990477 4.822313 0.000000 39 H 3.172069 4.712611 2.411790 0.000000 40 H 4.930470 6.132237 6.056360 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498499 4.300607 42 H 6.420130 7.187039 4.508409 5.357721 4.702280 43 H 6.815463 5.592504 6.667483 8.347230 9.355086 44 H 7.266485 8.339002 3.662843 4.660628 7.154875 45 H 8.032702 6.783859 7.431871 9.306693 11.177763 46 H 5.499918 4.866853 4.470453 6.054677 9.518189 47 H 9.758756 8.563468 8.810098 10.753457 13.285550 48 H 7.825615 7.159738 6.524806 8.119470 11.945118 41 42 43 44 45 41 H 0.000000 42 H 6.242874 0.000000 43 H 10.485523 7.610379 0.000000 44 H 5.806682 4.167878 9.291122 0.000000 45 H 11.654235 9.146104 2.249347 10.006655 0.000000 46 H 8.509550 8.080304 4.798977 7.538864 4.298494 47 H 13.206993 11.060144 4.700282 11.197267 2.451451 48 H 10.551842 10.217393 6.348167 9.072765 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741429 0.0622862 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2518058910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 77. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1626 719. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 2 cycles NFock= 2 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000411 -0.000003138 -0.000002179 2 9 0.000000302 -0.000002312 -0.000000755 3 9 -0.000000176 0.000001432 -0.000000234 4 8 -0.000000192 0.000001448 0.000000589 5 7 -0.000000061 -0.000001109 0.000003117 6 7 -0.000000050 -0.000000281 -0.000001335 7 7 -0.000000096 0.000000347 0.000003626 8 7 0.000000003 -0.000001215 0.000005280 9 7 -0.000000300 0.000002414 0.000000002 10 6 -0.000000021 0.000000024 0.000000124 11 6 0.000000122 -0.000000346 -0.000001608 12 6 0.000000161 -0.000001425 0.000001298 13 6 -0.000000084 0.000000437 -0.000000029 14 6 -0.000000018 0.000001113 -0.000002855 15 6 0.000000199 -0.000001069 -0.000001680 16 6 0.000000098 -0.000000744 -0.000000496 17 6 -0.000000193 0.000001981 0.000000400 18 6 0.000000231 -0.000001164 -0.000001524 19 6 0.000000116 -0.000000469 -0.000000459 20 6 -0.000000290 0.000002365 0.000000233 21 6 0.000000059 -0.000001728 0.000003762 22 6 0.000000419 -0.000002848 -0.000001789 23 6 -0.000000153 0.000001110 -0.000000146 24 6 0.000000119 -0.000000452 -0.000001164 25 6 -0.000000339 0.000000376 0.000005191 26 6 0.000000201 -0.000001368 -0.000001262 27 6 -0.000000128 0.000001221 -0.000000748 28 6 0.000000108 -0.000000635 -0.000000934 29 6 -0.000000243 0.000001954 -0.000000452 30 6 -0.000000128 0.000001035 -0.000000553 31 6 -0.000000149 0.000001806 -0.000000277 32 1 0.000000260 -0.000001343 -0.000002161 33 1 0.000000109 -0.000001475 0.000001437 34 1 0.000000273 -0.000002471 0.000000853 35 1 -0.000000165 0.000002056 -0.000002440 36 1 -0.000000069 0.000001578 -0.000002911 37 1 0.000000057 0.000000729 -0.000004106 38 1 -0.000000249 0.000001558 0.000001799 39 1 -0.000000374 0.000002943 0.000000637 40 1 0.000000193 -0.000001435 -0.000000840 41 1 -0.000000453 0.000003581 0.000000505 42 1 0.000000270 -0.000003019 0.000003393 43 1 0.000000568 -0.000003821 -0.000001959 44 1 -0.000000346 0.000001181 0.000006057 45 1 0.000000375 -0.000002655 -0.000001575 46 1 -0.000000196 0.000001923 -0.000000642 47 1 0.000000198 -0.000001347 -0.000001060 48 1 -0.000000380 0.000003258 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006057 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000026 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 Trust test= 0.00D+00 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-9.84498243D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621610D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92019 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 -0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 -0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 -0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00001 0.00001 2.12778 D14 -2.06823 0.00000 0.00000 0.00001 0.00001 -2.06822 D15 -0.01047 0.00000 0.00000 0.00001 0.00001 -0.01046 D16 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00001 0.00001 -0.92453 D31 1.24659 0.00000 0.00000 0.00001 0.00001 1.24660 D32 -2.98885 0.00000 0.00000 0.00001 0.00001 -2.98885 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82351 0.00000 0.00000 0.00001 0.00001 -0.82350 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22424 D36 1.17167 0.00000 0.00000 0.00001 0.00001 1.17167 D37 -2.94039 0.00000 0.00000 0.00001 0.00001 -2.94038 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89264 D39 1.15748 0.00000 0.00000 -0.00000 -0.00000 1.15748 D40 -0.92715 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92717 0.00000 0.00000 0.00001 0.00001 1.92719 D64 -1.24576 0.00000 0.00000 0.00002 0.00002 -1.24574 D65 -2.17267 0.00000 0.00000 0.00001 0.00001 -2.17266 D66 0.93758 0.00000 0.00000 0.00002 0.00002 0.93760 D67 -0.11053 0.00000 0.00000 0.00001 0.00001 -0.11051 D68 2.99973 0.00000 0.00000 0.00002 0.00002 2.99974 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 0.00000 0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12054 -0.00000 0.00000 -0.00000 -0.00000 -3.12055 D90 0.02137 -0.00000 0.00000 -0.00000 -0.00000 0.02137 D91 0.01993 -0.00000 0.00000 -0.00000 -0.00000 0.01993 D92 -3.12134 0.00000 0.00000 -0.00000 -0.00000 -3.12134 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13989 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.246209D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751641 -1.713812 2.562418 2 9 0 -3.569245 -1.143957 1.731353 3 9 0 -7.010180 -1.112376 -1.438984 4 8 0 -0.873668 0.291259 -1.258024 5 7 0 -2.131453 2.040652 0.731689 6 7 0 1.550468 -1.017453 0.229468 7 7 0 -1.824184 2.743498 -0.380969 8 7 0 -3.485713 3.761329 0.752646 9 7 0 8.661927 0.927582 -1.670996 10 6 0 -1.561455 -0.209446 -0.138606 11 6 0 -0.886589 -1.561881 0.255929 12 6 0 -1.438691 0.801544 1.026229 13 6 0 -3.038262 -0.457416 -0.476343 14 6 0 -0.805197 -2.513051 -0.941190 15 6 0 0.478580 -1.382909 0.865900 16 6 0 -3.968997 -0.908057 0.461434 17 6 0 -3.519370 -0.241668 -1.770110 18 6 0 2.652341 -0.968166 1.054875 19 6 0 -5.304114 -1.135598 0.170118 20 6 0 -4.850938 -0.455906 -2.113839 21 6 0 -3.122939 2.659234 1.391456 22 6 0 2.404347 -1.315434 2.360714 23 6 0 -5.722305 -0.899851 -1.131282 24 6 0 3.949160 -0.565487 0.491104 25 6 0 -2.666626 3.762962 -0.324943 26 6 0 5.113446 -0.519663 1.274034 27 6 0 4.034987 -0.215437 -0.865045 28 6 0 6.325580 -0.136949 0.724166 29 6 0 5.242170 0.168894 -1.426832 30 6 0 6.397467 0.210549 -0.633504 31 6 0 7.645511 0.605732 -1.205339 32 1 0 -1.526747 -2.011927 1.020651 33 1 0 -0.380785 1.026742 1.183409 34 1 0 -1.859951 0.400826 1.948001 35 1 0 -0.152252 -2.099670 -1.711254 36 1 0 -1.796764 -2.677397 -1.370580 37 1 0 -0.403627 -3.479065 -0.624248 38 1 0 -1.072802 1.246450 -1.314457 39 1 0 -2.815695 0.097134 -2.521985 40 1 0 -5.988985 -1.484001 0.933933 41 1 0 -5.210760 -0.284924 -3.122148 42 1 0 -3.536266 2.282160 2.316578 43 1 0 3.087456 -1.360548 3.196784 44 1 0 -2.681019 4.529533 -1.087695 45 1 0 5.079856 -0.785900 2.325188 46 1 0 3.137082 -0.249188 -1.471471 47 1 0 7.218654 -0.105694 1.339044 48 1 0 5.296503 0.437564 -2.476499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753217 4.678896 0.000000 4 O 4.610609 4.273448 6.297596 0.000000 5 N 5.075411 3.634323 6.201240 2.932807 0.000000 6 N 2.562361 5.336958 8.722238 3.130782 4.812564 7 N 5.930094 4.755991 6.548413 2.772397 1.351449 8 N 7.155949 5.002666 6.401414 4.786121 2.189792 9 N 9.352613 12.863469 15.806018 9.565721 11.113455 10 C 3.861225 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369706 2.392979 3.841130 12 C 3.672117 2.970090 6.386067 2.407791 1.449849 13 C 5.017565 2.372172 4.139056 2.420126 2.919243 14 C 3.916350 4.081282 6.380557 2.822981 5.029282 15 C 1.749924 4.146203 7.840103 3.023651 4.307094 16 C 5.229512 1.352089 3.591953 3.738443 3.484895 17 C 6.259356 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260724 9.980203 4.400954 5.660576 19 C 6.536788 2.333944 2.345295 4.868713 4.524345 20 C 7.405308 4.111162 2.355570 4.136345 4.661054 21 C 5.958779 3.844344 6.111225 4.205505 1.342007 22 C 1.711966 6.009102 10.154421 5.140244 5.872863 23 C 7.497861 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641942 11.141431 5.201263 6.619947 25 C 7.072231 5.396381 6.623932 4.017221 2.090271 26 C 4.702261 8.717110 12.437607 6.550912 7.703111 27 C 4.977247 8.088744 11.096379 4.950361 6.757550 28 C 6.077373 9.996803 13.545227 7.479413 8.732893 29 C 6.294724 9.451918 12.319168 6.119391 7.907782 30 C 6.767010 10.332598 13.496812 7.298352 8.829241 31 C 8.191564 11.724177 14.757905 8.525144 10.069762 32 H 2.767123 2.330294 6.076762 3.305078 4.107623 33 H 3.270274 3.895954 7.443228 2.597011 2.072897 34 H 3.416082 2.314082 6.347149 3.356093 2.059650 35 H 4.385222 4.943761 6.933978 2.538188 5.198795 36 H 4.784489 3.887817 5.443683 3.110899 5.176054 37 H 3.821728 4.585055 7.064812 3.852006 5.940642 38 H 5.207869 4.606868 6.389994 0.977358 2.436844 39 H 6.469665 4.494333 4.497723 2.325242 3.851213 40 H 6.938358 2.570340 2.609920 5.841463 5.229209 41 H 8.360995 5.195092 2.599160 4.755766 5.453668 42 H 5.866376 3.475896 6.139641 4.881690 2.131595 43 H 2.446067 6.819536 11.113693 6.185813 6.699393 44 H 8.005363 6.397224 7.120125 4.610694 3.131567 45 H 4.432916 8.676855 12.666671 7.031652 7.907694 46 H 4.909960 7.485554 10.183962 4.052624 6.152621 47 H 6.775318 10.844845 14.532397 8.508114 9.612501 48 H 7.118628 9.940257 12.447216 6.291033 8.248447 6 7 8 9 10 6 N 0.000000 7 N 5.089761 0.000000 8 N 6.962298 2.254271 0.000000 9 N 7.613657 10.720087 12.707058 0.000000 10 C 3.236112 2.974499 4.501571 10.399933 0.000000 11 C 2.497268 4.452080 5.944640 10.054085 1.562109 12 C 3.588684 2.428991 3.609082 10.455305 1.547260 13 C 4.676351 3.424753 4.416834 11.842291 1.535094 14 C 3.025956 5.383632 7.030084 10.099357 2.553950 15 C 1.299056 4.887192 6.495509 8.873634 2.558866 16 C 5.525420 4.317838 4.703353 12.940521 2.577666 17 C 5.504853 3.703321 4.731745 12.237686 2.548779 18 C 1.377625 5.989773 7.754687 6.865811 4.444787 19 C 6.855857 5.240324 5.256026 14.237160 3.867889 20 C 6.839914 4.732892 5.278792 13.590720 3.844864 21 C 6.058793 2.198944 1.324499 12.298793 3.606750 22 C 2.315191 6.470876 7.940542 7.774516 4.816368 23 C 7.399912 5.388163 5.502555 14.509890 4.332982 24 C 2.454884 6.711289 8.606224 5.395748 5.557894 25 C 6.398720 1.323689 1.353553 11.755311 4.127487 26 C 3.746161 7.843339 9.619993 4.833161 6.829794 27 C 2.830905 6.581757 8.659822 4.833696 5.643396 28 C 4.880749 8.714182 10.557408 3.511203 7.934416 29 C 4.216565 7.593141 9.686675 3.511404 6.934839 30 C 5.074062 8.606693 10.592766 2.591969 7.985347 31 C 6.468613 9.742934 11.734379 1.163411 9.304336 32 H 3.329294 4.966596 6.102447 10.940510 2.143366 33 H 2.969591 2.734581 4.159820 9.483043 2.160987 34 H 4.073798 3.303558 3.919815 11.139324 2.194416 35 H 2.799437 5.293514 7.178723 9.319637 2.834082 36 H 4.064422 5.510552 6.986975 11.066632 2.768377 37 H 3.256816 6.387289 7.988642 10.134026 3.502403 38 H 3.793482 1.917584 4.052119 9.746474 1.934177 39 H 5.279790 3.545460 4.959683 11.539048 2.710647 40 H 7.586652 6.078345 5.814870 15.074833 4.730523 41 H 7.581829 5.306063 5.861909 14.000981 4.714302 42 H 6.412358 3.228129 2.153225 12.904710 4.016952 43 H 3.359316 7.332647 8.684122 7.746325 5.836286 44 H 7.099962 2.103223 2.150471 11.915398 4.961060 45 H 4.111234 8.212534 9.824417 5.633537 7.107011 46 H 2.449647 5.895722 8.055580 5.652301 4.884093 47 H 5.847289 9.635832 11.396543 3.494430 8.904186 48 H 4.844802 7.772565 9.929859 3.495001 7.274335 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070553 0.000000 15 C 1.505915 2.910923 3.876382 2.488147 0.000000 16 C 3.157683 3.105508 1.395984 3.814838 4.491105 17 C 3.574819 3.638273 1.397084 3.634972 4.922863 18 C 3.676253 4.457492 5.915104 4.280831 2.221027 19 C 4.438875 4.407600 2.451923 4.834525 5.829651 20 C 4.749215 4.804648 2.442783 4.687746 6.175916 21 C 4.910041 2.533988 3.634466 6.129086 5.439308 22 C 3.914219 4.585999 6.197345 4.757943 2.438770 23 C 5.074129 5.089101 2.797995 5.178465 6.532462 24 C 4.942932 5.584270 7.054907 5.333703 3.585189 25 C 5.644458 3.479007 4.239413 6.575182 6.147391 26 C 6.174396 6.688609 8.337748 6.626548 4.732203 27 C 5.224118 5.879823 7.088054 5.358378 4.123978 28 C 7.366482 7.826616 9.445923 7.698523 5.979960 29 C 6.587029 7.145045 8.358305 6.633199 5.509674 30 C 7.549177 8.031772 9.460648 7.706558 6.310352 31 C 8.923596 9.356333 10.761260 9.011717 7.720727 32 H 1.094140 2.814854 2.634800 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150202 2.577933 34 H 2.768170 1.089816 2.828858 4.236816 3.133909 35 H 2.167550 4.191155 3.542747 1.090972 2.748347 36 H 2.172171 4.239804 2.696163 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718952 38 H 3.222966 2.410525 2.732879 3.787451 3.751569 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147835 5.092878 3.427757 5.607734 6.468713 41 H 5.633869 5.711213 3.427796 5.397232 7.034109 42 H 5.103304 2.873507 3.943816 6.408263 5.626383 43 H 4.947948 5.465524 7.199439 5.796881 3.498536 44 H 6.490812 4.462058 5.036967 7.289593 6.982591 45 H 6.362582 6.833647 8.594203 6.948822 4.863917 46 H 4.571324 5.317917 6.258476 4.576881 3.717023 47 H 8.305936 8.710370 10.422268 8.681994 6.876317 48 H 7.049437 7.600291 8.618000 6.949391 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648151 6.826299 0.000000 19 C 1.385343 2.783685 8.007247 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782370 4.309047 6.828263 4.544220 4.997717 22 C 6.662787 7.301171 1.373794 8.015699 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925620 7.810051 1.470282 9.276376 9.178206 25 C 4.912534 4.341975 7.251129 5.585456 5.076438 26 C 9.126990 9.158035 2.511219 10.493977 10.524765 27 C 8.142668 7.608426 2.482822 9.441243 8.976468 28 C 10.326760 10.156546 3.780605 11.685635 11.535621 29 C 9.464195 8.777869 3.762844 10.745979 10.135738 30 C 10.483976 9.991998 4.273870 11.806139 11.364953 31 C 11.830743 11.211227 5.702409 13.138375 12.574326 32 H 2.737853 3.859107 4.307596 3.969869 4.826642 33 H 4.140044 4.492533 3.632634 5.471895 5.749118 34 H 2.893291 4.121992 4.799229 4.169379 5.116497 35 H 4.550610 3.846182 4.098477 5.568723 4.994164 36 H 3.347452 3.009945 5.347788 4.129455 3.849082 37 H 4.527765 4.636981 4.296860 5.489775 5.580049 38 H 4.022889 2.899622 4.939124 5.077609 4.220348 39 H 3.352806 1.084095 6.620288 3.867722 2.148174 40 H 2.152979 3.867071 8.657553 1.083442 3.411898 41 H 3.843479 2.165798 8.929877 3.401673 1.084156 42 H 3.715683 4.803229 7.103194 4.406092 5.371589 43 H 7.581584 8.340987 2.220599 8.923550 9.593705 44 H 5.798800 4.892125 7.953617 6.368393 5.533185 45 H 9.239602 9.540144 2.745860 10.611006 10.882763 46 H 7.393686 6.663152 2.671016 8.644902 8.016473 47 H 11.250667 11.179914 4.655730 12.619303 12.558666 48 H 9.812830 8.870172 4.630148 11.038681 10.193152 21 22 23 24 25 21 C 0.000000 22 C 6.876652 0.000000 23 C 5.078188 8.854898 0.000000 24 C 7.824580 2.538564 9.812297 0.000000 25 C 2.091044 7.662743 5.632866 7.947958 0.000000 26 C 8.829338 3.025448 11.106015 1.403794 9.023698 27 C 8.036880 3.778161 9.784889 1.403225 7.812233 28 C 9.876155 4.409443 12.213773 2.425971 9.857469 29 C 9.171674 4.960038 11.020403 2.426864 8.756743 30 C 10.036666 5.219097 12.180707 2.803780 9.740258 31 C 11.265866 6.624002 13.452537 4.232337 10.820507 32 H 4.950260 4.211220 4.844609 5.688425 6.038153 33 H 3.198081 3.824761 6.131997 4.665073 3.871317 34 H 2.646750 4.615206 5.107986 6.066473 4.137748 35 H 6.410846 4.871565 5.727252 4.901600 6.527970 36 H 6.153634 5.781594 4.315878 6.398569 6.582419 37 H 7.009739 4.634222 5.932771 5.355344 7.593267 38 H 3.677090 5.671040 5.124259 5.635892 3.138829 39 H 4.687620 7.285941 3.372894 7.435122 4.276391 40 H 5.058650 8.515406 2.162745 9.990320 6.336676 41 H 5.779246 9.439999 2.145544 9.850810 5.539166 42 H 1.081145 6.945179 5.176070 8.214198 3.150664 43 H 7.614910 1.080595 9.826305 2.948789 8.471267 44 H 3.136799 8.480337 6.223306 8.509472 1.081494 45 H 8.945762 2.727640 11.342260 2.165853 9.366073 46 H 7.472827 4.044678 8.889760 2.147374 7.148070 47 H 10.704958 5.068020 13.198545 3.408812 10.744957 48 H 9.528058 5.902219 11.180894 3.410001 8.893755 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452740 1.428558 32 H 6.810522 6.141345 8.078520 7.520931 8.394570 33 H 5.708428 5.023765 6.822054 6.258345 7.064845 34 H 7.066102 6.560740 8.293968 7.866602 8.653631 35 H 6.255872 4.668981 7.193459 5.858931 7.028334 36 H 7.707191 6.350286 8.764377 7.592834 8.719457 37 H 6.542142 5.514576 7.633491 6.769547 7.737455 38 H 6.934631 5.331847 7.797810 6.407233 7.572431 39 H 8.812575 7.055140 9.703361 8.132263 9.405402 40 H 11.149420 10.262826 12.389797 11.595004 12.599704 41 H 11.223669 9.517520 12.161545 10.599236 11.882331 42 H 9.151755 8.583973 10.278320 9.774454 10.567573 43 H 2.916965 4.325222 4.253996 5.325393 5.300530 44 H 9.582579 8.226120 10.304257 9.050255 10.063738 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384795 3.251650 0.000000 34 H 10.016953 2.606220 1.778850 0.000000 35 H 8.269235 3.059450 4.266819 4.749617 0.000000 36 H 9.998139 2.496747 4.716831 4.526857 1.776020 37 H 9.044990 2.473780 4.854940 4.877592 1.774120 38 H 8.742506 4.034330 2.601248 3.460971 3.493047 39 H 10.555996 4.319698 4.530221 4.581098 3.546429 40 H 13.958615 4.494195 6.149632 4.650788 6.437663 41 H 13.028858 5.806658 6.602041 6.115929 5.556296 42 H 11.842569 4.914954 3.580113 2.546624 6.846562 43 H 6.634818 5.143026 4.667068 5.398030 5.927127 44 H 11.047501 6.969087 4.766396 5.189974 7.122487 45 H 4.580813 6.844864 5.865828 7.050640 6.737493 46 H 4.596481 5.573977 4.588221 6.089799 3.781732 47 H 2.676233 8.956402 7.684927 9.113093 8.222561 48 H 2.676185 8.049024 6.780387 8.413821 6.059050 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990469 4.822310 0.000000 39 H 3.172062 4.712608 2.411789 0.000000 40 H 4.930486 6.132246 6.056358 4.951074 0.000000 41 H 4.521868 6.288925 4.768181 2.498500 4.300607 42 H 6.420140 7.187044 4.508410 5.357729 4.702287 43 H 6.815461 5.592500 6.667494 8.347236 9.355079 44 H 7.266483 8.339002 3.662843 4.660632 7.154874 45 H 8.032706 6.783870 7.431869 9.306695 11.177754 46 H 5.499928 4.866879 4.470427 6.054674 9.518184 47 H 9.758764 8.563487 8.810085 10.753457 13.285539 48 H 7.825629 7.159768 6.524774 8.119465 11.945111 41 42 43 44 45 41 H 0.000000 42 H 6.242884 0.000000 43 H 10.485526 7.610372 0.000000 44 H 5.806685 4.167878 9.291131 0.000000 45 H 11.654237 9.146072 2.249347 10.006637 0.000000 46 H 8.509553 8.080261 4.798977 7.538817 4.298494 47 H 13.206994 11.060095 4.700282 11.197228 2.451451 48 H 10.551845 10.217334 6.348167 9.072697 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741425 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2524390746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3642 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3144 592. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000516 -0.000003154 -0.000001949 2 9 0.000000319 -0.000002313 -0.000000749 3 9 -0.000000116 0.000001443 -0.000000226 4 8 -0.000000201 0.000001554 0.000000623 5 7 0.000000086 -0.000000865 0.000002694 6 7 0.000000244 -0.000000157 -0.000001400 7 7 -0.000000285 0.000000425 0.000003889 8 7 -0.000000140 -0.000000979 0.000005253 9 7 -0.000000284 0.000002395 -0.000000003 10 6 -0.000000009 0.000000169 0.000000023 11 6 0.000000121 -0.000000449 -0.000001791 12 6 0.000000059 -0.000001286 0.000001332 13 6 0.000000029 0.000000396 0.000000106 14 6 -0.000000045 0.000001088 -0.000002833 15 6 0.000000164 -0.000001052 -0.000001632 16 6 0.000000117 -0.000000791 -0.000000395 17 6 -0.000000361 0.000002017 0.000000197 18 6 0.000000194 -0.000001267 -0.000001350 19 6 -0.000000019 -0.000000469 -0.000000600 20 6 -0.000000257 0.000002353 0.000000296 21 6 0.000000086 -0.000002032 0.000003921 22 6 0.000000352 -0.000002767 -0.000001941 23 6 -0.000000117 0.000001091 -0.000000134 24 6 0.000000042 -0.000000456 -0.000001163 25 6 -0.000000007 0.000000047 0.000004996 26 6 0.000000213 -0.000001355 -0.000001261 27 6 -0.000000107 0.000001189 -0.000000669 28 6 0.000000128 -0.000000634 -0.000001020 29 6 -0.000000206 0.000001972 -0.000000452 30 6 -0.000000123 0.000001017 -0.000000516 31 6 -0.000000186 0.000001816 -0.000000266 32 1 0.000000182 -0.000001346 -0.000002092 33 1 0.000000150 -0.000001528 0.000001419 34 1 0.000000250 -0.000002538 0.000000921 35 1 -0.000000148 0.000002086 -0.000002443 36 1 -0.000000108 0.000001575 -0.000002921 37 1 0.000000072 0.000000707 -0.000004090 38 1 -0.000000245 0.000001510 0.000001811 39 1 -0.000000379 0.000002956 0.000000647 40 1 0.000000217 -0.000001439 -0.000000831 41 1 -0.000000424 0.000003575 0.000000556 42 1 0.000000187 -0.000003053 0.000003500 43 1 0.000000445 -0.000003806 -0.000002092 44 1 -0.000000381 0.000001206 0.000006091 45 1 0.000000357 -0.000002664 -0.000001619 46 1 -0.000000217 0.000001917 -0.000000664 47 1 0.000000204 -0.000001350 -0.000001075 48 1 -0.000000369 0.000003243 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006091 RMS 0.000001643 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 0.000000041 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= -2.46D-11 DEPred=-3.25D-12 R= 7.56D+00 Trust test= 7.56D+00 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-2.45498375D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621608D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85445 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92019 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 0.00000 0.00000 1.90527 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 -0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14048 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72556 0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00000 -0.00000 -3.11946 D13 2.12778 -0.00000 0.00000 -0.00001 -0.00001 2.12777 D14 -2.06822 -0.00000 0.00000 -0.00001 -0.00001 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00001 -0.00001 -0.01047 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00001 -0.00001 -3.13712 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24659 D32 -2.98885 -0.00000 0.00000 -0.00001 -0.00001 -2.98886 D33 -2.99463 -0.00000 0.00000 -0.00001 -0.00001 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82351 D35 1.22424 -0.00000 0.00000 -0.00001 -0.00001 1.22423 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00001 1.17166 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89264 -0.00000 0.00000 -0.00001 -0.00001 -0.89265 D39 1.15748 -0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01310 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07252 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06209 D62 -1.02573 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 -0.00003 -0.00003 1.92716 D64 -1.24574 -0.00000 0.00000 -0.00003 -0.00003 -1.24577 D65 -2.17266 -0.00000 0.00000 -0.00003 -0.00003 -2.17268 D66 0.93760 -0.00000 0.00000 -0.00003 -0.00003 0.93757 D67 -0.11051 -0.00000 0.00000 -0.00002 -0.00002 -0.11054 D68 2.99974 -0.00000 0.00000 -0.00003 -0.00003 2.99972 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00001 0.00001 -3.14053 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12055 0.00000 0.00000 -0.00001 -0.00001 -3.12056 D90 0.02137 0.00000 0.00000 -0.00001 -0.00001 0.02135 D91 0.01993 0.00000 0.00000 -0.00002 -0.00002 0.01991 D92 -3.12134 -0.00000 0.00000 -0.00002 -0.00002 -3.12136 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00198 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13989 -0.00000 0.00000 0.00000 0.00000 3.13989 D112 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 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 0.000042 0.000004 NO Predicted change in Energy=-8.125504D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713750 2.562428 2 9 0 -3.569251 -1.143981 1.731339 3 9 0 -7.010163 -1.112408 -1.439023 4 8 0 -0.873668 0.291299 -1.258002 5 7 0 -2.131491 2.040656 0.731717 6 7 0 1.550478 -1.017436 0.229467 7 7 0 -1.824221 2.743519 -0.380929 8 7 0 -3.485780 3.761310 0.752677 9 7 0 8.661962 0.927480 -1.671028 10 6 0 -1.561459 -0.209425 -0.138595 11 6 0 -0.886580 -1.561858 0.255932 12 6 0 -1.438715 0.801554 1.026251 13 6 0 -3.038260 -0.457409 -0.476345 14 6 0 -0.805182 -2.513020 -0.941192 15 6 0 0.478587 -1.382877 0.865903 16 6 0 -3.968996 -0.908073 0.461419 17 6 0 -3.519361 -0.241652 -1.770113 18 6 0 2.652350 -0.968140 1.054875 19 6 0 -5.304108 -1.135627 0.170091 20 6 0 -4.850924 -0.455903 -2.113855 21 6 0 -3.122996 2.659214 1.391480 22 6 0 2.404351 -1.315382 2.360720 23 6 0 -5.722292 -0.899870 -1.131310 24 6 0 3.949174 -0.565484 0.491098 25 6 0 -2.666679 3.762968 -0.324902 26 6 0 5.113455 -0.519640 1.274033 27 6 0 4.035010 -0.215482 -0.865062 28 6 0 6.325595 -0.136951 0.724159 29 6 0 5.242199 0.168823 -1.426856 30 6 0 6.397491 0.210499 -0.633523 31 6 0 7.645541 0.605654 -1.205366 32 1 0 -1.526735 -2.011912 1.020651 33 1 0 -0.380813 1.026764 1.183440 34 1 0 -1.859977 0.400822 1.948017 35 1 0 -0.152243 -2.099628 -1.711255 36 1 0 -1.796748 -2.677375 -1.370580 37 1 0 -0.403599 -3.479031 -0.624257 38 1 0 -1.072812 1.246488 -1.314427 39 1 0 -2.815686 0.097168 -2.521980 40 1 0 -5.988980 -1.484048 0.933897 41 1 0 -5.210741 -0.284914 -3.122164 42 1 0 -3.536327 2.282123 2.316593 43 1 0 3.087458 -1.360484 3.196791 44 1 0 -2.681076 4.529548 -1.087646 45 1 0 5.079858 -0.785839 2.325196 46 1 0 3.137109 -0.249250 -1.471493 47 1 0 7.218665 -0.105680 1.339041 48 1 0 5.296539 0.437455 -2.476532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610591 4.273448 6.297597 0.000000 5 N 5.075385 3.634324 6.201239 2.932807 0.000000 6 N 2.562361 5.336970 8.722238 3.130788 4.812596 7 N 5.930065 4.755992 6.548414 2.772398 1.351449 8 N 7.155923 5.002662 6.401402 4.786119 2.189792 9 N 9.352614 12.863499 15.806026 9.565749 11.113549 10 C 3.861212 2.898495 5.674052 1.406006 2.478960 11 C 2.833156 3.090011 6.369705 2.392980 3.841130 12 C 3.672093 2.970090 6.386067 2.407790 1.449849 13 C 5.017560 2.372172 4.139056 2.420126 2.919241 14 C 3.916362 4.081270 6.380544 2.822988 5.029283 15 C 1.749924 4.146208 7.840103 3.023646 4.307098 16 C 5.229512 1.352089 3.591953 3.738444 3.484894 17 C 6.259351 3.616193 3.612967 2.746996 3.659818 18 C 2.537978 6.260737 9.980205 4.400953 5.660602 19 C 6.536791 2.333944 2.345295 4.868713 4.524345 20 C 7.405306 4.111162 2.355570 4.136346 4.661052 21 C 5.958755 3.844339 6.111215 4.205503 1.342007 22 C 1.711966 6.009111 10.154423 5.140231 5.872861 23 C 7.497862 3.590255 1.341071 4.994406 5.001141 24 C 3.979086 7.641961 11.141434 5.201272 6.619996 25 C 7.072203 5.396380 6.623927 4.017220 2.090271 26 C 4.702261 8.717127 12.437610 6.550913 7.703146 27 C 4.977248 8.088770 11.096385 4.950389 6.757633 28 C 6.077373 9.996824 13.545232 7.479421 8.732945 29 C 6.294725 9.451946 12.319174 6.119423 7.907876 30 C 6.767011 10.332625 13.496818 7.298373 8.829320 31 C 8.191564 11.724206 14.757912 8.525169 10.069850 32 H 2.767126 2.330290 6.076766 3.305078 4.107617 33 H 3.270242 3.895954 7.443228 2.597009 2.072897 34 H 3.416062 2.314084 6.347150 3.356093 2.059650 35 H 4.385235 4.943749 6.933958 2.538193 5.198797 36 H 4.784499 3.887797 5.443666 3.110912 5.176053 37 H 3.821749 4.585045 7.064802 3.852011 5.940642 38 H 5.207846 4.606869 6.389996 0.977358 2.436845 39 H 6.469658 4.494334 4.497722 2.325244 3.851210 40 H 6.938362 2.570340 2.609920 5.841464 5.229209 41 H 8.360992 5.195092 2.599159 4.755768 5.453665 42 H 5.866356 3.475888 6.139627 4.881687 2.131596 43 H 2.446067 6.819545 11.113697 6.185798 6.699386 44 H 8.005334 6.397223 7.120121 4.610694 3.131566 45 H 4.432915 8.676866 12.666672 7.031643 7.907705 46 H 4.909962 7.485582 10.183969 4.052666 6.152719 47 H 6.775318 10.844865 14.532401 8.508118 9.612545 48 H 7.118629 9.940288 12.447224 6.291075 8.248560 6 7 8 9 10 6 N 0.000000 7 N 5.089790 0.000000 8 N 6.962331 2.254271 0.000000 9 N 7.613658 10.720185 12.707185 0.000000 10 C 3.236124 2.974500 4.501568 10.399963 0.000000 11 C 2.497268 4.452081 5.944637 10.054085 1.562109 12 C 3.588714 2.428991 3.609081 10.455374 1.547260 13 C 4.676357 3.424753 4.416826 11.842313 1.535094 14 C 3.025945 5.383636 7.030079 10.099332 2.553951 15 C 1.299056 4.887193 6.495513 8.873634 2.558866 16 C 5.525428 4.317839 4.703346 12.940544 2.577666 17 C 5.504855 3.703320 4.731733 12.237701 2.548779 18 C 1.377625 5.989793 7.754718 6.865811 4.444795 19 C 6.855862 5.240326 5.256017 14.237178 3.867888 20 C 6.839914 4.732892 5.278779 13.590729 3.844864 21 C 6.058827 2.198945 1.324499 12.298906 3.606746 22 C 2.315191 6.470868 7.940544 7.774517 4.816364 23 C 7.399913 5.388165 5.502544 14.509902 4.332982 24 C 2.454884 6.711335 8.606283 5.395748 5.557910 25 C 6.398750 1.323689 1.353553 11.755431 4.127485 26 C 3.746161 7.843369 9.620040 4.833161 6.829804 27 C 2.830906 6.581843 8.659921 4.833696 5.643426 28 C 4.880750 8.714231 10.557477 3.511202 7.934432 29 C 4.216565 7.593241 9.686792 3.511404 6.934872 30 C 5.074063 8.606773 10.592868 2.591969 7.985372 31 C 6.468613 9.743025 11.734496 1.163411 9.304364 32 H 3.329293 4.966593 6.102439 10.940508 2.143366 33 H 2.969631 2.734579 4.159821 9.483123 2.160987 34 H 4.073828 3.303558 3.919815 11.139392 2.194417 35 H 2.799429 5.293520 7.178720 9.319614 2.834081 36 H 4.064415 5.510559 6.986967 11.066610 2.768380 37 H 3.256795 6.387293 7.988637 10.133976 3.502404 38 H 3.793496 1.917586 4.052118 9.746525 1.934177 39 H 5.279791 3.545459 4.959672 11.539061 2.710647 40 H 7.586657 6.078348 5.814863 15.074853 4.730523 41 H 7.581827 5.306062 5.861895 14.000985 4.714302 42 H 6.412392 3.228129 2.153226 12.904822 4.016947 43 H 3.359316 7.332633 8.684119 7.746324 5.836280 44 H 7.099990 2.103223 2.150471 11.915524 4.961059 45 H 4.111233 8.212538 9.824435 5.633537 7.107011 46 H 2.449648 5.895828 8.055692 5.652301 4.884132 47 H 5.847290 9.635871 11.396603 3.494429 8.904198 48 H 4.844802 7.772689 9.930001 3.495001 7.274375 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530084 0.000000 14 C 1.531156 3.906226 3.070547 0.000000 15 C 1.505915 2.910928 3.876382 2.488147 0.000000 16 C 3.157681 3.105508 1.395984 3.814826 4.491107 17 C 3.574820 3.638272 1.397085 3.634968 4.922862 18 C 3.676253 4.457516 5.915110 4.280825 2.221027 19 C 4.438873 4.407601 2.451923 4.834511 5.829653 20 C 4.749215 4.804647 2.442783 4.687739 6.175915 21 C 4.910038 2.533987 3.634458 6.129080 5.439314 22 C 3.914219 4.585999 6.197344 4.757947 2.438770 23 C 5.074128 5.089101 2.797996 5.178453 6.532462 24 C 4.942932 5.584311 7.054917 5.333690 3.585189 25 C 5.644457 3.479006 4.239409 6.575182 6.147393 26 C 6.174396 6.688638 8.337755 6.626541 4.732203 27 C 5.224118 5.879890 7.088073 5.358352 4.123979 28 C 7.366483 7.826657 9.445935 7.698511 5.979960 29 C 6.587030 7.145117 8.358327 6.633171 5.509674 30 C 7.549177 8.031832 9.460666 7.706537 6.310353 31 C 8.923597 9.356399 10.761281 9.011693 7.720727 32 H 1.094141 2.814849 2.634803 2.149553 2.107356 33 H 2.795896 1.092971 3.466941 4.150207 2.577939 34 H 2.768170 1.089816 2.828859 4.236814 3.133917 35 H 2.167550 4.191159 3.542737 1.090972 2.748349 36 H 2.172171 4.239804 2.696157 1.092973 3.443070 37 H 2.164153 4.703090 4.011673 1.093112 2.718950 38 H 3.222967 2.410524 2.732880 3.787457 3.751565 39 H 3.767042 3.870679 2.131131 3.654326 4.951820 40 H 5.147832 5.092879 3.427757 5.607718 6.468716 41 H 5.633869 5.711212 3.427796 5.397226 7.034107 42 H 5.103300 2.873506 3.943806 6.408253 5.626390 43 H 4.947948 5.465519 7.199437 5.796886 3.498535 44 H 6.490811 4.462057 5.036964 7.289594 6.982592 45 H 6.362582 6.833657 8.594204 6.948822 4.863916 46 H 4.571325 5.317996 6.258501 4.576847 3.717024 47 H 8.305936 8.710404 10.422276 8.681985 6.876317 48 H 7.049437 7.600375 8.618027 6.949357 6.139881 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648159 6.826299 0.000000 19 C 1.385344 2.783685 8.007254 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782362 4.309037 6.828295 4.544212 4.997705 22 C 6.662792 7.301167 1.373794 8.015704 8.567353 23 C 2.368734 2.386258 8.655558 1.387120 1.386285 24 C 7.925633 7.810055 1.470282 9.276386 9.178208 25 C 4.912531 4.341968 7.251154 5.585453 5.076431 26 C 9.127000 9.158036 2.511219 10.493986 10.524765 27 C 8.142687 7.608438 2.482822 9.441258 8.976475 28 C 10.326774 10.156550 3.780605 11.685647 11.535624 29 C 9.464217 8.777884 3.762844 10.745995 10.135747 30 C 10.483995 9.992009 4.273870 11.806154 11.364960 31 C 11.830765 11.211240 5.702409 13.138392 12.574334 32 H 2.737853 3.859112 4.307596 3.969871 4.826647 33 H 4.140044 4.492532 3.632664 5.471896 5.749117 34 H 2.893292 4.121992 4.799255 4.169381 5.116497 35 H 4.550596 3.846170 4.098474 5.568705 4.994148 36 H 3.347434 3.009945 5.347783 4.129435 3.849076 37 H 4.527756 4.636980 4.296846 5.489765 5.580045 38 H 4.022890 2.899623 4.939130 5.077611 4.220349 39 H 3.352806 1.084095 6.620286 3.867723 2.148173 40 H 2.152978 3.867071 8.657561 1.083442 3.411898 41 H 3.843479 2.165798 8.929874 3.401672 1.084156 42 H 3.715672 4.803217 7.103229 4.406079 5.371575 43 H 7.581588 8.340982 2.220599 8.923556 9.593703 44 H 5.798798 4.892119 7.953640 6.368391 5.533179 45 H 9.239608 9.540140 2.745859 10.611012 10.882759 46 H 7.393709 6.663170 2.671017 8.644918 8.016483 47 H 11.250681 11.179916 4.655730 12.619314 12.558667 48 H 9.812856 8.870192 4.630148 11.038701 10.193165 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078178 8.854900 0.000000 24 C 7.824637 2.538564 9.812302 0.000000 25 C 2.091044 7.662738 5.632862 7.948010 0.000000 26 C 8.829384 3.025448 11.106019 1.403795 9.023736 27 C 8.036971 3.778161 9.784898 1.403225 7.812329 28 C 9.876220 4.409442 12.213779 2.425971 9.857529 29 C 9.171780 4.960038 11.020414 2.426864 8.756856 30 C 10.036758 5.219097 12.180717 2.803780 9.740352 31 C 11.265971 6.624003 13.452548 4.232338 10.820616 32 H 4.950251 4.211220 4.844613 5.688423 6.038148 33 H 3.198083 3.824758 6.131997 4.665124 3.871317 34 H 2.646749 4.615211 5.107987 6.066514 4.137747 35 H 6.410844 4.871570 5.727233 4.901590 6.527971 36 H 6.153624 5.781596 4.315863 6.398558 6.582420 37 H 7.009734 4.634226 5.932762 5.355316 7.593267 38 H 3.677088 5.671027 5.124261 5.635912 3.138828 39 H 4.687610 7.285934 3.372894 7.435124 4.276383 40 H 5.058643 8.515414 2.162745 9.990331 6.336674 41 H 5.779235 9.439995 2.145544 9.850808 5.539159 42 H 1.081145 6.945189 5.176056 8.214257 3.150664 43 H 7.614910 1.080595 9.826307 2.948789 8.471256 44 H 3.136799 8.480329 6.223302 8.509523 1.081494 45 H 8.945782 2.727639 11.342261 2.165852 9.366082 46 H 7.472930 4.044678 8.889771 2.147375 7.148183 47 H 10.705014 5.068020 13.198551 3.408812 10.745007 48 H 9.528184 5.902219 11.180908 3.410001 8.893896 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718333 2.452913 2.452740 1.428558 32 H 6.810521 6.141343 8.078519 7.520928 8.394568 33 H 5.708463 5.023847 6.822102 6.258432 7.064917 34 H 7.066135 6.560802 8.294011 7.866670 8.653690 35 H 6.255868 4.668955 7.193450 5.858904 7.028315 36 H 7.707185 6.350265 8.764367 7.592811 8.719439 37 H 6.542124 5.514526 7.633464 6.769494 7.737413 38 H 6.934640 5.331898 7.797831 6.407290 7.572472 39 H 8.812573 7.055152 9.703362 8.132277 9.405410 40 H 11.149432 10.262840 12.389810 11.595021 12.599720 41 H 11.223666 9.517523 12.161544 10.599240 11.882332 42 H 9.151805 8.584061 10.278388 9.774557 10.567665 43 H 2.916965 4.325222 4.253995 5.325393 5.300530 44 H 9.582616 8.226218 10.304317 9.050373 10.063835 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146667 3.397595 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794766 0.000000 33 H 8.384872 3.251644 0.000000 34 H 10.017018 2.606213 1.778850 0.000000 35 H 8.269214 3.059450 4.266830 4.749619 0.000000 36 H 9.998119 2.496745 4.716836 4.526851 1.776020 37 H 9.044943 2.473782 4.854944 4.877591 1.774119 38 H 8.742553 4.034329 2.601246 3.460971 3.493052 39 H 10.556007 4.319705 4.530220 4.581098 3.546423 40 H 13.958633 4.494195 6.149632 4.650789 6.437644 41 H 13.028861 5.806664 6.602040 6.115929 5.556281 42 H 11.842673 4.914943 3.580116 2.546623 6.846556 43 H 6.634818 5.143026 4.667059 5.398032 5.927134 44 H 11.047615 6.969083 4.766396 5.189973 7.122489 45 H 4.580813 6.844864 5.865839 7.050655 6.737497 46 H 4.596481 5.573975 4.588318 6.089869 3.781696 47 H 2.676233 8.956401 7.684966 9.113130 8.222556 48 H 2.676185 8.049022 6.780487 8.413899 6.059015 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990481 4.822315 0.000000 39 H 3.172073 4.712613 2.411790 0.000000 40 H 4.930462 6.132233 6.056360 4.951074 0.000000 41 H 4.521866 6.288922 4.768182 2.498499 4.300606 42 H 6.420125 7.187036 4.508409 5.357718 4.702275 43 H 6.815464 5.592507 6.667477 8.347227 9.355088 44 H 7.266486 8.339003 3.662843 4.660625 7.154873 45 H 8.032707 6.783868 7.431861 9.306687 11.177762 46 H 5.499901 4.866817 4.470497 6.054692 9.518199 47 H 9.758756 8.563466 8.810099 10.753456 13.285553 48 H 7.825599 7.159704 6.524849 8.119485 11.945130 41 42 43 44 45 41 H 0.000000 42 H 6.242869 0.000000 43 H 10.485521 7.610379 0.000000 44 H 5.806678 4.167879 9.291117 0.000000 45 H 11.654230 9.146098 2.249345 10.006643 0.000000 46 H 8.509559 8.080358 4.798977 7.538933 4.298494 47 H 13.206991 11.060157 4.700281 11.197276 2.451451 48 H 10.551852 10.217454 6.348167 9.072847 4.959837 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741433 0.0622860 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2512916602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2255 2102. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 3323 2962. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000422 -0.000003107 -0.000002225 2 9 0.000000264 -0.000002308 -0.000000835 3 9 -0.000000203 0.000001413 -0.000000232 4 8 -0.000000191 0.000001389 0.000000567 5 7 0.000000101 -0.000001221 0.000002987 6 7 0.000000051 -0.000000317 -0.000001374 7 7 -0.000000215 0.000000289 0.000003769 8 7 -0.000000063 -0.000001047 0.000005099 9 7 -0.000000255 0.000002452 -0.000000025 10 6 -0.000000003 0.000000035 0.000000128 11 6 0.000000024 -0.000000319 -0.000001576 12 6 0.000000104 -0.000001302 0.000001301 13 6 -0.000000123 0.000000459 -0.000000152 14 6 -0.000000010 0.000001077 -0.000002892 15 6 0.000000218 -0.000001105 -0.000001623 16 6 0.000000064 -0.000000769 -0.000000317 17 6 -0.000000175 0.000001965 0.000000412 18 6 0.000000086 -0.000001151 -0.000001489 19 6 0.000000196 -0.000000470 -0.000000399 20 6 -0.000000344 0.000002348 0.000000264 21 6 0.000000155 -0.000001831 0.000003810 22 6 0.000000468 -0.000002871 -0.000001840 23 6 -0.000000094 0.000001168 -0.000000266 24 6 0.000000157 -0.000000465 -0.000001075 25 6 -0.000000335 0.000000408 0.000005266 26 6 0.000000179 -0.000001384 -0.000001275 27 6 -0.000000133 0.000001266 -0.000000838 28 6 0.000000077 -0.000000649 -0.000000887 29 6 -0.000000205 0.000001960 -0.000000451 30 6 -0.000000052 0.000001068 -0.000000650 31 6 -0.000000298 0.000001733 -0.000000195 32 1 0.000000287 -0.000001356 -0.000002163 33 1 0.000000117 -0.000001476 0.000001454 34 1 0.000000275 -0.000002491 0.000000857 35 1 -0.000000149 0.000002072 -0.000002455 36 1 -0.000000057 0.000001592 -0.000002894 37 1 0.000000051 0.000000752 -0.000004098 38 1 -0.000000256 0.000001565 0.000001804 39 1 -0.000000354 0.000002942 0.000000654 40 1 0.000000177 -0.000001440 -0.000000834 41 1 -0.000000454 0.000003584 0.000000504 42 1 0.000000250 -0.000003014 0.000003419 43 1 0.000000602 -0.000003824 -0.000001918 44 1 -0.000000351 0.000001178 0.000006066 45 1 0.000000388 -0.000002646 -0.000001566 46 1 -0.000000186 0.000001941 -0.000000624 47 1 0.000000193 -0.000001358 -0.000001050 48 1 -0.000000401 0.000003266 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001643 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 0.000000040 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= 1.64D-11 DEPred=-8.13D-12 R=-2.01D+00 Trust test=-2.01D+00 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.05762174D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621613D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 -0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 -0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 -0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85445 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92019 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89932 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14048 -0.00000 0.00000 -0.00001 -0.00001 3.14047 D5 -2.80482 0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72555 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11946 -0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12777 0.00000 0.00000 0.00001 0.00001 2.12778 D14 -2.06823 0.00000 0.00000 0.00001 0.00001 -2.06822 D15 -0.01047 0.00000 0.00000 0.00001 0.00001 -0.01046 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13712 0.00000 0.00000 0.00001 0.00001 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00001 0.00001 -0.92453 D31 1.24659 0.00000 0.00000 0.00001 0.00001 1.24660 D32 -2.98886 0.00000 0.00000 0.00001 0.00001 -2.98884 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82351 0.00000 0.00000 0.00001 0.00001 -0.82350 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22424 D36 1.17166 0.00000 0.00000 0.00001 0.00001 1.17167 D37 -2.94039 -0.00000 0.00000 0.00001 0.00001 -2.94038 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89264 D39 1.15748 -0.00000 0.00000 -0.00000 -0.00000 1.15747 D40 -0.92715 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12352 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01310 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 -0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06209 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92716 0.00000 0.00000 0.00004 0.00004 1.92721 D64 -1.24577 0.00000 0.00000 0.00004 0.00004 -1.24572 D65 -2.17268 0.00000 0.00000 0.00004 0.00004 -2.17264 D66 0.93757 0.00000 0.00000 0.00004 0.00004 0.93761 D67 -0.11054 0.00000 0.00000 0.00004 0.00004 -0.11050 D68 2.99972 0.00000 0.00000 0.00004 0.00004 2.99976 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 0.00001 0.00001 3.13868 D87 -3.14053 -0.00000 0.00000 -0.00001 -0.00001 -3.14055 D88 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12056 0.00000 0.00000 0.00009 0.00009 -3.12047 D90 0.02135 0.00000 0.00000 0.00009 0.00009 0.02145 D91 0.01991 0.00000 0.00000 0.00010 0.00010 0.02001 D92 -3.12136 0.00000 0.00000 0.00010 0.00010 -3.12126 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00215 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00001 0.00001 -3.14101 D102 0.00198 0.00000 0.00000 0.00001 0.00001 0.00200 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 0.00001 0.00001 -3.13991 D105 3.14126 -0.00000 0.00000 -0.00001 -0.00001 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D107 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13989 0.00000 0.00000 -0.00001 -0.00001 3.13988 D112 -0.00100 0.00000 0.00000 -0.00001 -0.00001 -0.00101 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000582 0.000006 NO RMS Displacement 0.000091 0.000004 NO Predicted change in Energy=-2.046120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713827 2.562428 2 9 0 -3.569246 -1.143935 1.731365 3 9 0 -7.010183 -1.112377 -1.438971 4 8 0 -0.873665 0.291233 -1.258033 5 7 0 -2.131437 2.040656 0.731661 6 7 0 1.550463 -1.017458 0.229479 7 7 0 -1.824163 2.743487 -0.381005 8 7 0 -3.485685 3.761342 0.752598 9 7 0 8.661901 0.927640 -1.670989 10 6 0 -1.561453 -0.209455 -0.138607 11 6 0 -0.886593 -1.561890 0.255943 12 6 0 -1.438682 0.801547 1.026216 13 6 0 -3.038261 -0.457422 -0.476339 14 6 0 -0.805204 -2.513072 -0.941166 15 6 0 0.478577 -1.382917 0.865912 16 6 0 -3.968998 -0.908048 0.461443 17 6 0 -3.519369 -0.241689 -1.770109 18 6 0 2.652338 -0.968175 1.054884 19 6 0 -5.304116 -1.135587 0.170131 20 6 0 -4.850938 -0.455925 -2.113835 21 6 0 -3.122919 2.659253 1.391421 22 6 0 2.404348 -1.315450 2.360721 23 6 0 -5.722306 -0.899854 -1.131272 24 6 0 3.949155 -0.565488 0.491112 25 6 0 -2.666597 3.762958 -0.324991 26 6 0 5.113461 -0.519757 1.274015 27 6 0 4.034956 -0.215335 -0.865013 28 6 0 6.325590 -0.137027 0.724147 29 6 0 5.242134 0.169012 -1.426800 30 6 0 6.397451 0.210578 -0.633497 31 6 0 7.645490 0.605776 -1.205333 32 1 0 -1.526753 -2.011924 1.020669 33 1 0 -0.380775 1.026740 1.183393 34 1 0 -1.859945 0.400842 1.947993 35 1 0 -0.152257 -2.099702 -1.711234 36 1 0 -1.796771 -2.677418 -1.370556 37 1 0 -0.403638 -3.479085 -0.624214 38 1 0 -1.072793 1.246425 -1.314475 39 1 0 -2.815693 0.097101 -2.521989 40 1 0 -5.988988 -1.483978 0.933950 41 1 0 -5.210760 -0.284954 -3.122146 42 1 0 -3.536248 2.282192 2.316548 43 1 0 3.087458 -1.360560 3.196791 44 1 0 -2.680985 4.529520 -1.087752 45 1 0 5.079893 -0.786083 2.325147 46 1 0 3.137034 -0.249017 -1.471418 47 1 0 7.218681 -0.105844 1.339004 48 1 0 5.296446 0.437763 -2.476447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610619 4.273449 6.297596 0.000000 5 N 5.075430 3.634325 6.201243 2.932806 0.000000 6 N 2.562361 5.336955 8.722236 3.130776 4.812550 7 N 5.930111 4.755993 6.548418 2.772396 1.351449 8 N 7.155970 5.002670 6.401421 4.786120 2.189792 9 N 9.352613 12.863453 15.806003 9.565697 11.113401 10 C 3.861235 2.898497 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369705 2.392979 3.841130 12 C 3.672135 2.970090 6.386068 2.407791 1.449849 13 C 5.017572 2.372173 4.139056 2.420126 2.919245 14 C 3.916342 4.081285 6.380557 2.822980 5.029282 15 C 1.749924 4.146203 7.840102 3.023653 4.307093 16 C 5.229518 1.352089 3.591953 3.738444 3.484897 17 C 6.259361 3.616193 3.612967 2.746995 3.659823 18 C 2.537978 6.260722 9.980201 4.400953 5.660569 19 C 6.536792 2.333944 2.345295 4.868712 4.524348 20 C 7.405313 4.111162 2.355570 4.136344 4.661057 21 C 5.958800 3.844347 6.111230 4.205504 1.342007 22 C 1.711966 6.009104 10.154422 5.140250 5.872872 23 C 7.497865 3.590255 1.341071 4.994405 5.001146 24 C 3.979085 7.641936 11.141426 5.201256 6.619927 25 C 7.072250 5.396385 6.623940 4.017219 2.090271 26 C 4.702262 8.717119 12.437613 6.550927 7.703142 27 C 4.977246 8.088718 11.096359 4.950316 6.757459 28 C 6.077374 9.996807 13.545229 7.479420 8.732907 29 C 6.294723 9.451891 12.319146 6.119347 7.907689 30 C 6.767010 10.332586 13.496801 7.298333 8.829200 31 C 8.191563 11.724162 14.757892 8.525122 10.069712 32 H 2.767123 2.330295 6.076760 3.305077 4.107624 33 H 3.270292 3.895953 7.443229 2.597012 2.072897 34 H 3.416101 2.314082 6.347149 3.356093 2.059650 35 H 4.385216 4.943763 6.933980 2.538186 5.198793 36 H 4.784483 3.887821 5.443684 3.110896 5.176054 37 H 3.821714 4.585058 7.064812 3.852005 5.940641 38 H 5.207882 4.606869 6.389995 0.977358 2.436843 39 H 6.469671 4.494333 4.497723 2.325241 3.851214 40 H 6.938361 2.570340 2.609920 5.841463 5.229213 41 H 8.360999 5.195092 2.599160 4.755766 5.453670 42 H 5.866398 3.475899 6.139645 4.881689 2.131596 43 H 2.446068 6.819539 11.113695 6.185819 6.699402 44 H 8.005381 6.397227 7.120134 4.610692 3.131567 45 H 4.432919 8.676880 12.666688 7.031688 7.907776 46 H 4.909957 7.485512 10.183931 4.052543 6.152475 47 H 6.775320 10.844858 14.532405 8.508133 9.612545 48 H 7.118626 9.940218 12.447184 6.290967 8.248312 6 7 8 9 10 6 N 0.000000 7 N 5.089745 0.000000 8 N 6.962283 2.254271 0.000000 9 N 7.613655 10.720024 12.706986 0.000000 10 C 3.236106 2.974499 4.501572 10.399911 0.000000 11 C 2.497268 4.452080 5.944640 10.054082 1.562109 12 C 3.588672 2.428991 3.609082 10.455267 1.547260 13 C 4.676346 3.424755 4.416837 11.842272 1.535094 14 C 3.025961 5.383630 7.030084 10.099368 2.553950 15 C 1.299056 4.887191 6.495508 8.873632 2.558866 16 C 5.525417 4.317841 4.703357 12.940504 2.577667 17 C 5.504850 3.703324 4.731748 12.237667 2.548778 18 C 1.377625 5.989765 7.754679 6.865810 4.444785 19 C 6.855854 5.240328 5.256032 14.237144 3.867889 20 C 6.839911 4.732896 5.278797 13.590702 3.844864 21 C 6.058780 2.198944 1.324499 12.298732 3.606750 22 C 2.315191 6.470884 7.940552 7.774517 4.816372 23 C 7.399909 5.388168 5.502562 14.509874 4.332982 24 C 2.454883 6.711267 8.606200 5.395748 5.557886 25 C 6.398704 1.323689 1.353552 11.755238 4.127487 26 C 3.746160 7.843372 9.620031 4.833161 6.829807 27 C 2.830904 6.581654 8.659715 4.833696 5.643358 28 C 4.880747 8.714196 10.557425 3.511202 7.934422 29 C 4.216563 7.593034 9.686560 3.511404 6.934801 30 C 5.074060 8.606644 10.592713 2.591969 7.985330 31 C 6.468610 9.742877 11.734315 1.163411 9.304316 32 H 3.329295 4.966597 6.102449 10.940510 2.143367 33 H 2.969576 2.734581 4.159820 9.483001 2.160987 34 H 4.073789 3.303558 3.919816 11.139291 2.194416 35 H 2.799442 5.293511 7.178722 9.319646 2.834082 36 H 4.064426 5.510552 6.986977 11.066641 2.768377 37 H 3.256825 6.387288 7.988642 10.134050 3.502403 38 H 3.793473 1.917582 4.052117 9.746435 1.934177 39 H 5.279786 3.545463 4.959685 11.539028 2.710646 40 H 7.586649 6.078350 5.814877 15.074819 4.730523 41 H 7.581827 5.306067 5.861914 14.000963 4.714302 42 H 6.412346 3.228129 2.153226 12.904654 4.016953 43 H 3.359316 7.332656 8.684133 7.746326 5.836291 44 H 7.099945 2.103223 2.150471 11.915317 4.961060 45 H 4.111232 8.212619 9.824516 5.633537 7.107043 46 H 2.449645 5.895555 8.055411 5.652301 4.884028 47 H 5.847288 9.635878 11.396598 3.494430 8.904202 48 H 4.844800 7.772407 9.929689 3.495001 7.274281 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906224 3.070554 0.000000 15 C 1.505916 2.910922 3.876381 2.488147 0.000000 16 C 3.157683 3.105508 1.395984 3.814840 4.491104 17 C 3.574818 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457487 5.915103 4.280832 2.221027 19 C 4.438875 4.407601 2.451923 4.834527 5.829650 20 C 4.749214 4.804648 2.442783 4.687746 6.175916 21 C 4.910041 2.533988 3.634468 6.129087 5.439308 22 C 3.914220 4.586007 6.197348 4.757939 2.438770 23 C 5.074129 5.089102 2.797995 5.178465 6.532461 24 C 4.942931 5.584256 7.054901 5.333707 3.585188 25 C 5.644458 3.479007 4.239416 6.575181 6.147390 26 C 6.174395 6.688634 8.337758 6.626532 4.732203 27 C 5.224116 5.879754 7.088023 5.358409 4.123976 28 C 7.366480 7.826628 9.445927 7.698512 5.979959 29 C 6.587027 7.144977 8.358274 6.633227 5.509672 30 C 7.549174 8.031742 9.460634 7.706566 6.310350 31 C 8.923594 9.356298 10.761243 9.011727 7.720725 32 H 1.094140 2.814855 2.634799 2.149553 2.107356 33 H 2.795893 1.092971 3.466942 4.150200 2.577931 34 H 2.768170 1.089816 2.828857 4.236817 3.133909 35 H 2.167550 4.191154 3.542749 1.090972 2.748347 36 H 2.172171 4.239805 2.696164 1.092973 3.443070 37 H 2.164153 4.703089 4.011677 1.093112 2.718951 38 H 3.222966 2.410525 2.732880 3.787450 3.751570 39 H 3.767039 3.870680 2.131130 3.654322 4.951822 40 H 5.147835 5.092879 3.427757 5.607736 6.468712 41 H 5.633868 5.711214 3.427796 5.397231 7.034109 42 H 5.103306 2.873507 3.943818 6.408265 5.626384 43 H 4.947949 5.465532 7.199443 5.796877 3.498536 44 H 6.490811 4.462058 5.036970 7.289591 6.982589 45 H 6.362581 6.833712 8.594229 6.948789 4.863917 46 H 4.571321 5.317805 6.258425 4.576937 3.717019 47 H 8.305934 8.710404 10.422281 8.681973 6.876316 48 H 7.049434 7.600193 8.617954 6.949435 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648149 6.826298 0.000000 19 C 1.385343 2.783685 8.007245 0.000000 20 C 2.759401 1.391805 8.161025 2.425656 0.000000 21 C 3.782373 4.309049 6.828256 4.544225 4.997720 22 C 6.662790 7.301174 1.373794 8.015700 8.567357 23 C 2.368734 2.386257 8.655554 1.387120 1.386284 24 C 7.925615 7.810045 1.470282 9.276371 9.178201 25 C 4.912538 4.341979 7.251121 5.585462 5.076444 26 C 9.126998 9.158044 2.511219 10.493984 10.524773 27 C 8.142641 7.608398 2.482821 9.441220 8.976444 28 C 10.326763 10.156549 3.780605 11.685637 11.535624 29 C 9.464167 8.777839 3.762843 10.745955 10.135712 30 C 10.483963 9.991984 4.273869 11.806127 11.364941 31 C 11.830728 11.211210 5.702408 13.138361 12.574310 32 H 2.737852 3.859105 4.307597 3.969868 4.826640 33 H 4.140044 4.492534 3.632627 5.471896 5.749119 34 H 2.893290 4.121991 4.799225 4.169379 5.116496 35 H 4.550613 3.846183 4.098477 5.568725 4.994166 36 H 3.347455 3.009944 5.347789 4.129458 3.849082 37 H 4.527767 4.636980 4.296862 5.489777 5.580048 38 H 4.022890 2.899624 4.939121 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867722 2.148174 40 H 2.152979 3.867071 8.657551 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715686 4.803230 7.103188 4.406095 5.371591 43 H 7.581587 8.340990 2.220599 8.923552 9.593708 44 H 5.798804 4.892130 7.953608 6.368400 5.533191 45 H 9.239626 9.540167 2.745860 10.611027 10.882783 46 H 7.393644 6.663105 2.671015 8.644865 8.016433 47 H 11.250680 11.179926 4.655730 12.619313 12.558676 48 H 9.812790 8.870127 4.630147 11.038646 10.193113 21 22 23 24 25 21 C 0.000000 22 C 6.876662 0.000000 23 C 5.078192 8.854900 0.000000 24 C 7.824559 2.538564 9.812292 0.000000 25 C 2.091044 7.662751 5.632873 7.947933 0.000000 26 C 8.829373 3.025450 11.106022 1.403794 9.023734 27 C 8.036785 3.778160 9.784867 1.403226 7.812122 28 C 9.876171 4.409444 12.213775 2.425970 9.857485 29 C 9.171574 4.960037 11.020379 2.426864 8.756624 30 C 10.036620 5.219097 12.180696 2.803779 9.740203 31 C 11.265812 6.624003 13.452523 4.232337 10.820440 32 H 4.950262 4.211220 4.844607 5.688425 6.038155 33 H 3.198081 3.824770 6.131998 4.665055 3.871317 34 H 2.646751 4.615214 5.107985 6.066460 4.137748 35 H 6.410846 4.871560 5.727254 4.901603 6.527967 36 H 6.153636 5.781590 4.315879 6.398572 6.582420 37 H 7.009740 4.634214 5.932771 5.355352 7.593267 38 H 3.677088 5.671047 5.124260 5.635879 3.138827 39 H 4.687621 7.285944 3.372894 7.435117 4.276393 40 H 5.058655 8.515407 2.162745 9.990315 6.336683 41 H 5.779249 9.440001 2.145544 9.850805 5.539172 42 H 1.081145 6.945190 5.176073 8.214180 3.150664 43 H 7.614921 1.080595 9.826307 2.948790 8.471276 44 H 3.136798 8.480345 6.223313 8.509446 1.081494 45 H 8.945854 2.727643 11.342279 2.165852 9.366169 46 H 7.472676 4.044675 8.889724 2.147374 7.147893 47 H 10.705007 5.068022 13.198555 3.408811 10.745009 48 H 9.527912 5.902218 11.180859 3.410001 8.893578 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141347 8.078519 7.520932 8.394569 33 H 5.708458 5.023683 6.822067 6.258267 7.064811 34 H 7.066126 6.560681 8.293980 7.866543 8.653605 35 H 6.255855 4.669012 7.193447 5.858960 7.028341 36 H 7.707176 6.350313 8.764367 7.592859 8.719464 37 H 6.542116 5.514632 7.633475 6.769600 7.737474 38 H 6.934653 5.331778 7.797820 6.407163 7.572401 39 H 8.812584 7.055110 9.703364 8.132231 9.405387 40 H 11.149427 10.262805 12.389799 11.594982 12.599693 41 H 11.223676 9.517498 12.161548 10.599211 11.882318 42 H 9.151789 8.583885 10.278337 9.774362 10.567531 43 H 2.916968 4.325221 4.253999 5.325393 5.300532 44 H 9.582616 8.226003 10.304273 9.050127 10.063678 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159932 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384757 3.251650 0.000000 34 H 10.016923 2.606222 1.778850 0.000000 35 H 8.269244 3.059450 4.266816 4.749617 0.000000 36 H 9.998148 2.496747 4.716830 4.526858 1.776020 37 H 9.045012 2.473780 4.854938 4.877593 1.774120 38 H 8.742471 4.034330 2.601249 3.460971 3.493045 39 H 10.555978 4.319697 4.530222 4.581097 3.546429 40 H 13.958602 4.494194 6.149632 4.650787 6.437666 41 H 13.028842 5.806655 6.602043 6.115929 5.556297 42 H 11.842519 4.914958 3.580113 2.546625 6.846562 43 H 6.634819 5.143027 4.667077 5.398039 5.927123 44 H 11.047428 6.969088 4.766396 5.189974 7.122484 45 H 4.580813 6.844862 5.865903 7.050702 6.737459 46 H 4.596482 5.573980 4.588089 6.089704 3.781796 47 H 2.676233 8.956400 7.684965 9.113125 8.222538 48 H 2.676185 8.049027 6.780277 8.413737 6.059095 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990468 4.822309 0.000000 39 H 3.172059 4.712607 2.411791 0.000000 40 H 4.930489 6.132248 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300607 42 H 6.420144 7.187046 4.508409 5.357729 4.702292 43 H 6.815457 5.592493 6.667501 8.347239 9.355081 44 H 7.266483 8.339000 3.662840 4.660635 7.154881 45 H 8.032676 6.783812 7.431923 9.306719 11.177773 46 H 5.499976 4.866975 4.470304 6.054623 9.518151 47 H 9.758744 8.563452 8.810115 10.753470 13.285549 48 H 7.825668 7.159847 6.524670 8.119416 11.945079 41 42 43 44 45 41 H 0.000000 42 H 6.242886 0.000000 43 H 10.485528 7.610384 0.000000 44 H 5.806693 4.167878 9.291139 0.000000 45 H 11.654256 9.146161 2.249352 10.006735 0.000000 46 H 8.509516 8.080124 4.798975 7.538632 4.298494 47 H 13.207003 11.060144 4.700286 11.197282 2.451451 48 H 10.551807 10.217200 6.348166 9.072505 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478873 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741416 0.0622867 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2530941684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000000 0.000004 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1626 719. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1449 725. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000421 -0.000003204 -0.000002025 2 9 0.000000334 -0.000002308 -0.000000709 3 9 -0.000000152 0.000001449 -0.000000233 4 8 -0.000000225 0.000001579 0.000000638 5 7 -0.000000139 -0.000000715 0.000002897 6 7 0.000000037 -0.000000179 -0.000001275 7 7 -0.000000095 0.000000410 0.000003759 8 7 -0.000000047 -0.000001202 0.000005498 9 7 -0.000000358 0.000002346 0.000000037 10 6 -0.000000022 0.000000077 0.000000086 11 6 0.000000185 -0.000000408 -0.000001753 12 6 0.000000127 -0.000001398 0.000001304 13 6 -0.000000019 0.000000397 0.000000060 14 6 -0.000000032 0.000001108 -0.000002840 15 6 0.000000175 -0.000001011 -0.000001704 16 6 0.000000186 -0.000000762 -0.000000539 17 6 -0.000000265 0.000002024 0.000000330 18 6 0.000000315 -0.000001255 -0.000001523 19 6 -0.000000050 -0.000000472 -0.000000605 20 6 -0.000000241 0.000002364 0.000000250 21 6 0.000000013 -0.000001991 0.000003881 22 6 0.000000358 -0.000002753 -0.000001805 23 6 -0.000000149 0.000001055 -0.000000048 24 6 0.000000058 -0.000000434 -0.000001245 25 6 -0.000000074 0.000000072 0.000004903 26 6 0.000000224 -0.000001330 -0.000001286 27 6 -0.000000112 0.000001158 -0.000000634 28 6 0.000000099 -0.000000621 -0.000000995 29 6 -0.000000272 0.000001926 -0.000000416 30 6 -0.000000168 0.000001007 -0.000000458 31 6 0.000000009 0.000001904 -0.000000373 32 1 0.000000210 -0.000001343 -0.000002100 33 1 0.000000119 -0.000001512 0.000001413 34 1 0.000000261 -0.000002499 0.000000878 35 1 -0.000000180 0.000002063 -0.000002410 36 1 -0.000000098 0.000001568 -0.000002927 37 1 0.000000069 0.000000696 -0.000004107 38 1 -0.000000225 0.000001535 0.000001787 39 1 -0.000000387 0.000002958 0.000000646 40 1 0.000000224 -0.000001440 -0.000000837 41 1 -0.000000444 0.000003579 0.000000532 42 1 0.000000225 -0.000003009 0.000003417 43 1 0.000000453 -0.000003800 -0.000002071 44 1 -0.000000376 0.000001237 0.000006056 45 1 0.000000374 -0.000002652 -0.000001598 46 1 -0.000000211 0.000001883 -0.000000670 47 1 0.000000219 -0.000001332 -0.000001074 48 1 -0.000000353 0.000003234 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006056 RMS 0.000001643 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 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 1.86D-11 DEPred=-2.05D-11 R=-9.11D-01 Trust test=-9.11D-01 RLast= 2.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-5.97683241D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27114 0.72886 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R5 2.65697 0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 0.00000 -0.00000 2.55387 R8 2.73982 0.00000 -0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 0.00000 2.06763 R22 2.06541 -0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04852 0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 -0.00000 0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 -0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 -0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 -0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 -0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 0.00000 -0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 0.00000 1.90526 A27 2.14809 -0.00000 -0.00000 0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89932 -0.00000 -0.00000 0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04180 0.00000 -0.00000 0.00000 0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12541 0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 0.00000 -0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 0.00000 0.00000 2.09139 A76 2.09843 0.00000 0.00000 -0.00000 0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09963 0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00001 0.00000 0.00001 3.14047 D5 -2.80481 0.00000 -0.00000 0.00000 -0.00000 -2.80481 D6 -0.72555 -0.00000 -0.00000 0.00000 -0.00000 -0.72556 D7 1.39688 0.00000 -0.00000 0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00001 0.00000 -0.00000 2.12778 D14 -2.06822 -0.00000 -0.00001 0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00001 0.00000 -0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 0.00000 -0.00000 0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 -0.00000 0.00000 0.03299 D20 -0.00835 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 -0.00000 -0.00000 0.00000 0.00000 0.00547 D23 -3.13711 -0.00000 -0.00001 0.00000 -0.00001 -3.13711 D24 0.00594 0.00000 0.00000 -0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00001 0.00000 -0.00001 -0.92454 D31 1.24660 -0.00000 -0.00001 0.00000 -0.00000 1.24660 D32 -2.98884 -0.00000 -0.00001 0.00000 -0.00001 -2.98885 D33 -2.99463 -0.00000 -0.00001 0.00000 -0.00001 -2.99464 D34 -0.82350 -0.00000 -0.00001 0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00001 0.00000 -0.00001 1.22424 D36 1.17167 -0.00000 -0.00001 0.00000 -0.00001 1.17167 D37 -2.94038 0.00000 -0.00001 0.00000 -0.00000 -2.94038 D38 -0.89264 -0.00000 -0.00001 0.00000 -0.00001 -0.89264 D39 1.15747 0.00000 0.00000 -0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 -0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 -0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 0.00000 -3.07503 D43 1.12352 0.00000 0.00000 -0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 -0.00000 0.00000 1.13004 D48 -3.09943 0.00000 -0.00000 0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 -0.00000 0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 0.00000 -0.00000 -2.01309 D52 -0.98932 0.00000 -0.00000 0.00000 -0.00000 -0.98933 D53 2.15723 0.00000 -0.00000 0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 0.00000 -0.00000 -3.06324 D57 -1.07252 0.00000 -0.00000 0.00000 -0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 -0.00000 0.00000 -0.00000 -1.02574 D63 1.92721 -0.00000 -0.00003 0.00001 -0.00002 1.92718 D64 -1.24572 -0.00000 -0.00003 0.00001 -0.00002 -1.24575 D65 -2.17264 -0.00000 -0.00003 0.00001 -0.00002 -2.17266 D66 0.93761 -0.00000 -0.00003 0.00001 -0.00002 0.93759 D67 -0.11050 -0.00000 -0.00003 0.00001 -0.00002 -0.11052 D68 2.99976 -0.00000 -0.00003 0.00001 -0.00002 2.99974 D69 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 0.00000 0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 0.00000 0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 -0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13868 0.00000 -0.00001 -0.00000 -0.00001 3.13867 D87 -3.14055 0.00000 0.00001 -0.00000 0.00001 -3.14054 D88 -0.00185 0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12047 -0.00000 -0.00007 -0.00001 -0.00007 -3.12054 D90 0.02145 -0.00000 -0.00007 -0.00001 -0.00007 0.02137 D91 0.02001 -0.00000 -0.00007 -0.00001 -0.00008 0.01994 D92 -3.12126 -0.00000 -0.00008 -0.00000 -0.00008 -3.12134 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00215 -0.00000 -0.00000 0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00001 0.00000 -0.00001 -3.14102 D102 0.00200 -0.00000 -0.00001 -0.00000 -0.00001 0.00199 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13991 0.00000 -0.00001 -0.00000 -0.00001 -3.13992 D105 3.14126 0.00000 0.00001 -0.00000 0.00000 3.14126 D106 0.00063 0.00000 0.00000 -0.00000 0.00000 0.00064 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 0.00001 0.00000 0.00001 3.13988 D112 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000392 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-4.796051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713795 2.562423 2 9 0 -3.569248 -1.143962 1.731350 3 9 0 -7.010175 -1.112384 -1.438995 4 8 0 -0.873667 0.291267 -1.258018 5 7 0 -2.131462 2.040653 0.731694 6 7 0 1.550470 -1.017450 0.229469 7 7 0 -1.824191 2.743503 -0.380961 8 7 0 -3.485728 3.761325 0.752648 9 7 0 8.661933 0.927560 -1.671005 10 6 0 -1.561456 -0.209441 -0.138602 11 6 0 -0.886587 -1.561876 0.255932 12 6 0 -1.438697 0.801547 1.026235 13 6 0 -3.038262 -0.457415 -0.476343 14 6 0 -0.805194 -2.513045 -0.941187 15 6 0 0.478582 -1.382902 0.865902 16 6 0 -3.968997 -0.908061 0.461431 17 6 0 -3.519367 -0.241666 -1.770110 18 6 0 2.652343 -0.968160 1.054876 19 6 0 -5.304113 -1.135605 0.170111 20 6 0 -4.850933 -0.455907 -2.113844 21 6 0 -3.122953 2.659230 1.391458 22 6 0 2.404348 -1.315420 2.360716 23 6 0 -5.722301 -0.899856 -1.131290 24 6 0 3.949163 -0.565486 0.491103 25 6 0 -2.666635 3.762964 -0.324937 26 6 0 5.113450 -0.519667 1.274032 27 6 0 4.034990 -0.215438 -0.865046 28 6 0 6.325585 -0.136958 0.724161 29 6 0 5.242173 0.168888 -1.426836 30 6 0 6.397471 0.210539 -0.633509 31 6 0 7.645516 0.605715 -1.205347 32 1 0 -1.526745 -2.011923 1.020654 33 1 0 -0.380792 1.026747 1.183417 34 1 0 -1.859959 0.400826 1.948005 35 1 0 -0.152250 -2.099662 -1.711251 36 1 0 -1.796760 -2.677393 -1.370577 37 1 0 -0.403620 -3.479058 -0.624246 38 1 0 -1.072803 1.246457 -1.314450 39 1 0 -2.815691 0.097140 -2.521984 40 1 0 -5.988984 -1.484013 0.933924 41 1 0 -5.210754 -0.284923 -3.122153 42 1 0 -3.536282 2.282153 2.316578 43 1 0 3.087457 -1.360530 3.196787 44 1 0 -2.681027 4.529536 -1.087687 45 1 0 5.079861 -0.785903 2.325185 46 1 0 3.137083 -0.249186 -1.471471 47 1 0 7.218659 -0.105706 1.339038 48 1 0 5.296505 0.437556 -2.476503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610604 4.273448 6.297596 0.000000 5 N 5.075405 3.634325 6.201240 2.932807 0.000000 6 N 2.562361 5.336962 8.722238 3.130782 4.812571 7 N 5.930086 4.755993 6.548415 2.772397 1.351449 8 N 7.155944 5.002667 6.401412 4.786120 2.189792 9 N 9.352613 12.863476 15.806017 9.565725 11.113474 10 C 3.861223 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369706 2.392979 3.841130 12 C 3.672112 2.970091 6.386067 2.407791 1.449849 13 C 5.017565 2.372172 4.139056 2.420126 2.919243 14 C 3.916353 4.081279 6.380553 2.822983 5.029282 15 C 1.749924 4.146205 7.840103 3.023649 4.307095 16 C 5.229514 1.352089 3.591953 3.738444 3.484895 17 C 6.259355 3.616193 3.612967 2.746995 3.659820 18 C 2.537978 6.260728 9.980203 4.400952 5.660582 19 C 6.536790 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958775 3.844344 6.111223 4.205504 1.342007 22 C 1.711966 6.009106 10.154422 5.140240 5.872863 23 C 7.497863 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641947 11.141431 5.201264 6.619958 25 C 7.072224 5.396383 6.623933 4.017220 2.090271 26 C 4.702261 8.717117 12.437608 6.550913 7.703123 27 C 4.977247 8.088749 11.096378 4.950362 6.757562 28 C 6.077373 9.996810 13.545228 7.479415 8.732908 29 C 6.294724 9.451924 12.319166 6.119394 7.907797 30 C 6.767010 10.332605 13.496811 7.298355 8.829258 31 C 8.191564 11.724184 14.757904 8.525147 10.069780 32 H 2.767124 2.330293 6.076763 3.305078 4.107622 33 H 3.270265 3.895954 7.443228 2.597011 2.072897 34 H 3.416079 2.314083 6.347149 3.356093 2.059650 35 H 4.385225 4.943757 6.933972 2.538189 5.198795 36 H 4.784492 3.887811 5.443678 3.110902 5.176053 37 H 3.821733 4.585052 7.064809 3.852007 5.940642 38 H 5.207863 4.606869 6.389995 0.977358 2.436844 39 H 6.469663 4.494333 4.497723 2.325242 3.851212 40 H 6.938361 2.570340 2.609920 5.841463 5.229211 41 H 8.360995 5.195092 2.599159 4.755766 5.453667 42 H 5.866374 3.475895 6.139637 4.881689 2.131596 43 H 2.446067 6.819540 11.113695 6.185808 6.699391 44 H 8.005355 6.397226 7.120127 4.610693 3.131567 45 H 4.432916 8.676862 12.666673 7.031653 7.907705 46 H 4.909960 7.485557 10.183959 4.052625 6.152631 47 H 6.775318 10.844853 14.532398 8.508116 9.612517 48 H 7.118628 9.940262 12.447213 6.291036 8.248463 6 7 8 9 10 6 N 0.000000 7 N 5.089766 0.000000 8 N 6.962305 2.254271 0.000000 9 N 7.613657 10.720105 12.707084 0.000000 10 C 3.236115 2.974499 4.501571 10.399938 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588691 2.428991 3.609082 10.455320 1.547260 13 C 4.676352 3.424754 4.416833 11.842294 1.535094 14 C 3.025953 5.383632 7.030082 10.099351 2.553951 15 C 1.299056 4.887192 6.495510 8.873633 2.558866 16 C 5.525422 4.317840 4.703353 12.940525 2.577666 17 C 5.504853 3.703321 4.731742 12.237687 2.548779 18 C 1.377625 5.989776 7.754694 6.865811 4.444789 19 C 6.855858 5.240326 5.256025 14.237162 3.867889 20 C 6.839913 4.732893 5.278789 13.590719 3.844864 21 C 6.058802 2.198944 1.324499 12.298817 3.606749 22 C 2.315191 6.470873 7.940543 7.774516 4.816367 23 C 7.399912 5.388165 5.502554 14.509891 4.332982 24 C 2.454883 6.711297 8.606236 5.395748 5.557897 25 C 6.398726 1.323689 1.353553 11.755334 4.127486 26 C 3.746161 7.843349 9.620010 4.833161 6.829798 27 C 2.830905 6.581767 8.659837 4.833696 5.643400 28 C 4.880749 8.714195 10.557428 3.511203 7.934421 29 C 4.216564 7.593154 9.686693 3.511404 6.934843 30 C 5.074062 8.606707 10.592787 2.591969 7.985352 31 C 6.468612 9.742951 11.734403 1.163411 9.304341 32 H 3.329294 4.966596 6.102445 10.940509 2.143367 33 H 2.969601 2.734580 4.159820 9.483061 2.160987 34 H 4.073807 3.303558 3.919815 11.139340 2.194416 35 H 2.799435 5.293515 7.178722 9.319631 2.834082 36 H 4.064420 5.510554 6.986973 11.066626 2.768378 37 H 3.256811 6.387290 7.988641 10.134014 3.502403 38 H 3.793484 1.917584 4.052118 9.746482 1.934177 39 H 5.279789 3.545460 4.959679 11.539047 2.710647 40 H 7.586653 6.078348 5.814871 15.074837 4.730523 41 H 7.581828 5.306063 5.861905 14.000978 4.714302 42 H 6.412367 3.228129 2.153226 12.904735 4.016951 43 H 3.359316 7.332642 8.684121 7.746324 5.836284 44 H 7.099967 2.103223 2.150471 11.915420 4.961060 45 H 4.111233 8.212543 9.824432 5.633537 7.107014 46 H 2.449647 5.895731 8.055591 5.652301 4.884096 47 H 5.847289 9.635846 11.396565 3.494430 8.904191 48 H 4.844802 7.772580 9.929878 3.495001 7.274340 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814834 4.491106 17 C 3.574819 3.638272 1.397084 3.634971 4.922863 18 C 3.676253 4.457498 5.915105 4.280829 2.221027 19 C 4.438874 4.407601 2.451923 4.834521 5.829652 20 C 4.749215 4.804647 2.442783 4.687744 6.175916 21 C 4.910040 2.533988 3.634464 6.129084 5.439310 22 C 3.914220 4.586000 6.197345 4.757944 2.438770 23 C 5.074129 5.089101 2.797995 5.178461 6.532462 24 C 4.942932 5.584280 7.054909 5.333700 3.585189 25 C 5.644458 3.479007 4.239413 6.575182 6.147391 26 C 6.174396 6.688620 8.337750 6.626544 4.732203 27 C 5.224118 5.879834 7.088055 5.358374 4.123978 28 C 7.366482 7.826629 9.445926 7.698518 5.979959 29 C 6.587029 7.145058 8.358307 6.633194 5.509674 30 C 7.549176 8.031786 9.460651 7.706553 6.310352 31 C 8.923596 9.356348 10.761264 9.011711 7.720726 32 H 1.094140 2.814853 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150203 2.577935 34 H 2.768170 1.089816 2.828858 4.236816 3.133912 35 H 2.167550 4.191156 3.542744 1.090972 2.748348 36 H 2.172171 4.239804 2.696161 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222966 2.410525 2.732880 3.787452 3.751568 39 H 3.767041 3.870679 2.131130 3.654324 4.951821 40 H 5.147834 5.092879 3.427757 5.607730 6.468714 41 H 5.633870 5.711213 3.427796 5.397230 7.034109 42 H 5.103304 2.873507 3.943813 6.408260 5.626386 43 H 4.947948 5.465523 7.199439 5.796883 3.498536 44 H 6.490812 4.462057 5.036967 7.289593 6.982590 45 H 6.362582 6.833657 8.594206 6.948818 4.863916 46 H 4.571324 5.317927 6.258476 4.576877 3.717023 47 H 8.305936 8.710383 10.422271 8.681989 6.876317 48 H 7.049437 7.600304 8.618001 6.949386 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648153 6.826298 0.000000 19 C 1.385344 2.783685 8.007249 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782369 4.309044 6.828271 4.544219 4.997713 22 C 6.662790 7.301170 1.373794 8.015701 8.567354 23 C 2.368734 2.386257 8.655556 1.387120 1.386284 24 C 7.925623 7.810051 1.470282 9.276378 9.178205 25 C 4.912535 4.341974 7.251134 5.585458 5.076437 26 C 9.126994 9.158035 2.511219 10.493981 10.524765 27 C 8.142670 7.608425 2.482822 9.441244 8.976466 28 C 10.326764 10.156546 3.780605 11.685638 11.535621 29 C 9.464198 8.777869 3.762844 10.745980 10.135736 30 C 10.483980 9.991998 4.273870 11.806142 11.364952 31 C 11.830748 11.211227 5.702409 13.138378 12.574325 32 H 2.737853 3.859109 4.307596 3.969870 4.826644 33 H 4.140044 4.492533 3.632642 5.471896 5.749118 34 H 2.893291 4.121992 4.799237 4.169379 5.116496 35 H 4.550606 3.846178 4.098476 5.568718 4.994160 36 H 3.347447 3.009945 5.347787 4.129449 3.849080 37 H 4.527763 4.636981 4.296857 5.489772 5.580048 38 H 4.022890 2.899623 4.939124 5.077610 4.220349 39 H 3.352806 1.084095 6.620286 3.867722 2.148174 40 H 2.152978 3.867071 8.657556 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715681 4.803225 7.103204 4.406089 5.371584 43 H 7.581586 8.340986 2.220599 8.923553 9.593705 44 H 5.798802 4.892125 7.953620 6.368395 5.533185 45 H 9.239607 9.540145 2.745860 10.611011 10.882764 46 H 7.393687 6.663150 2.671016 8.644902 8.016470 47 H 11.250673 11.179915 4.655730 12.619307 12.558666 48 H 9.812832 8.870171 4.630148 11.038682 10.193150 21 22 23 24 25 21 C 0.000000 22 C 6.876654 0.000000 23 C 5.078186 8.854899 0.000000 24 C 7.824593 2.538564 9.812298 0.000000 25 C 2.091044 7.662741 5.632867 7.947967 0.000000 26 C 8.829355 3.025448 11.106017 1.403794 9.023710 27 C 8.036894 3.778161 9.784888 1.403225 7.812245 28 C 9.876174 4.409442 12.213774 2.425971 9.857485 29 C 9.171692 4.960038 11.020402 2.426864 8.756758 30 C 10.036686 5.219096 12.180708 2.803780 9.740276 31 C 11.265889 6.624002 13.452537 4.232337 10.820527 32 H 4.950258 4.211220 4.844610 5.688424 6.038152 33 H 3.198082 3.824760 6.131997 4.665085 3.871317 34 H 2.646750 4.615209 5.107986 6.066484 4.137748 35 H 6.410845 4.871566 5.727247 4.901597 6.527969 36 H 6.153631 5.781594 4.315874 6.398566 6.582420 37 H 7.009738 4.634223 5.932768 5.355337 7.593267 38 H 3.677089 5.671036 5.124260 5.635894 3.138828 39 H 4.687616 7.285939 3.372894 7.435121 4.276388 40 H 5.058650 8.515409 2.162745 9.990323 6.336678 41 H 5.779242 9.439998 2.145544 9.850808 5.539165 42 H 1.081145 6.945184 5.176066 8.214213 3.150664 43 H 7.614911 1.080595 9.826307 2.948789 8.471263 44 H 3.136799 8.480333 6.223307 8.509480 1.081494 45 H 8.945778 2.727640 11.342262 2.165853 9.366084 46 H 7.472838 4.044678 8.889757 2.147374 7.148080 47 H 10.704979 5.068020 13.198547 3.408812 10.744974 48 H 9.528076 5.902219 11.180893 3.410001 8.893772 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452740 1.428558 32 H 6.810522 6.141345 8.078520 7.520930 8.394569 33 H 5.708441 5.023779 6.822069 6.258361 7.064862 34 H 7.066115 6.560752 8.293982 7.866615 8.653646 35 H 6.255869 4.668977 7.193455 5.858926 7.028329 36 H 7.707187 6.350283 8.764373 7.592830 8.719452 37 H 6.542134 5.514568 7.633482 6.769538 7.737445 38 H 6.934634 5.331852 7.797815 6.407239 7.572437 39 H 8.812574 7.055138 9.703360 8.132261 9.405400 40 H 11.149425 10.262828 12.389801 11.595006 12.599708 41 H 11.223668 9.517517 12.161544 10.599232 11.882328 42 H 9.151774 8.583988 10.278342 9.774473 10.567595 43 H 2.916965 4.325222 4.253996 5.325393 5.300530 44 H 9.582590 8.226131 10.304272 9.050270 10.063755 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146667 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384813 3.251648 0.000000 34 H 10.016969 2.606218 1.778850 0.000000 35 H 8.269230 3.059450 4.266822 4.749618 0.000000 36 H 9.998134 2.496746 4.716832 4.526855 1.776020 37 H 9.044979 2.473780 4.854941 4.877592 1.774120 38 H 8.742513 4.034330 2.601248 3.460971 3.493048 39 H 10.555995 4.319701 4.530221 4.581097 3.546427 40 H 13.958619 4.494196 6.149632 4.650788 6.437658 41 H 13.028855 5.806660 6.602041 6.115929 5.556292 42 H 11.842593 4.914952 3.580114 2.546624 6.846560 43 H 6.634818 5.143027 4.667065 5.398033 5.927129 44 H 11.047521 6.969086 4.766396 5.189974 7.122487 45 H 4.580813 6.844864 5.865839 7.050652 6.737490 46 H 4.596481 5.573977 4.588234 6.089809 3.781729 47 H 2.676233 8.956401 7.684942 9.113108 8.222556 48 H 2.676185 8.049024 6.780403 8.413834 6.059044 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990472 4.822311 0.000000 39 H 3.172065 4.712610 2.411789 0.000000 40 H 4.930479 6.132242 6.056359 4.951074 0.000000 41 H 4.521867 6.288924 4.768182 2.498500 4.300607 42 H 6.420136 7.187042 4.508409 5.357724 4.702285 43 H 6.815462 5.592502 6.667488 8.347233 9.355083 44 H 7.266484 8.339002 3.662842 4.660630 7.154877 45 H 8.032703 6.783863 7.431871 9.306694 11.177759 46 H 5.499926 4.866872 4.470431 6.054671 9.518184 47 H 9.758759 8.563477 8.810090 10.753457 13.285545 48 H 7.825624 7.159759 6.524782 8.119463 11.945112 41 42 43 44 45 41 H 0.000000 42 H 6.242879 0.000000 43 H 10.485525 7.610376 0.000000 44 H 5.806685 4.167878 9.291125 0.000000 45 H 11.654236 9.146090 2.249347 10.006647 0.000000 46 H 8.509548 8.080273 4.798977 7.538826 4.298494 47 H 13.206993 11.060119 4.700282 11.197244 2.451451 48 H 10.551840 10.217353 6.348167 9.072714 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741426 0.0622863 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2522120129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000464 -0.000003152 -0.000002034 2 9 0.000000315 -0.000002300 -0.000000779 3 9 -0.000000150 0.000001441 -0.000000230 4 8 -0.000000200 0.000001535 0.000000617 5 7 0.000000093 -0.000000977 0.000002821 6 7 0.000000116 -0.000000169 -0.000001349 7 7 -0.000000217 0.000000374 0.000003799 8 7 0.000000007 -0.000001043 0.000005160 9 7 -0.000000291 0.000002411 0.000000002 10 6 -0.000000002 0.000000092 0.000000040 11 6 0.000000142 -0.000000400 -0.000001705 12 6 0.000000085 -0.000001327 0.000001310 13 6 -0.000000020 0.000000405 0.000000076 14 6 -0.000000042 0.000001090 -0.000002827 15 6 0.000000153 -0.000001069 -0.000001657 16 6 0.000000133 -0.000000786 -0.000000412 17 6 -0.000000290 0.000002006 0.000000275 18 6 0.000000237 -0.000001243 -0.000001418 19 6 0.000000022 -0.000000459 -0.000000565 20 6 -0.000000275 0.000002354 0.000000265 21 6 0.000000043 -0.000001903 0.000003866 22 6 0.000000371 -0.000002794 -0.000001878 23 6 -0.000000122 0.000001092 -0.000000121 24 6 0.000000055 -0.000000455 -0.000001188 25 6 -0.000000241 0.000000206 0.000005149 26 6 0.000000247 -0.000001363 -0.000001273 27 6 -0.000000107 0.000001203 -0.000000689 28 6 0.000000138 -0.000000639 -0.000001052 29 6 -0.000000209 0.000001985 -0.000000417 30 6 -0.000000104 0.000001023 -0.000000489 31 6 -0.000000204 0.000001800 -0.000000259 32 1 0.000000208 -0.000001340 -0.000002124 33 1 0.000000135 -0.000001508 0.000001424 34 1 0.000000251 -0.000002517 0.000000904 35 1 -0.000000152 0.000002079 -0.000002444 36 1 -0.000000103 0.000001572 -0.000002925 37 1 0.000000069 0.000000709 -0.000004099 38 1 -0.000000244 0.000001526 0.000001803 39 1 -0.000000377 0.000002946 0.000000640 40 1 0.000000209 -0.000001434 -0.000000835 41 1 -0.000000433 0.000003575 0.000000538 42 1 0.000000209 -0.000003051 0.000003489 43 1 0.000000474 -0.000003813 -0.000002060 44 1 -0.000000359 0.000001169 0.000006095 45 1 0.000000367 -0.000002678 -0.000001605 46 1 -0.000000222 0.000001926 -0.000000655 47 1 0.000000195 -0.000001361 -0.000001080 48 1 -0.000000377 0.000003261 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006095 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000028 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= -1.68D-11 DEPred=-4.80D-11 R= 3.51D-01 Trust test= 3.51D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.70892552D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61378 0.38622 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 -0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 -0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 -0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85445 A18 1.92018 -0.00000 -0.00000 0.00000 0.00000 1.92018 A19 1.89867 0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 0.00000 1.87693 A24 1.89620 0.00000 -0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 -0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 -0.00000 0.00000 0.00000 1.90527 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 -0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 -0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 -0.00000 0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 -0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 -0.00000 0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 -0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 0.00000 0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 -0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 -0.00000 0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 0.00000 0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99464 -0.00000 0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00000 -0.00000 -0.82350 D35 1.22424 0.00000 0.00000 -0.00000 -0.00000 1.22423 D36 1.17167 0.00000 0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 0.00000 0.00000 -0.00000 -0.00000 -2.94038 D38 -0.89264 0.00000 0.00000 -0.00000 -0.00000 -0.89265 D39 1.15748 -0.00000 -0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 -0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 -0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 0.00000 -2.01309 D52 -0.98933 -0.00000 0.00000 -0.00000 0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92718 0.00000 0.00001 -0.00001 0.00000 1.92718 D64 -1.24575 0.00000 0.00001 -0.00001 -0.00000 -1.24575 D65 -2.17266 0.00000 0.00001 -0.00001 0.00000 -2.17266 D66 0.93759 0.00000 0.00001 -0.00001 -0.00000 0.93759 D67 -0.11052 0.00000 0.00001 -0.00001 0.00000 -0.11052 D68 2.99974 -0.00000 0.00001 -0.00001 -0.00000 2.99974 D69 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 -0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12054 0.00000 0.00003 0.00001 0.00003 -3.12051 D90 0.02137 0.00000 0.00003 0.00000 0.00003 0.02140 D91 0.01994 0.00000 0.00003 0.00000 0.00003 0.01997 D92 -3.12134 0.00000 0.00003 0.00000 0.00003 -3.12130 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14101 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00001 -3.13992 D105 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 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 0.000020 0.000004 NO Predicted change in Energy=-1.086489D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713782 2.562430 2 9 0 -3.569248 -1.143958 1.731351 3 9 0 -7.010171 -1.112398 -1.438999 4 8 0 -0.873667 0.291270 -1.258016 5 7 0 -2.131469 2.040658 0.731690 6 7 0 1.550472 -1.017444 0.229474 7 7 0 -1.824197 2.743506 -0.380966 8 7 0 -3.485741 3.761325 0.752637 9 7 0 8.661936 0.927550 -1.671011 10 6 0 -1.561456 -0.209437 -0.138601 11 6 0 -0.886585 -1.561870 0.255938 12 6 0 -1.438702 0.801554 1.026235 13 6 0 -3.038260 -0.457415 -0.476343 14 6 0 -0.805191 -2.513043 -0.941178 15 6 0 0.478583 -1.382892 0.865908 16 6 0 -3.968996 -0.908062 0.461430 17 6 0 -3.519365 -0.241670 -1.770112 18 6 0 2.652345 -0.968155 1.054880 19 6 0 -5.304111 -1.135610 0.170109 20 6 0 -4.850930 -0.455917 -2.113846 21 6 0 -3.122964 2.659232 1.391451 22 6 0 2.404350 -1.315410 2.360722 23 6 0 -5.722298 -0.899866 -1.131293 24 6 0 3.949166 -0.565486 0.491105 25 6 0 -2.666646 3.762963 -0.324946 26 6 0 5.113461 -0.519706 1.274022 27 6 0 4.034984 -0.215404 -0.865036 28 6 0 6.325597 -0.136999 0.724150 29 6 0 5.242168 0.168919 -1.426828 30 6 0 6.397474 0.210533 -0.633511 31 6 0 7.645519 0.605707 -1.205351 32 1 0 -1.526743 -2.011915 1.020661 33 1 0 -0.380797 1.026757 1.183418 34 1 0 -1.859964 0.400834 1.948005 35 1 0 -0.152249 -2.099661 -1.711244 36 1 0 -1.796758 -2.677395 -1.370566 37 1 0 -0.403615 -3.479054 -0.624234 38 1 0 -1.072805 1.246460 -1.314450 39 1 0 -2.815689 0.097136 -2.521985 40 1 0 -5.988982 -1.484018 0.933922 41 1 0 -5.210749 -0.284937 -3.122157 42 1 0 -3.536294 2.282156 2.316570 43 1 0 3.087458 -1.360516 3.196793 44 1 0 -2.681040 4.529534 -1.087698 45 1 0 5.079880 -0.785973 2.325168 46 1 0 3.137071 -0.249125 -1.471453 47 1 0 7.218678 -0.105778 1.339018 48 1 0 5.296493 0.437615 -2.476488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610604 4.273448 6.297597 0.000000 5 N 5.075407 3.634324 6.201241 2.932806 0.000000 6 N 2.562361 5.336963 8.722237 3.130784 4.812576 7 N 5.930088 4.755992 6.548416 2.772397 1.351449 8 N 7.155946 5.002664 6.401410 4.786119 2.189792 9 N 9.352614 12.863478 15.806016 9.565727 11.113485 10 C 3.861223 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392980 3.841130 12 C 3.672113 2.970090 6.386068 2.407791 1.449849 13 C 5.017565 2.372172 4.139056 2.420126 2.919243 14 C 3.916352 4.081276 6.380549 2.822985 5.029283 15 C 1.749924 4.146205 7.840102 3.023649 4.307096 16 C 5.229514 1.352089 3.591953 3.738444 3.484895 17 C 6.259355 3.616193 3.612967 2.746996 3.659821 18 C 2.537978 6.260730 9.980203 4.400955 5.660590 19 C 6.536791 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958777 3.844341 6.111221 4.205503 1.342007 22 C 1.711966 6.009108 10.154422 5.140241 5.872869 23 C 7.497863 3.590255 1.341071 4.994406 5.001144 24 C 3.979086 7.641950 11.141431 5.201266 6.619969 25 C 7.072226 5.396381 6.623932 4.017219 2.090271 26 C 4.702262 8.717126 12.437614 6.550924 7.703155 27 C 4.977247 8.088744 11.096372 4.950354 6.757550 28 C 6.077374 9.996818 13.545232 7.479425 8.732938 29 C 6.294724 9.451920 12.319161 6.119387 7.907788 30 C 6.767011 10.332607 13.496811 7.298357 8.829269 31 C 8.191564 11.724186 14.757903 8.525149 10.069791 32 H 2.767124 2.330291 6.076762 3.305078 4.107620 33 H 3.270267 3.895953 7.443229 2.597010 2.072897 34 H 3.416081 2.314082 6.347150 3.356093 2.059650 35 H 4.385226 4.943755 6.933967 2.538191 5.198795 36 H 4.784491 3.887807 5.443673 3.110906 5.176054 37 H 3.821732 4.585050 7.064806 3.852009 5.940642 38 H 5.207863 4.606869 6.389996 0.977358 2.436844 39 H 6.469664 4.494334 4.497723 2.325243 3.851212 40 H 6.938361 2.570340 2.609920 5.841463 5.229211 41 H 8.360995 5.195092 2.599159 4.755767 5.453668 42 H 5.866376 3.475892 6.139635 4.881688 2.131596 43 H 2.446067 6.819542 11.113696 6.185808 6.699396 44 H 8.005357 6.397223 7.120126 4.610693 3.131566 45 H 4.432918 8.676877 12.666682 7.031670 7.907753 46 H 4.909959 7.485546 10.183949 4.052604 6.152597 47 H 6.775320 10.844865 14.532406 8.508130 9.612558 48 H 7.118627 9.940254 12.447204 6.291022 8.248440 6 7 8 9 10 6 N 0.000000 7 N 5.089771 0.000000 8 N 6.962310 2.254271 0.000000 9 N 7.613656 10.720116 12.707100 0.000000 10 C 3.236116 2.974499 4.501569 10.399940 0.000000 11 C 2.497268 4.452080 5.944638 10.054084 1.562109 12 C 3.588695 2.428991 3.609082 10.455328 1.547260 13 C 4.676353 3.424754 4.416830 11.842295 1.535094 14 C 3.025953 5.383633 7.030081 10.099348 2.553951 15 C 1.299056 4.887193 6.495511 8.873633 2.558866 16 C 5.525423 4.317839 4.703350 12.940526 2.577666 17 C 5.504853 3.703322 4.731740 12.237687 2.548779 18 C 1.377625 5.989784 7.754704 6.865811 4.444792 19 C 6.855858 5.240326 5.256023 14.237163 3.867889 20 C 6.839912 4.732894 5.278787 13.590718 3.844864 21 C 6.058806 2.198944 1.324499 12.298831 3.606748 22 C 2.315191 6.470878 7.940551 7.774517 4.816369 23 C 7.399911 5.388166 5.502552 14.509890 4.332982 24 C 2.454883 6.711308 8.606250 5.395748 5.557901 25 C 6.398731 1.323689 1.353553 11.755349 4.127485 26 C 3.746161 7.843382 9.620049 4.833161 6.829809 27 C 2.830905 6.581753 8.659824 4.833696 5.643393 28 C 4.880749 8.714226 10.557466 3.511202 7.934431 29 C 4.216564 7.593144 9.686683 3.511404 6.934838 30 C 5.074062 8.606719 10.592803 2.591969 7.985354 31 C 6.468612 9.742962 11.734419 1.163411 9.304343 32 H 3.329294 4.966594 6.102442 10.940508 2.143366 33 H 2.969606 2.734580 4.159821 9.483070 2.160987 34 H 4.073810 3.303558 3.919815 11.139348 2.194416 35 H 2.799435 5.293516 7.178721 9.319629 2.834081 36 H 4.064420 5.510556 6.986971 11.066624 2.768379 37 H 3.256808 6.387291 7.988639 10.134008 3.502403 38 H 3.793487 1.917584 4.052117 9.746487 1.934177 39 H 5.279789 3.545461 4.959677 11.539047 2.710647 40 H 7.586653 6.078348 5.814868 15.074838 4.730523 41 H 7.581827 5.306065 5.861903 14.000976 4.714302 42 H 6.412372 3.228129 2.153226 12.904750 4.016950 43 H 3.359316 7.332646 8.684129 7.746326 5.836286 44 H 7.099971 2.103223 2.150471 11.915437 4.961059 45 H 4.111233 8.212592 9.824492 5.633537 7.107032 46 H 2.449646 5.895692 8.055552 5.652301 4.884079 47 H 5.847289 9.635889 11.396619 3.494429 8.904205 48 H 4.844801 7.772553 9.929850 3.495001 7.274329 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527006 2.530085 0.000000 14 C 1.531157 3.906225 3.070550 0.000000 15 C 1.505916 2.910926 3.876382 2.488147 0.000000 16 C 3.157681 3.105508 1.395984 3.814831 4.491106 17 C 3.574819 3.638273 1.397084 3.634969 4.922862 18 C 3.676253 4.457505 5.915107 4.280827 2.221027 19 C 4.438873 4.407601 2.451923 4.834517 5.829651 20 C 4.749214 4.804648 2.442783 4.687741 6.175915 21 C 4.910039 2.533987 3.634462 6.129083 5.439311 22 C 3.914219 4.586005 6.197346 4.757942 2.438770 23 C 5.074128 5.089101 2.797996 5.178457 6.532461 24 C 4.942932 5.584289 7.054911 5.333697 3.585189 25 C 5.644457 3.479006 4.239411 6.575181 6.147392 26 C 6.174396 6.688645 8.337759 6.626534 4.732203 27 C 5.224117 5.879825 7.088049 5.358380 4.123977 28 C 7.366482 7.826651 9.445934 7.698509 5.979960 29 C 6.587028 7.145051 8.358302 6.633198 5.509673 30 C 7.549176 8.031794 9.460652 7.706550 6.310352 31 C 8.923595 9.356356 10.761265 9.011708 7.720726 32 H 1.094141 2.814851 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577936 34 H 2.768170 1.089816 2.828858 4.236815 3.133914 35 H 2.167550 4.191157 3.542741 1.090972 2.748348 36 H 2.172171 4.239805 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787455 3.751568 39 H 3.767041 3.870680 2.131130 3.654324 4.951821 40 H 5.147832 5.092878 3.427757 5.607725 6.468713 41 H 5.633869 5.711213 3.427796 5.397228 7.034108 42 H 5.103302 2.873507 3.943811 6.408258 5.626387 43 H 4.947948 5.465527 7.199440 5.796881 3.498535 44 H 6.490811 4.462057 5.036966 7.289593 6.982591 45 H 6.362581 6.833694 8.594220 6.948802 4.863917 46 H 4.571323 5.317901 6.258462 4.576893 3.717021 47 H 8.305935 8.710414 10.422283 8.681975 6.876317 48 H 7.049436 7.600287 8.617991 6.949396 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648155 6.826299 0.000000 19 C 1.385344 2.783685 8.007250 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782367 4.309043 6.828280 4.544217 4.997712 22 C 6.662791 7.301171 1.373794 8.015702 8.567355 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925625 7.810052 1.470282 9.276379 9.178206 25 C 4.912533 4.341972 7.251143 5.585456 5.076436 26 C 9.127002 9.158043 2.511219 10.493988 10.524771 27 C 8.142665 7.608419 2.482822 9.441239 8.976460 28 C 10.326771 10.156553 3.780606 11.685644 11.535626 29 C 9.464193 8.777863 3.762843 10.745976 10.135730 30 C 10.483981 9.991999 4.273870 11.806142 11.364952 31 C 11.830749 11.211227 5.702409 13.138378 12.574324 32 H 2.737852 3.859108 4.307596 3.969868 4.826643 33 H 4.140044 4.492533 3.632650 5.471896 5.749118 34 H 2.893291 4.121992 4.799243 4.169380 5.116497 35 H 4.550602 3.846175 4.098475 5.568713 4.994155 36 H 3.347443 3.009945 5.347785 4.129444 3.849078 37 H 4.527760 4.636980 4.296852 5.489769 5.580046 38 H 4.022890 2.899624 4.939128 5.077611 4.220350 39 H 3.352806 1.084095 6.620288 3.867723 2.148173 40 H 2.152978 3.867071 8.657557 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401672 1.084156 42 H 3.715678 4.803223 7.103213 4.406086 5.371582 43 H 7.581587 8.340986 2.220599 8.923554 9.593705 44 H 5.798800 4.892123 7.953629 6.368394 5.533184 45 H 9.239621 9.540157 2.745860 10.611022 10.882774 46 H 7.393675 6.663137 2.671015 8.644891 8.016458 47 H 11.250684 11.179925 4.655730 12.619317 12.558674 48 H 9.812823 8.870160 4.630147 11.038673 10.193139 21 22 23 24 25 21 C 0.000000 22 C 6.876661 0.000000 23 C 5.078184 8.854900 0.000000 24 C 7.824606 2.538564 9.812298 0.000000 25 C 2.091044 7.662747 5.632866 7.947980 0.000000 26 C 8.829391 3.025450 11.106023 1.403795 9.023748 27 C 8.036883 3.778160 9.784883 1.403225 7.812231 28 C 9.876209 4.409444 12.213779 2.425971 9.857522 29 C 9.171683 4.960038 11.020397 2.426864 8.756748 30 C 10.036699 5.219097 12.180708 2.803780 9.740290 31 C 11.265903 6.624003 13.452537 4.232337 10.820542 32 H 4.950255 4.211220 4.844609 5.688424 6.038150 33 H 3.198083 3.824766 6.131997 4.665096 3.871317 34 H 2.646750 4.615214 5.107986 6.066492 4.137748 35 H 6.410844 4.871565 5.727241 4.901596 6.527969 36 H 6.153629 5.781593 4.315869 6.398564 6.582419 37 H 7.009736 4.634219 5.932765 5.355331 7.593267 38 H 3.677088 5.671038 5.124261 5.635900 3.138827 39 H 4.687615 7.285940 3.372894 7.435122 4.276387 40 H 5.058647 8.515410 2.162745 9.990324 6.336677 41 H 5.779241 9.439998 2.145544 9.850808 5.539164 42 H 1.081145 6.945191 5.176064 8.214225 3.150664 43 H 7.614918 1.080595 9.826307 2.948789 8.471269 44 H 3.136799 8.480340 6.223306 8.509493 1.081494 45 H 8.945832 2.727642 11.342272 2.165852 9.366141 46 H 7.472804 4.044677 8.889747 2.147374 7.148039 47 H 10.705027 5.068022 13.198556 3.408812 10.745026 48 H 9.528053 5.902218 11.180883 3.410001 8.893743 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718333 2.452913 2.452740 1.428558 32 H 6.810521 6.141344 8.078519 7.520930 8.394568 33 H 5.708470 5.023769 6.822095 6.258354 7.064872 34 H 7.066138 6.560744 8.294003 7.866610 8.653654 35 H 6.255860 4.668984 7.193447 5.858932 7.028327 36 H 7.707178 6.350289 8.764365 7.592835 8.719450 37 H 6.542114 5.514577 7.633464 6.769544 7.737439 38 H 6.934654 5.331841 7.797833 6.407230 7.572442 39 H 8.812582 7.055132 9.703366 8.132255 9.405401 40 H 11.149431 10.262823 12.389807 11.595002 12.599708 41 H 11.223673 9.517511 12.161548 10.599226 11.882327 42 H 9.151809 8.583978 10.278375 9.774466 10.567608 43 H 2.916967 4.325221 4.253998 5.325393 5.300531 44 H 9.582630 8.226116 10.304311 9.050259 10.063770 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384822 3.251646 0.000000 34 H 10.016977 2.606216 1.778850 0.000000 35 H 8.269228 3.059450 4.266824 4.749618 0.000000 36 H 9.998132 2.496746 4.716834 4.526854 1.776020 37 H 9.044973 2.473781 4.854941 4.877592 1.774120 38 H 8.742518 4.034329 2.601248 3.460971 3.493050 39 H 10.555995 4.319701 4.530221 4.581098 3.546425 40 H 13.958619 4.494194 6.149632 4.650788 6.437653 41 H 13.028853 5.806659 6.602041 6.115929 5.556287 42 H 11.842607 4.914948 3.580115 2.546624 6.846559 43 H 6.634819 5.143026 4.667070 5.398037 5.927129 44 H 11.047537 6.969084 4.766396 5.189973 7.122487 45 H 4.580813 6.844862 5.865883 7.050688 6.737475 46 H 4.596482 5.573977 4.588204 6.089787 3.781747 47 H 2.676233 8.956400 7.684977 9.113137 8.222544 48 H 2.676185 8.049024 6.780385 8.413820 6.059056 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990476 4.822313 0.000000 39 H 3.172067 4.712610 2.411790 0.000000 40 H 4.930473 6.132238 6.056360 4.951074 0.000000 41 H 4.521865 6.288922 4.768183 2.498499 4.300606 42 H 6.420133 7.187040 4.508409 5.357723 4.702282 43 H 6.815460 5.592498 6.667490 8.347234 9.355084 44 H 7.266485 8.339002 3.662842 4.660629 7.154875 45 H 8.032688 6.783832 7.431900 9.306707 11.177770 46 H 5.499940 4.866897 4.470400 6.054657 9.518174 47 H 9.758747 8.563452 8.810115 10.753467 13.285554 48 H 7.825634 7.159775 6.524761 8.119451 11.945104 41 42 43 44 45 41 H 0.000000 42 H 6.242877 0.000000 43 H 10.485525 7.610384 0.000000 44 H 5.806684 4.167879 9.291131 0.000000 45 H 11.654246 9.146144 2.249350 10.006705 0.000000 46 H 8.509537 8.080242 4.798976 7.538784 4.298493 47 H 13.207000 11.060166 4.700285 11.197298 2.451451 48 H 10.551830 10.217331 6.348167 9.072682 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741426 0.0622863 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2520240137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1770. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3330 2999. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1770. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2401 720. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000450 -0.000003118 -0.000002179 2 9 0.000000277 -0.000002326 -0.000000779 3 9 -0.000000174 0.000001421 -0.000000232 4 8 -0.000000187 0.000001412 0.000000577 5 7 -0.000000042 -0.000001121 0.000003048 6 7 0.000000009 -0.000000344 -0.000001397 7 7 -0.000000162 0.000000343 0.000003712 8 7 -0.000000119 -0.000001144 0.000005264 9 7 -0.000000205 0.000002448 -0.000000048 10 6 -0.000000023 0.000000064 0.000000126 11 6 0.000000062 -0.000000354 -0.000001604 12 6 0.000000135 -0.000001361 0.000001309 13 6 -0.000000091 0.000000451 -0.000000088 14 6 -0.000000012 0.000001098 -0.000002884 15 6 0.000000229 -0.000001061 -0.000001663 16 6 0.000000062 -0.000000747 -0.000000409 17 6 -0.000000211 0.000001974 0.000000381 18 6 0.000000117 -0.000001145 -0.000001471 19 6 0.000000152 -0.000000479 -0.000000433 20 6 -0.000000310 0.000002361 0.000000260 21 6 0.000000144 -0.000001846 0.000003820 22 6 0.000000438 -0.000002866 -0.000001814 23 6 -0.000000119 0.000001142 -0.000000209 24 6 0.000000128 -0.000000460 -0.000001114 25 6 -0.000000222 0.000000365 0.000005139 26 6 0.000000225 -0.000001368 -0.000001239 27 6 -0.000000092 0.000001274 -0.000000858 28 6 0.000000113 -0.000000579 -0.000001068 29 6 -0.000000054 0.000001952 -0.000000372 30 6 0.000000010 0.000001088 -0.000000700 31 6 -0.000000571 0.000001661 -0.000000075 32 1 0.000000276 -0.000001353 -0.000002159 33 1 0.000000121 -0.000001483 0.000001446 34 1 0.000000282 -0.000002484 0.000000850 35 1 -0.000000156 0.000002064 -0.000002450 36 1 -0.000000059 0.000001588 -0.000002898 37 1 0.000000053 0.000000745 -0.000004101 38 1 -0.000000258 0.000001553 0.000001819 39 1 -0.000000363 0.000002952 0.000000648 40 1 0.000000188 -0.000001441 -0.000000838 41 1 -0.000000453 0.000003585 0.000000509 42 1 0.000000267 -0.000003003 0.000003373 43 1 0.000000593 -0.000003820 -0.000001927 44 1 -0.000000357 0.000001201 0.000006059 45 1 0.000000363 -0.000002631 -0.000001546 46 1 -0.000000197 0.000001906 -0.000000638 47 1 0.000000156 -0.000001341 -0.000001039 48 1 -0.000000412 0.000003223 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006059 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000045 Search for a local minimum. Step number 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= 3.64D-11 DEPred=-1.09D-11 R=-3.35D+00 Trust test=-3.35D+00 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-3.55264453D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44485 0.55515 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 -0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 -0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 -0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06541 -0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 -0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 -0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85445 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 -0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 0.00000 1.89620 A25 1.94532 -0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 0.00000 -0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 -0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 -0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 0.00000 -0.00000 0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09829 0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00000 0.00000 3.14047 D5 -2.80481 0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 -0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 -0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00000 0.00000 -0.92454 D31 1.24660 0.00000 0.00000 0.00000 0.00000 1.24660 D32 -2.98885 -0.00000 0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 0.00000 0.00000 -2.99464 D34 -0.82350 0.00000 0.00000 0.00000 0.00000 -0.82350 D35 1.22423 -0.00000 0.00000 0.00000 0.00000 1.22424 D36 1.17167 -0.00000 0.00000 0.00000 0.00000 1.17167 D37 -2.94038 -0.00000 0.00000 0.00000 0.00000 -2.94038 D38 -0.89265 -0.00000 0.00000 0.00000 0.00000 -0.89264 D39 1.15748 0.00000 -0.00000 -0.00000 -0.00000 1.15748 D40 -0.92716 0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 0.00000 0.00000 0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 -0.00000 0.00000 0.00000 -0.98933 D53 2.15723 0.00000 -0.00000 0.00000 -0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92718 -0.00000 -0.00000 0.00000 0.00000 1.92719 D64 -1.24575 -0.00000 0.00000 0.00000 0.00000 -1.24574 D65 -2.17266 -0.00000 -0.00000 0.00000 0.00000 -2.17266 D66 0.93759 -0.00000 0.00000 0.00000 0.00000 0.93759 D67 -0.11052 -0.00000 -0.00000 0.00000 0.00000 -0.11052 D68 2.99974 0.00000 0.00000 0.00000 0.00000 2.99974 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12051 -0.00000 -0.00002 -0.00000 -0.00002 -3.12053 D90 0.02140 -0.00000 -0.00002 -0.00000 -0.00002 0.02139 D91 0.01997 -0.00000 -0.00002 -0.00000 -0.00002 0.01995 D92 -3.12130 -0.00000 -0.00002 -0.00000 -0.00002 -3.12132 D93 -3.14144 0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D102 0.00199 -0.00000 -0.00000 0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 0.00000 0.00064 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.164632D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713794 2.562425 2 9 0 -3.569248 -1.143959 1.731351 3 9 0 -7.010175 -1.112387 -1.438994 4 8 0 -0.873667 0.291265 -1.258019 5 7 0 -2.131462 2.040654 0.731690 6 7 0 1.550470 -1.017449 0.229471 7 7 0 -1.824190 2.743502 -0.380966 8 7 0 -3.485728 3.761326 0.752642 9 7 0 8.661931 0.927565 -1.671005 10 6 0 -1.561456 -0.209441 -0.138602 11 6 0 -0.886587 -1.561876 0.255934 12 6 0 -1.438697 0.801549 1.026233 13 6 0 -3.038261 -0.457415 -0.476343 14 6 0 -0.805194 -2.513046 -0.941183 15 6 0 0.478582 -1.382900 0.865905 16 6 0 -3.968997 -0.908060 0.461432 17 6 0 -3.519367 -0.241669 -1.770111 18 6 0 2.652343 -0.968160 1.054878 19 6 0 -5.304113 -1.135605 0.170112 20 6 0 -4.850933 -0.455911 -2.113844 21 6 0 -3.122953 2.659233 1.391454 22 6 0 2.404349 -1.315420 2.360718 23 6 0 -5.722301 -0.899859 -1.131289 24 6 0 3.949163 -0.565486 0.491104 25 6 0 -2.666635 3.762963 -0.324943 26 6 0 5.113454 -0.519684 1.274028 27 6 0 4.034986 -0.215421 -0.865041 28 6 0 6.325588 -0.136973 0.724158 29 6 0 5.242169 0.168905 -1.426831 30 6 0 6.397470 0.210540 -0.633509 31 6 0 7.645514 0.605718 -1.205347 32 1 0 -1.526745 -2.011921 1.020657 33 1 0 -0.380792 1.026749 1.183416 34 1 0 -1.859959 0.400830 1.948004 35 1 0 -0.152251 -2.099665 -1.711248 36 1 0 -1.796761 -2.677396 -1.370572 37 1 0 -0.403620 -3.479059 -0.624241 38 1 0 -1.072803 1.246456 -1.314452 39 1 0 -2.815691 0.097136 -2.521985 40 1 0 -5.988984 -1.484011 0.933925 41 1 0 -5.210753 -0.284929 -3.122153 42 1 0 -3.536282 2.282157 2.316574 43 1 0 3.087457 -1.360528 3.196789 44 1 0 -2.681027 4.529535 -1.087695 45 1 0 5.079868 -0.785935 2.325178 46 1 0 3.137077 -0.249158 -1.471462 47 1 0 7.218666 -0.105735 1.339030 48 1 0 5.296498 0.437586 -2.476495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610605 4.273448 6.297596 0.000000 5 N 5.075407 3.634325 6.201241 2.932806 0.000000 6 N 2.562361 5.336962 8.722238 3.130782 4.812571 7 N 5.930089 4.755993 6.548415 2.772397 1.351449 8 N 7.155946 5.002667 6.401412 4.786120 2.189792 9 N 9.352613 12.863474 15.806015 9.565723 11.113471 10 C 3.861224 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392979 3.841130 12 C 3.672114 2.970090 6.386067 2.407791 1.449849 13 C 5.017566 2.372172 4.139056 2.420126 2.919243 14 C 3.916352 4.081278 6.380552 2.822983 5.029282 15 C 1.749924 4.146205 7.840103 3.023650 4.307095 16 C 5.229514 1.352089 3.591953 3.738444 3.484895 17 C 6.259356 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260728 9.980203 4.400953 5.660583 19 C 6.536790 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958777 3.844344 6.111223 4.205504 1.342007 22 C 1.711966 6.009106 10.154422 5.140241 5.872865 23 C 7.497863 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641947 11.141430 5.201264 6.619958 25 C 7.072226 5.396383 6.623933 4.017220 2.090271 26 C 4.702262 8.717119 12.437610 6.550917 7.703133 27 C 4.977247 8.088745 11.096375 4.950357 6.757551 28 C 6.077373 9.996812 13.545229 7.479418 8.732916 29 C 6.294724 9.451920 12.319163 6.119389 7.907786 30 C 6.767010 10.332604 13.496810 7.298354 8.829256 31 C 8.191564 11.724183 14.757903 8.525145 10.069777 32 H 2.767124 2.330292 6.076763 3.305078 4.107621 33 H 3.270268 3.895954 7.443228 2.597011 2.072897 34 H 3.416081 2.314083 6.347149 3.356093 2.059650 35 H 4.385225 4.943757 6.933972 2.538189 5.198795 36 H 4.784491 3.887810 5.443677 3.110903 5.176054 37 H 3.821731 4.585052 7.064808 3.852008 5.940642 38 H 5.207864 4.606869 6.389995 0.977358 2.436844 39 H 6.469664 4.494334 4.497723 2.325242 3.851212 40 H 6.938361 2.570340 2.609920 5.841463 5.229211 41 H 8.360995 5.195092 2.599159 4.755767 5.453667 42 H 5.866376 3.475895 6.139637 4.881689 2.131596 43 H 2.446067 6.819540 11.113695 6.185809 6.699393 44 H 8.005358 6.397225 7.120127 4.610693 3.131567 45 H 4.432917 8.676867 12.666677 7.031660 7.907723 46 H 4.909960 7.485551 10.183955 4.052614 6.152611 47 H 6.775319 10.844856 14.532401 8.508121 9.612530 48 H 7.118627 9.940256 12.447209 6.291027 8.248445 6 7 8 9 10 6 N 0.000000 7 N 5.089766 0.000000 8 N 6.962305 2.254271 0.000000 9 N 7.613656 10.720101 12.707080 0.000000 10 C 3.236114 2.974499 4.501570 10.399936 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588691 2.428991 3.609082 10.455318 1.547260 13 C 4.676352 3.424754 4.416833 11.842292 1.535094 14 C 3.025954 5.383633 7.030082 10.099351 2.553951 15 C 1.299056 4.887192 6.495510 8.873633 2.558866 16 C 5.525422 4.317840 4.703353 12.940523 2.577666 17 C 5.504853 3.703322 4.731742 12.237685 2.548779 18 C 1.377625 5.989777 7.754695 6.865810 4.444789 19 C 6.855858 5.240326 5.256025 14.237161 3.867889 20 C 6.839913 4.732893 5.278789 13.590717 3.844864 21 C 6.058801 2.198944 1.324499 12.298814 3.606749 22 C 2.315191 6.470875 7.940546 7.774517 4.816368 23 C 7.399911 5.388166 5.502554 14.509889 4.332982 24 C 2.454883 6.711298 8.606237 5.395748 5.557897 25 C 6.398726 1.323689 1.353553 11.755330 4.127486 26 C 3.746161 7.843360 9.620021 4.833160 6.829802 27 C 2.830905 6.581755 8.659824 4.833696 5.643395 28 C 4.880749 8.714203 10.557437 3.511202 7.934423 29 C 4.216564 7.593143 9.686680 3.511404 6.934839 30 C 5.074062 8.606705 10.592785 2.591969 7.985351 31 C 6.468612 9.742948 11.734400 1.163411 9.304339 32 H 3.329294 4.966595 6.102445 10.940509 2.143366 33 H 2.969601 2.734580 4.159820 9.483058 2.160987 34 H 4.073806 3.303558 3.919815 11.139338 2.194416 35 H 2.799436 5.293515 7.178721 9.319632 2.834082 36 H 4.064421 5.510554 6.986973 11.066627 2.768378 37 H 3.256811 6.387290 7.988640 10.134016 3.502403 38 H 3.793484 1.917584 4.052118 9.746479 1.934177 39 H 5.279789 3.545460 4.959679 11.539046 2.710647 40 H 7.586653 6.078348 5.814871 15.074836 4.730523 41 H 7.581828 5.306064 5.861905 14.000976 4.714302 42 H 6.412367 3.228129 2.153226 12.904732 4.016950 43 H 3.359316 7.332644 8.684124 7.746325 5.836285 44 H 7.099966 2.103223 2.150471 11.915416 4.961059 45 H 4.111233 8.212561 9.824454 5.633536 7.107021 46 H 2.449646 5.895708 8.055567 5.652301 4.884087 47 H 5.847289 9.635859 11.396581 3.494429 8.904195 48 H 4.844801 7.772560 9.929857 3.495001 7.274332 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070551 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814834 4.491106 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457499 5.915106 4.280829 2.221027 19 C 4.438874 4.407601 2.451923 4.834521 5.829651 20 C 4.749215 4.804647 2.442783 4.687744 6.175916 21 C 4.910040 2.533988 3.634464 6.129084 5.439310 22 C 3.914219 4.586001 6.197345 4.757943 2.438770 23 C 5.074129 5.089101 2.797995 5.178461 6.532462 24 C 4.942932 5.584281 7.054909 5.333700 3.585189 25 C 5.644457 3.479007 4.239413 6.575182 6.147391 26 C 6.174396 6.688628 8.337753 6.626541 4.732203 27 C 5.224117 5.879826 7.088051 5.358378 4.123978 28 C 7.366482 7.826635 9.445929 7.698515 5.979959 29 C 6.587029 7.145050 8.358303 6.633198 5.509673 30 C 7.549176 8.031784 9.460650 7.706553 6.310352 31 C 8.923596 9.356346 10.761262 9.011712 7.720726 32 H 1.094141 2.814853 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150203 2.577935 34 H 2.768170 1.089816 2.828858 4.236816 3.133912 35 H 2.167550 4.191156 3.542744 1.090972 2.748348 36 H 2.172171 4.239804 2.696161 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787453 3.751568 39 H 3.767041 3.870679 2.131130 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607729 6.468714 41 H 5.633869 5.711213 3.427796 5.397230 7.034108 42 H 5.103304 2.873507 3.943813 6.408260 5.626386 43 H 4.947948 5.465525 7.199440 5.796882 3.498536 44 H 6.490811 4.462057 5.036967 7.289593 6.982590 45 H 6.362582 6.833671 8.594212 6.948812 4.863917 46 H 4.571323 5.317911 6.258469 4.576886 3.717022 47 H 8.305936 8.710393 10.422275 8.681984 6.876317 48 H 7.049436 7.600291 8.617995 6.949392 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648153 6.826299 0.000000 19 C 1.385344 2.783685 8.007249 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782369 4.309044 6.828272 4.544219 4.997714 22 C 6.662790 7.301171 1.373794 8.015701 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925623 7.810051 1.470282 9.276378 9.178205 25 C 4.912534 4.341974 7.251135 5.585458 5.076438 26 C 9.126996 9.158038 2.511219 10.493983 10.524768 27 C 8.142667 7.608422 2.482822 9.441241 8.976463 28 C 10.326766 10.156548 3.780605 11.685640 11.535623 29 C 9.464194 8.777865 3.762844 10.745977 10.135733 30 C 10.483979 9.991997 4.273870 11.806141 11.364951 31 C 11.830746 11.211226 5.702409 13.138376 12.574323 32 H 2.737853 3.859108 4.307596 3.969869 4.826643 33 H 4.140044 4.492533 3.632643 5.471896 5.749118 34 H 2.893291 4.121992 4.799238 4.169379 5.116496 35 H 4.550606 3.846178 4.098476 5.568717 4.994159 36 H 3.347446 3.009945 5.347787 4.129448 3.849080 37 H 4.527762 4.636981 4.296856 5.489772 5.580047 38 H 4.022890 2.899623 4.939125 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867722 2.148173 40 H 2.152978 3.867071 8.657556 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715680 4.803225 7.103205 4.406089 5.371584 43 H 7.581586 8.340986 2.220599 8.923553 9.593705 44 H 5.798801 4.892125 7.953622 6.368395 5.533185 45 H 9.239612 9.540150 2.745860 10.611015 10.882768 46 H 7.393681 6.663144 2.671016 8.644896 8.016464 47 H 11.250676 11.179918 4.655730 12.619310 12.558669 48 H 9.812827 8.870165 4.630147 11.038677 10.193144 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078186 8.854899 0.000000 24 C 7.824594 2.538564 9.812297 0.000000 25 C 2.091044 7.662743 5.632867 7.947968 0.000000 26 C 8.829365 3.025449 11.106019 1.403794 9.023722 27 C 8.036883 3.778161 9.784885 1.403225 7.812232 28 C 9.876183 4.409443 12.213775 2.425971 9.857495 29 C 9.171681 4.960038 11.020399 2.426864 8.756746 30 C 10.036684 5.219097 12.180707 2.803780 9.740274 31 C 11.265886 6.624002 13.452536 4.232337 10.820524 32 H 4.950257 4.211220 4.844610 5.688424 6.038152 33 H 3.198082 3.824762 6.131997 4.665086 3.871317 34 H 2.646750 4.615211 5.107986 6.066484 4.137748 35 H 6.410845 4.871565 5.727246 4.901597 6.527969 36 H 6.153631 5.781594 4.315873 6.398566 6.582420 37 H 7.009738 4.634221 5.932768 5.355337 7.593267 38 H 3.677088 5.671037 5.124260 5.635895 3.138828 39 H 4.687616 7.285940 3.372894 7.435121 4.276388 40 H 5.058649 8.515409 2.162745 9.990323 6.336678 41 H 5.779243 9.439998 2.145544 9.850808 5.539166 42 H 1.081145 6.945186 5.176066 8.214214 3.150664 43 H 7.614913 1.080595 9.826307 2.948789 8.471265 44 H 3.136799 8.480336 6.223307 8.509481 1.081494 45 H 8.945798 2.727641 11.342266 2.165853 9.366105 46 H 7.472817 4.044677 8.889752 2.147374 7.148055 47 H 10.704993 5.068021 13.198550 3.408812 10.744990 48 H 9.528058 5.902218 11.180888 3.410001 8.893750 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520930 8.394569 33 H 5.708450 5.023769 6.822075 6.258352 7.064861 34 H 7.066122 6.560744 8.293987 7.866608 8.653645 35 H 6.255865 4.668981 7.193452 5.858930 7.028329 36 H 7.707184 6.350287 8.764371 7.592834 8.719453 37 H 6.542128 5.514575 7.633477 6.769545 7.737446 38 H 6.934641 5.331844 7.797820 6.407231 7.572436 39 H 8.812577 7.055135 9.703362 8.132258 9.405400 40 H 11.149427 10.262825 12.389803 11.595003 12.599707 41 H 11.223670 9.517514 12.161545 10.599229 11.882327 42 H 9.151784 8.583978 10.278350 9.774463 10.567593 43 H 2.916966 4.325222 4.253997 5.325393 5.300531 44 H 9.582603 8.226118 10.304282 9.050256 10.063753 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384811 3.251648 0.000000 34 H 10.016967 2.606218 1.778850 0.000000 35 H 8.269230 3.059450 4.266822 4.749618 0.000000 36 H 9.998134 2.496746 4.716833 4.526855 1.776020 37 H 9.044980 2.473781 4.854941 4.877592 1.774120 38 H 8.742511 4.034329 2.601248 3.460971 3.493048 39 H 10.555994 4.319700 4.530221 4.581097 3.546427 40 H 13.958617 4.494195 6.149632 4.650788 6.437657 41 H 13.028853 5.806660 6.602041 6.115929 5.556291 42 H 11.842590 4.914951 3.580114 2.546624 6.846560 43 H 6.634818 5.143026 4.667067 5.398034 5.927128 44 H 11.047517 6.969086 4.766396 5.189974 7.122487 45 H 4.580812 6.844864 5.865855 7.050665 6.737484 46 H 4.596481 5.573977 4.588215 6.089795 3.781739 47 H 2.676233 8.956401 7.684953 9.113116 8.222552 48 H 2.676185 8.049024 6.780389 8.413823 6.059051 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990473 4.822312 0.000000 39 H 3.172065 4.712610 2.411790 0.000000 40 H 4.930478 6.132241 6.056359 4.951074 0.000000 41 H 4.521867 6.288924 4.768182 2.498500 4.300607 42 H 6.420136 7.187042 4.508409 5.357725 4.702285 43 H 6.815461 5.592500 6.667490 8.347234 9.355083 44 H 7.266484 8.339002 3.662842 4.660630 7.154876 45 H 8.032697 6.783851 7.431882 9.306699 11.177763 46 H 5.499934 4.866886 4.470414 6.054664 9.518179 47 H 9.758755 8.563469 8.810099 10.753460 13.285547 48 H 7.825630 7.159770 6.524768 8.119457 11.945108 41 42 43 44 45 41 H 0.000000 42 H 6.242879 0.000000 43 H 10.485525 7.610378 0.000000 44 H 5.806685 4.167878 9.291128 0.000000 45 H 11.654240 9.146109 2.249348 10.006669 0.000000 46 H 8.509543 8.080253 4.798977 7.538801 4.298494 47 H 13.206995 11.060132 4.700283 11.197261 2.451451 48 H 10.551835 10.217335 6.348167 9.072690 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741425 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2522376305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2385 2247. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000480 -0.000003135 -0.000002078 2 9 0.000000311 -0.000002311 -0.000000752 3 9 -0.000000139 0.000001436 -0.000000227 4 8 -0.000000200 0.000001484 0.000000598 5 7 -0.000000005 -0.000000975 0.000002923 6 7 0.000000143 -0.000000209 -0.000001408 7 7 -0.000000147 0.000000369 0.000003733 8 7 -0.000000068 -0.000001142 0.000005294 9 7 -0.000000286 0.000002401 -0.000000004 10 6 -0.000000004 0.000000090 0.000000082 11 6 0.000000096 -0.000000394 -0.000001729 12 6 0.000000109 -0.000001359 0.000001319 13 6 -0.000000021 0.000000424 0.000000020 14 6 -0.000000028 0.000001096 -0.000002856 15 6 0.000000132 -0.000001080 -0.000001603 16 6 0.000000088 -0.000000775 -0.000000429 17 6 -0.000000264 0.000002002 0.000000300 18 6 0.000000224 -0.000001221 -0.000001396 19 6 0.000000053 -0.000000468 -0.000000538 20 6 -0.000000288 0.000002355 0.000000268 21 6 0.000000053 -0.000001855 0.000003846 22 6 0.000000374 -0.000002810 -0.000001872 23 6 -0.000000140 0.000001099 -0.000000135 24 6 0.000000088 -0.000000450 -0.000001155 25 6 -0.000000191 0.000000221 0.000005112 26 6 0.000000204 -0.000001360 -0.000001266 27 6 -0.000000133 0.000001203 -0.000000718 28 6 0.000000101 -0.000000643 -0.000000950 29 6 -0.000000243 0.000001960 -0.000000461 30 6 -0.000000095 0.000001033 -0.000000534 31 6 -0.000000157 0.000001820 -0.000000278 32 1 0.000000226 -0.000001348 -0.000002119 33 1 0.000000132 -0.000001498 0.000001429 34 1 0.000000262 -0.000002504 0.000000884 35 1 -0.000000159 0.000002072 -0.000002437 36 1 -0.000000084 0.000001580 -0.000002911 37 1 0.000000064 0.000000721 -0.000004097 38 1 -0.000000247 0.000001549 0.000001801 39 1 -0.000000370 0.000002951 0.000000645 40 1 0.000000208 -0.000001437 -0.000000839 41 1 -0.000000440 0.000003580 0.000000525 42 1 0.000000237 -0.000003027 0.000003426 43 1 0.000000500 -0.000003814 -0.000002035 44 1 -0.000000362 0.000001203 0.000006061 45 1 0.000000372 -0.000002662 -0.000001601 46 1 -0.000000207 0.000001926 -0.000000650 47 1 0.000000203 -0.000001356 -0.000001067 48 1 -0.000000380 0.000003257 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006061 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000014 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= -5.64D-11 DEPred=-9.16D-12 R= 6.15D+00 Trust test= 6.15D+00 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.57242035D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90608 0.09392 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 -0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 0.00000 -0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 0.00000 -0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 -0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 -0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 -0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 -0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 -0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 0.00000 0.00000 1.86956 A3 2.09797 -0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 0.00000 -0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 0.00000 0.00000 1.90526 A27 2.14809 -0.00000 -0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 0.00000 0.00000 1.92655 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89931 0.00000 -0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 -0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 0.00000 -0.00000 0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 0.00000 -0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 0.00000 -0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 -0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 -0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 -0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 -0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 0.00000 -0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 -0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 -0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 -0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 -0.00000 -0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 -0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 -0.00000 -0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99464 -0.00000 -0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 -0.00000 -0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00000 -0.00000 -0.00000 1.22423 D36 1.17167 -0.00000 -0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 -0.00000 -0.00000 -0.00000 -2.94038 D38 -0.89264 -0.00000 -0.00000 -0.00000 -0.00000 -0.89265 D39 1.15748 -0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98933 -0.00000 -0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 -0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 -0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 -0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 -0.00000 -0.00000 -0.00001 1.92718 D64 -1.24574 -0.00000 -0.00000 -0.00001 -0.00001 -1.24575 D65 -2.17266 0.00000 -0.00000 -0.00000 -0.00000 -2.17267 D66 0.93759 -0.00000 -0.00000 -0.00001 -0.00001 0.93759 D67 -0.11052 0.00000 -0.00000 -0.00000 -0.00000 -0.11052 D68 2.99974 -0.00000 -0.00000 -0.00001 -0.00001 2.99973 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 -0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12053 0.00000 0.00000 0.00000 0.00000 -3.12052 D90 0.02139 0.00000 0.00000 0.00000 0.00000 0.02139 D91 0.01995 0.00000 0.00000 0.00000 0.00000 0.01995 D92 -3.12132 0.00000 0.00000 0.00000 0.00000 -3.12132 D93 -3.14144 -0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 0.00000 -0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.661280D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713780 2.562428 2 9 0 -3.569249 -1.143963 1.731349 3 9 0 -7.010171 -1.112395 -1.439002 4 8 0 -0.873667 0.291273 -1.258015 5 7 0 -2.131470 2.040656 0.731695 6 7 0 1.550472 -1.017445 0.229472 7 7 0 -1.824198 2.743507 -0.380959 8 7 0 -3.485743 3.761322 0.752645 9 7 0 8.661938 0.927543 -1.671012 10 6 0 -1.561457 -0.209437 -0.138600 11 6 0 -0.886585 -1.561870 0.255935 12 6 0 -1.438702 0.801552 1.026237 13 6 0 -3.038261 -0.457414 -0.476343 14 6 0 -0.805190 -2.513040 -0.941182 15 6 0 0.478583 -1.382893 0.865906 16 6 0 -3.968997 -0.908063 0.461429 17 6 0 -3.519365 -0.241666 -1.770111 18 6 0 2.652345 -0.968154 1.054879 19 6 0 -5.304111 -1.135611 0.170107 20 6 0 -4.850930 -0.455912 -2.113847 21 6 0 -3.122965 2.659229 1.391457 22 6 0 2.404350 -1.315409 2.360720 23 6 0 -5.722298 -0.899864 -1.131294 24 6 0 3.949166 -0.565485 0.491104 25 6 0 -2.666647 3.762964 -0.324937 26 6 0 5.113457 -0.519686 1.274026 27 6 0 4.034989 -0.215424 -0.865043 28 6 0 6.325593 -0.136981 0.724154 29 6 0 5.242173 0.168897 -1.426834 30 6 0 6.397475 0.210530 -0.633513 31 6 0 7.645521 0.605702 -1.205352 32 1 0 -1.526742 -2.011917 1.020658 33 1 0 -0.380798 1.026755 1.183421 34 1 0 -1.859964 0.400830 1.948007 35 1 0 -0.152248 -2.099657 -1.711247 36 1 0 -1.796757 -2.677392 -1.370571 37 1 0 -0.403614 -3.479052 -0.624241 38 1 0 -1.072805 1.246463 -1.314447 39 1 0 -2.815689 0.097142 -2.521984 40 1 0 -5.988983 -1.484020 0.933919 41 1 0 -5.210749 -0.284929 -3.122157 42 1 0 -3.536296 2.282150 2.316575 43 1 0 3.087457 -1.360514 3.196791 44 1 0 -2.681041 4.529537 -1.087688 45 1 0 5.079872 -0.785935 2.325177 46 1 0 3.137080 -0.249159 -1.471463 47 1 0 7.218671 -0.105745 1.339027 48 1 0 5.296502 0.437576 -2.476498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610602 4.273448 6.297596 0.000000 5 N 5.075403 3.634324 6.201240 2.932806 0.000000 6 N 2.562361 5.336964 8.722238 3.130784 4.812578 7 N 5.930083 4.755993 6.548416 2.772397 1.351449 8 N 7.155941 5.002665 6.401409 4.786119 2.189792 9 N 9.352613 12.863480 15.806017 9.565729 11.113491 10 C 3.861221 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392980 3.841130 12 C 3.672109 2.970090 6.386068 2.407791 1.449849 13 C 5.017564 2.372172 4.139056 2.420126 2.919243 14 C 3.916354 4.081276 6.380550 2.822985 5.029282 15 C 1.749924 4.146206 7.840102 3.023649 4.307096 16 C 5.229514 1.352089 3.591953 3.738444 3.484895 17 C 6.259355 3.616193 3.612967 2.746995 3.659820 18 C 2.537978 6.260731 9.980203 4.400954 5.660589 19 C 6.536791 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958773 3.844342 6.111220 4.205503 1.342007 22 C 1.711966 6.009108 10.154423 5.140239 5.872865 23 C 7.497863 3.590255 1.341071 4.994406 5.001143 24 C 3.979085 7.641950 11.141431 5.201266 6.619969 25 C 7.072221 5.396382 6.623931 4.017220 2.090271 26 C 4.702262 8.717124 12.437612 6.550919 7.703145 27 C 4.977247 8.088749 11.096375 4.950361 6.757564 28 C 6.077373 9.996817 13.545231 7.479421 8.732930 29 C 6.294724 9.451925 12.319164 6.119393 7.907802 30 C 6.767011 10.332609 13.496812 7.298358 8.829273 31 C 8.191564 11.724188 14.757904 8.525151 10.069796 32 H 2.767125 2.330292 6.076763 3.305078 4.107620 33 H 3.270262 3.895954 7.443228 2.597010 2.072897 34 H 3.416077 2.314083 6.347150 3.356093 2.059650 35 H 4.385227 4.943755 6.933967 2.538190 5.198795 36 H 4.784492 3.887807 5.443674 3.110906 5.176054 37 H 3.821735 4.585050 7.064806 3.852009 5.940642 38 H 5.207860 4.606869 6.389995 0.977358 2.436844 39 H 6.469663 4.494334 4.497723 2.325243 3.851211 40 H 6.938362 2.570340 2.609920 5.841463 5.229211 41 H 8.360995 5.195092 2.599159 4.755767 5.453667 42 H 5.866372 3.475892 6.139634 4.881688 2.131596 43 H 2.446067 6.819542 11.113696 6.185806 6.699392 44 H 8.005352 6.397224 7.120125 4.610693 3.131567 45 H 4.432917 8.676871 12.666678 7.031661 7.907733 46 H 4.909960 7.485554 10.183954 4.052618 6.152623 47 H 6.775319 10.844862 14.532403 8.508124 9.612545 48 H 7.118627 9.940261 12.447209 6.291033 8.248462 6 7 8 9 10 6 N 0.000000 7 N 5.089772 0.000000 8 N 6.962312 2.254271 0.000000 9 N 7.613656 10.720122 12.707107 0.000000 10 C 3.236117 2.974499 4.501569 10.399943 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588697 2.428991 3.609082 10.455332 1.547260 13 C 4.676353 3.424754 4.416830 11.842297 1.535094 14 C 3.025951 5.383634 7.030081 10.099346 2.553951 15 C 1.299056 4.887192 6.495511 8.873633 2.558866 16 C 5.525424 4.317840 4.703350 12.940528 2.577666 17 C 5.504853 3.703322 4.731739 12.237688 2.548779 18 C 1.377625 5.989782 7.754703 6.865810 4.444791 19 C 6.855859 5.240326 5.256022 14.237165 3.867889 20 C 6.839913 4.732893 5.278785 13.590719 3.844864 21 C 6.058808 2.198944 1.324499 12.298837 3.606748 22 C 2.315191 6.470874 7.940547 7.774517 4.816367 23 C 7.399912 5.388166 5.502550 14.509892 4.332982 24 C 2.454883 6.711308 8.606250 5.395748 5.557901 25 C 6.398732 1.323689 1.353553 11.755355 4.127486 26 C 3.746161 7.843371 9.620037 4.833160 6.829805 27 C 2.830905 6.581769 8.659840 4.833696 5.643399 28 C 4.880749 8.714217 10.557457 3.511202 7.934428 29 C 4.216564 7.593159 9.686700 3.511404 6.934844 30 C 5.074062 8.606722 10.592807 2.591969 7.985356 31 C 6.468612 9.742967 11.734425 1.163411 9.304345 32 H 3.329294 4.966595 6.102443 10.940508 2.143366 33 H 2.969609 2.734580 4.159821 9.483075 2.160987 34 H 4.073812 3.303558 3.919815 11.139352 2.194416 35 H 2.799434 5.293516 7.178721 9.319627 2.834081 36 H 4.064419 5.510556 6.986971 11.066622 2.768379 37 H 3.256807 6.387291 7.988639 10.134005 3.502403 38 H 3.793487 1.917584 4.052117 9.746490 1.934177 39 H 5.279789 3.545460 4.959676 11.539048 2.710647 40 H 7.586654 6.078348 5.814868 15.074839 4.730523 41 H 7.581827 5.306064 5.861902 14.000977 4.714302 42 H 6.412374 3.228129 2.153226 12.904756 4.016949 43 H 3.359316 7.332642 8.684124 7.746325 5.836284 44 H 7.099973 2.103223 2.150471 11.915443 4.961059 45 H 4.111233 8.212570 9.824467 5.633536 7.107024 46 H 2.449646 5.895721 8.055582 5.652301 4.884091 47 H 5.847289 9.635874 11.396601 3.494429 8.904200 48 H 4.844801 7.772578 9.929878 3.495001 7.274338 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070550 0.000000 15 C 1.505916 2.910926 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814832 4.491106 17 C 3.574819 3.638272 1.397084 3.634970 4.922862 18 C 3.676253 4.457505 5.915107 4.280828 2.221027 19 C 4.438874 4.407601 2.451923 4.834518 5.829652 20 C 4.749215 4.804647 2.442783 4.687742 6.175915 21 C 4.910039 2.533988 3.634462 6.129083 5.439311 22 C 3.914219 4.586002 6.197345 4.757944 2.438770 23 C 5.074128 5.089101 2.797995 5.178458 6.532462 24 C 4.942932 5.584289 7.054911 5.333697 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174396 6.688637 8.337756 6.626538 4.732203 27 C 5.224117 5.879836 7.088054 5.358374 4.123978 28 C 7.366482 7.826645 9.445932 7.698511 5.979960 29 C 6.587029 7.145062 8.358306 6.633193 5.509673 30 C 7.549176 8.031797 9.460654 7.706549 6.310352 31 C 8.923596 9.356359 10.761266 9.011706 7.720726 32 H 1.094141 2.814851 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577936 34 H 2.768170 1.089816 2.828858 4.236815 3.133914 35 H 2.167550 4.191157 3.542742 1.090972 2.748348 36 H 2.172171 4.239804 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787454 3.751567 39 H 3.767041 3.870679 2.131130 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607726 6.468714 41 H 5.633869 5.711213 3.427796 5.397229 7.034108 42 H 5.103302 2.873507 3.943810 6.408258 5.626387 43 H 4.947948 5.465524 7.199439 5.796883 3.498535 44 H 6.490811 4.462057 5.036966 7.289593 6.982591 45 H 6.362581 6.833679 8.594214 6.948809 4.863917 46 H 4.571323 5.317921 6.258471 4.576882 3.717022 47 H 8.305936 8.710404 10.422278 8.681980 6.876317 48 H 7.049436 7.600303 8.617999 6.949387 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648155 6.826299 0.000000 19 C 1.385344 2.783685 8.007250 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782366 4.309042 6.828280 4.544216 4.997711 22 C 6.662791 7.301170 1.373794 8.015702 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925626 7.810052 1.470282 9.276380 9.178206 25 C 4.912533 4.341972 7.251141 5.585456 5.076436 26 C 9.127000 9.158039 2.511219 10.493985 10.524769 27 C 8.142669 7.608423 2.482822 9.441243 8.976464 28 C 10.326770 10.156550 3.780605 11.685643 11.535624 29 C 9.464197 8.777867 3.762844 10.745980 10.135734 30 C 10.483983 9.992000 4.273870 11.806144 11.364953 31 C 11.830750 11.211229 5.702409 13.138380 12.574325 32 H 2.737853 3.859109 4.307596 3.969870 4.826644 33 H 4.140044 4.492532 3.632649 5.471896 5.749117 34 H 2.893291 4.121992 4.799243 4.169380 5.116496 35 H 4.550603 3.846176 4.098475 5.568713 4.994156 36 H 3.347443 3.009945 5.347786 4.129444 3.849078 37 H 4.527760 4.636980 4.296853 5.489770 5.580046 38 H 4.022890 2.899623 4.939127 5.077611 4.220349 39 H 3.352806 1.084095 6.620287 3.867723 2.148173 40 H 2.152978 3.867071 8.657557 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715677 4.803222 7.103213 4.406085 5.371581 43 H 7.581587 8.340986 2.220599 8.923554 9.593705 44 H 5.798800 4.892123 7.953628 6.368394 5.533183 45 H 9.239615 9.540151 2.745860 10.611018 10.882769 46 H 7.393683 6.663145 2.671016 8.644897 8.016464 47 H 11.250680 11.179921 4.655730 12.619313 12.558671 48 H 9.812830 8.870167 4.630147 11.038679 10.193145 21 22 23 24 25 21 C 0.000000 22 C 6.876658 0.000000 23 C 5.078183 8.854899 0.000000 24 C 7.824606 2.538564 9.812299 0.000000 25 C 2.091044 7.662743 5.632866 7.947980 0.000000 26 C 8.829380 3.025449 11.106020 1.403795 9.023735 27 C 8.036898 3.778160 9.784886 1.403225 7.812248 28 C 9.876201 4.409443 12.213777 2.425971 9.857512 29 C 9.171699 4.960038 11.020400 2.426864 8.756765 30 C 10.036704 5.219097 12.180709 2.803780 9.740294 31 C 11.265908 6.624003 13.452538 4.232337 10.820547 32 H 4.950255 4.211220 4.844610 5.688424 6.038151 33 H 3.198083 3.824763 6.131997 4.665096 3.871317 34 H 2.646750 4.615212 5.107986 6.066492 4.137748 35 H 6.410844 4.871566 5.727242 4.901595 6.527969 36 H 6.153629 5.781594 4.315870 6.398563 6.582419 37 H 7.009736 4.634221 5.932766 5.355330 7.593267 38 H 3.677088 5.671035 5.124261 5.635900 3.138828 39 H 4.687614 7.285938 3.372894 7.435122 4.276387 40 H 5.058647 8.515411 2.162745 9.990325 6.336677 41 H 5.779240 9.439998 2.145544 9.850808 5.539164 42 H 1.081145 6.945189 5.176062 8.214226 3.150664 43 H 7.614914 1.080595 9.826307 2.948789 8.471264 44 H 3.136799 8.480336 6.223306 8.509493 1.081494 45 H 8.945810 2.727641 11.342268 2.165852 9.366117 46 H 7.472830 4.044677 8.889753 2.147374 7.148069 47 H 10.705011 5.068021 13.198552 3.408812 10.745008 48 H 9.528077 5.902218 11.180889 3.410001 8.893771 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141344 8.078519 7.520930 8.394568 33 H 5.708461 5.023782 6.822088 6.258367 7.064875 34 H 7.066131 6.560754 8.293998 7.866619 8.653656 35 H 6.255863 4.668978 7.193449 5.858926 7.028325 36 H 7.707182 6.350284 8.764367 7.592830 8.719449 37 H 6.542121 5.514568 7.633469 6.769536 7.737437 38 H 6.934646 5.331851 7.797827 6.407240 7.572445 39 H 8.812578 7.055136 9.703363 8.132259 9.405401 40 H 11.149430 10.262827 12.389806 11.595006 12.599710 41 H 11.223670 9.517514 12.161546 10.599229 11.882328 42 H 9.151799 8.583992 10.278368 9.774480 10.567613 43 H 2.916966 4.325222 4.253997 5.325393 5.300531 44 H 9.582616 8.226133 10.304300 9.050277 10.063774 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384826 3.251647 0.000000 34 H 10.016980 2.606216 1.778850 0.000000 35 H 8.269226 3.059450 4.266824 4.749618 0.000000 36 H 9.998130 2.496746 4.716833 4.526854 1.776020 37 H 9.044970 2.473781 4.854942 4.877592 1.774120 38 H 8.742521 4.034329 2.601248 3.460971 3.493049 39 H 10.555996 4.319702 4.530221 4.581098 3.546425 40 H 13.958621 4.494195 6.149632 4.650788 6.437653 41 H 13.028854 5.806660 6.602041 6.115929 5.556288 42 H 11.842612 4.914949 3.580115 2.546624 6.846558 43 H 6.634818 5.143027 4.667066 5.398035 5.927130 44 H 11.047542 6.969085 4.766396 5.189974 7.122487 45 H 4.580813 6.844863 5.865864 7.050673 6.737482 46 H 4.596481 5.573977 4.588227 6.089804 3.781735 47 H 2.676233 8.956400 7.684966 9.113127 8.222549 48 H 2.676185 8.049024 6.780404 8.413834 6.059046 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990476 4.822312 0.000000 39 H 3.172067 4.712610 2.411790 0.000000 40 H 4.930473 6.132239 6.056360 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498499 4.300606 42 H 6.420132 7.187040 4.508409 5.357722 4.702281 43 H 6.815461 5.592501 6.667487 8.347232 9.355085 44 H 7.266485 8.339002 3.662842 4.660629 7.154875 45 H 8.032695 6.783846 7.431886 9.306700 11.177766 46 H 5.499931 4.866879 4.470421 6.054665 9.518180 47 H 9.758751 8.563461 8.810105 10.753462 13.285551 48 H 7.825626 7.159760 6.524779 8.119459 11.945110 41 42 43 44 45 41 H 0.000000 42 H 6.242875 0.000000 43 H 10.485524 7.610380 0.000000 44 H 5.806683 4.167878 9.291126 0.000000 45 H 11.654241 9.146123 2.249348 10.006680 0.000000 46 H 8.509543 8.080266 4.798976 7.538815 4.298494 47 H 13.206996 11.060151 4.700283 11.197279 2.451451 48 H 10.551835 10.217354 6.348167 9.072713 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741427 0.0622863 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2520136703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 648. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1468 418. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1449 725. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 2 cycles NFock= 2 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000571 -0.000003111 -0.000002111 2 9 0.000000310 -0.000002314 -0.000000748 3 9 -0.000000114 0.000001443 -0.000000217 4 8 -0.000000174 0.000001440 0.000000562 5 7 0.000000018 -0.000001076 0.000002973 6 7 0.000000298 -0.000000153 -0.000001551 7 7 -0.000000171 0.000000378 0.000003693 8 7 -0.000000040 -0.000001137 0.000005266 9 7 -0.000000257 0.000002429 -0.000000017 10 6 0.000000017 0.000000100 0.000000102 11 6 0.000000013 -0.000000368 -0.000001787 12 6 0.000000093 -0.000001341 0.000001308 13 6 -0.000000010 0.000000430 0.000000002 14 6 -0.000000023 0.000001077 -0.000002877 15 6 0.000000030 -0.000001150 -0.000001453 16 6 0.000000001 -0.000000797 -0.000000377 17 6 -0.000000286 0.000001996 0.000000258 18 6 0.000000202 -0.000001252 -0.000001204 19 6 0.000000088 -0.000000454 -0.000000538 20 6 -0.000000328 0.000002342 0.000000291 21 6 0.000000052 -0.000001802 0.000003822 22 6 0.000000350 -0.000002826 -0.000001937 23 6 -0.000000131 0.000001116 -0.000000160 24 6 0.000000103 -0.000000467 -0.000001118 25 6 -0.000000227 0.000000264 0.000005148 26 6 0.000000201 -0.000001362 -0.000001288 27 6 -0.000000134 0.000001219 -0.000000753 28 6 0.000000077 -0.000000642 -0.000000944 29 6 -0.000000200 0.000001966 -0.000000467 30 6 -0.000000050 0.000001052 -0.000000550 31 6 -0.000000262 0.000001770 -0.000000232 32 1 0.000000235 -0.000001358 -0.000002104 33 1 0.000000154 -0.000001499 0.000001436 34 1 0.000000261 -0.000002515 0.000000885 35 1 -0.000000147 0.000002084 -0.000002444 36 1 -0.000000084 0.000001589 -0.000002904 37 1 0.000000063 0.000000726 -0.000004086 38 1 -0.000000260 0.000001565 0.000001821 39 1 -0.000000351 0.000002948 0.000000643 40 1 0.000000209 -0.000001432 -0.000000840 41 1 -0.000000436 0.000003582 0.000000522 42 1 0.000000245 -0.000003027 0.000003431 43 1 0.000000478 -0.000003815 -0.000002065 44 1 -0.000000358 0.000001194 0.000006064 45 1 0.000000380 -0.000002646 -0.000001601 46 1 -0.000000208 0.000001923 -0.000000657 47 1 0.000000189 -0.000001346 -0.000001068 48 1 -0.000000387 0.000003258 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006064 RMS 0.000001643 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 0.000000029 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 Trust test= 0.00D+00 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-8.47517180D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621607D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86956 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 0.00000 0.00000 1.92019 A19 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89932 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 -0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 -0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 -0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06822 D15 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00001 0.00001 -0.92453 D31 1.24660 0.00000 0.00000 0.00001 0.00001 1.24660 D32 -2.98885 0.00000 0.00000 0.00001 0.00001 -2.98884 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82350 0.00000 0.00000 0.00001 0.00001 -0.82350 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22424 D36 1.17167 0.00000 0.00000 0.00001 0.00001 1.17167 D37 -2.94038 0.00000 0.00000 0.00001 0.00001 -2.94038 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89264 D39 1.15748 0.00000 0.00000 -0.00000 -0.00000 1.15747 D40 -0.92716 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12786 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92718 0.00000 0.00000 0.00001 0.00001 1.92719 D64 -1.24575 0.00000 0.00000 0.00001 0.00001 -1.24574 D65 -2.17267 0.00000 0.00000 0.00001 0.00001 -2.17266 D66 0.93759 0.00000 0.00000 0.00001 0.00001 0.93760 D67 -0.11052 0.00000 0.00000 0.00001 0.00001 -0.11051 D68 2.99973 0.00000 0.00000 0.00001 0.00001 2.99975 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 0.00000 0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12052 -0.00000 0.00000 -0.00001 -0.00001 -3.12054 D90 0.02139 -0.00000 0.00000 -0.00001 -0.00001 0.02138 D91 0.01995 -0.00000 0.00000 -0.00001 -0.00001 0.01994 D92 -3.12132 0.00000 0.00000 -0.00001 -0.00001 -3.12133 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 -0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.554835D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751640 -1.713812 2.562418 2 9 0 -3.569243 -1.143955 1.731355 3 9 0 -7.010181 -1.112378 -1.438979 4 8 0 -0.873669 0.291258 -1.258027 5 7 0 -2.131452 2.040653 0.731685 6 7 0 1.550468 -1.017452 0.229469 7 7 0 -1.824183 2.743498 -0.380974 8 7 0 -3.485712 3.761330 0.752640 9 7 0 8.661926 0.927585 -1.670993 10 6 0 -1.561455 -0.209446 -0.138608 11 6 0 -0.886589 -1.561881 0.255928 12 6 0 -1.438690 0.801545 1.026227 13 6 0 -3.038263 -0.457416 -0.476342 14 6 0 -0.805197 -2.513051 -0.941190 15 6 0 0.478580 -1.382909 0.865900 16 6 0 -3.968997 -0.908057 0.461436 17 6 0 -3.519372 -0.241671 -1.770109 18 6 0 2.652341 -0.968166 1.054876 19 6 0 -5.304114 -1.135598 0.170121 20 6 0 -4.850940 -0.455909 -2.113837 21 6 0 -3.122938 2.659236 1.391452 22 6 0 2.404346 -1.315434 2.360714 23 6 0 -5.722306 -0.899853 -1.131279 24 6 0 3.949161 -0.565487 0.491106 25 6 0 -2.666624 3.762962 -0.324948 26 6 0 5.113448 -0.519674 1.274033 27 6 0 4.034985 -0.215426 -0.865041 28 6 0 6.325582 -0.136959 0.724166 29 6 0 5.242168 0.168906 -1.426828 30 6 0 6.397467 0.210551 -0.633502 31 6 0 7.645510 0.605734 -1.205337 32 1 0 -1.526748 -2.011926 1.020650 33 1 0 -0.380784 1.026743 1.183405 34 1 0 -1.859950 0.400828 1.947999 35 1 0 -0.152251 -2.099670 -1.711254 36 1 0 -1.796763 -2.677397 -1.370581 37 1 0 -0.403626 -3.479065 -0.624248 38 1 0 -1.072803 1.246449 -1.314460 39 1 0 -2.815698 0.097131 -2.521986 40 1 0 -5.988984 -1.484000 0.933938 41 1 0 -5.210764 -0.284929 -3.122146 42 1 0 -3.536264 2.282163 2.316575 43 1 0 3.087454 -1.360547 3.196785 44 1 0 -2.681017 4.529532 -1.087701 45 1 0 5.079860 -0.785920 2.325184 46 1 0 3.137078 -0.249170 -1.471465 47 1 0 7.218657 -0.105712 1.339041 48 1 0 5.296498 0.437584 -2.476492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436828 0.000000 3 F 8.753215 4.678896 0.000000 4 O 4.610611 4.273448 6.297596 0.000000 5 N 5.075412 3.634324 6.201241 2.932807 0.000000 6 N 2.562361 5.336958 8.722239 3.130784 4.812563 7 N 5.930095 4.755992 6.548414 2.772397 1.351449 8 N 7.155950 5.002667 6.401414 4.786121 2.189792 9 N 9.352613 12.863466 15.806019 9.565722 11.113451 10 C 3.861226 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369706 2.392980 3.841130 12 C 3.672118 2.970090 6.386067 2.407791 1.449849 13 C 5.017565 2.372173 4.139056 2.420126 2.919244 14 C 3.916350 4.081284 6.380558 2.822981 5.029282 15 C 1.749924 4.146202 7.840102 3.023653 4.307094 16 C 5.229511 1.352089 3.591953 3.738444 3.484895 17 C 6.259356 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260722 9.980203 4.400957 5.660576 19 C 6.536786 2.333944 2.345295 4.868713 4.524346 20 C 7.405308 4.111162 2.355570 4.136345 4.661055 21 C 5.958780 3.844344 6.111225 4.205505 1.342007 22 C 1.711965 6.009099 10.154419 5.140247 5.872863 23 C 7.497860 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641940 11.141431 5.201266 6.619946 25 C 7.072232 5.396382 6.623933 4.017220 2.090271 26 C 4.702261 8.717109 12.437609 6.550917 7.703115 27 C 4.977247 8.088741 11.096379 4.950359 6.757542 28 C 6.077373 9.996802 13.545229 7.479417 8.732896 29 C 6.294724 9.451915 12.319168 6.119390 7.907774 30 C 6.767010 10.332596 13.496813 7.298353 8.829239 31 C 8.191563 11.724175 14.757906 8.525144 10.069758 32 H 2.767123 2.330293 6.076760 3.305078 4.107623 33 H 3.270275 3.895953 7.443228 2.597011 2.072897 34 H 3.416082 2.314081 6.347149 3.356093 2.059650 35 H 4.385222 4.943762 6.933981 2.538187 5.198794 36 H 4.784489 3.887819 5.443684 3.110898 5.176054 37 H 3.821727 4.585056 7.064812 3.852006 5.940642 38 H 5.207871 4.606868 6.389995 0.977358 2.436844 39 H 6.469666 4.494334 4.497723 2.325242 3.851214 40 H 6.938355 2.570340 2.609920 5.841463 5.229210 41 H 8.360995 5.195092 2.599159 4.755767 5.453669 42 H 5.866377 3.475896 6.139641 4.881690 2.131596 43 H 2.446067 6.819532 11.113691 6.185815 6.699393 44 H 8.005364 6.397224 7.120127 4.610693 3.131567 45 H 4.432917 8.676855 12.666673 7.031659 7.907704 46 H 4.909959 7.485549 10.183961 4.052618 6.152606 47 H 6.775318 10.844845 14.532399 8.508119 9.612508 48 H 7.118627 9.940253 12.447216 6.291028 8.248435 6 7 8 9 10 6 N 0.000000 7 N 5.089761 0.000000 8 N 6.962297 2.254271 0.000000 9 N 7.613656 10.720083 12.707054 0.000000 10 C 3.236113 2.974499 4.501571 10.399932 0.000000 11 C 2.497269 4.452080 5.944639 10.054084 1.562109 12 C 3.588683 2.428991 3.609082 10.455302 1.547260 13 C 4.676352 3.424753 4.416834 11.842290 1.535094 14 C 3.025957 5.383631 7.030084 10.099357 2.553951 15 C 1.299056 4.887192 6.495508 8.873633 2.558866 16 C 5.525421 4.317839 4.703354 12.940520 2.577667 17 C 5.504855 3.703322 4.731745 12.237688 2.548779 18 C 1.377625 5.989773 7.754687 6.865810 4.444788 19 C 6.855857 5.240325 5.256027 14.237159 3.867889 20 C 6.839915 4.732893 5.278792 13.590722 3.844865 21 C 6.058792 2.198944 1.324499 12.298789 3.606750 22 C 2.315191 6.470877 7.940543 7.774517 4.816368 23 C 7.399913 5.388165 5.502556 14.509891 4.332982 24 C 2.454883 6.711289 8.606223 5.395748 5.557895 25 C 6.398720 1.323689 1.353553 11.755308 4.127486 26 C 3.746161 7.843345 9.619999 4.833160 6.829797 27 C 2.830905 6.581748 8.659813 4.833696 5.643393 28 C 4.880748 8.714186 10.557412 3.511202 7.934418 29 C 4.216564 7.593132 9.686665 3.511404 6.934836 30 C 5.074062 8.606690 10.592763 2.591969 7.985346 31 C 6.468612 9.742931 11.734375 1.163411 9.304335 32 H 3.329295 4.966596 6.102447 10.940509 2.143366 33 H 2.969590 2.734581 4.159820 9.483039 2.160987 34 H 4.073797 3.303558 3.919816 11.139320 2.194416 35 H 2.799438 5.293513 7.178722 9.319636 2.834082 36 H 4.064423 5.510552 6.986975 11.066631 2.768377 37 H 3.256817 6.387289 7.988641 10.134026 3.502403 38 H 3.793484 1.917583 4.052118 9.746473 1.934177 39 H 5.279792 3.545461 4.959683 11.539051 2.710647 40 H 7.586652 6.078347 5.814871 15.074832 4.730523 41 H 7.581831 5.306064 5.861909 14.000984 4.714302 42 H 6.412357 3.228129 2.153226 12.904705 4.016952 43 H 3.359316 7.332648 8.684122 7.746325 5.836286 44 H 7.099961 2.103223 2.150471 11.915394 4.961059 45 H 4.111233 8.212546 9.824429 5.633536 7.107016 46 H 2.449646 5.895706 8.055563 5.652301 4.884087 47 H 5.847289 9.635840 11.396552 3.494430 8.904189 48 H 4.844801 7.772551 9.929844 3.495001 7.274330 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070554 0.000000 15 C 1.505916 2.910922 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814839 4.491104 17 C 3.574819 3.638273 1.397084 3.634972 4.922864 18 C 3.676253 4.457492 5.915105 4.280831 2.221027 19 C 4.438875 4.407600 2.451923 4.834526 5.829650 20 C 4.749215 4.804648 2.442783 4.687747 6.175916 21 C 4.910041 2.533988 3.634466 6.129086 5.439308 22 C 3.914220 4.585999 6.197345 4.757943 2.438770 23 C 5.074129 5.089101 2.797995 5.178465 6.532461 24 C 4.942932 5.584269 7.054907 5.333703 3.585189 25 C 5.644457 3.479007 4.239414 6.575181 6.147391 26 C 6.174396 6.688613 8.337750 6.626546 4.732203 27 C 5.224117 5.879817 7.088052 5.358381 4.123977 28 C 7.366482 7.826618 9.445925 7.698521 5.979959 29 C 6.587029 7.145038 8.358303 6.633201 5.509673 30 C 7.549176 8.031770 9.460648 7.706558 6.310352 31 C 8.923596 9.356330 10.761260 9.011717 7.720726 32 H 1.094141 2.814855 2.634799 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150201 2.577933 34 H 2.768170 1.089816 2.828858 4.236816 3.133908 35 H 2.167550 4.191154 3.542749 1.090972 2.748348 36 H 2.172170 4.239805 2.696164 1.092973 3.443070 37 H 2.164153 4.703089 4.011677 1.093112 2.718952 38 H 3.222966 2.410524 2.732880 3.787451 3.751571 39 H 3.767040 3.870680 2.131130 3.654323 4.951823 40 H 5.147834 5.092878 3.427757 5.607735 6.468712 41 H 5.633869 5.711213 3.427796 5.397232 7.034110 42 H 5.103305 2.873507 3.943816 6.408263 5.626383 43 H 4.947948 5.465524 7.199439 5.796881 3.498535 44 H 6.490811 4.462057 5.036967 7.289592 6.982591 45 H 6.362582 6.833655 8.594207 6.948819 4.863917 46 H 4.571323 5.317906 6.258472 4.576886 3.717022 47 H 8.305936 8.710375 10.422270 8.681991 6.876317 48 H 7.049436 7.600281 8.617997 6.949395 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648150 6.826301 0.000000 19 C 1.385343 2.783685 8.007246 0.000000 20 C 2.759401 1.391805 8.161028 2.425656 0.000000 21 C 3.782370 4.309047 6.828263 4.544220 4.997717 22 C 6.662786 7.301172 1.373794 8.015697 8.567355 23 C 2.368734 2.386257 8.655556 1.387120 1.386284 24 C 7.925620 7.810053 1.470282 9.276375 9.178208 25 C 4.912534 4.341976 7.251130 5.585457 5.076439 26 C 9.126990 9.158038 2.511219 10.493978 10.524769 27 C 8.142666 7.608426 2.482822 9.441242 8.976469 28 C 10.326760 10.156549 3.780605 11.685635 11.535625 29 C 9.464193 8.777870 3.762844 10.745978 10.135739 30 C 10.483975 9.992000 4.273870 11.806139 11.364955 31 C 11.830742 11.211229 5.702409 13.138374 12.574328 32 H 2.737851 3.859105 4.307596 3.969867 4.826640 33 H 4.140044 4.492533 3.632633 5.471895 5.749118 34 H 2.893290 4.121992 4.799227 4.169379 5.116496 35 H 4.550612 3.846184 4.098477 5.568725 4.994166 36 H 3.347454 3.009945 5.347789 4.129457 3.849082 37 H 4.527765 4.636981 4.296860 5.489776 5.580049 38 H 4.022890 2.899623 4.939127 5.077610 4.220349 39 H 3.352806 1.084095 6.620291 3.867723 2.148174 40 H 2.152978 3.867071 8.657552 1.083442 3.411898 41 H 3.843479 2.165798 8.929879 3.401673 1.084156 42 H 3.715683 4.803229 7.103193 4.406091 5.371588 43 H 7.581582 8.340988 2.220599 8.923548 9.593705 44 H 5.798801 4.892126 7.953618 6.368395 5.533186 45 H 9.239605 9.540149 2.745860 10.611008 10.882767 46 H 7.393683 6.663151 2.671016 8.644899 8.016472 47 H 11.250669 11.179918 4.655730 12.619304 12.558670 48 H 9.812827 8.870171 4.630147 11.038679 10.193152 21 22 23 24 25 21 C 0.000000 22 C 6.876652 0.000000 23 C 5.078188 8.854897 0.000000 24 C 7.824579 2.538564 9.812298 0.000000 25 C 2.091044 7.662744 5.632868 7.947957 0.000000 26 C 8.829343 3.025449 11.106017 1.403794 9.023704 27 C 8.036871 3.778161 9.784889 1.403226 7.812224 28 C 9.876158 4.409443 12.213774 2.425971 9.857474 29 C 9.171665 4.960038 11.020403 2.426864 8.756733 30 C 10.036663 5.219097 12.180708 2.803780 9.740255 31 C 11.265862 6.624003 13.452538 4.232337 10.820503 32 H 4.950260 4.211220 4.844607 5.688424 6.038153 33 H 3.198082 3.824761 6.131997 4.665071 3.871317 34 H 2.646750 4.615205 5.107985 6.066471 4.137748 35 H 6.410846 4.871564 5.727254 4.901600 6.527969 36 H 6.153634 5.781594 4.315879 6.398569 6.582419 37 H 7.009739 4.634221 5.932771 5.355344 7.593267 38 H 3.677089 5.671042 5.124260 5.635894 3.138828 39 H 4.687620 7.285943 3.372894 7.435126 4.276391 40 H 5.058650 8.515403 2.162745 9.990319 6.336678 41 H 5.779246 9.440000 2.145544 9.850813 5.539168 42 H 1.081145 6.945179 5.176069 8.214196 3.150664 43 H 7.614910 1.080595 9.826304 2.948789 8.471268 44 H 3.136799 8.480338 6.223307 8.509472 1.081494 45 H 8.945773 2.727641 11.342262 2.165853 9.366086 46 H 7.472812 4.044677 8.889758 2.147375 7.148053 47 H 10.704965 5.068020 13.198548 3.408811 10.744966 48 H 9.528045 5.902219 11.180894 3.410001 8.893740 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520930 8.394569 33 H 5.708432 5.023756 6.822056 6.258337 7.064842 34 H 7.066104 6.560734 8.293969 7.866596 8.653628 35 H 6.255870 4.668983 7.193457 5.858933 7.028334 36 H 7.707189 6.350289 8.764376 7.592836 8.719457 37 H 6.542138 5.514580 7.633488 6.769551 7.737456 38 H 6.934637 5.331844 7.797815 6.407229 7.572431 39 H 8.812580 7.055141 9.703365 8.132264 9.405404 40 H 11.149420 10.262824 12.389796 11.595002 12.599703 41 H 11.223673 9.517522 12.161549 10.599238 11.882334 42 H 9.151759 8.583964 10.278323 9.774445 10.567570 43 H 2.916966 4.325222 4.253997 5.325393 5.300531 44 H 9.582586 8.226111 10.304263 9.050245 10.063735 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384792 3.251650 0.000000 34 H 10.016950 2.606220 1.778850 0.000000 35 H 8.269235 3.059450 4.266818 4.749617 0.000000 36 H 9.998139 2.496747 4.716831 4.526857 1.776020 37 H 9.044990 2.473780 4.854939 4.877592 1.774120 38 H 8.742506 4.034330 2.601248 3.460971 3.493047 39 H 10.555999 4.319697 4.530222 4.581098 3.546430 40 H 13.958614 4.494194 6.149632 4.650787 6.437665 41 H 13.028861 5.806656 6.602042 6.115929 5.556298 42 H 11.842565 4.914955 3.580113 2.546624 6.846562 43 H 6.634818 5.143026 4.667068 5.398029 5.927127 44 H 11.047497 6.969086 4.766396 5.189974 7.122486 45 H 4.580812 6.844864 5.865837 7.050646 6.737489 46 H 4.596481 5.573977 4.588207 6.089789 3.781738 47 H 2.676233 8.956401 7.684932 9.113096 8.222558 48 H 2.676185 8.049024 6.780375 8.413812 6.059053 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990468 4.822310 0.000000 39 H 3.172060 4.712608 2.411791 0.000000 40 H 4.930488 6.132246 6.056359 4.951074 0.000000 41 H 4.521867 6.288925 4.768182 2.498500 4.300606 42 H 6.420141 7.187044 4.508410 5.357728 4.702287 43 H 6.815460 5.592500 6.667496 8.347237 9.355076 44 H 7.266482 8.339001 3.662842 4.660633 7.154875 45 H 8.032703 6.783864 7.431878 9.306701 11.177754 46 H 5.499933 4.866887 4.470417 6.054673 9.518181 47 H 9.758761 8.563482 8.810092 10.753463 13.285540 48 H 7.825632 7.159775 6.524767 8.119465 11.945109 41 42 43 44 45 41 H 0.000000 42 H 6.242883 0.000000 43 H 10.485526 7.610371 0.000000 44 H 5.806687 4.167878 9.291131 0.000000 45 H 11.654241 9.146082 2.249348 10.006650 0.000000 46 H 8.509553 8.080247 4.798977 7.538800 4.298494 47 H 13.206998 11.060101 4.700283 11.197237 2.451451 48 H 10.551846 10.217321 6.348167 9.072681 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741425 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2524425945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2228 2080. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2420 661. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000313 -0.000003175 -0.000002069 2 9 0.000000297 -0.000002310 -0.000000764 3 9 -0.000000217 0.000001426 -0.000000252 4 8 -0.000000225 0.000001548 0.000000665 5 7 -0.000000025 -0.000000948 0.000002946 6 7 -0.000000218 -0.000000313 -0.000001146 7 7 -0.000000185 0.000000381 0.000003790 8 7 -0.000000063 -0.000001126 0.000005264 9 7 -0.000000328 0.000002386 0.000000017 10 6 -0.000000055 0.000000048 0.000000078 11 6 0.000000240 -0.000000421 -0.000001577 12 6 0.000000153 -0.000001384 0.000001301 13 6 -0.000000087 0.000000408 0.000000020 14 6 -0.000000027 0.000001132 -0.000002817 15 6 0.000000344 -0.000000966 -0.000001872 16 6 0.000000258 -0.000000718 -0.000000547 17 6 -0.000000221 0.000001998 0.000000412 18 6 0.000000239 -0.000001165 -0.000001750 19 6 0.000000021 -0.000000484 -0.000000502 20 6 -0.000000212 0.000002379 0.000000227 21 6 0.000000099 -0.000001923 0.000003831 22 6 0.000000395 -0.000002804 -0.000001750 23 6 -0.000000134 0.000001088 -0.000000125 24 6 0.000000077 -0.000000427 -0.000001246 25 6 -0.000000177 0.000000250 0.000005055 26 6 0.000000224 -0.000001362 -0.000001249 27 6 -0.000000080 0.000001212 -0.000000704 28 6 0.000000165 -0.000000615 -0.000001074 29 6 -0.000000221 0.000001953 -0.000000371 30 6 -0.000000155 0.000001021 -0.000000545 31 6 -0.000000154 0.000001819 -0.000000271 32 1 0.000000240 -0.000001331 -0.000002159 33 1 0.000000093 -0.000001491 0.000001424 34 1 0.000000267 -0.000002480 0.000000867 35 1 -0.000000174 0.000002050 -0.000002434 36 1 -0.000000083 0.000001568 -0.000002926 37 1 0.000000062 0.000000715 -0.000004119 38 1 -0.000000231 0.000001517 0.000001776 39 1 -0.000000400 0.000002950 0.000000653 40 1 0.000000196 -0.000001445 -0.000000827 41 1 -0.000000449 0.000003576 0.000000527 42 1 0.000000228 -0.000003031 0.000003431 43 1 0.000000581 -0.000003816 -0.000001937 44 1 -0.000000365 0.000001190 0.000006086 45 1 0.000000359 -0.000002676 -0.000001563 46 1 -0.000000197 0.000001915 -0.000000634 47 1 0.000000211 -0.000001355 -0.000001057 48 1 -0.000000375 0.000003241 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006086 RMS 0.000001643 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 0.000000037 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= -1.32D-11 DEPred=-2.55D-12 R= 5.16D+00 Trust test= 5.16D+00 RLast= 4.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.68925902D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621608D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 -0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85445 A18 1.92019 -0.00000 0.00000 -0.00000 -0.00000 1.92019 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 0.00000 0.00000 1.90527 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89932 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 -0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 -0.00000 -0.00000 -3.11946 D13 2.12778 -0.00000 0.00000 -0.00001 -0.00001 2.12778 D14 -2.06822 -0.00000 0.00000 -0.00001 -0.00001 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00001 -0.00001 -0.01047 D16 -0.00372 0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24659 D32 -2.98884 -0.00000 0.00000 -0.00001 -0.00001 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00001 -0.00001 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82351 D35 1.22424 -0.00000 0.00000 -0.00001 -0.00001 1.22423 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00001 1.17166 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89264 -0.00000 0.00000 -0.00001 -0.00001 -0.89265 D39 1.15747 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 -0.00002 -0.00002 1.92717 D64 -1.24574 -0.00000 0.00000 -0.00002 -0.00002 -1.24576 D65 -2.17266 -0.00000 0.00000 -0.00002 -0.00002 -2.17267 D66 0.93760 -0.00000 0.00000 -0.00002 -0.00002 0.93758 D67 -0.11051 -0.00000 0.00000 -0.00001 -0.00001 -0.11053 D68 2.99975 -0.00000 0.00000 -0.00002 -0.00002 2.99973 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12054 0.00000 0.00000 0.00002 0.00002 -3.12052 D90 0.02138 0.00000 0.00000 0.00002 0.00002 0.02139 D91 0.01994 0.00000 0.00000 0.00002 0.00002 0.01996 D92 -3.12133 -0.00000 0.00000 0.00002 0.00002 -3.12132 D93 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 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 0.000027 0.000004 NO Predicted change in Energy=-5.462386D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751644 -1.713764 2.562432 2 9 0 -3.569251 -1.143967 1.731346 3 9 0 -7.010166 -1.112403 -1.439013 4 8 0 -0.873666 0.291281 -1.258009 5 7 0 -2.131479 2.040657 0.731701 6 7 0 1.550474 -1.017441 0.229473 7 7 0 -1.824207 2.743511 -0.380951 8 7 0 -3.485759 3.761318 0.752650 9 7 0 8.661945 0.927520 -1.671021 10 6 0 -1.561457 -0.209432 -0.138597 11 6 0 -0.886583 -1.561865 0.255938 12 6 0 -1.438708 0.801555 1.026243 13 6 0 -3.038260 -0.457413 -0.476343 14 6 0 -0.805187 -2.513034 -0.941180 15 6 0 0.478585 -1.382885 0.865909 16 6 0 -3.968997 -0.908066 0.461425 17 6 0 -3.519361 -0.241664 -1.770113 18 6 0 2.652347 -0.968148 1.054879 19 6 0 -5.304110 -1.135617 0.170099 20 6 0 -4.850925 -0.455912 -2.113852 21 6 0 -3.122979 2.659225 1.391461 22 6 0 2.404351 -1.315395 2.360723 23 6 0 -5.722294 -0.899869 -1.131302 24 6 0 3.949169 -0.565485 0.491102 25 6 0 -2.666660 3.762965 -0.324930 26 6 0 5.113461 -0.519688 1.274024 27 6 0 4.034992 -0.215427 -0.865045 28 6 0 6.325598 -0.136989 0.724150 29 6 0 5.242177 0.168888 -1.426838 30 6 0 6.397480 0.210519 -0.633518 31 6 0 7.645527 0.605684 -1.205360 32 1 0 -1.526740 -2.011913 1.020660 33 1 0 -0.380805 1.026761 1.183429 34 1 0 -1.859971 0.400831 1.948011 35 1 0 -0.152246 -2.099649 -1.711245 36 1 0 -1.796753 -2.677388 -1.370568 37 1 0 -0.403608 -3.479045 -0.624239 38 1 0 -1.072807 1.246471 -1.314440 39 1 0 -2.815685 0.097148 -2.521983 40 1 0 -5.988982 -1.484030 0.933909 41 1 0 -5.210742 -0.284929 -3.122162 42 1 0 -3.536311 2.282142 2.316577 43 1 0 3.087458 -1.360497 3.196794 44 1 0 -2.681054 4.529539 -1.087679 45 1 0 5.079876 -0.785935 2.325175 46 1 0 3.137082 -0.249160 -1.471465 47 1 0 7.218677 -0.105754 1.339021 48 1 0 5.296507 0.437565 -2.476503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753222 4.678896 0.000000 4 O 4.610597 4.273448 6.297597 0.000000 5 N 5.075397 3.634324 6.201240 2.932806 0.000000 6 N 2.562361 5.336967 8.722237 3.130784 4.812585 7 N 5.930077 4.755992 6.548415 2.772398 1.351449 8 N 7.155936 5.002663 6.401405 4.786119 2.189792 9 N 9.352614 12.863488 15.806017 9.565734 11.113512 10 C 3.861218 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392980 3.841130 12 C 3.672104 2.970091 6.386068 2.407791 1.449849 13 C 5.017564 2.372172 4.139056 2.420126 2.919242 14 C 3.916357 4.081273 6.380546 2.822987 5.029283 15 C 1.749924 4.146208 7.840103 3.023647 4.307097 16 C 5.229515 1.352089 3.591953 3.738443 3.484895 17 C 6.259354 3.616193 3.612967 2.746996 3.659819 18 C 2.537978 6.260736 9.980204 4.400952 5.660596 19 C 6.536793 2.333944 2.345295 4.868713 4.524346 20 C 7.405308 4.111162 2.355570 4.136345 4.661053 21 C 5.958768 3.844340 6.111217 4.205503 1.342007 22 C 1.711966 6.009112 10.154424 5.140235 5.872866 23 C 7.497865 3.590255 1.341071 4.994406 5.001143 24 C 3.979086 7.641956 11.141431 5.201267 6.619981 25 C 7.072215 5.396380 6.623929 4.017220 2.090271 26 C 4.702262 8.717131 12.437613 6.550920 7.703158 27 C 4.977247 8.088755 11.096374 4.950364 6.757579 28 C 6.077374 9.996824 13.545232 7.479423 8.732946 29 C 6.294724 9.451931 12.319163 6.119397 7.907820 30 C 6.767011 10.332616 13.496812 7.298362 8.829291 31 C 8.191564 11.724196 14.757904 8.525155 10.069816 32 H 2.767125 2.330291 6.076765 3.305078 4.107619 33 H 3.270255 3.895955 7.443229 2.597010 2.072897 34 H 3.416073 2.314084 6.347150 3.356093 2.059650 35 H 4.385230 4.943752 6.933962 2.538192 5.198796 36 H 4.784494 3.887801 5.443669 3.110910 5.176053 37 H 3.821740 4.585048 7.064804 3.852010 5.940642 38 H 5.207854 4.606869 6.389995 0.977358 2.436844 39 H 6.469661 4.494334 4.497723 2.325243 3.851211 40 H 6.938364 2.570340 2.609920 5.841463 5.229210 41 H 8.360995 5.195092 2.599159 4.755767 5.453666 42 H 5.866368 3.475889 6.139631 4.881687 2.131596 43 H 2.446067 6.819546 11.113698 6.185802 6.699391 44 H 8.005346 6.397223 7.120123 4.610693 3.131567 45 H 4.432917 8.676878 12.666681 7.031661 7.907744 46 H 4.909960 7.485559 10.183953 4.052622 6.152637 47 H 6.775319 10.844869 14.532404 8.508126 9.612561 48 H 7.118628 9.940266 12.447207 6.291038 8.248482 6 7 8 9 10 6 N 0.000000 7 N 5.089779 0.000000 8 N 6.962320 2.254271 0.000000 9 N 7.613657 10.720144 12.707136 0.000000 10 C 3.236119 2.974500 4.501568 10.399949 0.000000 11 C 2.497268 4.452081 5.944637 10.054084 1.562109 12 C 3.588704 2.428991 3.609081 10.455348 1.547260 13 C 4.676354 3.424753 4.416828 11.842301 1.535094 14 C 3.025949 5.383635 7.030080 10.099340 2.553951 15 C 1.299056 4.887193 6.495512 8.873633 2.558866 16 C 5.525425 4.317839 4.703348 12.940533 2.577666 17 C 5.504853 3.703321 4.731736 12.237689 2.548779 18 C 1.377625 5.989788 7.754711 6.865811 4.444793 19 C 6.855860 5.240326 5.256019 14.237168 3.867889 20 C 6.839912 4.732893 5.278782 13.590719 3.844864 21 C 6.058816 2.198945 1.324499 12.298863 3.606747 22 C 2.315191 6.470873 7.940548 7.774517 4.816366 23 C 7.399912 5.388165 5.502547 14.509893 4.332982 24 C 2.454883 6.711319 8.606265 5.395748 5.557904 25 C 6.398739 1.323689 1.353553 11.755382 4.127485 26 C 3.746161 7.843382 9.620054 4.833160 6.829809 27 C 2.830906 6.581784 8.659858 4.833696 5.643404 28 C 4.880749 8.714233 10.557478 3.511202 7.934433 29 C 4.216565 7.593178 9.686723 3.511404 6.934849 30 C 5.074062 8.606741 10.592831 2.591969 7.985361 31 C 6.468612 9.742988 11.734452 1.163411 9.304351 32 H 3.329294 4.966594 6.102440 10.940508 2.143366 33 H 2.969618 2.734579 4.159821 9.483094 2.160987 34 H 4.073819 3.303558 3.919815 11.139368 2.194416 35 H 2.799432 5.293518 7.178720 9.319621 2.834081 36 H 4.064417 5.510558 6.986969 11.066617 2.768379 37 H 3.256802 6.387292 7.988638 10.133994 3.502404 38 H 3.793490 1.917585 4.052117 9.746501 1.934177 39 H 5.279788 3.545460 4.959674 11.539048 2.710647 40 H 7.586655 6.078348 5.814865 15.074844 4.730523 41 H 7.581826 5.306063 5.861898 14.000975 4.714302 42 H 6.412382 3.228129 2.153226 12.904782 4.016948 43 H 3.359316 7.332639 8.684124 7.746325 5.836283 44 H 7.099979 2.103223 2.150471 11.915472 4.961059 45 H 4.111233 8.212579 9.824482 5.633536 7.107027 46 H 2.449647 5.895735 8.055598 5.652301 4.884096 47 H 5.847289 9.635889 11.396623 3.494429 8.904204 48 H 4.844802 7.772599 9.929902 3.495001 7.274344 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531156 3.906226 3.070548 0.000000 15 C 1.505915 2.910927 3.876382 2.488147 0.000000 16 C 3.157681 3.105508 1.395984 3.814828 4.491107 17 C 3.574819 3.638272 1.397084 3.634969 4.922862 18 C 3.676253 4.457511 5.915108 4.280826 2.221027 19 C 4.438873 4.407601 2.451923 4.834514 5.829653 20 C 4.749214 4.804647 2.442783 4.687740 6.175915 21 C 4.910038 2.533987 3.634460 6.129081 5.439313 22 C 3.914219 4.586002 6.197345 4.757944 2.438770 23 C 5.074128 5.089101 2.797996 5.178455 6.532462 24 C 4.942932 5.584299 7.054913 5.333693 3.585189 25 C 5.644457 3.479006 4.239410 6.575182 6.147393 26 C 6.174396 6.688647 8.337759 6.626534 4.732203 27 C 5.224117 5.879848 7.088056 5.358370 4.123978 28 C 7.366482 7.826658 9.445935 7.698507 5.979960 29 C 6.587029 7.145076 8.358309 6.633188 5.509674 30 C 7.549176 8.031811 9.460657 7.706544 6.310352 31 C 8.923596 9.356374 10.761270 9.011701 7.720726 32 H 1.094141 2.814850 2.634803 2.149553 2.107356 33 H 2.795896 1.092971 3.466941 4.150206 2.577938 34 H 2.768170 1.089816 2.828859 4.236815 3.133916 35 H 2.167550 4.191158 3.542738 1.090972 2.748349 36 H 2.172171 4.239804 2.696158 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718950 38 H 3.222967 2.410524 2.732880 3.787456 3.751566 39 H 3.767041 3.870679 2.131130 3.654325 4.951820 40 H 5.147832 5.092879 3.427757 5.607722 6.468715 41 H 5.633869 5.711213 3.427796 5.397227 7.034107 42 H 5.103301 2.873507 3.943808 6.408255 5.626389 43 H 4.947948 5.465523 7.199439 5.796883 3.498535 44 H 6.490811 4.462057 5.036965 7.289594 6.982591 45 H 6.362581 6.833687 8.594216 6.948806 4.863917 46 H 4.571324 5.317932 6.258473 4.576878 3.717023 47 H 8.305935 8.710416 10.422282 8.681976 6.876317 48 H 7.049436 7.600318 8.618002 6.949382 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648157 6.826298 0.000000 19 C 1.385344 2.783685 8.007253 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782364 4.309039 6.828288 4.544214 4.997708 22 C 6.662793 7.301169 1.373794 8.015705 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925629 7.810051 1.470282 9.276382 9.178205 25 C 4.912532 4.341970 7.251148 5.585455 5.076433 26 C 9.127004 9.158040 2.511219 10.493989 10.524769 27 C 8.142672 7.608423 2.482822 9.441245 8.976462 28 C 10.326775 10.156551 3.780606 11.685647 11.535624 29 C 9.464201 8.777867 3.762844 10.745982 10.135733 30 C 10.483987 9.992000 4.273870 11.806147 11.364952 31 C 11.830755 11.211230 5.702409 13.138383 12.574325 32 H 2.737854 3.859111 4.307596 3.969871 4.826646 33 H 4.140044 4.492532 3.632657 5.471896 5.749117 34 H 2.893292 4.121992 4.799250 4.169381 5.116497 35 H 4.550599 3.846172 4.098474 5.568708 4.994151 36 H 3.347438 3.009945 5.347784 4.129439 3.849077 37 H 4.527758 4.636980 4.296849 5.489767 5.580045 38 H 4.022890 2.899623 4.939128 5.077611 4.220349 39 H 3.352806 1.084095 6.620285 3.867722 2.148173 40 H 2.152978 3.867071 8.657560 1.083442 3.411898 41 H 3.843479 2.165798 8.929874 3.401672 1.084156 42 H 3.715674 4.803219 7.103222 4.406082 5.371578 43 H 7.581589 8.340984 2.220599 8.923557 9.593704 44 H 5.798799 4.892121 7.953634 6.368392 5.533181 45 H 9.239620 9.540151 2.745860 10.611022 10.882769 46 H 7.393685 6.663144 2.671016 8.644898 8.016462 47 H 11.250685 11.179922 4.655730 12.619318 12.558671 48 H 9.812833 8.870167 4.630147 11.038681 10.193144 21 22 23 24 25 21 C 0.000000 22 C 6.876660 0.000000 23 C 5.078180 8.854900 0.000000 24 C 7.824620 2.538564 9.812299 0.000000 25 C 2.091044 7.662743 5.632864 7.947993 0.000000 26 C 8.829396 3.025449 11.106022 1.403795 9.023750 27 C 8.036915 3.778161 9.784886 1.403225 7.812264 28 C 9.876220 4.409444 12.213779 2.425971 9.857531 29 C 9.171719 4.960038 11.020400 2.426864 8.756786 30 C 10.036725 5.219097 12.180710 2.803780 9.740316 31 C 11.265932 6.624003 13.452539 4.232337 10.820572 32 H 4.950253 4.211220 4.844612 5.688424 6.038149 33 H 3.198083 3.824762 6.131997 4.665109 3.871317 34 H 2.646750 4.615214 5.107987 6.066503 4.137748 35 H 6.410844 4.871567 5.727237 4.901592 6.527970 36 H 6.153626 5.781594 4.315866 6.398561 6.582420 37 H 7.009735 4.634222 5.932764 5.355324 7.593267 38 H 3.677088 5.671032 5.124261 5.635904 3.138828 39 H 4.687612 7.285936 3.372894 7.435120 4.276385 40 H 5.058645 8.515414 2.162745 9.990328 6.336675 41 H 5.779237 9.439996 2.145544 9.850806 5.539161 42 H 1.081145 6.945192 5.176059 8.214241 3.150664 43 H 7.614915 1.080595 9.826309 2.948789 8.471262 44 H 3.136799 8.480335 6.223304 8.509506 1.081494 45 H 8.945825 2.727641 11.342270 2.165852 9.366128 46 H 7.472846 4.044677 8.889752 2.147374 7.148085 47 H 10.705032 5.068021 13.198555 3.408812 10.745027 48 H 9.528099 5.902218 11.180888 3.410001 8.893795 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403278 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141344 8.078519 7.520929 8.394568 33 H 5.708474 5.023797 6.822103 6.258384 7.064892 34 H 7.066142 6.560766 8.294011 7.866633 8.653670 35 H 6.255860 4.668974 7.193445 5.858921 7.028321 36 H 7.707179 6.350281 8.764363 7.592826 8.719445 37 H 6.542114 5.514560 7.633460 6.769526 7.737427 38 H 6.934650 5.331858 7.797833 6.407249 7.572453 39 H 8.812577 7.055134 9.703363 8.132259 9.405401 40 H 11.149434 10.262829 12.389811 11.595008 12.599714 41 H 11.223669 9.517511 12.161544 10.599227 11.882325 42 H 9.151816 8.584009 10.278389 9.774500 10.567635 43 H 2.916966 4.325221 4.253997 5.325393 5.300531 44 H 9.582630 8.226150 10.304319 9.050299 10.063796 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875085 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794766 0.000000 33 H 8.384844 3.251645 0.000000 34 H 10.016995 2.606214 1.778850 0.000000 35 H 8.269221 3.059450 4.266827 4.749618 0.000000 36 H 9.998125 2.496746 4.716835 4.526853 1.776020 37 H 9.044959 2.473781 4.854943 4.877591 1.774119 38 H 8.742531 4.034329 2.601247 3.460971 3.493051 39 H 10.555996 4.319703 4.530220 4.581098 3.546423 40 H 13.958625 4.494196 6.149633 4.650789 6.437648 41 H 13.028852 5.806663 6.602040 6.115929 5.556283 42 H 11.842637 4.914945 3.580115 2.546624 6.846557 43 H 6.634818 5.143027 4.667064 5.398036 5.927131 44 H 11.047568 6.969084 4.766396 5.189973 7.122488 45 H 4.580813 6.844863 5.865874 7.050683 6.737480 46 H 4.596481 5.573977 4.588242 6.089815 3.781731 47 H 2.676233 8.956400 7.684980 9.113141 8.222545 48 H 2.676185 8.049023 6.780422 8.413848 6.059041 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990479 4.822314 0.000000 39 H 3.172070 4.712611 2.411789 0.000000 40 H 4.930467 6.132236 6.056360 4.951074 0.000000 41 H 4.521865 6.288922 4.768182 2.498499 4.300607 42 H 6.420128 7.187037 4.508409 5.357720 4.702278 43 H 6.815462 5.592502 6.667482 8.347229 9.355089 44 H 7.266486 8.339002 3.662843 4.660627 7.154873 45 H 8.032692 6.783840 7.431888 9.306699 11.177771 46 H 5.499928 4.866872 4.470429 6.054664 9.518182 47 H 9.758747 8.563452 8.810112 10.753461 13.285557 48 H 7.825622 7.159750 6.524789 8.119458 11.945112 41 42 43 44 45 41 H 0.000000 42 H 6.242872 0.000000 43 H 10.485523 7.610383 0.000000 44 H 5.806681 4.167879 9.291123 0.000000 45 H 11.654240 9.146138 2.249348 10.006691 0.000000 46 H 8.509539 8.080281 4.798976 7.538831 4.298493 47 H 13.206995 11.060173 4.700283 11.197299 2.451451 48 H 10.551832 10.217375 6.348166 9.072738 4.959837 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741429 0.0622862 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2517792078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000000 -0.000000 -0.000002 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3528 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 3208 2889. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000480 -0.000003123 -0.000002177 2 9 0.000000295 -0.000002307 -0.000000812 3 9 -0.000000151 0.000001427 -0.000000217 4 8 -0.000000167 0.000001405 0.000000529 5 7 0.000000053 -0.000001114 0.000002928 6 7 0.000000201 -0.000000266 -0.000001427 7 7 -0.000000212 0.000000343 0.000003735 8 7 -0.000000103 -0.000001016 0.000005207 9 7 -0.000000301 0.000002425 -0.000000001 10 6 0.000000014 0.000000076 0.000000125 11 6 0.000000007 -0.000000311 -0.000001651 12 6 0.000000085 -0.000001320 0.000001324 13 6 -0.000000066 0.000000456 -0.000000089 14 6 -0.000000020 0.000001069 -0.000002895 15 6 0.000000192 -0.000001114 -0.000001577 16 6 0.000000014 -0.000000798 -0.000000282 17 6 -0.000000246 0.000001972 0.000000311 18 6 0.000000102 -0.000001167 -0.000001386 19 6 0.000000152 -0.000000467 -0.000000449 20 6 -0.000000349 0.000002346 0.000000278 21 6 0.000000133 -0.000001871 0.000003849 22 6 0.000000488 -0.000002856 -0.000001893 23 6 -0.000000103 0.000001161 -0.000000241 24 6 0.000000132 -0.000000483 -0.000001042 25 6 -0.000000217 0.000000257 0.000005189 26 6 0.000000113 -0.000001385 -0.000001268 27 6 -0.000000175 0.000001218 -0.000000752 28 6 0.000000039 -0.000000686 -0.000000701 29 6 -0.000000339 0.000001947 -0.000000568 30 6 -0.000000161 0.000001034 -0.000000591 31 6 0.000000018 0.000001850 -0.000000349 32 1 0.000000245 -0.000001359 -0.000002145 33 1 0.000000126 -0.000001493 0.000001446 34 1 0.000000272 -0.000002504 0.000000871 35 1 -0.000000147 0.000002080 -0.000002450 36 1 -0.000000072 0.000001588 -0.000002900 37 1 0.000000055 0.000000743 -0.000004090 38 1 -0.000000258 0.000001562 0.000001827 39 1 -0.000000352 0.000002939 0.000000639 40 1 0.000000189 -0.000001433 -0.000000839 41 1 -0.000000445 0.000003584 0.000000514 42 1 0.000000241 -0.000003017 0.000003439 43 1 0.000000534 -0.000003824 -0.000001989 44 1 -0.000000359 0.000001193 0.000006058 45 1 0.000000398 -0.000002627 -0.000001610 46 1 -0.000000186 0.000001929 -0.000000647 47 1 0.000000219 -0.000001337 -0.000001056 48 1 -0.000000371 0.000003270 -0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006058 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000043 Search for a local minimum. Step number 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= 3.14D-11 DEPred=-5.46D-12 R=-5.74D+00 Trust test=-5.74D+00 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-3.31448911D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621608D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 -0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85445 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92019 0.00000 0.00000 0.00000 0.00000 1.92019 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 -0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00001 0.00001 3.12094 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00001 0.00001 3.14048 D5 -2.80481 0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11397 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11946 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00001 0.00001 2.12779 D14 -2.06823 0.00000 0.00000 0.00001 0.00001 -2.06822 D15 -0.01047 0.00000 0.00000 0.00001 0.00001 -0.01046 D16 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 -0.00001 -0.00001 0.03299 D20 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 -0.00001 -0.00001 -3.12058 D22 0.00547 0.00000 0.00000 0.00001 0.00001 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00001 0.00001 -0.92453 D31 1.24659 0.00000 0.00000 0.00001 0.00001 1.24660 D32 -2.98885 0.00000 0.00000 0.00001 0.00001 -2.98884 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82351 0.00000 0.00000 0.00001 0.00001 -0.82350 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22424 D36 1.17166 0.00000 0.00000 0.00001 0.00001 1.17168 D37 -2.94039 0.00000 0.00000 0.00001 0.00001 -2.94038 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89264 D39 1.15748 0.00000 0.00000 -0.00000 -0.00000 1.15747 D40 -0.92715 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10740 D59 1.01956 0.00000 0.00000 0.00001 0.00001 1.01956 D60 -3.11782 0.00000 0.00000 0.00001 0.00001 -3.11782 D61 1.06210 0.00000 0.00000 0.00001 0.00001 1.06210 D62 -1.02574 0.00000 0.00000 0.00001 0.00001 -1.02573 D63 1.92717 0.00000 0.00000 0.00002 0.00002 1.92719 D64 -1.24576 0.00000 0.00000 0.00002 0.00002 -1.24574 D65 -2.17267 -0.00000 0.00000 0.00001 0.00001 -2.17266 D66 0.93758 0.00000 0.00000 0.00002 0.00002 0.93760 D67 -0.11053 0.00000 0.00000 0.00001 0.00001 -0.11051 D68 2.99973 0.00000 0.00000 0.00002 0.00002 2.99975 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 -0.00001 -0.00001 3.13866 D87 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 0.00000 -0.00001 -0.00001 -0.00186 D89 -3.12052 -0.00000 0.00000 -0.00006 -0.00006 -3.12058 D90 0.02139 -0.00000 0.00000 -0.00006 -0.00006 0.02133 D91 0.01996 -0.00000 0.00000 -0.00006 -0.00006 0.01989 D92 -3.12132 -0.00000 0.00000 -0.00006 -0.00006 -3.12138 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00215 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 0.00000 0.00000 -0.00001 -0.00001 0.00198 D103 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 -0.00001 -0.00001 -3.13993 D105 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14064 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00001 0.00001 3.13989 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 -0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.376213D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751639 -1.713828 2.562408 2 9 0 -3.569242 -1.143960 1.731353 3 9 0 -7.010186 -1.112363 -1.438973 4 8 0 -0.873670 0.291257 -1.258029 5 7 0 -2.131446 2.040648 0.731691 6 7 0 1.550467 -1.017457 0.229462 7 7 0 -1.824179 2.743496 -0.380967 8 7 0 -3.485700 3.761330 0.752657 9 7 0 8.661927 0.927592 -1.670986 10 6 0 -1.561456 -0.209449 -0.138610 11 6 0 -0.886590 -1.561887 0.255920 12 6 0 -1.438686 0.801538 1.026227 13 6 0 -3.038264 -0.457415 -0.476343 14 6 0 -0.805199 -2.513051 -0.941203 15 6 0 0.478579 -1.382918 0.865891 16 6 0 -3.968997 -0.908057 0.461436 17 6 0 -3.519375 -0.241664 -1.770108 18 6 0 2.652339 -0.968171 1.054871 19 6 0 -5.304115 -1.135593 0.170123 20 6 0 -4.850944 -0.455898 -2.113834 21 6 0 -3.122927 2.659233 1.391464 22 6 0 2.404345 -1.315447 2.360707 23 6 0 -5.722309 -0.899842 -1.131275 24 6 0 3.949158 -0.565487 0.491103 25 6 0 -2.666617 3.762963 -0.324935 26 6 0 5.113434 -0.519624 1.274045 27 6 0 4.034995 -0.215472 -0.865054 28 6 0 6.325569 -0.136907 0.724180 29 6 0 5.242178 0.168861 -1.426839 30 6 0 6.397466 0.210554 -0.633499 31 6 0 7.645510 0.605740 -1.205332 32 1 0 -1.526749 -2.011935 1.020640 33 1 0 -0.380779 1.026733 1.183405 34 1 0 -1.859945 0.400819 1.947999 35 1 0 -0.152253 -2.099668 -1.711264 36 1 0 -1.796766 -2.677393 -1.370594 37 1 0 -0.403631 -3.479068 -0.624265 38 1 0 -1.072803 1.246449 -1.314459 39 1 0 -2.815701 0.097138 -2.521985 40 1 0 -5.988985 -1.483997 0.933940 41 1 0 -5.210770 -0.284913 -3.122142 42 1 0 -3.536251 2.282159 2.316587 43 1 0 3.087453 -1.360566 3.196777 44 1 0 -2.681010 4.529535 -1.087686 45 1 0 5.079836 -0.785829 2.325207 46 1 0 3.137097 -0.249253 -1.471489 47 1 0 7.218634 -0.105621 1.339068 48 1 0 5.296518 0.437502 -2.476512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436825 0.000000 3 F 8.753214 4.678896 0.000000 4 O 4.610612 4.273448 6.297596 0.000000 5 N 5.075411 3.634324 6.201239 2.932807 0.000000 6 N 2.562361 5.336956 8.722240 3.130784 4.812559 7 N 5.930095 4.755991 6.548411 2.772397 1.351449 8 N 7.155948 5.002669 6.401417 4.786122 2.189792 9 N 9.352613 12.863464 15.806023 9.565723 11.113444 10 C 3.861226 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369707 2.392979 3.841130 12 C 3.672117 2.970090 6.386067 2.407791 1.449849 13 C 5.017564 2.372173 4.139056 2.420126 2.919244 14 C 3.916349 4.081286 6.380561 2.822979 5.029282 15 C 1.749923 4.146201 7.840103 3.023653 4.307092 16 C 5.229509 1.352089 3.591953 3.738444 3.484895 17 C 6.259355 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260718 9.980202 4.400955 5.660568 19 C 6.536784 2.333944 2.345295 4.868713 4.524345 20 C 7.405307 4.111162 2.355570 4.136345 4.661054 21 C 5.958778 3.844346 6.111227 4.205506 1.342007 22 C 1.711966 6.009096 10.154418 5.140247 5.872858 23 C 7.497858 3.590255 1.341071 4.994405 5.001142 24 C 3.979085 7.641936 11.141432 5.201264 6.619937 25 C 7.072231 5.396383 6.623933 4.017221 2.090271 26 C 4.702260 8.717097 12.437603 6.550904 7.703079 27 C 4.977247 8.088747 11.096388 4.950373 6.757564 28 C 6.077372 9.996791 13.545225 7.479407 8.732863 29 C 6.294724 9.451920 12.319177 6.119402 7.907792 30 C 6.767010 10.332594 13.496816 7.298354 8.829231 31 C 8.191563 11.724173 14.757910 8.525146 10.069751 32 H 2.767123 2.330294 6.076760 3.305077 4.107624 33 H 3.270275 3.895953 7.443228 2.597011 2.072897 34 H 3.416080 2.314082 6.347148 3.356093 2.059650 35 H 4.385222 4.943764 6.933986 2.538186 5.198794 36 H 4.784489 3.887823 5.443689 3.110894 5.176053 37 H 3.821728 4.585057 7.064815 3.852005 5.940642 38 H 5.207871 4.606868 6.389994 0.977358 2.436844 39 H 6.469665 4.494333 4.497723 2.325242 3.851214 40 H 6.938353 2.570340 2.609920 5.841463 5.229209 41 H 8.360994 5.195092 2.599159 4.755766 5.453668 42 H 5.866374 3.475900 6.139645 4.881691 2.131596 43 H 2.446067 6.819529 11.113690 6.185816 6.699389 44 H 8.005364 6.397225 7.120126 4.610694 3.131567 45 H 4.432915 8.676835 12.666662 7.031638 7.907645 46 H 4.909961 7.485565 10.183976 4.052650 6.152657 47 H 6.775317 10.844829 14.532391 8.508103 9.612460 48 H 7.118628 9.940264 12.447230 6.291050 8.248472 6 7 8 9 10 6 N 0.000000 7 N 5.089757 0.000000 8 N 6.962292 2.254271 0.000000 9 N 7.613657 10.720078 12.707043 0.000000 10 C 3.236111 2.974499 4.501573 10.399932 0.000000 11 C 2.497269 4.452080 5.944641 10.054086 1.562109 12 C 3.588679 2.428991 3.609082 10.455297 1.547260 13 C 4.676351 3.424752 4.416837 11.842292 1.535094 14 C 3.025958 5.383630 7.030085 10.099361 2.553950 15 C 1.299056 4.887192 6.495507 8.873634 2.558866 16 C 5.525420 4.317837 4.703356 12.940520 2.577667 17 C 5.504856 3.703320 4.731748 12.237692 2.548779 18 C 1.377625 5.989767 7.754678 6.865811 4.444786 19 C 6.855857 5.240323 5.256029 14.237161 3.867889 20 C 6.839916 4.732891 5.278795 13.590726 3.844865 21 C 6.058788 2.198944 1.324499 12.298778 3.606751 22 C 2.315191 6.470874 7.940536 7.774516 4.816367 23 C 7.399913 5.388162 5.502558 14.509895 4.332982 24 C 2.454883 6.711282 8.606211 5.395748 5.557892 25 C 6.398716 1.323689 1.353553 11.755300 4.127487 26 C 3.746161 7.843309 9.619954 4.833161 6.829784 27 C 2.830905 6.581774 8.659838 4.833696 5.643404 28 C 4.880749 8.714153 10.557369 3.511203 7.934407 29 C 4.216565 7.593155 9.686686 3.511404 6.934846 30 C 5.074063 8.606684 10.592752 2.591969 7.985346 31 C 6.468613 9.742925 11.734364 1.163411 9.304335 32 H 3.329295 4.966597 6.102449 10.940511 2.143367 33 H 2.969585 2.734581 4.159819 9.483032 2.160987 34 H 4.073793 3.303558 3.919816 11.139314 2.194416 35 H 2.799438 5.293512 7.178724 9.319640 2.834083 36 H 4.064423 5.510549 6.986977 11.066635 2.768376 37 H 3.256820 6.387288 7.988643 10.134033 3.502403 38 H 3.793482 1.917583 4.052119 9.746473 1.934177 39 H 5.279793 3.545460 4.959686 11.539055 2.710647 40 H 7.586651 6.078345 5.814873 15.074833 4.730523 41 H 7.581833 5.306062 5.861912 14.000990 4.714303 42 H 6.412352 3.228129 2.153226 12.904694 4.016954 43 H 3.359317 7.332646 8.684116 7.746324 5.836286 44 H 7.099958 2.103223 2.150471 11.915387 4.961060 45 H 4.111234 8.212487 9.824356 5.633537 7.106994 46 H 2.449647 5.895765 8.055621 5.652301 4.884112 47 H 5.847289 9.635791 11.396489 3.494430 8.904173 48 H 4.844802 7.772596 9.929890 3.495002 7.274348 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906224 3.070556 0.000000 15 C 1.505916 2.910921 3.876382 2.488147 0.000000 16 C 3.157683 3.105508 1.395984 3.814842 4.491104 17 C 3.574819 3.638273 1.397084 3.634973 4.922864 18 C 3.676253 4.457485 5.915103 4.280833 2.221027 19 C 4.438876 4.407600 2.451923 4.834530 5.829650 20 C 4.749216 4.804647 2.442783 4.687749 6.175917 21 C 4.910042 2.533988 3.634469 6.129088 5.439306 22 C 3.914220 4.585995 6.197343 4.757945 2.438770 23 C 5.074130 5.089100 2.797995 5.178469 6.532462 24 C 4.942933 5.584262 7.054906 5.333706 3.585189 25 C 5.644458 3.479007 4.239415 6.575181 6.147391 26 C 6.174397 6.688584 8.337740 6.626560 4.732203 27 C 5.224118 5.879833 7.088062 5.358372 4.123978 28 C 7.366483 7.826593 9.445917 7.698533 5.979959 29 C 6.587030 7.145052 8.358313 6.633195 5.509674 30 C 7.549178 8.031764 9.460649 7.706562 6.310352 31 C 8.923597 9.356325 10.761262 9.011721 7.720727 32 H 1.094140 2.814856 2.634799 2.149553 2.107356 33 H 2.795894 1.092971 3.466942 4.150200 2.577931 34 H 2.768170 1.089816 2.828858 4.236817 3.133907 35 H 2.167550 4.191154 3.542751 1.090972 2.748347 36 H 2.172170 4.239804 2.696165 1.092973 3.443070 37 H 2.164153 4.703089 4.011677 1.093112 2.718953 38 H 3.222966 2.410525 2.732879 3.787449 3.751571 39 H 3.767040 3.870680 2.131130 3.654323 4.951824 40 H 5.147835 5.092878 3.427757 5.607739 6.468712 41 H 5.633870 5.711213 3.427796 5.397235 7.034111 42 H 5.103306 2.873507 3.943820 6.408266 5.626381 43 H 4.947948 5.465521 7.199438 5.796882 3.498536 44 H 6.490812 4.462057 5.036968 7.289592 6.982590 45 H 6.362583 6.833609 8.594189 6.948840 4.863916 46 H 4.571324 5.317945 6.258493 4.576864 3.717023 47 H 8.305937 8.710339 10.422257 8.682008 6.876317 48 H 7.049437 7.600308 8.618013 6.949381 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648148 6.826300 0.000000 19 C 1.385343 2.783685 8.007245 0.000000 20 C 2.759401 1.391805 8.161028 2.425657 0.000000 21 C 3.782372 4.309050 6.828254 4.544223 4.997719 22 C 6.662784 7.301171 1.373794 8.015695 8.567355 23 C 2.368734 2.386257 8.655555 1.387120 1.386284 24 C 7.925618 7.810053 1.470282 9.276374 9.178209 25 C 4.912535 4.341977 7.251122 5.585457 5.076439 26 C 9.126980 9.158030 2.511219 10.493969 10.524762 27 C 8.142674 7.608437 2.482822 9.441250 8.976479 28 C 10.326751 10.156543 3.780605 11.685628 11.535620 29 C 9.464200 8.777880 3.762844 10.745985 10.135749 30 C 10.483975 9.992002 4.273870 11.806139 11.364958 31 C 11.830743 11.211232 5.702409 13.138376 12.574332 32 H 2.737852 3.859105 4.307596 3.969868 4.826640 33 H 4.140043 4.492533 3.632626 5.471895 5.749118 34 H 2.893290 4.121992 4.799221 4.169378 5.116496 35 H 4.550616 3.846187 4.098478 5.568729 4.994171 36 H 3.347458 3.009945 5.347790 4.129462 3.849084 37 H 4.527767 4.636981 4.296865 5.489778 5.580051 38 H 4.022889 2.899623 4.939124 5.077609 4.220348 39 H 3.352806 1.084095 6.620290 3.867723 2.148174 40 H 2.152978 3.867071 8.657550 1.083442 3.411898 41 H 3.843480 2.165798 8.929880 3.401673 1.084156 42 H 3.715687 4.803233 7.103183 4.406096 5.371592 43 H 7.581579 8.340987 2.220599 8.923546 9.593705 44 H 5.798801 4.892126 7.953611 6.368394 5.533185 45 H 9.239587 9.540134 2.745860 10.610993 10.882754 46 H 7.393700 6.663171 2.671016 8.644915 8.016490 47 H 11.250655 11.179907 4.655729 12.619292 12.558661 48 H 9.812841 8.870189 4.630148 11.038693 10.193169 21 22 23 24 25 21 C 0.000000 22 C 6.876645 0.000000 23 C 5.078190 8.854896 0.000000 24 C 7.824567 2.538564 9.812298 0.000000 25 C 2.091044 7.662739 5.632867 7.947948 0.000000 26 C 8.829301 3.025447 11.106010 1.403794 9.023662 27 C 8.036893 3.778161 9.784897 1.403226 7.812251 28 C 9.876119 4.409441 12.213769 2.425971 9.857435 29 C 9.171683 4.960038 11.020412 2.426865 8.756757 30 C 10.036652 5.219096 12.180710 2.803780 9.740246 31 C 11.265852 6.624002 13.452541 4.232338 10.820495 32 H 4.950263 4.211220 4.844607 5.688425 6.038155 33 H 3.198080 3.824757 6.131996 4.665062 3.871317 34 H 2.646750 4.615199 5.107985 6.066463 4.137748 35 H 6.410848 4.871565 5.727259 4.901602 6.527969 36 H 6.153637 5.781595 4.315884 6.398571 6.582418 37 H 7.009741 4.634225 5.932773 5.355350 7.593267 38 H 3.677090 5.671041 5.124259 5.635890 3.138829 39 H 4.687622 7.285943 3.372894 7.435126 4.276392 40 H 5.058652 8.515401 2.162745 9.990318 6.336677 41 H 5.779249 9.440000 2.145544 9.850814 5.539168 42 H 1.081145 6.945170 5.176073 8.214184 3.150664 43 H 7.614903 1.080595 9.826302 2.948789 8.471264 44 H 3.136799 8.480334 6.223306 8.509463 1.081494 45 H 8.945706 2.727638 11.342249 2.165853 9.366018 46 H 7.472863 4.044678 8.889774 2.147375 7.148115 47 H 10.704908 5.068018 13.198538 3.408811 10.744907 48 H 9.528084 5.902219 11.180908 3.410001 8.893789 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718221 3.718333 2.452914 2.452740 1.428558 32 H 6.810523 6.141344 8.078521 7.520931 8.394570 33 H 5.708398 5.023775 6.822027 6.258352 7.064835 34 H 7.066077 6.560747 8.293945 7.866606 8.653622 35 H 6.255882 4.668973 7.193469 5.858926 7.028337 36 H 7.707201 6.350281 8.764387 7.592830 8.719460 37 H 6.542163 5.514566 7.633510 6.769540 7.737462 38 H 6.934615 5.331864 7.797796 6.407246 7.572430 39 H 8.812572 7.055153 9.703359 8.132276 9.405407 40 H 11.149412 10.262831 12.389789 11.595009 12.599703 41 H 11.223668 9.517532 12.161546 10.599249 11.882338 42 H 9.151717 8.583983 10.278284 9.774461 10.567558 43 H 2.916964 4.325222 4.253994 5.325393 5.300530 44 H 9.582543 8.226140 10.304222 9.050272 10.063727 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872975 2.146667 3.397595 47 H 2.146508 3.873730 1.084727 3.410566 2.159932 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794769 0.000000 33 H 8.384785 3.251652 0.000000 34 H 10.016944 2.606223 1.778850 0.000000 35 H 8.269238 3.059450 4.266816 4.749617 0.000000 36 H 9.998142 2.496747 4.716830 4.526858 1.776020 37 H 9.044997 2.473779 4.854939 4.877593 1.774120 38 H 8.742505 4.034330 2.601249 3.460971 3.493045 39 H 10.556003 4.319697 4.530221 4.581097 3.546433 40 H 13.958615 4.494195 6.149631 4.650786 6.437670 41 H 13.028866 5.806656 6.602041 6.115928 5.556303 42 H 11.842553 4.914958 3.580111 2.546625 6.846564 43 H 6.634817 5.143026 4.667066 5.398025 5.927127 44 H 11.047490 6.969088 4.766396 5.189974 7.122486 45 H 4.580813 6.844866 5.865783 7.050602 6.737509 46 H 4.596481 5.573976 4.588252 6.089821 3.781713 47 H 2.676233 8.956403 7.684891 9.113061 8.222574 48 H 2.676185 8.049024 6.780405 8.413835 6.059038 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990465 4.822309 0.000000 39 H 3.172058 4.712608 2.411790 0.000000 40 H 4.930494 6.132249 6.056358 4.951074 0.000000 41 H 4.521869 6.288926 4.768181 2.498500 4.300607 42 H 6.420146 7.187047 4.508411 5.357732 4.702291 43 H 6.815462 5.592502 6.667496 8.347238 9.355073 44 H 7.266481 8.339001 3.662843 4.660633 7.154875 45 H 8.032722 6.783903 7.431842 9.306686 11.177739 46 H 5.499914 4.866852 4.470462 6.054695 9.518195 47 H 9.758777 8.563513 8.810064 10.753452 13.285528 48 H 7.825619 7.159752 6.524799 8.119484 11.945121 41 42 43 44 45 41 H 0.000000 42 H 6.242887 0.000000 43 H 10.485526 7.610363 0.000000 44 H 5.806686 4.167878 9.291129 0.000000 45 H 11.654230 9.146014 2.249344 10.006581 0.000000 46 H 8.509571 8.080293 4.798978 7.538865 4.298494 47 H 13.206991 11.060045 4.700280 11.197176 2.451451 48 H 10.551863 10.217356 6.348167 9.072735 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478871 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741425 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2525277910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000000 -0.000001 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2414 906. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3353. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3528 232. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000389 -0.000003176 -0.000001940 2 9 0.000000326 -0.000002313 -0.000000691 3 9 -0.000000165 0.000001446 -0.000000249 4 8 -0.000000245 0.000001618 0.000000705 5 7 -0.000000062 -0.000000810 0.000002905 6 7 -0.000000083 -0.000000166 -0.000001228 7 7 -0.000000147 0.000000355 0.000003809 8 7 -0.000000042 -0.000001200 0.000005361 9 7 -0.000000308 0.000002376 0.000000013 10 6 -0.000000070 0.000000075 0.000000009 11 6 0.000000255 -0.000000477 -0.000001707 12 6 0.000000143 -0.000001399 0.000001311 13 6 -0.000000019 0.000000368 0.000000175 14 6 -0.000000048 0.000001145 -0.000002775 15 6 0.000000165 -0.000001011 -0.000001817 16 6 0.000000247 -0.000000710 -0.000000708 17 6 -0.000000230 0.000002022 0.000000378 18 6 0.000000356 -0.000001255 -0.000001591 19 6 -0.000000050 -0.000000470 -0.000000598 20 6 -0.000000183 0.000002382 0.000000213 21 6 0.000000051 -0.000001910 0.000003805 22 6 0.000000305 -0.000002759 -0.000001780 23 6 -0.000000188 0.000001017 0.000000024 24 6 0.000000031 -0.000000409 -0.000001327 25 6 -0.000000159 0.000000216 0.000004992 26 6 0.000000320 -0.000001333 -0.000001267 27 6 -0.000000052 0.000001171 -0.000000623 28 6 0.000000239 -0.000000587 -0.000001280 29 6 -0.000000147 0.000001988 -0.000000329 30 6 -0.000000149 0.000000993 -0.000000405 31 6 -0.000000275 0.000001798 -0.000000222 32 1 0.000000208 -0.000001320 -0.000002127 33 1 0.000000121 -0.000001508 0.000001411 34 1 0.000000260 -0.000002491 0.000000887 35 1 -0.000000172 0.000002055 -0.000002431 36 1 -0.000000099 0.000001559 -0.000002935 37 1 0.000000077 0.000000687 -0.000004113 38 1 -0.000000228 0.000001495 0.000001769 39 1 -0.000000413 0.000002955 0.000000634 40 1 0.000000218 -0.000001436 -0.000000843 41 1 -0.000000442 0.000003572 0.000000530 42 1 0.000000229 -0.000003039 0.000003422 43 1 0.000000488 -0.000003809 -0.000002058 44 1 -0.000000368 0.000001203 0.000006081 45 1 0.000000329 -0.000002706 -0.000001582 46 1 -0.000000232 0.000001920 -0.000000655 47 1 0.000000183 -0.000001362 -0.000001096 48 1 -0.000000365 0.000003240 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000058 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= -1.27D-11 DEPred=-1.38D-11 R= 9.25D-01 Trust test= 9.25D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-6.41992377D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30540 0.69460 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 0.00000 -0.00000 0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 0.00000 -0.00000 0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04852 0.00000 0.00000 -0.00000 0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 -0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 -0.00000 0.00000 1.93153 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 0.00000 1.94263 A16 1.97257 0.00000 -0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 -0.00000 1.85446 A18 1.92019 -0.00000 -0.00000 -0.00000 -0.00000 1.92019 A19 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 -0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 -0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 -0.00000 0.00000 1.90526 A27 2.14809 0.00000 0.00000 -0.00000 0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 0.00000 -0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 -0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 0.00000 -0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 0.00000 0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 0.00000 -0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 -0.00000 0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12094 -0.00000 -0.00000 0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14048 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 -0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 0.00000 -0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 0.00000 -0.00000 0.00000 -0.00000 1.39687 D8 3.11397 -0.00000 -0.00000 0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 0.00000 -0.00000 -3.11945 D13 2.12779 -0.00000 -0.00001 0.00000 -0.00000 2.12778 D14 -2.06822 -0.00000 -0.00001 0.00000 -0.00000 -2.06822 D15 -0.01046 -0.00000 -0.00001 0.00000 -0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 -0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 -0.00000 0.00000 0.03299 D20 -0.00835 0.00000 0.00000 -0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00001 -0.00000 0.00000 -3.12058 D22 0.00547 -0.00000 -0.00000 0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92453 -0.00000 -0.00001 0.00000 -0.00000 -0.92453 D31 1.24660 -0.00000 -0.00001 0.00000 -0.00000 1.24660 D32 -2.98884 -0.00000 -0.00001 0.00001 -0.00000 -2.98884 D33 -2.99463 -0.00000 -0.00001 0.00000 -0.00000 -2.99463 D34 -0.82350 -0.00000 -0.00001 0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00001 0.00000 -0.00000 1.22424 D36 1.17168 -0.00000 -0.00001 0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 -0.00001 0.00000 -0.00000 -2.94038 D38 -0.89264 -0.00000 -0.00001 0.00000 -0.00000 -0.89264 D39 1.15747 -0.00000 0.00000 -0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 -0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 -0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 -0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 -0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 -0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 -0.00000 0.00000 0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 0.00000 -0.00000 1.12354 D51 -2.01309 -0.00000 -0.00000 0.00000 0.00000 -2.01309 D52 -0.98932 -0.00000 -0.00000 0.00000 -0.00000 -0.98932 D53 2.15723 -0.00000 -0.00000 0.00000 0.00000 2.15723 D54 1.12786 0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 0.00000 -0.00000 -3.06324 D57 -1.07252 -0.00000 -0.00000 0.00000 -0.00000 -1.07253 D58 3.10740 -0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 -0.00000 0.00000 -0.00000 -1.02573 D63 1.92719 -0.00000 -0.00001 0.00001 0.00000 1.92719 D64 -1.24574 -0.00000 -0.00001 0.00001 -0.00000 -1.24574 D65 -2.17266 0.00000 -0.00001 0.00001 0.00000 -2.17266 D66 0.93760 -0.00000 -0.00001 0.00001 -0.00000 0.93760 D67 -0.11051 0.00000 -0.00001 0.00001 0.00000 -0.11051 D68 2.99975 -0.00000 -0.00001 0.00001 -0.00000 2.99974 D69 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 0.00000 -0.00000 0.00000 0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 -0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13866 0.00000 0.00001 0.00000 0.00001 3.13867 D87 -3.14054 0.00000 0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00185 D89 -3.12058 0.00000 0.00004 0.00000 0.00005 -3.12054 D90 0.02133 0.00000 0.00004 0.00000 0.00004 0.02138 D91 0.01989 0.00000 0.00004 0.00000 0.00005 0.01994 D92 -3.12138 0.00000 0.00004 0.00000 0.00005 -3.12133 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00215 -0.00000 -0.00000 0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14101 D102 0.00198 -0.00000 0.00000 0.00000 0.00001 0.00199 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13993 0.00000 0.00001 0.00000 0.00001 -3.13992 D105 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D111 3.13989 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 0.00000 -0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 0.00000 -0.00000 -0.00032 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 0.000027 0.000004 NO Predicted change in Energy=-1.880891D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751641 -1.713810 2.562419 2 9 0 -3.569245 -1.143955 1.731354 3 9 0 -7.010180 -1.112379 -1.438982 4 8 0 -0.873668 0.291259 -1.258025 5 7 0 -2.131454 2.040653 0.731686 6 7 0 1.550468 -1.017452 0.229469 7 7 0 -1.824185 2.743498 -0.380973 8 7 0 -3.485714 3.761329 0.752641 9 7 0 8.661927 0.927582 -1.670995 10 6 0 -1.561455 -0.209445 -0.138606 11 6 0 -0.886589 -1.561880 0.255930 12 6 0 -1.438691 0.801546 1.026228 13 6 0 -3.038262 -0.457416 -0.476342 14 6 0 -0.805197 -2.513051 -0.941188 15 6 0 0.478580 -1.382908 0.865901 16 6 0 -3.968997 -0.908057 0.461435 17 6 0 -3.519370 -0.241671 -1.770110 18 6 0 2.652341 -0.968165 1.054876 19 6 0 -5.304114 -1.135599 0.170119 20 6 0 -4.850938 -0.455910 -2.113839 21 6 0 -3.122940 2.659235 1.391453 22 6 0 2.404347 -1.315433 2.360715 23 6 0 -5.722305 -0.899853 -1.131281 24 6 0 3.949161 -0.565487 0.491105 25 6 0 -2.666627 3.762962 -0.324948 26 6 0 5.113449 -0.519676 1.274032 27 6 0 4.034985 -0.215425 -0.865041 28 6 0 6.325583 -0.136961 0.724164 29 6 0 5.242168 0.168906 -1.426828 30 6 0 6.397467 0.210549 -0.633503 31 6 0 7.645511 0.605732 -1.205339 32 1 0 -1.526747 -2.011925 1.020652 33 1 0 -0.380785 1.026744 1.183407 34 1 0 -1.859952 0.400829 1.948000 35 1 0 -0.152252 -2.099670 -1.711252 36 1 0 -1.796763 -2.677397 -1.370578 37 1 0 -0.403626 -3.479065 -0.624246 38 1 0 -1.072803 1.246450 -1.314459 39 1 0 -2.815696 0.097131 -2.521986 40 1 0 -5.988984 -1.484001 0.933935 41 1 0 -5.210761 -0.284929 -3.122148 42 1 0 -3.536266 2.282163 2.316575 43 1 0 3.087455 -1.360546 3.196785 44 1 0 -2.681020 4.529532 -1.087701 45 1 0 5.079862 -0.785923 2.325183 46 1 0 3.137078 -0.249168 -1.471464 47 1 0 7.218659 -0.105716 1.339039 48 1 0 5.296498 0.437585 -2.476493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436829 0.000000 3 F 8.753216 4.678896 0.000000 4 O 4.610610 4.273448 6.297596 0.000000 5 N 5.075412 3.634323 6.201240 2.932807 0.000000 6 N 2.562361 5.336958 8.722238 3.130783 4.812564 7 N 5.930095 4.755991 6.548413 2.772397 1.351449 8 N 7.155950 5.002666 6.401414 4.786121 2.189792 9 N 9.352613 12.863468 15.806018 9.565722 11.113454 10 C 3.861226 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369706 2.392979 3.841130 12 C 3.672118 2.970090 6.386067 2.407791 1.449849 13 C 5.017566 2.372172 4.139056 2.420126 2.919244 14 C 3.916349 4.081282 6.380556 2.822982 5.029282 15 C 1.749924 4.146202 7.840102 3.023652 4.307094 16 C 5.229512 1.352089 3.591953 3.738444 3.484895 17 C 6.259356 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260723 9.980203 4.400955 5.660577 19 C 6.536787 2.333944 2.345295 4.868713 4.524346 20 C 7.405308 4.111162 2.355570 4.136345 4.661055 21 C 5.958780 3.844343 6.111225 4.205505 1.342007 22 C 1.711966 6.009101 10.154420 5.140246 5.872865 23 C 7.497861 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641941 11.141431 5.201265 6.619948 25 C 7.072232 5.396381 6.623932 4.017220 2.090271 26 C 4.702261 8.717111 12.437609 6.550916 7.703119 27 C 4.977247 8.088742 11.096378 4.950358 6.757543 28 C 6.077373 9.996804 13.545229 7.479416 8.732899 29 C 6.294724 9.451916 12.319167 6.119389 7.907776 30 C 6.767010 10.332598 13.496812 7.298353 8.829242 31 C 8.191564 11.724176 14.757905 8.525144 10.069762 32 H 2.767123 2.330293 6.076761 3.305078 4.107622 33 H 3.270275 3.895953 7.443228 2.597011 2.072897 34 H 3.416083 2.314082 6.347149 3.356093 2.059650 35 H 4.385222 4.943761 6.933978 2.538188 5.198794 36 H 4.784489 3.887817 5.443682 3.110899 5.176054 37 H 3.821727 4.585055 7.064811 3.852007 5.940642 38 H 5.207870 4.606868 6.389994 0.977358 2.436844 39 H 6.469666 4.494333 4.497723 2.325242 3.851214 40 H 6.938357 2.570340 2.609920 5.841463 5.229210 41 H 8.360995 5.195092 2.599159 4.755767 5.453668 42 H 5.866377 3.475896 6.139642 4.881690 2.131596 43 H 2.446067 6.819535 11.113693 6.185814 6.699394 44 H 8.005364 6.397223 7.120126 4.610693 3.131567 45 H 4.432917 8.676858 12.666674 7.031659 7.907708 46 H 4.909960 7.485550 10.183960 4.052617 6.152607 47 H 6.775318 10.844847 14.532399 8.508119 9.612512 48 H 7.118627 9.940253 12.447214 6.291028 8.248436 6 7 8 9 10 6 N 0.000000 7 N 5.089761 0.000000 8 N 6.962298 2.254271 0.000000 9 N 7.613657 10.720087 12.707058 0.000000 10 C 3.236113 2.974499 4.501571 10.399932 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588684 2.428991 3.609082 10.455304 1.547260 13 C 4.676351 3.424753 4.416834 11.842291 1.535094 14 C 3.025956 5.383631 7.030084 10.099357 2.553951 15 C 1.299056 4.887192 6.495509 8.873633 2.558866 16 C 5.525420 4.317838 4.703353 12.940520 2.577666 17 C 5.504854 3.703321 4.731745 12.237687 2.548779 18 C 1.377625 5.989775 7.754689 6.865811 4.444788 19 C 6.855857 5.240324 5.256026 14.237159 3.867889 20 C 6.839914 4.732892 5.278792 13.590720 3.844865 21 C 6.058794 2.198944 1.324499 12.298793 3.606750 22 C 2.315191 6.470878 7.940544 7.774517 4.816369 23 C 7.399912 5.388164 5.502556 14.509891 4.332982 24 C 2.454883 6.711291 8.606225 5.395748 5.557895 25 C 6.398720 1.323689 1.353553 11.755312 4.127486 26 C 3.746161 7.843348 9.620003 4.833161 6.829798 27 C 2.830905 6.581749 8.659815 4.833696 5.643393 28 C 4.880749 8.714189 10.557416 3.511203 7.934419 29 C 4.216564 7.593134 9.686667 3.511404 6.934836 30 C 5.074062 8.606693 10.592767 2.591969 7.985347 31 C 6.468612 9.742934 11.734379 1.163411 9.304336 32 H 3.329295 4.966596 6.102446 10.940510 2.143366 33 H 2.969591 2.734581 4.159820 9.483042 2.160987 34 H 4.073798 3.303558 3.919815 11.139324 2.194416 35 H 2.799438 5.293514 7.178723 9.319637 2.834082 36 H 4.064423 5.510552 6.986975 11.066632 2.768377 37 H 3.256816 6.387289 7.988641 10.134026 3.502403 38 H 3.793483 1.917584 4.052118 9.746474 1.934177 39 H 5.279791 3.545461 4.959683 11.539049 2.710647 40 H 7.586652 6.078346 5.814871 15.074833 4.730523 41 H 7.581830 5.306063 5.861909 14.000982 4.714302 42 H 6.412358 3.228129 2.153226 12.904710 4.016952 43 H 3.359316 7.332649 8.684124 7.746325 5.836287 44 H 7.099962 2.103223 2.150471 11.915399 4.961059 45 H 4.111233 8.212549 9.824433 5.633537 7.107016 46 H 2.449646 5.895706 8.055564 5.652301 4.884087 47 H 5.847289 9.635844 11.396557 3.494430 8.904190 48 H 4.844801 7.772552 9.929846 3.495001 7.274331 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070553 0.000000 15 C 1.505916 2.910923 3.876381 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814838 4.491104 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457493 5.915105 4.280831 2.221027 19 C 4.438875 4.407600 2.451923 4.834525 5.829650 20 C 4.749215 4.804648 2.442783 4.687746 6.175916 21 C 4.910041 2.533988 3.634466 6.129086 5.439308 22 C 3.914219 4.586000 6.197345 4.757943 2.438770 23 C 5.074129 5.089101 2.797995 5.178464 6.532461 24 C 4.942932 5.584271 7.054907 5.333703 3.585189 25 C 5.644457 3.479007 4.239413 6.575181 6.147391 26 C 6.174396 6.688615 8.337750 6.626546 4.732203 27 C 5.224118 5.879818 7.088052 5.358381 4.123977 28 C 7.366482 7.826621 9.445926 7.698521 5.979959 29 C 6.587029 7.145040 8.358303 6.633201 5.509673 30 C 7.549176 8.031772 9.460648 7.706558 6.310352 31 C 8.923596 9.356333 10.761261 9.011717 7.720726 32 H 1.094141 2.814854 2.634800 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150202 2.577933 34 H 2.768170 1.089816 2.828858 4.236816 3.133909 35 H 2.167550 4.191155 3.542747 1.090972 2.748348 36 H 2.172171 4.239805 2.696163 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718952 38 H 3.222967 2.410525 2.732879 3.787451 3.751570 39 H 3.767040 3.870680 2.131130 3.654323 4.951823 40 H 5.147834 5.092878 3.427757 5.607734 6.468712 41 H 5.633869 5.711213 3.427796 5.397231 7.034109 42 H 5.103304 2.873507 3.943816 6.408263 5.626383 43 H 4.947948 5.465525 7.199439 5.796881 3.498535 44 H 6.490811 4.462057 5.036967 7.289592 6.982591 45 H 6.362582 6.833658 8.594207 6.948817 4.863917 46 H 4.571323 5.317907 6.258471 4.576886 3.717022 47 H 8.305936 8.710378 10.422271 8.681990 6.876317 48 H 7.049436 7.600283 8.617996 6.949395 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648150 6.826300 0.000000 19 C 1.385344 2.783685 8.007247 0.000000 20 C 2.759401 1.391805 8.161027 2.425656 0.000000 21 C 3.782370 4.309048 6.828264 4.544220 4.997717 22 C 6.662787 7.301172 1.373794 8.015698 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925620 7.810052 1.470282 9.276376 9.178207 25 C 4.912534 4.341975 7.251131 5.585457 5.076438 26 C 9.126991 9.158038 2.511219 10.493979 10.524768 27 C 8.142666 7.608425 2.482822 9.441242 8.976467 28 C 10.326761 10.156548 3.780605 11.685636 11.535624 29 C 9.464193 8.777868 3.762844 10.745977 10.135737 30 C 10.483976 9.991999 4.273870 11.806139 11.364954 31 C 11.830743 11.211228 5.702409 13.138375 12.574327 32 H 2.737852 3.859106 4.307596 3.969868 4.826641 33 H 4.140044 4.492533 3.632635 5.471895 5.749118 34 H 2.893291 4.121992 4.799229 4.169379 5.116497 35 H 4.550610 3.846182 4.098477 5.568723 4.994164 36 H 3.347452 3.009944 5.347788 4.129455 3.849081 37 H 4.527765 4.636981 4.296860 5.489775 5.580048 38 H 4.022889 2.899623 4.939126 5.077610 4.220349 39 H 3.352806 1.084095 6.620289 3.867723 2.148174 40 H 2.152978 3.867071 8.657553 1.083442 3.411898 41 H 3.843479 2.165798 8.929878 3.401673 1.084156 42 H 3.715683 4.803229 7.103195 4.406092 5.371589 43 H 7.581583 8.340987 2.220599 8.923550 9.593705 44 H 5.798800 4.892125 7.953619 6.368394 5.533185 45 H 9.239606 9.540148 2.745860 10.611009 10.882767 46 H 7.393682 6.663149 2.671016 8.644899 8.016470 47 H 11.250670 11.179918 4.655730 12.619305 12.558669 48 H 9.812827 8.870169 4.630147 11.038679 10.193150 21 22 23 24 25 21 C 0.000000 22 C 6.876653 0.000000 23 C 5.078188 8.854897 0.000000 24 C 7.824581 2.538564 9.812298 0.000000 25 C 2.091044 7.662745 5.632867 7.947959 0.000000 26 C 8.829347 3.025449 11.106017 1.403794 9.023708 27 C 8.036873 3.778161 9.784888 1.403225 7.812225 28 C 9.876162 4.409443 12.213774 2.425971 9.857478 29 C 9.171667 4.960038 11.020402 2.426864 8.756735 30 C 10.036666 5.219097 12.180708 2.803780 9.740259 31 C 11.265866 6.624003 13.452537 4.232337 10.820507 32 H 4.950259 4.211220 4.844607 5.688424 6.038152 33 H 3.198081 3.824763 6.131997 4.665074 3.871317 34 H 2.646750 4.615207 5.107986 6.066473 4.137748 35 H 6.410846 4.871564 5.727252 4.901600 6.527969 36 H 6.153634 5.781593 4.315878 6.398568 6.582419 37 H 7.009739 4.634221 5.932770 5.355343 7.593267 38 H 3.677089 5.671042 5.124260 5.635893 3.138828 39 H 4.687620 7.285942 3.372894 7.435124 4.276391 40 H 5.058650 8.515405 2.162745 9.990320 6.336677 41 H 5.779247 9.439999 2.145544 9.850811 5.539167 42 H 1.081145 6.945181 5.176070 8.214199 3.150664 43 H 7.614912 1.080595 9.826305 2.948789 8.471269 44 H 3.136799 8.480339 6.223306 8.509474 1.081494 45 H 8.945777 2.727640 11.342263 2.165853 9.366090 46 H 7.472813 4.044677 8.889757 2.147374 7.148054 47 H 10.704969 5.068020 13.198548 3.408812 10.744970 48 H 9.528047 5.902219 11.180892 3.410001 8.893741 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718333 2.452913 2.452740 1.428558 32 H 6.810522 6.141345 8.078520 7.520931 8.394569 33 H 5.708435 5.023759 6.822059 6.258340 7.064846 34 H 7.066108 6.560735 8.293972 7.866598 8.653631 35 H 6.255870 4.668983 7.193457 5.858933 7.028334 36 H 7.707189 6.350289 8.764375 7.592836 8.719457 37 H 6.542137 5.514580 7.633487 6.769551 7.737455 38 H 6.934637 5.331843 7.797815 6.407229 7.572432 39 H 8.812578 7.055139 9.703364 8.132262 9.405403 40 H 11.149422 10.262824 12.389798 11.595002 12.599704 41 H 11.223672 9.517520 12.161548 10.599235 11.882332 42 H 9.151763 8.583966 10.278327 9.774448 10.567573 43 H 2.916966 4.325222 4.253996 5.325393 5.300531 44 H 9.582590 8.226112 10.304267 9.050247 10.063739 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384795 3.251650 0.000000 34 H 10.016953 2.606220 1.778850 0.000000 35 H 8.269235 3.059450 4.266819 4.749617 0.000000 36 H 9.998139 2.496747 4.716831 4.526857 1.776020 37 H 9.044990 2.473780 4.854940 4.877592 1.774120 38 H 8.742506 4.034330 2.601248 3.460971 3.493047 39 H 10.555997 4.319698 4.530222 4.581098 3.546429 40 H 13.958615 4.494194 6.149632 4.650787 6.437663 41 H 13.028859 5.806657 6.602042 6.115929 5.556296 42 H 11.842569 4.914954 3.580113 2.546624 6.846562 43 H 6.634818 5.143026 4.667069 5.398031 5.927127 44 H 11.047501 6.969086 4.766396 5.189974 7.122486 45 H 4.580813 6.844864 5.865840 7.050650 6.737488 46 H 4.596482 5.573977 4.588208 6.089790 3.781739 47 H 2.676233 8.956401 7.684936 9.113100 8.222557 48 H 2.676185 8.049024 6.780378 8.413814 6.059054 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990469 4.822311 0.000000 39 H 3.172061 4.712608 2.411790 0.000000 40 H 4.930486 6.132245 6.056359 4.951074 0.000000 41 H 4.521867 6.288924 4.768182 2.498500 4.300607 42 H 6.420141 7.187044 4.508410 5.357729 4.702287 43 H 6.815460 5.592499 6.667495 8.347237 9.355078 44 H 7.266482 8.339001 3.662842 4.660632 7.154874 45 H 8.032702 6.783861 7.431878 9.306700 11.177756 46 H 5.499934 4.866888 4.470416 6.054670 9.518181 47 H 9.758761 8.563480 8.810093 10.753461 13.285541 48 H 7.825632 7.159775 6.524766 8.119462 11.945108 41 42 43 44 45 41 H 0.000000 42 H 6.242884 0.000000 43 H 10.485526 7.610374 0.000000 44 H 5.806686 4.167878 9.291133 0.000000 45 H 11.654241 9.146086 2.249348 10.006654 0.000000 46 H 8.509550 8.080248 4.798977 7.538800 4.298494 47 H 13.206997 11.060106 4.700283 11.197242 2.451451 48 H 10.551843 10.217323 6.348167 9.072683 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741425 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2524006298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3528 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3144 592. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000448 -0.000003162 -0.000002031 2 9 0.000000305 -0.000002313 -0.000000769 3 9 -0.000000093 0.000001446 -0.000000214 4 8 -0.000000208 0.000001498 0.000000620 5 7 0.000000123 -0.000001016 0.000002793 6 7 0.000000114 -0.000000207 -0.000001329 7 7 -0.000000213 0.000000459 0.000003721 8 7 -0.000000023 -0.000001094 0.000005217 9 7 -0.000000203 0.000002435 -0.000000039 10 6 0.000000065 0.000000127 0.000000031 11 6 0.000000157 -0.000000431 -0.000001705 12 6 0.000000115 -0.000001375 0.000001316 13 6 0.000000057 0.000000440 0.000000046 14 6 -0.000000026 0.000001091 -0.000002845 15 6 0.000000174 -0.000001043 -0.000001680 16 6 0.000000073 -0.000000818 -0.000000272 17 6 -0.000000385 0.000002017 0.000000147 18 6 0.000000217 -0.000001229 -0.000001450 19 6 -0.000000013 -0.000000465 -0.000000595 20 6 -0.000000280 0.000002344 0.000000317 21 6 -0.000000067 -0.000001795 0.000003905 22 6 0.000000390 -0.000002780 -0.000001903 23 6 -0.000000133 0.000001109 -0.000000195 24 6 0.000000102 -0.000000457 -0.000001124 25 6 -0.000000165 0.000000136 0.000005148 26 6 0.000000202 -0.000001346 -0.000001293 27 6 -0.000000086 0.000001201 -0.000000706 28 6 0.000000110 -0.000000595 -0.000001107 29 6 -0.000000082 0.000001965 -0.000000388 30 6 0.000000021 0.000001072 -0.000000612 31 6 -0.000000537 0.000001691 -0.000000102 32 1 0.000000200 -0.000001344 -0.000002107 33 1 0.000000147 -0.000001505 0.000001423 34 1 0.000000238 -0.000002527 0.000000916 35 1 -0.000000154 0.000002079 -0.000002442 36 1 -0.000000104 0.000001577 -0.000002919 37 1 0.000000063 0.000000723 -0.000004097 38 1 -0.000000262 0.000001537 0.000001821 39 1 -0.000000358 0.000002958 0.000000656 40 1 0.000000215 -0.000001439 -0.000000828 41 1 -0.000000423 0.000003577 0.000000557 42 1 0.000000218 -0.000003057 0.000003477 43 1 0.000000496 -0.000003810 -0.000002034 44 1 -0.000000363 0.000001185 0.000006089 45 1 0.000000356 -0.000002641 -0.000001598 46 1 -0.000000216 0.000001898 -0.000000667 47 1 0.000000179 -0.000001334 -0.000001064 48 1 -0.000000388 0.000003217 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006089 RMS 0.000001642 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 0.000000042 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= -1.77D-11 DEPred=-1.88D-11 R= 9.43D-01 Trust test= 9.43D-01 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-2.79101306D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38758 0.61242 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 -0.00000 0.00000 -0.00000 2.73982 R9 2.53603 0.00000 -0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 0.00000 -0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 -0.00000 0.00000 0.00000 1.86957 A3 2.09797 0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 -0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90486 0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85445 A18 1.92019 0.00000 0.00000 0.00000 0.00000 1.92019 A19 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 -0.00000 0.00000 0.00000 1.87149 A21 1.94720 0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 -0.00000 0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 0.00000 1.89620 A25 1.94532 -0.00000 -0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 -0.00000 0.00000 0.00000 1.90527 A27 2.14809 0.00000 -0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 -0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 -0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 -0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 -0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14048 D5 -2.80481 0.00000 0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72556 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 0.00000 -0.00001 -0.00001 2.12778 D14 -2.06822 -0.00000 0.00000 -0.00001 -0.00001 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00001 -0.00001 -0.01047 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 -0.00000 0.00000 0.00000 0.03300 D20 -0.00835 -0.00000 -0.00000 0.00000 0.00000 -0.00835 D21 -3.12058 -0.00000 -0.00000 0.00001 0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00001 -0.00001 -3.13712 D24 0.00594 0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24659 D32 -2.98884 -0.00000 0.00000 -0.00001 -0.00001 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00001 -0.00001 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82351 D35 1.22424 -0.00000 0.00000 -0.00001 -0.00001 1.22423 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00001 1.17166 D37 -2.94038 0.00000 0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89264 -0.00000 0.00000 -0.00001 -0.00001 -0.89265 D39 1.15748 -0.00000 -0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 -0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 -0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 0.00000 0.00000 1.13004 D48 -3.09943 0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 -0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 0.00000 -0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 -0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 -0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 -0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 0.00000 -0.00001 -0.00000 -1.02574 D63 1.92719 -0.00000 -0.00000 -0.00002 -0.00002 1.92717 D64 -1.24574 -0.00000 0.00000 -0.00003 -0.00002 -1.24576 D65 -2.17266 -0.00000 -0.00000 -0.00002 -0.00002 -2.17268 D66 0.93760 -0.00000 0.00000 -0.00003 -0.00002 0.93758 D67 -0.11051 -0.00000 -0.00000 -0.00002 -0.00002 -0.11053 D68 2.99974 -0.00000 0.00000 -0.00002 -0.00002 2.99972 D69 -0.00123 -0.00000 -0.00000 0.00000 0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D73 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 0.00000 0.00000 -3.14100 D83 3.13228 0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 -0.00000 0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00001 0.00001 -3.14053 D88 -0.00185 -0.00000 -0.00000 0.00000 0.00000 -0.00185 D89 -3.12054 -0.00000 -0.00003 0.00001 -0.00002 -3.12056 D90 0.02138 -0.00000 -0.00003 0.00000 -0.00002 0.02135 D91 0.01994 -0.00000 -0.00003 0.00000 -0.00002 0.01992 D92 -3.12133 -0.00000 -0.00003 0.00000 -0.00003 -3.12136 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 -0.00000 -0.00000 -0.00000 0.00198 D103 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 -0.00000 0.00000 3.13989 D112 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 0.00000 0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14103 0.00000 0.00000 -0.00000 0.00000 3.14104 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.644402D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713758 2.562427 2 9 0 -3.569250 -1.143977 1.731341 3 9 0 -7.010165 -1.112404 -1.439018 4 8 0 -0.873668 0.291294 -1.258006 5 7 0 -2.131487 2.040656 0.731714 6 7 0 1.550477 -1.017437 0.229467 7 7 0 -1.824218 2.743516 -0.380935 8 7 0 -3.485772 3.761312 0.752674 9 7 0 8.661958 0.927493 -1.671023 10 6 0 -1.561458 -0.209427 -0.138597 11 6 0 -0.886581 -1.561860 0.255931 12 6 0 -1.438712 0.801554 1.026248 13 6 0 -3.038260 -0.457409 -0.476345 14 6 0 -0.805183 -2.513023 -0.941192 15 6 0 0.478586 -1.382881 0.865902 16 6 0 -3.968996 -0.908070 0.461421 17 6 0 -3.519363 -0.241655 -1.770113 18 6 0 2.652349 -0.968143 1.054875 19 6 0 -5.304109 -1.135623 0.170094 20 6 0 -4.850926 -0.455904 -2.113853 21 6 0 -3.122989 2.659217 1.391477 22 6 0 2.404350 -1.315388 2.360719 23 6 0 -5.722294 -0.899868 -1.131306 24 6 0 3.949172 -0.565485 0.491099 25 6 0 -2.666675 3.762967 -0.324907 26 6 0 5.113454 -0.519644 1.274033 27 6 0 4.035008 -0.215476 -0.865060 28 6 0 6.325594 -0.136952 0.724160 29 6 0 5.242196 0.168832 -1.426853 30 6 0 6.397489 0.210505 -0.633520 31 6 0 7.645537 0.605663 -1.205362 32 1 0 -1.526737 -2.011913 1.020651 33 1 0 -0.380810 1.026762 1.183435 34 1 0 -1.859974 0.400823 1.948015 35 1 0 -0.152244 -2.099633 -1.711255 36 1 0 -1.796750 -2.677378 -1.370580 37 1 0 -0.403602 -3.479035 -0.624256 38 1 0 -1.072812 1.246484 -1.314432 39 1 0 -2.815687 0.097163 -2.521981 40 1 0 -5.988980 -1.484042 0.933902 41 1 0 -5.210744 -0.284916 -3.122163 42 1 0 -3.536319 2.282128 2.316592 43 1 0 3.087457 -1.360493 3.196790 44 1 0 -2.681072 4.529546 -1.087652 45 1 0 5.079858 -0.785848 2.325195 46 1 0 3.137106 -0.249242 -1.471490 47 1 0 7.218664 -0.105683 1.339041 48 1 0 5.296535 0.437469 -2.476527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610594 4.273448 6.297597 0.000000 5 N 5.075388 3.634323 6.201239 2.932807 0.000000 6 N 2.562361 5.336969 8.722239 3.130788 4.812592 7 N 5.930070 4.755991 6.548413 2.772398 1.351449 8 N 7.155926 5.002661 6.401403 4.786120 2.189792 9 N 9.352614 12.863495 15.806026 9.565746 11.113538 10 C 3.861214 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392980 3.841130 12 C 3.672096 2.970090 6.386067 2.407790 1.449849 13 C 5.017560 2.372172 4.139056 2.420126 2.919242 14 C 3.916360 4.081272 6.380546 2.822988 5.029283 15 C 1.749924 4.146208 7.840103 3.023647 4.307098 16 C 5.229512 1.352089 3.591953 3.738444 3.484894 17 C 6.259351 3.616193 3.612967 2.746996 3.659819 18 C 2.537979 6.260736 9.980205 4.400954 5.660600 19 C 6.536790 2.333944 2.345295 4.868713 4.524344 20 C 7.405306 4.111162 2.355570 4.136346 4.661052 21 C 5.958758 3.844339 6.111216 4.205503 1.342007 22 C 1.711966 6.009110 10.154423 5.140234 5.872862 23 C 7.497862 3.590255 1.341071 4.994406 5.001142 24 C 3.979086 7.641958 11.141434 5.201272 6.619991 25 C 7.072207 5.396379 6.623926 4.017220 2.090271 26 C 4.702261 8.717125 12.437610 6.550914 7.703143 27 C 4.977248 8.088767 11.096385 4.950386 6.757624 28 C 6.077373 9.996822 13.545232 7.479422 8.732940 29 C 6.294725 9.451943 12.319174 6.119420 7.907865 30 C 6.767011 10.332622 13.496818 7.298372 8.829311 31 C 8.191564 11.724202 14.757912 8.525167 10.069840 32 H 2.767125 2.330291 6.076765 3.305078 4.107618 33 H 3.270247 3.895954 7.443228 2.597009 2.072897 34 H 3.416064 2.314083 6.347150 3.356093 2.059650 35 H 4.385233 4.943751 6.933961 2.538193 5.198797 36 H 4.784497 3.887800 5.443668 3.110911 5.176053 37 H 3.821746 4.585047 7.064804 3.852011 5.940642 38 H 5.207850 4.606868 6.389995 0.977358 2.436845 39 H 6.469658 4.494334 4.497723 2.325244 3.851211 40 H 6.938362 2.570340 2.609920 5.841463 5.229209 41 H 8.360992 5.195092 2.599159 4.755767 5.453665 42 H 5.866358 3.475888 6.139630 4.881687 2.131596 43 H 2.446067 6.819544 11.113696 6.185800 6.699388 44 H 8.005338 6.397221 7.120120 4.610694 3.131566 45 H 4.432916 8.676865 12.666673 7.031645 7.907705 46 H 4.909962 7.485579 10.183969 4.052662 6.152708 47 H 6.775318 10.844863 14.532401 8.508119 9.612541 48 H 7.118629 9.940285 12.447224 6.291071 8.248547 6 7 8 9 10 6 N 0.000000 7 N 5.089787 0.000000 8 N 6.962327 2.254271 0.000000 9 N 7.613658 10.720175 12.707171 0.000000 10 C 3.236123 2.974499 4.501568 10.399960 0.000000 11 C 2.497268 4.452081 5.944637 10.054085 1.562109 12 C 3.588710 2.428991 3.609081 10.455366 1.547260 13 C 4.676356 3.424752 4.416827 11.842311 1.535094 14 C 3.025947 5.383635 7.030080 10.099335 2.553951 15 C 1.299056 4.887194 6.495512 8.873634 2.558866 16 C 5.525427 4.317838 4.703346 12.940542 2.577666 17 C 5.504855 3.703320 4.731736 12.237700 2.548779 18 C 1.377625 5.989793 7.754715 6.865811 4.444794 19 C 6.855861 5.240324 5.256018 14.237176 3.867889 20 C 6.839914 4.732891 5.278781 13.590729 3.844864 21 C 6.058823 2.198945 1.324499 12.298892 3.606747 22 C 2.315191 6.470870 7.940544 7.774517 4.816365 23 C 7.399913 5.388163 5.502546 14.509902 4.332982 24 C 2.454884 6.711331 8.606277 5.395748 5.557908 25 C 6.398747 1.323689 1.353553 11.755418 4.127485 26 C 3.746162 7.843368 9.620036 4.833160 6.829804 27 C 2.830906 6.581834 8.659910 4.833696 5.643423 28 C 4.880750 8.714228 10.557470 3.511202 7.934431 29 C 4.216565 7.593230 9.686778 3.511404 6.934868 30 C 5.074063 8.606765 10.592857 2.591969 7.985370 31 C 6.468613 9.743016 11.734483 1.163411 9.304361 32 H 3.329293 4.966593 6.102439 10.940508 2.143366 33 H 2.969625 2.734580 4.159821 9.483113 2.160987 34 H 4.073823 3.303558 3.919815 11.139383 2.194416 35 H 2.799430 5.293519 7.178721 9.319618 2.834081 36 H 4.064416 5.510558 6.986969 11.066613 2.768379 37 H 3.256798 6.387292 7.988638 10.133982 3.502404 38 H 3.793495 1.917585 4.052118 9.746521 1.934177 39 H 5.279790 3.545459 4.959674 11.539060 2.710647 40 H 7.586657 6.078346 5.814863 15.074851 4.730523 41 H 7.581827 5.306062 5.861898 14.000985 4.714302 42 H 6.412387 3.228129 2.153226 12.904808 4.016948 43 H 3.359316 7.332637 8.684120 7.746324 5.836281 44 H 7.099988 2.103223 2.150471 11.915512 4.961059 45 H 4.111234 8.212540 9.824435 5.633536 7.107012 46 H 2.449648 5.895816 8.055679 5.652301 4.884127 47 H 5.847290 9.635869 11.396598 3.494429 8.904197 48 H 4.844803 7.772675 9.929984 3.495001 7.274370 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531156 3.906226 3.070548 0.000000 15 C 1.505915 2.910927 3.876382 2.488147 0.000000 16 C 3.157681 3.105508 1.395984 3.814827 4.491107 17 C 3.574819 3.638272 1.397085 3.634968 4.922862 18 C 3.676253 4.457514 5.915109 4.280826 2.221027 19 C 4.438873 4.407601 2.451923 4.834513 5.829653 20 C 4.749215 4.804647 2.442783 4.687740 6.175915 21 C 4.910038 2.533987 3.634460 6.129081 5.439313 22 C 3.914219 4.585999 6.197344 4.757946 2.438770 23 C 5.074128 5.089101 2.797996 5.178454 6.532462 24 C 4.942933 5.584307 7.054916 5.333691 3.585189 25 C 5.644457 3.479006 4.239409 6.575182 6.147393 26 C 6.174397 6.688636 8.337754 6.626542 4.732203 27 C 5.224118 5.879882 7.088072 5.358356 4.123979 28 C 7.366483 7.826653 9.445934 7.698512 5.979960 29 C 6.587030 7.145108 8.358325 6.633175 5.509674 30 C 7.549177 8.031825 9.460665 7.706540 6.310353 31 C 8.923597 9.356391 10.761279 9.011697 7.720727 32 H 1.094141 2.814849 2.634803 2.149553 2.107356 33 H 2.795896 1.092971 3.466941 4.150207 2.577939 34 H 2.768170 1.089816 2.828859 4.236814 3.133916 35 H 2.167550 4.191159 3.542738 1.090972 2.748349 36 H 2.172171 4.239804 2.696158 1.092973 3.443070 37 H 2.164153 4.703090 4.011673 1.093112 2.718951 38 H 3.222967 2.410525 2.732879 3.787457 3.751567 39 H 3.767042 3.870679 2.131131 3.654325 4.951820 40 H 5.147832 5.092878 3.427757 5.607721 6.468715 41 H 5.633869 5.711212 3.427796 5.397227 7.034107 42 H 5.103300 2.873506 3.943808 6.408255 5.626389 43 H 4.947948 5.465520 7.199438 5.796885 3.498535 44 H 6.490812 4.462057 5.036963 7.289594 6.982592 45 H 6.362582 6.833657 8.594204 6.948822 4.863917 46 H 4.571325 5.317987 6.258498 4.576852 3.717024 47 H 8.305936 8.710401 10.422276 8.681986 6.876317 48 H 7.049438 7.600365 8.618025 6.949362 6.139881 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648158 6.826299 0.000000 19 C 1.385344 2.783685 8.007253 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782363 4.309039 6.828291 4.544213 4.997708 22 C 6.662791 7.301168 1.373794 8.015703 8.567353 23 C 2.368734 2.386258 8.655558 1.387120 1.386285 24 C 7.925632 7.810055 1.470282 9.276385 9.178208 25 C 4.912530 4.341969 7.251153 5.585452 5.076432 26 C 9.127000 9.158036 2.511219 10.493986 10.524766 27 C 8.142685 7.608438 2.482822 9.441256 8.976475 28 C 10.326773 10.156551 3.780606 11.685646 11.535624 29 C 9.464215 8.777883 3.762844 10.745994 10.135747 30 C 10.483993 9.992008 4.273870 11.806153 11.364960 31 C 11.830763 11.211239 5.702409 13.138390 12.574334 32 H 2.737853 3.859111 4.307596 3.969871 4.826646 33 H 4.140044 4.492532 3.632661 5.471896 5.749117 34 H 2.893292 4.121993 4.799252 4.169381 5.116497 35 H 4.550598 3.846171 4.098474 5.568707 4.994150 36 H 3.347437 3.009945 5.347784 4.129438 3.849076 37 H 4.527757 4.636980 4.296847 5.489767 5.580045 38 H 4.022890 2.899622 4.939131 5.077610 4.220348 39 H 3.352806 1.084095 6.620287 3.867723 2.148173 40 H 2.152978 3.867071 8.657560 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401672 1.084156 42 H 3.715674 4.803220 7.103224 4.406082 5.371578 43 H 7.581588 8.340983 2.220599 8.923555 9.593703 44 H 5.798797 4.892120 7.953639 6.368390 5.533179 45 H 9.239608 9.540141 2.745860 10.611012 10.882760 46 H 7.393706 6.663168 2.671017 8.644917 8.016482 47 H 11.250679 11.179917 4.655730 12.619313 12.558667 48 H 9.812853 8.870190 4.630148 11.038699 10.193164 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078180 8.854899 0.000000 24 C 7.824631 2.538564 9.812302 0.000000 25 C 2.091044 7.662740 5.632861 7.948006 0.000000 26 C 8.829379 3.025448 11.106019 1.403795 9.023734 27 C 8.036961 3.778161 9.784898 1.403225 7.812319 28 C 9.876213 4.409443 12.213779 2.425971 9.857525 29 C 9.171767 4.960038 11.020413 2.426864 8.756844 30 C 10.036747 5.219097 12.180716 2.803780 9.740343 31 C 11.265958 6.624003 13.452547 4.232337 10.820605 32 H 4.950251 4.211220 4.844612 5.688423 6.038148 33 H 3.198083 3.824759 6.131997 4.665118 3.871317 34 H 2.646749 4.615210 5.107987 6.066509 4.137747 35 H 6.410844 4.871569 5.727236 4.901591 6.527971 36 H 6.153626 5.781596 4.315865 6.398559 6.582420 37 H 7.009735 4.634225 5.932763 5.355319 7.593267 38 H 3.677089 5.671030 5.124260 5.635912 3.138829 39 H 4.687613 7.285935 3.372894 7.435125 4.276384 40 H 5.058643 8.515412 2.162745 9.990330 6.336673 41 H 5.779237 9.439996 2.145544 9.850809 5.539159 42 H 1.081145 6.945187 5.176059 8.214250 3.150664 43 H 7.614911 1.080595 9.826307 2.948789 8.471259 44 H 3.136799 8.480332 6.223301 8.509520 1.081494 45 H 8.945781 2.727639 11.342261 2.165852 9.366084 46 H 7.472918 4.044678 8.889770 2.147374 7.148171 47 H 10.705008 5.068020 13.198551 3.408812 10.745004 48 H 9.528169 5.902219 11.180907 3.410001 8.893880 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403278 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141343 8.078519 7.520929 8.394568 33 H 5.708460 5.023837 6.822097 6.258421 7.064909 34 H 7.066131 6.560794 8.294006 7.866661 8.653683 35 H 6.255869 4.668959 7.193452 5.858908 7.028318 36 H 7.707186 6.350268 8.764369 7.592814 8.719442 37 H 6.542126 5.514533 7.633467 6.769500 7.737418 38 H 6.934641 5.331894 7.797830 6.407285 7.572469 39 H 8.812574 7.055151 9.703363 8.132276 9.405410 40 H 11.149431 10.262839 12.389809 11.595019 12.599719 41 H 11.223667 9.517524 12.161544 10.599241 11.882333 42 H 9.151799 8.584050 10.278380 9.774544 10.567654 43 H 2.916965 4.325222 4.253996 5.325393 5.300530 44 H 9.582615 8.226208 10.304314 9.050362 10.063827 45 H 1.084866 3.405108 2.129844 3.875000 3.388637 46 H 3.393666 1.084032 3.872976 2.146667 3.397595 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875085 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794766 0.000000 33 H 8.384863 3.251645 0.000000 34 H 10.017010 2.606213 1.778850 0.000000 35 H 8.269217 3.059450 4.266828 4.749619 0.000000 36 H 9.998122 2.496745 4.716835 4.526852 1.776020 37 H 9.044949 2.473782 4.854943 4.877591 1.774119 38 H 8.742549 4.034329 2.601247 3.460971 3.493052 39 H 10.556007 4.319704 4.530220 4.581098 3.546423 40 H 13.958631 4.494195 6.149632 4.650789 6.437647 41 H 13.028861 5.806663 6.602040 6.115930 5.556282 42 H 11.842660 4.914944 3.580115 2.546623 6.846557 43 H 6.634818 5.143026 4.667061 5.398032 5.927133 44 H 11.047604 6.969083 4.766396 5.189973 7.122490 45 H 4.580812 6.844864 5.865839 7.050654 6.737496 46 H 4.596481 5.573976 4.588306 6.089861 3.781701 47 H 2.676232 8.956401 7.684962 9.113126 8.222556 48 H 2.676185 8.049022 6.780474 8.413889 6.059020 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990480 4.822314 0.000000 39 H 3.172071 4.712612 2.411789 0.000000 40 H 4.930465 6.132235 6.056359 4.951074 0.000000 41 H 4.521865 6.288922 4.768181 2.498499 4.300606 42 H 6.420127 7.187037 4.508409 5.357721 4.702277 43 H 6.815463 5.592505 6.667480 8.347228 9.355087 44 H 7.266486 8.339003 3.662843 4.660626 7.154871 45 H 8.032706 6.783867 7.431864 9.306689 11.177762 46 H 5.499905 4.866825 4.470489 6.054690 9.518198 47 H 9.758757 8.563468 8.810099 10.753457 13.285551 48 H 7.825604 7.159712 6.524841 8.119484 11.945128 41 42 43 44 45 41 H 0.000000 42 H 6.242873 0.000000 43 H 10.485522 7.610377 0.000000 44 H 5.806679 4.167879 9.291121 0.000000 45 H 11.654232 9.146095 2.249346 10.006646 0.000000 46 H 8.509559 8.080346 4.798977 7.538921 4.298493 47 H 13.206992 11.060149 4.700282 11.197274 2.451451 48 H 10.551852 10.217439 6.348167 9.072831 4.959837 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478871 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741432 0.0622860 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2513881951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2228 2080. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2881 1264. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000469 -0.000003097 -0.000002248 2 9 0.000000263 -0.000002312 -0.000000843 3 9 -0.000000239 0.000001402 -0.000000248 4 8 -0.000000166 0.000001394 0.000000558 5 7 0.000000022 -0.000001225 0.000003050 6 7 0.000000051 -0.000000364 -0.000001440 7 7 -0.000000188 0.000000252 0.000003797 8 7 -0.000000103 -0.000001033 0.000005106 9 7 -0.000000257 0.000002448 -0.000000026 10 6 -0.000000071 0.000000050 0.000000133 11 6 -0.000000004 -0.000000293 -0.000001570 12 6 0.000000100 -0.000001280 0.000001298 13 6 -0.000000192 0.000000440 -0.000000134 14 6 -0.000000018 0.000001080 -0.000002897 15 6 0.000000260 -0.000001092 -0.000001610 16 6 0.000000076 -0.000000735 -0.000000406 17 6 -0.000000121 0.000001951 0.000000490 18 6 0.000000025 -0.000001138 -0.000001436 19 6 0.000000261 -0.000000478 -0.000000341 20 6 -0.000000343 0.000002362 0.000000227 21 6 0.000000258 -0.000001906 0.000003782 22 6 0.000000473 -0.000002893 -0.000001807 23 6 -0.000000082 0.000001172 -0.000000243 24 6 0.000000119 -0.000000473 -0.000001073 25 6 -0.000000342 0.000000463 0.000005233 26 6 0.000000239 -0.000001388 -0.000001207 27 6 -0.000000139 0.000001295 -0.000000916 28 6 0.000000093 -0.000000629 -0.000000906 29 6 -0.000000162 0.000001959 -0.000000446 30 6 -0.000000062 0.000001065 -0.000000682 31 6 -0.000000317 0.000001729 -0.000000187 32 1 0.000000293 -0.000001357 -0.000002175 33 1 0.000000111 -0.000001478 0.000001457 34 1 0.000000290 -0.000002479 0.000000845 35 1 -0.000000146 0.000002069 -0.000002459 36 1 -0.000000044 0.000001592 -0.000002889 37 1 0.000000053 0.000000752 -0.000004097 38 1 -0.000000249 0.000001551 0.000001805 39 1 -0.000000369 0.000002941 0.000000644 40 1 0.000000169 -0.000001442 -0.000000840 41 1 -0.000000463 0.000003586 0.000000491 42 1 0.000000250 -0.000003007 0.000003405 43 1 0.000000614 -0.000003821 -0.000001907 44 1 -0.000000347 0.000001178 0.000006061 45 1 0.000000375 -0.000002654 -0.000001552 46 1 -0.000000192 0.000001945 -0.000000619 47 1 0.000000172 -0.000001371 -0.000001042 48 1 -0.000000415 0.000003266 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006061 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000046 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 4.55D-12 DEPred=-1.64D-11 R=-2.77D-01 Trust test=-2.77D-01 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-3.39371856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65488 0.34512 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 -0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 -0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 0.00000 -0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85445 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92019 0.00000 -0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 0.00000 0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94532 0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 -0.00000 -0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 -0.00000 0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 -0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 0.00000 -0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 -0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 -0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 -0.00000 0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 -0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 0.00000 -0.00000 0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12094 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14048 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80482 0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00001 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00001 -2.06823 D15 -0.01047 0.00000 0.00000 0.00000 0.00001 -0.01046 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 -0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13712 0.00000 0.00000 0.00000 0.00001 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00000 0.00001 -0.92453 D31 1.24659 0.00000 0.00000 0.00000 0.00001 1.24660 D32 -2.98885 0.00000 0.00000 0.00000 0.00001 -2.98885 D33 -2.99464 0.00000 0.00000 0.00000 0.00001 -2.99464 D34 -0.82351 0.00000 0.00000 0.00000 0.00001 -0.82350 D35 1.22423 0.00000 0.00000 0.00000 0.00001 1.22424 D36 1.17166 0.00000 0.00000 0.00000 0.00001 1.17167 D37 -2.94039 -0.00000 0.00000 0.00000 0.00001 -2.94038 D38 -0.89265 0.00000 0.00000 0.00000 0.00001 -0.89264 D39 1.15748 0.00000 -0.00000 -0.00000 -0.00000 1.15748 D40 -0.92715 0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92717 0.00000 0.00001 0.00001 0.00002 1.92718 D64 -1.24576 0.00000 0.00001 0.00001 0.00002 -1.24575 D65 -2.17268 0.00000 0.00001 0.00001 0.00001 -2.17267 D66 0.93758 0.00000 0.00001 0.00001 0.00002 0.93759 D67 -0.11053 0.00000 0.00001 0.00001 0.00001 -0.11052 D68 2.99972 0.00000 0.00001 0.00001 0.00002 2.99974 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 -0.00000 0.00000 3.13867 D87 -3.14053 -0.00000 -0.00000 -0.00000 -0.00001 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12056 0.00000 0.00001 -0.00000 0.00000 -3.12055 D90 0.02135 0.00000 0.00001 -0.00000 0.00000 0.02136 D91 0.01992 0.00000 0.00001 -0.00000 0.00000 0.01992 D92 -3.12136 0.00000 0.00001 -0.00000 0.00001 -3.12135 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00227 0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 0.00198 0.00000 0.00000 -0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 0.00064 D107 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13989 0.00000 -0.00000 0.00000 0.00000 3.13989 D112 -0.00100 0.00000 -0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14104 0.00000 -0.00000 0.00000 0.00000 3.14104 D120 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 -0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-8.908758D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713798 2.562420 2 9 0 -3.569248 -1.143965 1.731349 3 9 0 -7.010176 -1.112381 -1.438995 4 8 0 -0.873668 0.291268 -1.258018 5 7 0 -2.131461 2.040652 0.731697 6 7 0 1.550470 -1.017451 0.229467 7 7 0 -1.824191 2.743503 -0.380957 8 7 0 -3.485726 3.761325 0.752655 9 7 0 8.661934 0.927559 -1.671004 10 6 0 -1.561456 -0.209442 -0.138603 11 6 0 -0.886587 -1.561877 0.255929 12 6 0 -1.438697 0.801545 1.026236 13 6 0 -3.038262 -0.457414 -0.476343 14 6 0 -0.805194 -2.513044 -0.941191 15 6 0 0.478582 -1.382903 0.865900 16 6 0 -3.968998 -0.908062 0.461430 17 6 0 -3.519368 -0.241663 -1.770110 18 6 0 2.652343 -0.968160 1.054875 19 6 0 -5.304113 -1.135605 0.170110 20 6 0 -4.850934 -0.455903 -2.113843 21 6 0 -3.122951 2.659229 1.391463 22 6 0 2.404348 -1.315422 2.360714 23 6 0 -5.722302 -0.899854 -1.131290 24 6 0 3.949163 -0.565486 0.491102 25 6 0 -2.666635 3.762964 -0.324931 26 6 0 5.113446 -0.519650 1.274035 27 6 0 4.034994 -0.215454 -0.865051 28 6 0 6.325581 -0.136942 0.724166 29 6 0 5.242178 0.168871 -1.426840 30 6 0 6.397472 0.210538 -0.633509 31 6 0 7.645517 0.605714 -1.205346 32 1 0 -1.526745 -2.011925 1.020650 33 1 0 -0.380792 1.026745 1.183418 34 1 0 -1.859958 0.400823 1.948006 35 1 0 -0.152250 -2.099660 -1.711255 36 1 0 -1.796761 -2.677391 -1.370581 37 1 0 -0.403621 -3.479058 -0.624252 38 1 0 -1.072803 1.246459 -1.314448 39 1 0 -2.815692 0.097144 -2.521983 40 1 0 -5.988984 -1.484013 0.933923 41 1 0 -5.210755 -0.284918 -3.122152 42 1 0 -3.536280 2.282151 2.316582 43 1 0 3.087456 -1.360532 3.196785 44 1 0 -2.681027 4.529538 -1.087680 45 1 0 5.079853 -0.785872 2.325193 46 1 0 3.137090 -0.249215 -1.471480 47 1 0 7.218653 -0.105677 1.339046 48 1 0 5.296513 0.437526 -2.476510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610604 4.273448 6.297596 0.000000 5 N 5.075403 3.634325 6.201240 2.932807 0.000000 6 N 2.562361 5.336962 8.722238 3.130783 4.812571 7 N 5.930085 4.755993 6.548414 2.772397 1.351449 8 N 7.155942 5.002668 6.401412 4.786121 2.189792 9 N 9.352613 12.863476 15.806018 9.565726 11.113475 10 C 3.861222 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369706 2.392979 3.841130 12 C 3.672110 2.970091 6.386067 2.407791 1.449849 13 C 5.017564 2.372172 4.139056 2.420126 2.919243 14 C 3.916353 4.081279 6.380554 2.822983 5.029282 15 C 1.749924 4.146205 7.840103 3.023649 4.307095 16 C 5.229513 1.352089 3.591953 3.738444 3.484895 17 C 6.259355 3.616193 3.612967 2.746995 3.659820 18 C 2.537978 6.260727 9.980203 4.400952 5.660580 19 C 6.536790 2.333944 2.345295 4.868713 4.524346 20 C 7.405308 4.111162 2.355570 4.136345 4.661053 21 C 5.958773 3.844345 6.111223 4.205504 1.342007 22 C 1.711966 6.009105 10.154422 5.140240 5.872861 23 C 7.497862 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641946 11.141431 5.201264 6.619957 25 C 7.072222 5.396383 6.623932 4.017220 2.090271 26 C 4.702261 8.717113 12.437607 6.550909 7.703113 27 C 4.977247 8.088752 11.096381 4.950368 6.757572 28 C 6.077372 9.996807 13.545227 7.479412 8.732900 29 C 6.294724 9.451926 12.319169 6.119399 7.907806 30 C 6.767010 10.332605 13.496812 7.298356 8.829258 31 C 8.191563 11.724184 14.757905 8.525148 10.069780 32 H 2.767124 2.330293 6.076764 3.305078 4.107622 33 H 3.270264 3.895954 7.443228 2.597011 2.072897 34 H 3.416077 2.314083 6.347149 3.356093 2.059650 35 H 4.385226 4.943758 6.933974 2.538188 5.198795 36 H 4.784492 3.887812 5.443679 3.110901 5.176053 37 H 3.821734 4.585053 7.064810 3.852007 5.940642 38 H 5.207862 4.606869 6.389995 0.977358 2.436844 39 H 6.469663 4.494333 4.497723 2.325242 3.851212 40 H 6.938360 2.570340 2.609920 5.841463 5.229210 41 H 8.360995 5.195092 2.599159 4.755766 5.453667 42 H 5.866371 3.475896 6.139638 4.881689 2.131596 43 H 2.446067 6.819539 11.113695 6.185808 6.699389 44 H 8.005354 6.397226 7.120126 4.610694 3.131567 45 H 4.432915 8.676856 12.666670 7.031646 7.907687 46 H 4.909961 7.485563 10.183964 4.052637 6.152651 47 H 6.775317 10.844848 14.532396 8.508111 9.612504 48 H 7.118628 9.940266 12.447218 6.291044 8.248479 6 7 8 9 10 6 N 0.000000 7 N 5.089767 0.000000 8 N 6.962305 2.254271 0.000000 9 N 7.613657 10.720106 12.707084 0.000000 10 C 3.236115 2.974499 4.501571 10.399939 0.000000 11 C 2.497268 4.452080 5.944639 10.054085 1.562109 12 C 3.588691 2.428991 3.609082 10.455320 1.547260 13 C 4.676352 3.424753 4.416833 11.842295 1.535094 14 C 3.025953 5.383632 7.030083 10.099351 2.553951 15 C 1.299056 4.887192 6.495510 8.873633 2.558866 16 C 5.525423 4.317839 4.703353 12.940526 2.577666 17 C 5.504853 3.703321 4.731743 12.237688 2.548779 18 C 1.377625 5.989775 7.754692 6.865810 4.444788 19 C 6.855858 5.240325 5.256026 14.237163 3.867889 20 C 6.839913 4.732892 5.278789 13.590720 3.844864 21 C 6.058801 2.198944 1.324499 12.298817 3.606749 22 C 2.315191 6.470871 7.940541 7.774516 4.816366 23 C 7.399912 5.388164 5.502554 14.509892 4.332982 24 C 2.454883 6.711297 8.606235 5.395748 5.557897 25 C 6.398726 1.323689 1.353553 11.755335 4.127487 26 C 3.746161 7.843339 9.619997 4.833160 6.829794 27 C 2.830906 6.581779 8.659848 4.833696 5.643404 28 C 4.880749 8.714186 10.557417 3.511202 7.934418 29 C 4.216565 7.593165 9.686704 3.511404 6.934848 30 C 5.074062 8.606708 10.592787 2.591969 7.985352 31 C 6.468612 9.742952 11.734403 1.163411 9.304341 32 H 3.329294 4.966596 6.102446 10.940509 2.143367 33 H 2.969601 2.734580 4.159820 9.483061 2.160987 34 H 4.073806 3.303558 3.919815 11.139340 2.194416 35 H 2.799435 5.293515 7.178722 9.319631 2.834082 36 H 4.064420 5.510554 6.986974 11.066626 2.768378 37 H 3.256811 6.387290 7.988641 10.134014 3.502403 38 H 3.793485 1.917584 4.052118 9.746483 1.934177 39 H 5.279789 3.545460 4.959680 11.539049 2.710647 40 H 7.586654 6.078347 5.814871 15.074838 4.730523 41 H 7.581829 5.306063 5.861906 14.000980 4.714302 42 H 6.412367 3.228129 2.153226 12.904735 4.016951 43 H 3.359316 7.332641 8.684119 7.746324 5.836284 44 H 7.099967 2.103223 2.150471 11.915422 4.961060 45 H 4.111233 8.212524 9.824410 5.633536 7.107007 46 H 2.449647 5.895753 8.055613 5.652301 4.884105 47 H 5.847289 9.635832 11.396547 3.494430 8.904186 48 H 4.844802 7.772598 9.929898 3.495001 7.274346 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157683 3.105508 1.395984 3.814835 4.491106 17 C 3.574820 3.638272 1.397084 3.634971 4.922863 18 C 3.676253 4.457497 5.915105 4.280830 2.221027 19 C 4.438875 4.407600 2.451923 4.834522 5.829652 20 C 4.749215 4.804647 2.442783 4.687745 6.175916 21 C 4.910040 2.533988 3.634465 6.129085 5.439310 22 C 3.914220 4.585998 6.197344 4.757945 2.438770 23 C 5.074129 5.089101 2.797995 5.178462 6.532462 24 C 4.942932 5.584279 7.054909 5.333700 3.585189 25 C 5.644458 3.479007 4.239413 6.575182 6.147391 26 C 6.174396 6.688612 8.337748 6.626548 4.732203 27 C 5.224118 5.879842 7.088059 5.358370 4.123978 28 C 7.366482 7.826622 9.445924 7.698521 5.979959 29 C 6.587030 7.145064 8.358311 6.633191 5.509674 30 C 7.549177 8.031786 9.460652 7.706553 6.310352 31 C 8.923596 9.356348 10.761264 9.011711 7.720726 32 H 1.094140 2.814853 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150203 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133912 35 H 2.167550 4.191156 3.542745 1.090972 2.748348 36 H 2.172170 4.239804 2.696162 1.092973 3.443070 37 H 2.164153 4.703090 4.011676 1.093112 2.718952 38 H 3.222966 2.410524 2.732879 3.787452 3.751568 39 H 3.767041 3.870679 2.131130 3.654324 4.951821 40 H 5.147834 5.092879 3.427757 5.607731 6.468714 41 H 5.633870 5.711213 3.427796 5.397231 7.034109 42 H 5.103304 2.873507 3.943814 6.408261 5.626386 43 H 4.947948 5.465521 7.199439 5.796883 3.498536 44 H 6.490812 4.462057 5.036967 7.289593 6.982590 45 H 6.362582 6.833643 8.594200 6.948825 4.863916 46 H 4.571324 5.317942 6.258484 4.576869 3.717023 47 H 8.305936 8.710373 10.422267 8.681993 6.876317 48 H 7.049437 7.600315 8.618008 6.949381 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648153 6.826298 0.000000 19 C 1.385343 2.783685 8.007249 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782369 4.309045 6.828269 4.544219 4.997714 22 C 6.662789 7.301170 1.373794 8.015700 8.567354 23 C 2.368734 2.386257 8.655556 1.387120 1.386284 24 C 7.925623 7.810051 1.470282 9.276378 9.178206 25 C 4.912535 4.341974 7.251132 5.585458 5.076437 26 C 9.126991 9.158033 2.511219 10.493978 10.524764 27 C 8.142674 7.608429 2.482822 9.441247 8.976470 28 C 10.326762 10.156545 3.780605 11.685636 11.535620 29 C 9.464201 8.777873 3.762844 10.745983 10.135740 30 C 10.483980 9.992000 4.273870 11.806142 11.364954 31 C 11.830748 11.211229 5.702409 13.138378 12.574326 32 H 2.737853 3.859109 4.307596 3.969870 4.826644 33 H 4.140044 4.492533 3.632640 5.471896 5.749117 34 H 2.893291 4.121992 4.799235 4.169379 5.116496 35 H 4.550607 3.846179 4.098476 5.568719 4.994161 36 H 3.347448 3.009945 5.347787 4.129450 3.849081 37 H 4.527763 4.636981 4.296858 5.489773 5.580048 38 H 4.022890 2.899623 4.939123 5.077610 4.220348 39 H 3.352806 1.084095 6.620286 3.867722 2.148174 40 H 2.152978 3.867071 8.657555 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715682 4.803226 7.103202 4.406090 5.371585 43 H 7.581585 8.340986 2.220599 8.923552 9.593705 44 H 5.798802 4.892125 7.953619 6.368395 5.533184 45 H 9.239602 9.540140 2.745860 10.611006 10.882760 46 H 7.393694 6.663158 2.671016 8.644907 8.016476 47 H 11.250669 11.179912 4.655730 12.619304 12.558663 48 H 9.812837 8.870177 4.630148 11.038687 10.193156 21 22 23 24 25 21 C 0.000000 22 C 6.876651 0.000000 23 C 5.078186 8.854899 0.000000 24 C 7.824592 2.538564 9.812298 0.000000 25 C 2.091044 7.662739 5.632867 7.947966 0.000000 26 C 8.829343 3.025448 11.106015 1.403794 9.023698 27 C 8.036904 3.778161 9.784891 1.403225 7.812257 28 C 9.876164 4.409442 12.213773 2.425971 9.857475 29 C 9.171701 4.960038 11.020405 2.426864 8.756770 30 C 10.036685 5.219096 12.180709 2.803780 9.740276 31 C 11.265888 6.624002 13.452538 4.232337 10.820528 32 H 4.950259 4.211220 4.844610 5.688424 6.038153 33 H 3.198082 3.824758 6.131997 4.665084 3.871317 34 H 2.646750 4.615207 5.107986 6.066483 4.137748 35 H 6.410846 4.871566 5.727248 4.901597 6.527969 36 H 6.153632 5.781595 4.315875 6.398566 6.582420 37 H 7.009738 4.634224 5.932769 5.355338 7.593267 38 H 3.677089 5.671035 5.124260 5.635894 3.138828 39 H 4.687617 7.285939 3.372894 7.435121 4.276389 40 H 5.058650 8.515409 2.162745 9.990323 6.336678 41 H 5.779243 9.439998 2.145544 9.850808 5.539165 42 H 1.081145 6.945181 5.176067 8.214211 3.150664 43 H 7.614908 1.080595 9.826306 2.948789 8.471261 44 H 3.136799 8.480331 6.223307 8.509480 1.081494 45 H 8.945757 2.727639 11.342258 2.165853 9.366063 46 H 7.472858 4.044678 8.889763 2.147375 7.148103 47 H 10.704962 5.068019 13.198544 3.408811 10.744957 48 H 9.528093 5.902219 11.180898 3.410001 8.893793 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141344 8.078520 7.520930 8.394569 33 H 5.708432 5.023788 6.822061 6.258369 7.064862 34 H 7.066107 6.560758 8.293976 7.866621 8.653645 35 H 6.255872 4.668972 7.193458 5.858923 7.028329 36 H 7.707191 6.350280 8.764376 7.592827 8.719453 37 H 6.542141 5.514562 7.633488 6.769533 7.737446 38 H 6.934628 5.331860 7.797810 6.407247 7.572438 39 H 8.812572 7.055143 9.703358 8.132266 9.405402 40 H 11.149423 10.262830 12.389799 11.595009 12.599708 41 H 11.223666 9.517521 12.161543 10.599237 11.882330 42 H 9.151762 8.583997 10.278332 9.774481 10.567594 43 H 2.916965 4.325222 4.253995 5.325393 5.300530 44 H 9.582578 8.226144 10.304262 9.050283 10.063755 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872975 2.146667 3.397595 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384813 3.251648 0.000000 34 H 10.016969 2.606219 1.778850 0.000000 35 H 8.269230 3.059450 4.266822 4.749618 0.000000 36 H 9.998134 2.496746 4.716832 4.526855 1.776020 37 H 9.044979 2.473780 4.854941 4.877592 1.774120 38 H 8.742515 4.034330 2.601248 3.460971 3.493048 39 H 10.555997 4.319701 4.530221 4.581097 3.546428 40 H 13.958619 4.494196 6.149632 4.650788 6.437659 41 H 13.028856 5.806660 6.602041 6.115929 5.556293 42 H 11.842592 4.914953 3.580113 2.546624 6.846560 43 H 6.634817 5.143027 4.667064 5.398031 5.927129 44 H 11.047522 6.969087 4.766396 5.189974 7.122487 45 H 4.580812 6.844865 5.865822 7.050638 6.737496 46 H 4.596481 5.573977 4.588251 6.089821 3.781719 47 H 2.676233 8.956402 7.684930 9.113098 8.222561 48 H 2.676185 8.049024 6.780416 8.413844 6.059038 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990472 4.822311 0.000000 39 H 3.172065 4.712610 2.411789 0.000000 40 H 4.930480 6.132243 6.056359 4.951074 0.000000 41 H 4.521868 6.288925 4.768181 2.498500 4.300607 42 H 6.420137 7.187043 4.508410 5.357725 4.702286 43 H 6.815462 5.592503 6.667487 8.347233 9.355082 44 H 7.266484 8.339002 3.662843 4.660631 7.154876 45 H 8.032709 6.783875 7.431860 9.306690 11.177755 46 H 5.499919 4.866859 4.470448 6.054679 9.518189 47 H 9.758764 8.563486 8.810082 10.753453 13.285541 48 H 7.825619 7.159749 6.524795 8.119470 11.945117 41 42 43 44 45 41 H 0.000000 42 H 6.242879 0.000000 43 H 10.485525 7.610373 0.000000 44 H 5.806685 4.167878 9.291123 0.000000 45 H 11.654233 9.146069 2.249345 10.006625 0.000000 46 H 8.509555 8.080290 4.798977 7.538851 4.298494 47 H 13.206990 11.060103 4.700281 11.197226 2.451451 48 H 10.551846 10.217368 6.348167 9.072737 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741426 0.0622863 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2522147084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1151. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3100 391. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1151. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3528 232. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000414 -0.000003148 -0.000002010 2 9 0.000000327 -0.000002306 -0.000000732 3 9 -0.000000129 0.000001438 -0.000000228 4 8 -0.000000214 0.000001531 0.000000630 5 7 -0.000000002 -0.000000881 0.000002890 6 7 0.000000147 -0.000000163 -0.000001302 7 7 -0.000000116 0.000000400 0.000003724 8 7 -0.000000005 -0.000001165 0.000005273 9 7 -0.000000350 0.000002365 0.000000029 10 6 0.000000019 0.000000077 0.000000032 11 6 0.000000145 -0.000000417 -0.000001732 12 6 0.000000117 -0.000001374 0.000001309 13 6 0.000000011 0.000000420 0.000000064 14 6 -0.000000041 0.000001090 -0.000002823 15 6 0.000000157 -0.000001065 -0.000001655 16 6 0.000000111 -0.000000792 -0.000000448 17 6 -0.000000286 0.000002022 0.000000273 18 6 0.000000268 -0.000001240 -0.000001504 19 6 -0.000000005 -0.000000466 -0.000000594 20 6 -0.000000283 0.000002348 0.000000277 21 6 -0.000000018 -0.000001871 0.000003869 22 6 0.000000364 -0.000002772 -0.000001874 23 6 -0.000000127 0.000001079 -0.000000106 24 6 0.000000069 -0.000000437 -0.000001204 25 6 -0.000000219 0.000000185 0.000005112 26 6 0.000000168 -0.000001348 -0.000001285 27 6 -0.000000136 0.000001153 -0.000000618 28 6 0.000000105 -0.000000679 -0.000000875 29 6 -0.000000382 0.000001940 -0.000000494 30 6 -0.000000191 0.000000988 -0.000000449 31 6 0.000000130 0.000001927 -0.000000408 32 1 0.000000204 -0.000001341 -0.000002114 33 1 0.000000135 -0.000001501 0.000001422 34 1 0.000000244 -0.000002517 0.000000911 35 1 -0.000000159 0.000002078 -0.000002436 36 1 -0.000000101 0.000001571 -0.000002924 37 1 0.000000069 0.000000711 -0.000004102 38 1 -0.000000247 0.000001544 0.000001791 39 1 -0.000000380 0.000002958 0.000000647 40 1 0.000000219 -0.000001442 -0.000000840 41 1 -0.000000432 0.000003580 0.000000541 42 1 0.000000221 -0.000003040 0.000003440 43 1 0.000000466 -0.000003809 -0.000002066 44 1 -0.000000358 0.000001190 0.000006075 45 1 0.000000377 -0.000002650 -0.000001621 46 1 -0.000000201 0.000001917 -0.000000652 47 1 0.000000241 -0.000001339 -0.000001074 48 1 -0.000000347 0.000003250 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001642 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 0.000000043 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= 3.64D-12 DEPred=-8.91D-12 R=-4.08D-01 Trust test=-4.08D-01 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-3.73333865D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53286 0.46714 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 0.00000 -0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 0.00000 -0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 -0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 -0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 0.00000 2.06763 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 -0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 -0.00000 0.00000 2.04852 R47 2.65181 0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 -0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 -0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 0.00000 -0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 0.00000 1.90526 A27 2.14809 -0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89931 0.00000 -0.00000 0.00000 -0.00000 1.89931 A34 1.89615 0.00000 -0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 -0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 0.00000 -0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 0.00000 2.20549 A48 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 0.00000 -0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 -0.00000 0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 -0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 -0.00000 0.00711 D2 3.12094 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 -0.00000 0.00000 3.14047 D5 -2.80481 -0.00000 -0.00000 0.00000 -0.00000 -2.80481 D6 -0.72556 -0.00000 -0.00000 0.00000 -0.00000 -0.72556 D7 1.39687 0.00000 -0.00000 0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 -0.00000 -0.00000 -3.11946 D13 2.12778 -0.00000 -0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 -0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 -0.00000 -0.00000 -3.13712 D24 0.00594 0.00000 0.00000 -0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00000 -0.00000 -0.00001 -0.92454 D31 1.24660 -0.00000 -0.00000 -0.00000 -0.00001 1.24659 D32 -2.98885 -0.00000 -0.00000 -0.00000 -0.00001 -2.98885 D33 -2.99464 -0.00000 -0.00000 -0.00000 -0.00001 -2.99464 D34 -0.82350 -0.00000 -0.00000 -0.00000 -0.00001 -0.82351 D35 1.22424 -0.00000 -0.00000 -0.00000 -0.00001 1.22423 D36 1.17167 -0.00000 -0.00000 -0.00000 -0.00001 1.17166 D37 -2.94038 -0.00000 -0.00000 -0.00000 -0.00001 -2.94039 D38 -0.89264 -0.00000 -0.00000 -0.00000 -0.00001 -0.89265 D39 1.15748 -0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98933 -0.00000 -0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 0.00000 -0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 -0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 -0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 -0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.92718 -0.00000 -0.00001 -0.00001 -0.00001 1.92717 D64 -1.24575 -0.00000 -0.00001 -0.00001 -0.00001 -1.24576 D65 -2.17267 -0.00000 -0.00001 -0.00001 -0.00001 -2.17268 D66 0.93759 -0.00000 -0.00001 -0.00001 -0.00001 0.93758 D67 -0.11052 -0.00000 -0.00001 -0.00001 -0.00001 -0.11053 D68 2.99974 -0.00000 -0.00001 -0.00001 -0.00001 2.99972 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 -0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14053 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12055 0.00000 -0.00000 0.00001 0.00000 -3.12055 D90 0.02136 -0.00000 -0.00000 0.00001 0.00000 0.02136 D91 0.01992 -0.00000 -0.00000 0.00001 0.00000 0.01992 D92 -3.12135 -0.00000 -0.00000 0.00000 0.00000 -3.12135 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 0.00000 -0.00000 0.00000 0.00000 3.14086 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 -0.00000 0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 -0.00000 -0.00000 -0.00000 0.00198 D103 0.00026 -0.00000 0.00000 -0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 D108 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 -0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13989 -0.00000 -0.00000 -0.00000 -0.00000 3.13989 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 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 0.000021 0.000004 NO Predicted change in Energy=-9.129921D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713763 2.562428 2 9 0 -3.569251 -1.143975 1.731342 3 9 0 -7.010166 -1.112401 -1.439016 4 8 0 -0.873667 0.291288 -1.258006 5 7 0 -2.131482 2.040655 0.731710 6 7 0 1.550475 -1.017441 0.229468 7 7 0 -1.824210 2.743514 -0.380939 8 7 0 -3.485763 3.761315 0.752667 9 7 0 8.661951 0.927506 -1.671022 10 6 0 -1.561458 -0.209431 -0.138597 11 6 0 -0.886583 -1.561864 0.255933 12 6 0 -1.438710 0.801552 1.026247 13 6 0 -3.038261 -0.457411 -0.476344 14 6 0 -0.805186 -2.513028 -0.941189 15 6 0 0.478585 -1.382885 0.865904 16 6 0 -3.968997 -0.908069 0.461423 17 6 0 -3.519362 -0.241657 -1.770112 18 6 0 2.652347 -0.968146 1.054876 19 6 0 -5.304110 -1.135620 0.170096 20 6 0 -4.850926 -0.455905 -2.113852 21 6 0 -3.122982 2.659220 1.391472 22 6 0 2.404350 -1.315393 2.360719 23 6 0 -5.722295 -0.899866 -1.131305 24 6 0 3.949170 -0.565484 0.491100 25 6 0 -2.666664 3.762967 -0.324913 26 6 0 5.113453 -0.519650 1.274032 27 6 0 4.035003 -0.215465 -0.865057 28 6 0 6.325592 -0.136955 0.724158 29 6 0 5.242189 0.168846 -1.426850 30 6 0 6.397484 0.210512 -0.633520 31 6 0 7.645532 0.605673 -1.205361 32 1 0 -1.526738 -2.011916 1.020653 33 1 0 -0.380807 1.026759 1.183434 34 1 0 -1.859973 0.400824 1.948014 35 1 0 -0.152246 -2.099640 -1.711253 36 1 0 -1.796752 -2.677381 -1.370578 37 1 0 -0.403606 -3.479040 -0.624252 38 1 0 -1.072809 1.246478 -1.314434 39 1 0 -2.815686 0.097159 -2.521981 40 1 0 -5.988982 -1.484037 0.933904 41 1 0 -5.210744 -0.284917 -3.122162 42 1 0 -3.536314 2.282133 2.316587 43 1 0 3.087458 -1.360497 3.196791 44 1 0 -2.681058 4.529544 -1.087659 45 1 0 5.079860 -0.785863 2.325191 46 1 0 3.137099 -0.249225 -1.471485 47 1 0 7.218664 -0.105692 1.339038 48 1 0 5.296526 0.437491 -2.476522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753221 4.678896 0.000000 4 O 4.610594 4.273448 6.297597 0.000000 5 N 5.075391 3.634325 6.201240 2.932807 0.000000 6 N 2.562361 5.336968 8.722238 3.130786 4.812588 7 N 5.930071 4.755993 6.548415 2.772398 1.351449 8 N 7.155930 5.002665 6.401406 4.786120 2.189792 9 N 9.352613 12.863492 15.806021 9.565740 11.113524 10 C 3.861216 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392979 3.841130 12 C 3.672099 2.970091 6.386067 2.407791 1.449849 13 C 5.017562 2.372172 4.139056 2.420126 2.919242 14 C 3.916359 4.081272 6.380546 2.822986 5.029283 15 C 1.749924 4.146208 7.840103 3.023646 4.307097 16 C 5.229513 1.352089 3.591953 3.738444 3.484895 17 C 6.259352 3.616193 3.612967 2.746996 3.659819 18 C 2.537978 6.260735 9.980204 4.400952 5.660596 19 C 6.536792 2.333944 2.345295 4.868713 4.524346 20 C 7.405307 4.111162 2.355570 4.136345 4.661052 21 C 5.958762 3.844341 6.111218 4.205503 1.342007 22 C 1.711966 6.009111 10.154423 5.140233 5.872862 23 C 7.497864 3.590255 1.341071 4.994406 5.001142 24 C 3.979085 7.641957 11.141432 5.201268 6.619984 25 C 7.072209 5.396382 6.623930 4.017220 2.090271 26 C 4.702261 8.717125 12.437610 6.550912 7.703140 27 C 4.977248 8.088763 11.096381 4.950378 6.757608 28 C 6.077373 9.996821 13.545230 7.479418 8.732934 29 C 6.294724 9.451939 12.319170 6.119412 7.907849 30 C 6.767010 10.332619 13.496815 7.298366 8.829300 31 C 8.191564 11.724199 14.757908 8.525161 10.069827 32 H 2.767126 2.330291 6.076766 3.305078 4.107619 33 H 3.270249 3.895955 7.443228 2.597010 2.072897 34 H 3.416068 2.314084 6.347150 3.356093 2.059650 35 H 4.385232 4.943752 6.933962 2.538191 5.198796 36 H 4.784497 3.887801 5.443669 3.110909 5.176053 37 H 3.821744 4.585047 7.064804 3.852010 5.940642 38 H 5.207850 4.606869 6.389995 0.977358 2.436844 39 H 6.469659 4.494334 4.497723 2.325243 3.851210 40 H 6.938364 2.570340 2.609920 5.841463 5.229211 41 H 8.360994 5.195092 2.599159 4.755767 5.453665 42 H 5.866362 3.475891 6.139631 4.881687 2.131596 43 H 2.446067 6.819545 11.113697 6.185800 6.699387 44 H 8.005340 6.397224 7.120124 4.610694 3.131567 45 H 4.432915 8.676867 12.666673 7.031646 7.907707 46 H 4.909961 7.485573 10.183963 4.052650 6.152687 47 H 6.775318 10.844862 14.532400 8.508117 9.612537 48 H 7.118628 9.940279 12.447218 6.291060 8.248526 6 7 8 9 10 6 N 0.000000 7 N 5.089782 0.000000 8 N 6.962323 2.254271 0.000000 9 N 7.613657 10.720158 12.707152 0.000000 10 C 3.236121 2.974500 4.501569 10.399954 0.000000 11 C 2.497268 4.452081 5.944638 10.054085 1.562109 12 C 3.588707 2.428991 3.609082 10.455357 1.547260 13 C 4.676355 3.424753 4.416829 11.842306 1.535094 14 C 3.025947 5.383635 7.030080 10.099337 2.553951 15 C 1.299056 4.887193 6.495512 8.873634 2.558866 16 C 5.525426 4.317840 4.703349 12.940538 2.577666 17 C 5.504854 3.703321 4.731736 12.237694 2.548779 18 C 1.377625 5.989787 7.754710 6.865811 4.444793 19 C 6.855861 5.240326 5.256021 14.237172 3.867888 20 C 6.839913 4.732892 5.278782 13.590724 3.844864 21 C 6.058820 2.198944 1.324499 12.298877 3.606747 22 C 2.315191 6.470869 7.940544 7.774516 4.816365 23 C 7.399912 5.388165 5.502548 14.509897 4.332982 24 C 2.454884 6.711322 8.606267 5.395748 5.557905 25 C 6.398743 1.323689 1.353553 11.755398 4.127486 26 C 3.746161 7.843363 9.620032 4.833161 6.829802 27 C 2.830906 6.581816 8.659892 4.833696 5.643417 28 C 4.880749 8.714219 10.557462 3.511203 7.934428 29 C 4.216565 7.593210 9.686758 3.511404 6.934862 30 C 5.074063 8.606750 10.592841 2.591969 7.985365 31 C 6.468613 9.743000 11.734465 1.163411 9.304356 32 H 3.329294 4.966594 6.102441 10.940508 2.143366 33 H 2.969622 2.734579 4.159821 9.483104 2.160987 34 H 4.073822 3.303558 3.919815 11.139376 2.194416 35 H 2.799430 5.293518 7.178720 9.319619 2.834081 36 H 4.064416 5.510557 6.986969 11.066614 2.768379 37 H 3.256799 6.387292 7.988638 10.133988 3.502403 38 H 3.793492 1.917585 4.052118 9.746510 1.934177 39 H 5.279789 3.545459 4.959674 11.539054 2.710647 40 H 7.586656 6.078348 5.814867 15.074847 4.730523 41 H 7.581827 5.306063 5.861898 14.000980 4.714302 42 H 6.412385 3.228129 2.153226 12.904794 4.016948 43 H 3.359316 7.332635 8.684120 7.746324 5.836281 44 H 7.099982 2.103223 2.150471 11.915488 4.961059 45 H 4.111233 8.212541 9.824437 5.633537 7.107012 46 H 2.449647 5.895792 8.055655 5.652301 4.884118 47 H 5.847289 9.635863 11.396593 3.494430 8.904196 48 H 4.844802 7.772650 9.929958 3.495001 7.274362 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531156 3.906226 3.070548 0.000000 15 C 1.505916 2.910927 3.876382 2.488147 0.000000 16 C 3.157681 3.105508 1.395984 3.814828 4.491107 17 C 3.574820 3.638272 1.397084 3.634969 4.922862 18 C 3.676253 4.457511 5.915108 4.280826 2.221027 19 C 4.438873 4.407601 2.451923 4.834514 5.829653 20 C 4.749215 4.804647 2.442783 4.687740 6.175915 21 C 4.910039 2.533987 3.634460 6.129081 5.439313 22 C 3.914219 4.585999 6.197344 4.757946 2.438770 23 C 5.074128 5.089101 2.797995 5.178455 6.532462 24 C 4.942932 5.584302 7.054914 5.333692 3.585189 25 C 5.644457 3.479006 4.239411 6.575182 6.147393 26 C 6.174396 6.688634 8.337753 6.626541 4.732203 27 C 5.224118 5.879871 7.088066 5.358359 4.123978 28 C 7.366482 7.826649 9.445932 7.698512 5.979960 29 C 6.587030 7.145097 8.358320 6.633179 5.509674 30 C 7.549177 8.031818 9.460661 7.706542 6.310352 31 C 8.923597 9.356383 10.761275 9.011699 7.720727 32 H 1.094141 2.814850 2.634803 2.149553 2.107356 33 H 2.795896 1.092971 3.466941 4.150206 2.577938 34 H 2.768170 1.089816 2.828858 4.236815 3.133917 35 H 2.167550 4.191158 3.542739 1.090972 2.748348 36 H 2.172171 4.239804 2.696158 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787455 3.751566 39 H 3.767042 3.870679 2.131130 3.654325 4.951820 40 H 5.147832 5.092879 3.427757 5.607721 6.468716 41 H 5.633870 5.711212 3.427796 5.397227 7.034107 42 H 5.103301 2.873507 3.943808 6.408256 5.626389 43 H 4.947948 5.465520 7.199438 5.796885 3.498535 44 H 6.490812 4.462057 5.036965 7.289594 6.982591 45 H 6.362581 6.833659 8.594205 6.948820 4.863916 46 H 4.571324 5.317972 6.258491 4.576858 3.717024 47 H 8.305936 8.710399 10.422275 8.681985 6.876317 48 H 7.049437 7.600351 8.618017 6.949367 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648158 6.826298 0.000000 19 C 1.385344 2.783685 8.007253 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782365 4.309039 6.828288 4.544215 4.997708 22 C 6.662792 7.301168 1.373794 8.015704 8.567353 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925630 7.810053 1.470282 9.276383 9.178206 25 C 4.912533 4.341970 7.251147 5.585456 5.076434 26 C 9.126999 9.158035 2.511219 10.493985 10.524765 27 C 8.142681 7.608432 2.482822 9.441252 8.976470 28 C 10.326771 10.156548 3.780605 11.685644 11.535622 29 C 9.464210 8.777877 3.762844 10.745990 10.135741 30 C 10.483990 9.992004 4.273870 11.806150 11.364956 31 C 11.830759 11.211234 5.702409 13.138387 12.574329 32 H 2.737854 3.859112 4.307596 3.969871 4.826647 33 H 4.140044 4.492532 3.632657 5.471896 5.749117 34 H 2.893292 4.121992 4.799250 4.169380 5.116497 35 H 4.550599 3.846172 4.098474 5.568708 4.994151 36 H 3.347438 3.009945 5.347784 4.129439 3.849077 37 H 4.527758 4.636980 4.296849 5.489767 5.580046 38 H 4.022890 2.899623 4.939127 5.077611 4.220349 39 H 3.352806 1.084095 6.620285 3.867723 2.148173 40 H 2.152978 3.867071 8.657560 1.083442 3.411898 41 H 3.843479 2.165798 8.929874 3.401673 1.084156 42 H 3.715675 4.803219 7.103222 4.406083 5.371578 43 H 7.581589 8.340983 2.220599 8.923556 9.593704 44 H 5.798800 4.892121 7.953633 6.368394 5.533181 45 H 9.239609 9.540141 2.745859 10.611013 10.882761 46 H 7.393700 6.663161 2.671016 8.644911 8.016476 47 H 11.250679 11.179915 4.655730 12.619312 12.558666 48 H 9.812847 8.870183 4.630148 11.038693 10.193157 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078181 8.854900 0.000000 24 C 7.824623 2.538564 9.812300 0.000000 25 C 2.091044 7.662738 5.632864 7.947995 0.000000 26 C 8.829376 3.025448 11.106018 1.403795 9.023728 27 C 8.036945 3.778161 9.784893 1.403225 7.812299 28 C 9.876207 4.409442 12.213777 2.425971 9.857516 29 C 9.171750 4.960038 11.020408 2.426864 8.756822 30 C 10.036735 5.219096 12.180713 2.803780 9.740326 31 C 11.265944 6.624002 13.452543 4.232337 10.820586 32 H 4.950253 4.211221 4.844613 5.688424 6.038150 33 H 3.198083 3.824759 6.131997 4.665112 3.871317 34 H 2.646750 4.615212 5.107987 6.066505 4.137748 35 H 6.410844 4.871569 5.727237 4.901591 6.527970 36 H 6.153627 5.781596 4.315866 6.398560 6.582420 37 H 7.009735 4.634225 5.932764 5.355322 7.593267 38 H 3.677088 5.671029 5.124261 5.635905 3.138829 39 H 4.687612 7.285935 3.372894 7.435121 4.276384 40 H 5.058646 8.515414 2.162745 9.990329 6.336677 41 H 5.779237 9.439996 2.145544 9.850807 5.539161 42 H 1.081145 6.945188 5.176059 8.214244 3.150664 43 H 7.614911 1.080595 9.826308 2.948789 8.471258 44 H 3.136799 8.480330 6.223304 8.509508 1.081494 45 H 8.945784 2.727639 11.342262 2.165852 9.366085 46 H 7.472897 4.044678 8.889764 2.147375 7.148145 47 H 10.705005 5.068020 13.198549 3.408812 10.744997 48 H 9.528147 5.902219 11.180901 3.410001 8.893852 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718333 2.452913 2.452739 1.428558 32 H 6.810522 6.141344 8.078519 7.520929 8.394568 33 H 5.708458 5.023824 6.822093 6.258409 7.064900 34 H 7.066130 6.560786 8.294003 7.866652 8.653677 35 H 6.255867 4.668962 7.193451 5.858911 7.028319 36 H 7.707185 6.350271 8.764368 7.592817 8.719443 37 H 6.542126 5.514541 7.633469 6.769509 7.737423 38 H 6.934638 5.331881 7.797825 6.407271 7.572459 39 H 8.812572 7.055145 9.703360 8.132269 9.405405 40 H 11.149430 10.262836 12.389808 11.595015 12.599716 41 H 11.223665 9.517519 12.161542 10.599235 11.882329 42 H 9.151797 8.584037 10.278375 9.774529 10.567643 43 H 2.916965 4.325222 4.253995 5.325393 5.300530 44 H 9.582608 8.226186 10.304302 9.050337 10.063807 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146667 3.397595 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384854 3.251645 0.000000 34 H 10.017003 2.606215 1.778850 0.000000 35 H 8.269219 3.059450 4.266828 4.749619 0.000000 36 H 9.998123 2.496746 4.716835 4.526852 1.776020 37 H 9.044954 2.473781 4.854943 4.877591 1.774119 38 H 8.742539 4.034329 2.601247 3.460971 3.493051 39 H 10.556001 4.319704 4.530220 4.581097 3.546424 40 H 13.958628 4.494196 6.149633 4.650789 6.437648 41 H 13.028856 5.806663 6.602040 6.115929 5.556283 42 H 11.842648 4.914946 3.580115 2.546624 6.846557 43 H 6.634817 5.143027 4.667061 5.398033 5.927132 44 H 11.047583 6.969084 4.766396 5.189973 7.122488 45 H 4.580813 6.844864 5.865841 7.050657 6.737493 46 H 4.596481 5.573976 4.588289 6.089849 3.781707 47 H 2.676233 8.956401 7.684960 9.113125 8.222554 48 H 2.676185 8.049023 6.780459 8.413877 6.059025 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990478 4.822313 0.000000 39 H 3.172070 4.712612 2.411789 0.000000 40 H 4.930467 6.132235 6.056360 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498499 4.300607 42 H 6.420128 7.187038 4.508409 5.357720 4.702279 43 H 6.815464 5.592506 6.667479 8.347228 9.355088 44 H 7.266486 8.339002 3.662843 4.660627 7.154875 45 H 8.032704 6.783864 7.431864 9.306688 11.177763 46 H 5.499910 4.866837 4.470471 6.054682 9.518193 47 H 9.758756 8.563468 8.810096 10.753455 13.285551 48 H 7.825607 7.159723 6.524824 8.119475 11.945123 41 42 43 44 45 41 H 0.000000 42 H 6.242872 0.000000 43 H 10.485522 7.610379 0.000000 44 H 5.806681 4.167878 9.291118 0.000000 45 H 11.654232 9.146099 2.249345 10.006646 0.000000 46 H 8.509553 8.080328 4.798977 7.538894 4.298494 47 H 13.206990 11.060147 4.700281 11.197266 2.451451 48 H 10.551845 10.217419 6.348167 9.072799 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741430 0.0622861 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2515983493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 3440 3145. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 3386 3171. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000417 -0.000003139 -0.000002142 2 9 0.000000293 -0.000002301 -0.000000799 3 9 -0.000000185 0.000001429 -0.000000230 4 8 -0.000000197 0.000001466 0.000000586 5 7 0.000000014 -0.000000999 0.000002920 6 7 0.000000051 -0.000000236 -0.000001346 7 7 -0.000000196 0.000000342 0.000003759 8 7 -0.000000068 -0.000001070 0.000005243 9 7 -0.000000288 0.000002418 -0.000000004 10 6 -0.000000000 0.000000051 0.000000116 11 6 0.000000091 -0.000000339 -0.000001653 12 6 0.000000112 -0.000001344 0.000001311 13 6 -0.000000071 0.000000434 -0.000000070 14 6 -0.000000018 0.000001086 -0.000002871 15 6 0.000000210 -0.000001085 -0.000001636 16 6 0.000000124 -0.000000779 -0.000000355 17 6 -0.000000223 0.000001987 0.000000359 18 6 0.000000175 -0.000001204 -0.000001487 19 6 0.000000082 -0.000000470 -0.000000480 20 6 -0.000000306 0.000002353 0.000000255 21 6 0.000000111 -0.000001914 0.000003848 22 6 0.000000418 -0.000002830 -0.000001828 23 6 -0.000000106 0.000001129 -0.000000199 24 6 0.000000123 -0.000000457 -0.000001130 25 6 -0.000000203 0.000000246 0.000005125 26 6 0.000000212 -0.000001363 -0.000001273 27 6 -0.000000102 0.000001227 -0.000000775 28 6 0.000000092 -0.000000630 -0.000000984 29 6 -0.000000182 0.000001959 -0.000000414 30 6 -0.000000100 0.000001051 -0.000000580 31 6 -0.000000246 0.000001774 -0.000000229 32 1 0.000000243 -0.000001351 -0.000002136 33 1 0.000000114 -0.000001495 0.000001436 34 1 0.000000267 -0.000002500 0.000000871 35 1 -0.000000161 0.000002068 -0.000002436 36 1 -0.000000078 0.000001580 -0.000002910 37 1 0.000000060 0.000000728 -0.000004100 38 1 -0.000000244 0.000001550 0.000001801 39 1 -0.000000372 0.000002942 0.000000644 40 1 0.000000193 -0.000001437 -0.000000833 41 1 -0.000000445 0.000003580 0.000000523 42 1 0.000000230 -0.000003019 0.000003441 43 1 0.000000531 -0.000003818 -0.000001993 44 1 -0.000000361 0.000001202 0.000006060 45 1 0.000000385 -0.000002652 -0.000001590 46 1 -0.000000211 0.000001923 -0.000000641 47 1 0.000000199 -0.000001350 -0.000001061 48 1 -0.000000387 0.000003257 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006060 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000014 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= -2.59D-11 DEPred=-9.13D-12 R= 2.84D+00 Trust test= 2.84D+00 RLast= 4.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-4.58233570D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621611D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 -0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 -0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 -0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 -0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 -0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 -0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11946 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13712 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00001 0.00001 -0.92453 D31 1.24659 0.00000 0.00000 0.00001 0.00001 1.24660 D32 -2.98885 0.00000 0.00000 0.00001 0.00001 -2.98885 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82351 0.00000 0.00000 0.00001 0.00001 -0.82350 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22424 D36 1.17166 0.00000 0.00000 0.00001 0.00001 1.17167 D37 -2.94039 0.00000 0.00000 0.00001 0.00001 -2.94038 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89264 D39 1.15748 -0.00000 0.00000 -0.00000 -0.00000 1.15748 D40 -0.92715 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92717 0.00000 0.00000 0.00002 0.00002 1.92719 D64 -1.24576 0.00000 0.00000 0.00002 0.00002 -1.24574 D65 -2.17268 0.00000 0.00000 0.00002 0.00002 -2.17266 D66 0.93758 0.00000 0.00000 0.00002 0.00002 0.93760 D67 -0.11053 0.00000 0.00000 0.00002 0.00002 -0.11051 D68 2.99972 0.00000 0.00000 0.00002 0.00002 2.99974 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12055 -0.00000 0.00000 0.00002 0.00002 -3.12053 D90 0.02136 0.00000 0.00000 0.00002 0.00002 0.02138 D91 0.01992 0.00000 0.00000 0.00002 0.00002 0.01995 D92 -3.12135 0.00000 0.00000 0.00003 0.00003 -3.12132 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 0.00198 0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13989 0.00000 0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.956562D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713799 2.562423 2 9 0 -3.569247 -1.143958 1.731352 3 9 0 -7.010176 -1.112385 -1.438991 4 8 0 -0.873667 0.291263 -1.258021 5 7 0 -2.131459 2.040654 0.731689 6 7 0 1.550469 -1.017450 0.229471 7 7 0 -1.824188 2.743501 -0.380968 8 7 0 -3.485723 3.761328 0.752641 9 7 0 8.661929 0.927571 -1.671003 10 6 0 -1.561456 -0.209443 -0.138603 11 6 0 -0.886588 -1.561877 0.255933 12 6 0 -1.438696 0.801548 1.026232 13 6 0 -3.038262 -0.457416 -0.476342 14 6 0 -0.805195 -2.513048 -0.941184 15 6 0 0.478581 -1.382903 0.865904 16 6 0 -3.968997 -0.908059 0.461433 17 6 0 -3.519367 -0.241669 -1.770110 18 6 0 2.652343 -0.968162 1.054878 19 6 0 -5.304113 -1.135603 0.170114 20 6 0 -4.850934 -0.455911 -2.113842 21 6 0 -3.122949 2.659234 1.391453 22 6 0 2.404348 -1.315425 2.360717 23 6 0 -5.722302 -0.899857 -1.131287 24 6 0 3.949162 -0.565486 0.491105 25 6 0 -2.666631 3.762963 -0.324945 26 6 0 5.113452 -0.519682 1.274029 27 6 0 4.034985 -0.215421 -0.865041 28 6 0 6.325587 -0.136970 0.724159 29 6 0 5.242168 0.168907 -1.426830 30 6 0 6.397469 0.210544 -0.633507 31 6 0 7.645513 0.605723 -1.205345 32 1 0 -1.526746 -2.011922 1.020656 33 1 0 -0.380790 1.026747 1.183414 34 1 0 -1.859958 0.400830 1.948003 35 1 0 -0.152251 -2.099667 -1.711248 36 1 0 -1.796762 -2.677397 -1.370573 37 1 0 -0.403622 -3.479061 -0.624241 38 1 0 -1.072802 1.246453 -1.314454 39 1 0 -2.815692 0.097134 -2.521985 40 1 0 -5.988984 -1.484008 0.933928 41 1 0 -5.210755 -0.284929 -3.122152 42 1 0 -3.536277 2.282160 2.316574 43 1 0 3.087457 -1.360535 3.196788 44 1 0 -2.681023 4.529534 -1.087697 45 1 0 5.079867 -0.785933 2.325179 46 1 0 3.137076 -0.249159 -1.471462 47 1 0 7.218664 -0.105731 1.339032 48 1 0 5.296496 0.437588 -2.476494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610607 4.273448 6.297596 0.000000 5 N 5.075409 3.634325 6.201241 2.932807 0.000000 6 N 2.562361 5.336960 8.722237 3.130782 4.812569 7 N 5.930091 4.755992 6.548415 2.772397 1.351449 8 N 7.155948 5.002667 6.401414 4.786120 2.189792 9 N 9.352613 12.863472 15.806015 9.565722 11.113465 10 C 3.861225 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392979 3.841130 12 C 3.672116 2.970090 6.386068 2.407791 1.449849 13 C 5.017566 2.372172 4.139056 2.420126 2.919244 14 C 3.916351 4.081279 6.380553 2.822983 5.029282 15 C 1.749924 4.146204 7.840102 3.023650 4.307095 16 C 5.229514 1.352089 3.591953 3.738444 3.484896 17 C 6.259356 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260727 9.980203 4.400953 5.660581 19 C 6.536790 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958779 3.844344 6.111224 4.205504 1.342007 22 C 1.711966 6.009105 10.154422 5.140242 5.872865 23 C 7.497863 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641945 11.141430 5.201263 6.619955 25 C 7.072229 5.396383 6.623934 4.017220 2.090271 26 C 4.702262 8.717117 12.437610 6.550916 7.703129 27 C 4.977247 8.088744 11.096375 4.950356 6.757547 28 C 6.077373 9.996809 13.545229 7.479417 8.732910 29 C 6.294724 9.451918 12.319163 6.119387 7.907782 30 C 6.767010 10.332602 13.496810 7.298353 8.829251 31 C 8.191564 11.724180 14.757903 8.525144 10.069771 32 H 2.767124 2.330293 6.076762 3.305078 4.107622 33 H 3.270270 3.895954 7.443228 2.597011 2.072897 34 H 3.416083 2.314082 6.347149 3.356093 2.059650 35 H 4.385224 4.943758 6.933973 2.538188 5.198795 36 H 4.784490 3.887812 5.443678 3.110902 5.176054 37 H 3.821729 4.585053 7.064809 3.852007 5.940642 38 H 5.207866 4.606869 6.389995 0.977358 2.436844 39 H 6.469665 4.494333 4.497723 2.325242 3.851212 40 H 6.938360 2.570340 2.609920 5.841463 5.229211 41 H 8.360995 5.195092 2.599159 4.755767 5.453668 42 H 5.866377 3.475896 6.139639 4.881689 2.131596 43 H 2.446067 6.819539 11.113695 6.185810 6.699394 44 H 8.005360 6.397225 7.120128 4.610693 3.131567 45 H 4.432917 8.676865 12.666676 7.031659 7.907719 46 H 4.909960 7.485550 10.183955 4.052613 6.152607 47 H 6.775319 10.844854 14.532400 8.508120 9.612524 48 H 7.118627 9.940255 12.447209 6.291026 8.248441 6 7 8 9 10 6 N 0.000000 7 N 5.089764 0.000000 8 N 6.962302 2.254271 0.000000 9 N 7.613656 10.720095 12.707072 0.000000 10 C 3.236114 2.974499 4.501571 10.399935 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588689 2.428991 3.609082 10.455313 1.547260 13 C 4.676351 3.424754 4.416833 11.842291 1.535094 14 C 3.025955 5.383632 7.030083 10.099353 2.553951 15 C 1.299056 4.887192 6.495510 8.873633 2.558866 16 C 5.525421 4.317840 4.703354 12.940522 2.577666 17 C 5.504853 3.703322 4.731743 12.237685 2.548779 18 C 1.377625 5.989776 7.754693 6.865810 4.444789 19 C 6.855857 5.240326 5.256027 14.237160 3.867889 20 C 6.839913 4.732893 5.278791 13.590717 3.844864 21 C 6.058799 2.198944 1.324499 12.298806 3.606749 22 C 2.315191 6.470876 7.940546 7.774517 4.816368 23 C 7.399911 5.388166 5.502555 14.509889 4.332982 24 C 2.454883 6.711295 8.606233 5.395748 5.557896 25 C 6.398723 1.323689 1.353553 11.755322 4.127486 26 C 3.746161 7.843356 9.620016 4.833160 6.829800 27 C 2.830905 6.581751 8.659819 4.833696 5.643394 28 C 4.880749 8.714198 10.557430 3.511202 7.934422 29 C 4.216564 7.593138 9.686674 3.511404 6.934837 30 C 5.074062 8.606700 10.592778 2.591969 7.985349 31 C 6.468612 9.742942 11.734392 1.163411 9.304338 32 H 3.329294 4.966595 6.102446 10.940509 2.143366 33 H 2.969598 2.734580 4.159820 9.483053 2.160987 34 H 4.073804 3.303558 3.919815 11.139334 2.194416 35 H 2.799436 5.293514 7.178722 9.319633 2.834082 36 H 4.064421 5.510554 6.986974 11.066628 2.768378 37 H 3.256813 6.387290 7.988641 10.134019 3.502403 38 H 3.793483 1.917584 4.052118 9.746476 1.934177 39 H 5.279789 3.545460 4.959680 11.539046 2.710647 40 H 7.586652 6.078348 5.814872 15.074834 4.730523 41 H 7.581828 5.306064 5.861907 14.000977 4.714302 42 H 6.412364 3.228129 2.153226 12.904724 4.016951 43 H 3.359316 7.332646 8.684125 7.746325 5.836286 44 H 7.099964 2.103223 2.150471 11.915408 4.961059 45 H 4.111233 8.212558 9.824448 5.633536 7.107020 46 H 2.449646 5.895704 8.055564 5.652301 4.884086 47 H 5.847289 9.635854 11.396574 3.494430 8.904194 48 H 4.844801 7.772555 9.929850 3.495001 7.274331 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814835 4.491105 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457498 5.915105 4.280829 2.221027 19 C 4.438874 4.407601 2.451923 4.834522 5.829651 20 C 4.749215 4.804648 2.442783 4.687744 6.175916 21 C 4.910040 2.533988 3.634465 6.129085 5.439310 22 C 3.914219 4.586002 6.197345 4.757943 2.438770 23 C 5.074129 5.089101 2.797995 5.178461 6.532461 24 C 4.942932 5.584278 7.054908 5.333700 3.585189 25 C 5.644457 3.479007 4.239413 6.575181 6.147391 26 C 6.174396 6.688624 8.337752 6.626542 4.732203 27 C 5.224117 5.879823 7.088051 5.358379 4.123977 28 C 7.366482 7.826631 9.445927 7.698517 5.979959 29 C 6.587029 7.145046 8.358302 6.633199 5.509673 30 C 7.549176 8.031780 9.460649 7.706554 6.310352 31 C 8.923596 9.356341 10.761261 9.011713 7.720726 32 H 1.094140 2.814853 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150203 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133912 35 H 2.167550 4.191156 3.542745 1.090972 2.748348 36 H 2.172171 4.239804 2.696162 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222966 2.410525 2.732880 3.787452 3.751568 39 H 3.767040 3.870680 2.131130 3.654324 4.951822 40 H 5.147833 5.092879 3.427757 5.607730 6.468713 41 H 5.633869 5.711213 3.427796 5.397230 7.034109 42 H 5.103304 2.873507 3.943814 6.408261 5.626386 43 H 4.947948 5.465525 7.199440 5.796881 3.498536 44 H 6.490811 4.462057 5.036967 7.289592 6.982590 45 H 6.362582 6.833668 8.594210 6.948813 4.863917 46 H 4.571323 5.317908 6.258469 4.576887 3.717022 47 H 8.305936 8.710389 10.422274 8.681986 6.876317 48 H 7.049436 7.600287 8.617994 6.949394 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648152 6.826299 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782370 4.309045 6.828270 4.544220 4.997715 22 C 6.662789 7.301171 1.373794 8.015700 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925622 7.810050 1.470282 9.276377 9.178205 25 C 4.912535 4.341975 7.251133 5.585458 5.076439 26 C 9.126995 9.158037 2.511219 10.493982 10.524767 27 C 8.142666 7.608422 2.482822 9.441241 8.976463 28 C 10.326764 10.156548 3.780605 11.685639 11.535623 29 C 9.464193 8.777865 3.762844 10.745977 10.135733 30 C 10.483977 9.991997 4.273870 11.806140 11.364951 31 C 11.830745 11.211226 5.702409 13.138375 12.574323 32 H 2.737852 3.859108 4.307596 3.969869 4.826643 33 H 4.140044 4.492533 3.632640 5.471896 5.749118 34 H 2.893291 4.121992 4.799236 4.169379 5.116496 35 H 4.550607 3.846179 4.098476 5.568718 4.994160 36 H 3.347448 3.009945 5.347787 4.129450 3.849080 37 H 4.527763 4.636981 4.296857 5.489773 5.580047 38 H 4.022890 2.899623 4.939125 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867722 2.148174 40 H 2.152979 3.867071 8.657555 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715682 4.803226 7.103202 4.406091 5.371586 43 H 7.581586 8.340987 2.220599 8.923553 9.593705 44 H 5.798802 4.892125 7.953620 6.368396 5.533186 45 H 9.239611 9.540149 2.745860 10.611014 10.882767 46 H 7.393680 6.663144 2.671016 8.644896 8.016464 47 H 11.250674 11.179918 4.655730 12.619308 12.558669 48 H 9.812826 8.870165 4.630147 11.038677 10.193145 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078187 8.854899 0.000000 24 C 7.824590 2.538564 9.812297 0.000000 25 C 2.091044 7.662744 5.632868 7.947964 0.000000 26 C 8.829360 3.025449 11.106018 1.403794 9.023717 27 C 8.036879 3.778161 9.784885 1.403225 7.812228 28 C 9.876176 4.409443 12.213775 2.425971 9.857489 29 C 9.171675 4.960038 11.020399 2.426864 8.756740 30 C 10.036678 5.219097 12.180706 2.803780 9.740267 31 C 11.265879 6.624003 13.452536 4.232337 10.820517 32 H 4.950258 4.211220 4.844609 5.688424 6.038152 33 H 3.198082 3.824763 6.131997 4.665082 3.871317 34 H 2.646750 4.615210 5.107986 6.066481 4.137748 35 H 6.410845 4.871565 5.727247 4.901598 6.527969 36 H 6.153632 5.781593 4.315874 6.398566 6.582420 37 H 7.009738 4.634221 5.932768 5.355338 7.593267 38 H 3.677089 5.671039 5.124260 5.635893 3.138828 39 H 4.687618 7.285940 3.372894 7.435121 4.276389 40 H 5.058651 8.515408 2.162745 9.990322 6.336679 41 H 5.779244 9.439999 2.145544 9.850808 5.539167 42 H 1.081145 6.945185 5.176068 8.214209 3.150664 43 H 7.614914 1.080595 9.826306 2.948789 8.471267 44 H 3.136799 8.480337 6.223308 8.509478 1.081494 45 H 8.945792 2.727641 11.342265 2.165853 9.366101 46 H 7.472814 4.044677 8.889753 2.147374 7.148052 47 H 10.704986 5.068021 13.198549 3.408812 10.744984 48 H 9.528052 5.902219 11.180888 3.410001 8.893744 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520930 8.394569 33 H 5.708446 5.023765 6.822071 6.258348 7.064856 34 H 7.066118 6.560741 8.293983 7.866605 8.653641 35 H 6.255866 4.668982 7.193453 5.858931 7.028331 36 H 7.707185 6.350288 8.764372 7.592835 8.719454 37 H 6.542130 5.514578 7.633480 6.769547 7.737449 38 H 6.934639 5.331842 7.797818 6.407229 7.572433 39 H 8.812577 7.055135 9.703362 8.132258 9.405400 40 H 11.149425 10.262824 12.389801 11.595002 12.599705 41 H 11.223670 9.517515 12.161545 10.599230 11.882327 42 H 9.151778 8.583973 10.278343 9.774457 10.567587 43 H 2.916966 4.325222 4.253997 5.325393 5.300531 44 H 9.582598 8.226113 10.304276 9.050251 10.063746 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384806 3.251648 0.000000 34 H 10.016963 2.606218 1.778850 0.000000 35 H 8.269232 3.059450 4.266821 4.749618 0.000000 36 H 9.998136 2.496746 4.716832 4.526856 1.776020 37 H 9.044983 2.473780 4.854940 4.877592 1.774120 38 H 8.742508 4.034330 2.601248 3.460971 3.493048 39 H 10.555994 4.319700 4.530221 4.581097 3.546427 40 H 13.958616 4.494195 6.149632 4.650787 6.437658 41 H 13.028854 5.806659 6.602041 6.115929 5.556292 42 H 11.842583 4.914953 3.580113 2.546624 6.846560 43 H 6.634818 5.143026 4.667068 5.398034 5.927128 44 H 11.047510 6.969086 4.766396 5.189974 7.122486 45 H 4.580812 6.844864 5.865851 7.050661 6.737485 46 H 4.596481 5.573977 4.588212 6.089793 3.781739 47 H 2.676233 8.956401 7.684948 9.113112 8.222553 48 H 2.676185 8.049024 6.780384 8.413819 6.059052 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990472 4.822311 0.000000 39 H 3.172064 4.712609 2.411790 0.000000 40 H 4.930480 6.132242 6.056359 4.951074 0.000000 41 H 4.521867 6.288924 4.768182 2.498500 4.300607 42 H 6.420138 7.187043 4.508410 5.357726 4.702287 43 H 6.815461 5.592500 6.667491 8.347234 9.355082 44 H 7.266484 8.339001 3.662842 4.660631 7.154877 45 H 8.032698 6.783854 7.431881 9.306699 11.177761 46 H 5.499934 4.866888 4.470412 6.054665 9.518179 47 H 9.758756 8.563472 8.810096 10.753460 13.285546 48 H 7.825631 7.159772 6.524765 8.119457 11.945107 41 42 43 44 45 41 H 0.000000 42 H 6.242881 0.000000 43 H 10.485525 7.610378 0.000000 44 H 5.806686 4.167878 9.291129 0.000000 45 H 11.654240 9.146103 2.249348 10.006664 0.000000 46 H 8.509544 8.080250 4.798977 7.538797 4.298494 47 H 13.206995 11.060125 4.700283 11.197254 2.451451 48 H 10.551836 10.217330 6.348167 9.072684 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741424 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2522959559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3025 2457. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3144 592. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000510 -0.000003148 -0.000002007 2 9 0.000000334 -0.000002331 -0.000000667 3 9 -0.000000073 0.000001449 -0.000000217 4 8 -0.000000182 0.000001476 0.000000601 5 7 -0.000000132 -0.000001046 0.000003156 6 7 0.000000238 -0.000000195 -0.000001417 7 7 0.000000006 0.000000471 0.000003500 8 7 0.000000082 -0.000001372 0.000005344 9 7 -0.000000247 0.000002405 -0.000000020 10 6 0.000000025 0.000000097 0.000000034 11 6 0.000000089 -0.000000431 -0.000001780 12 6 0.000000157 -0.000001451 0.000001283 13 6 0.000000043 0.000000437 0.000000106 14 6 -0.000000035 0.000001098 -0.000002845 15 6 0.000000103 -0.000001054 -0.000001603 16 6 -0.000000028 -0.000000782 -0.000000507 17 6 -0.000000330 0.000002018 0.000000208 18 6 0.000000231 -0.000001230 -0.000001371 19 6 0.000000028 -0.000000456 -0.000000615 20 6 -0.000000307 0.000002342 0.000000303 21 6 -0.000000107 -0.000001644 0.000003798 22 6 0.000000360 -0.000002782 -0.000001906 23 6 -0.000000143 0.000001076 -0.000000071 24 6 0.000000068 -0.000000445 -0.000001195 25 6 -0.000000339 0.000000324 0.000005164 26 6 0.000000175 -0.000001355 -0.000001283 27 6 -0.000000116 0.000001193 -0.000000664 28 6 0.000000123 -0.000000618 -0.000001008 29 6 -0.000000221 0.000001947 -0.000000428 30 6 -0.000000047 0.000001042 -0.000000556 31 6 -0.000000287 0.000001783 -0.000000221 32 1 0.000000215 -0.000001349 -0.000002100 33 1 0.000000175 -0.000001491 0.000001423 34 1 0.000000245 -0.000002508 0.000000902 35 1 -0.000000154 0.000002080 -0.000002436 36 1 -0.000000096 0.000001578 -0.000002915 37 1 0.000000066 0.000000717 -0.000004093 38 1 -0.000000272 0.000001564 0.000001828 39 1 -0.000000354 0.000002966 0.000000641 40 1 0.000000231 -0.000001434 -0.000000849 41 1 -0.000000430 0.000003582 0.000000531 42 1 0.000000277 -0.000003029 0.000003364 43 1 0.000000468 -0.000003807 -0.000002064 44 1 -0.000000341 0.000001168 0.000006076 45 1 0.000000367 -0.000002645 -0.000001589 46 1 -0.000000196 0.000001901 -0.000000659 47 1 0.000000193 -0.000001338 -0.000001066 48 1 -0.000000372 0.000003230 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006076 RMS 0.000001643 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 0.000000046 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 2.00D-11 DEPred=-2.96D-12 R=-6.77D+00 Trust test=-6.77D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-3.51157171D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12499 0.87501 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 0.00000 -0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 -0.00000 0.00000 -0.00000 2.73982 R9 2.53603 0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 -0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 0.00000 2.60333 R12 2.50141 0.00000 -0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 0.00000 2.55784 R15 2.19853 0.00000 -0.00000 0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R24 2.63803 0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04852 0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 -0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 0.00000 -0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 0.00000 1.90526 A27 2.14809 0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89931 0.00000 -0.00000 0.00000 -0.00000 1.89931 A34 1.89615 0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 0.00000 -0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 0.00000 2.10793 A38 2.19322 0.00000 -0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09188 0.00000 -0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 0.00000 -0.00000 0.00000 0.00000 2.12927 A63 2.12541 0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 -0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 0.00000 -0.00000 2.10215 A71 2.07100 -0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 0.00000 0.00000 2.09139 A76 2.09843 0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 -0.00000 0.00000 -0.00000 -2.80481 D6 -0.72556 -0.00000 -0.00000 0.00000 -0.00000 -0.72556 D7 1.39687 -0.00000 -0.00000 0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 -0.00000 0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 0.00000 -0.00000 -0.01046 D16 -0.00372 0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 -0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 -0.00000 0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 -0.00000 -0.00000 0.00000 0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00001 0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 -0.00001 0.00000 -0.00000 1.24660 D32 -2.98885 -0.00000 -0.00001 0.00000 -0.00000 -2.98885 D33 -2.99463 -0.00000 -0.00001 0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 -0.00001 0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00001 0.00000 -0.00000 1.22424 D36 1.17167 -0.00000 -0.00001 0.00000 -0.00000 1.17167 D37 -2.94038 0.00000 -0.00001 0.00000 -0.00000 -2.94038 D38 -0.89264 -0.00000 -0.00001 0.00000 -0.00000 -0.89264 D39 1.15748 0.00000 0.00000 -0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 -0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 -0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 -0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 -0.00000 0.00000 1.13004 D48 -3.09943 0.00000 -0.00000 0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 -0.00000 0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 -0.00000 0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 0.00000 -0.00000 -2.01309 D52 -0.98932 0.00000 -0.00000 0.00000 -0.00000 -0.98933 D53 2.15723 0.00000 -0.00000 0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 0.00000 -0.00000 -3.06324 D57 -1.07253 0.00000 -0.00000 0.00000 -0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 -0.00000 0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 -0.00002 0.00001 -0.00001 1.92718 D64 -1.24574 -0.00000 -0.00002 0.00001 -0.00001 -1.24575 D65 -2.17266 -0.00000 -0.00002 0.00001 -0.00001 -2.17267 D66 0.93760 -0.00000 -0.00002 0.00001 -0.00001 0.93759 D67 -0.11051 -0.00000 -0.00002 0.00001 -0.00001 -0.11052 D68 2.99974 -0.00000 -0.00002 0.00001 -0.00001 2.99973 D69 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 0.00000 0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 0.00000 0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12053 -0.00000 -0.00002 -0.00001 -0.00002 -3.12055 D90 0.02138 -0.00000 -0.00002 -0.00001 -0.00002 0.02136 D91 0.01995 -0.00000 -0.00002 -0.00001 -0.00003 0.01992 D92 -3.12132 -0.00000 -0.00002 -0.00000 -0.00003 -3.12135 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14086 0.00000 0.00000 -0.00000 0.00000 3.14086 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 -0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 -0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 -0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13989 D112 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 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 0.000020 0.000004 NO Predicted change in Energy=-1.354242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713788 2.562422 2 9 0 -3.569248 -1.143968 1.731347 3 9 0 -7.010173 -1.112388 -1.439000 4 8 0 -0.873668 0.291274 -1.258015 5 7 0 -2.131468 2.040653 0.731700 6 7 0 1.550472 -1.017447 0.229468 7 7 0 -1.824197 2.743506 -0.380953 8 7 0 -3.485738 3.761322 0.752658 9 7 0 8.661940 0.927543 -1.671009 10 6 0 -1.561457 -0.209438 -0.138601 11 6 0 -0.886586 -1.561872 0.255930 12 6 0 -1.438701 0.801548 1.026239 13 6 0 -3.038262 -0.457413 -0.476344 14 6 0 -0.805191 -2.513039 -0.941191 15 6 0 0.478583 -1.382897 0.865901 16 6 0 -3.968997 -0.908064 0.461428 17 6 0 -3.519367 -0.241661 -1.770111 18 6 0 2.652344 -0.968156 1.054875 19 6 0 -5.304112 -1.135610 0.170107 20 6 0 -4.850932 -0.455904 -2.113845 21 6 0 -3.122961 2.659226 1.391466 22 6 0 2.404349 -1.315414 2.360716 23 6 0 -5.722300 -0.899858 -1.131294 24 6 0 3.949165 -0.565486 0.491102 25 6 0 -2.666645 3.762965 -0.324926 26 6 0 5.113448 -0.519651 1.274034 27 6 0 4.034997 -0.215457 -0.865052 28 6 0 6.325585 -0.136947 0.724164 29 6 0 5.242181 0.168864 -1.426842 30 6 0 6.397476 0.210530 -0.633512 31 6 0 7.645522 0.605701 -1.205350 32 1 0 -1.526743 -2.011922 1.020651 33 1 0 -0.380796 1.026750 1.183422 34 1 0 -1.859962 0.400824 1.948008 35 1 0 -0.152249 -2.099653 -1.711254 36 1 0 -1.796758 -2.677388 -1.370581 37 1 0 -0.403616 -3.479052 -0.624252 38 1 0 -1.072806 1.246465 -1.314445 39 1 0 -2.815691 0.097148 -2.521983 40 1 0 -5.988983 -1.484020 0.933918 41 1 0 -5.210753 -0.284919 -3.122155 42 1 0 -3.536290 2.282146 2.316584 43 1 0 3.087456 -1.360523 3.196787 44 1 0 -2.681038 4.529540 -1.087675 45 1 0 5.079856 -0.785871 2.325192 46 1 0 3.137093 -0.249217 -1.471481 47 1 0 7.218657 -0.105683 1.339044 48 1 0 5.296517 0.437517 -2.476513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753218 4.678896 0.000000 4 O 4.610601 4.273448 6.297596 0.000000 5 N 5.075400 3.634324 6.201240 2.932807 0.000000 6 N 2.562361 5.336963 8.722238 3.130784 4.812576 7 N 5.930082 4.755992 6.548414 2.772397 1.351449 8 N 7.155939 5.002666 6.401411 4.786120 2.189792 9 N 9.352613 12.863480 15.806020 9.565731 11.113490 10 C 3.861220 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369706 2.392979 3.841130 12 C 3.672107 2.970090 6.386067 2.407791 1.449849 13 C 5.017563 2.372172 4.139056 2.420126 2.919243 14 C 3.916355 4.081277 6.380552 2.822984 5.029282 15 C 1.749924 4.146205 7.840103 3.023649 4.307095 16 C 5.229512 1.352089 3.591953 3.738444 3.484895 17 C 6.259354 3.616193 3.612967 2.746995 3.659820 18 C 2.537978 6.260729 9.980203 4.400953 5.660585 19 C 6.536789 2.333944 2.345295 4.868713 4.524346 20 C 7.405308 4.111162 2.355570 4.136345 4.661053 21 C 5.958770 3.844343 6.111222 4.205504 1.342007 22 C 1.711966 6.009106 10.154422 5.140239 5.872862 23 C 7.497862 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641949 11.141432 5.201266 6.619966 25 C 7.072219 5.396382 6.623932 4.017220 2.090271 26 C 4.702261 8.717116 12.437608 6.550911 7.703122 27 C 4.977248 8.088755 11.096381 4.950372 6.757583 28 C 6.077373 9.996811 13.545228 7.479415 8.732911 29 C 6.294724 9.451930 12.319170 6.119404 7.907819 30 C 6.767010 10.332609 13.496814 7.298360 8.829271 31 C 8.191564 11.724188 14.757907 8.525153 10.069795 32 H 2.767124 2.330292 6.076764 3.305078 4.107621 33 H 3.270260 3.895954 7.443228 2.597011 2.072897 34 H 3.416074 2.314083 6.347149 3.356093 2.059650 35 H 4.385227 4.943756 6.933970 2.538189 5.198795 36 H 4.784493 3.887809 5.443676 3.110904 5.176053 37 H 3.821737 4.585051 7.064808 3.852008 5.940642 38 H 5.207859 4.606869 6.389995 0.977358 2.436844 39 H 6.469662 4.494333 4.497723 2.325243 3.851211 40 H 6.938360 2.570340 2.609920 5.841463 5.229210 41 H 8.360994 5.195092 2.599159 4.755767 5.453667 42 H 5.866369 3.475894 6.139636 4.881689 2.131596 43 H 2.446067 6.819540 11.113695 6.185806 6.699389 44 H 8.005350 6.397225 7.120126 4.610694 3.131567 45 H 4.432916 8.676859 12.666671 7.031647 7.907695 46 H 4.909961 7.485566 10.183965 4.052641 6.152661 47 H 6.775318 10.844852 14.532398 8.508114 9.612515 48 H 7.118628 9.940270 12.447219 6.291050 8.248493 6 7 8 9 10 6 N 0.000000 7 N 5.089771 0.000000 8 N 6.962310 2.254271 0.000000 9 N 7.613657 10.720123 12.707106 0.000000 10 C 3.236117 2.974499 4.501570 10.399944 0.000000 11 C 2.497268 4.452081 5.944639 10.054085 1.562109 12 C 3.588696 2.428991 3.609082 10.455332 1.547260 13 C 4.676353 3.424753 4.416832 11.842299 1.535094 14 C 3.025952 5.383633 7.030082 10.099347 2.553951 15 C 1.299056 4.887192 6.495510 8.873634 2.558866 16 C 5.525424 4.317839 4.703352 12.940530 2.577666 17 C 5.504854 3.703321 4.731741 12.237691 2.548779 18 C 1.377625 5.989780 7.754698 6.865811 4.444790 19 C 6.855859 5.240326 5.256024 14.237166 3.867889 20 C 6.839913 4.732892 5.278788 13.590723 3.844864 21 C 6.058807 2.198944 1.324499 12.298836 3.606748 22 C 2.315191 6.470872 7.940542 7.774516 4.816366 23 C 7.399912 5.388165 5.502552 14.509894 4.332982 24 C 2.454884 6.711306 8.606245 5.395748 5.557900 25 C 6.398731 1.323689 1.353553 11.755356 4.127486 26 C 3.746161 7.843348 9.620009 4.833160 6.829797 27 C 2.830906 6.581791 8.659861 4.833696 5.643408 28 C 4.880749 8.714198 10.557432 3.511202 7.934422 29 C 4.216565 7.593180 9.686720 3.511404 6.934852 30 C 5.074063 8.606722 10.592804 2.591969 7.985357 31 C 6.468613 9.742968 11.734423 1.163411 9.304346 32 H 3.329294 4.966595 6.102444 10.940509 2.143366 33 H 2.969607 2.734580 4.159820 9.483074 2.160987 34 H 4.073811 3.303558 3.919815 11.139351 2.194416 35 H 2.799434 5.293516 7.178722 9.319627 2.834082 36 H 4.064419 5.510555 6.986972 11.066623 2.768378 37 H 3.256808 6.387290 7.988640 10.134006 3.502403 38 H 3.793487 1.917584 4.052118 9.746493 1.934177 39 H 5.279790 3.545460 4.959678 11.539052 2.710647 40 H 7.586654 6.078347 5.814870 15.074841 4.730523 41 H 7.581828 5.306063 5.861904 14.000981 4.714302 42 H 6.412372 3.228129 2.153226 12.904753 4.016950 43 H 3.359316 7.332640 8.684120 7.746324 5.836284 44 H 7.099972 2.103223 2.150471 11.915444 4.961059 45 H 4.111233 8.212531 9.824419 5.633536 7.107010 46 H 2.449647 5.895765 8.055626 5.652301 4.884109 47 H 5.847289 9.635843 11.396562 3.494430 8.904190 48 H 4.844802 7.772614 9.929916 3.495001 7.274351 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070551 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814833 4.491106 17 C 3.574819 3.638272 1.397084 3.634970 4.922863 18 C 3.676253 4.457501 5.915106 4.280829 2.221027 19 C 4.438874 4.407600 2.451923 4.834520 5.829652 20 C 4.749215 4.804647 2.442783 4.687743 6.175916 21 C 4.910040 2.533988 3.634464 6.129084 5.439310 22 C 3.914219 4.585999 6.197344 4.757945 2.438770 23 C 5.074129 5.089101 2.797995 5.178460 6.532462 24 C 4.942932 5.584286 7.054911 5.333698 3.585189 25 C 5.644457 3.479006 4.239412 6.575182 6.147392 26 C 6.174396 6.688619 8.337750 6.626546 4.732203 27 C 5.224118 5.879850 7.088062 5.358367 4.123978 28 C 7.366482 7.826631 9.445927 7.698519 5.979960 29 C 6.587030 7.145074 8.358314 6.633187 5.509674 30 C 7.549177 8.031796 9.460655 7.706550 6.310352 31 C 8.923596 9.356358 10.761268 9.011707 7.720727 32 H 1.094141 2.814852 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577935 34 H 2.768170 1.089816 2.828858 4.236815 3.133913 35 H 2.167550 4.191156 3.542743 1.090972 2.748348 36 H 2.172171 4.239804 2.696161 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222966 2.410525 2.732880 3.787453 3.751567 39 H 3.767041 3.870679 2.131130 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607728 6.468714 41 H 5.633870 5.711213 3.427796 5.397230 7.034108 42 H 5.103303 2.873507 3.943812 6.408259 5.626386 43 H 4.947948 5.465522 7.199438 5.796883 3.498536 44 H 6.490812 4.462057 5.036966 7.289593 6.982591 45 H 6.362582 6.833649 8.594202 6.948823 4.863916 46 H 4.571324 5.317950 6.258486 4.576866 3.717023 47 H 8.305936 8.710382 10.422270 8.681991 6.876317 48 H 7.049437 7.600325 8.618011 6.949377 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648154 6.826299 0.000000 19 C 1.385344 2.783685 8.007250 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782368 4.309043 6.828275 4.544218 4.997713 22 C 6.662789 7.301169 1.373794 8.015701 8.567354 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925625 7.810052 1.470282 9.276380 9.178206 25 C 4.912534 4.341973 7.251138 5.585457 5.076436 26 C 9.126993 9.158034 2.511219 10.493980 10.524765 27 C 8.142676 7.608431 2.482822 9.441249 8.976471 28 C 10.326765 10.156547 3.780605 11.685639 11.535622 29 C 9.464204 8.777875 3.762844 10.745985 10.135741 30 C 10.483983 9.992002 4.273870 11.806145 11.364955 31 C 11.830752 11.211232 5.702409 13.138381 12.574328 32 H 2.737853 3.859109 4.307596 3.969870 4.826644 33 H 4.140044 4.492532 3.632645 5.471896 5.749117 34 H 2.893291 4.121992 4.799240 4.169380 5.116496 35 H 4.550605 3.846177 4.098475 5.568716 4.994158 36 H 3.347445 3.009945 5.347786 4.129447 3.849080 37 H 4.527761 4.636981 4.296855 5.489771 5.580047 38 H 4.022890 2.899623 4.939126 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867723 2.148174 40 H 2.152978 3.867071 8.657556 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715680 4.803224 7.103208 4.406088 5.371583 43 H 7.581586 8.340985 2.220599 8.923553 9.593704 44 H 5.798801 4.892124 7.953624 6.368394 5.533184 45 H 9.239604 9.540141 2.745860 10.611008 10.882761 46 H 7.393696 6.663159 2.671016 8.644909 8.016477 47 H 11.250672 11.179914 4.655730 12.619306 12.558665 48 H 9.812840 8.870180 4.630148 11.038689 10.193157 21 22 23 24 25 21 C 0.000000 22 C 6.876653 0.000000 23 C 5.078185 8.854899 0.000000 24 C 7.824602 2.538564 9.812299 0.000000 25 C 2.091044 7.662740 5.632866 7.947976 0.000000 26 C 8.829354 3.025448 11.106016 1.403795 9.023709 27 C 8.036917 3.778161 9.784893 1.403225 7.812270 28 C 9.876178 4.409442 12.213774 2.425971 9.857489 29 C 9.171716 4.960038 11.020407 2.426864 8.756787 30 C 10.036701 5.219097 12.180711 2.803780 9.740293 31 C 11.265906 6.624002 13.452541 4.232337 10.820547 32 H 4.950257 4.211220 4.844610 5.688424 6.038152 33 H 3.198082 3.824759 6.131997 4.665093 3.871317 34 H 2.646750 4.615208 5.107986 6.066489 4.137748 35 H 6.410845 4.871567 5.727245 4.901596 6.527970 36 H 6.153630 5.781595 4.315872 6.398564 6.582420 37 H 7.009737 4.634224 5.932767 5.355333 7.593267 38 H 3.677089 5.671034 5.124260 5.635899 3.138828 39 H 4.687616 7.285938 3.372894 7.435123 4.276388 40 H 5.058649 8.515409 2.162745 9.990325 6.336677 41 H 5.779242 9.439998 2.145544 9.850809 5.539164 42 H 1.081145 6.945183 5.176065 8.214221 3.150664 43 H 7.614910 1.080595 9.826306 2.948789 8.471261 44 H 3.136799 8.480332 6.223306 8.509490 1.081494 45 H 8.945766 2.727639 11.342259 2.165853 9.366072 46 H 7.472869 4.044678 8.889764 2.147374 7.148116 47 H 10.704977 5.068020 13.198547 3.408812 10.744972 48 H 9.528109 5.902219 11.180899 3.410001 8.893811 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141344 8.078520 7.520930 8.394569 33 H 5.708440 5.023798 6.822071 6.258381 7.064874 34 H 7.066114 6.560766 8.293984 7.866630 8.653655 35 H 6.255871 4.668970 7.193456 5.858919 7.028326 36 H 7.707189 6.350277 8.764374 7.592824 8.719450 37 H 6.542136 5.514556 7.633482 6.769525 7.737438 38 H 6.934632 5.331867 7.797816 6.407255 7.572446 39 H 8.812573 7.055144 9.703360 8.132268 9.405404 40 H 11.149425 10.262832 12.389802 11.595011 12.599710 41 H 11.223667 9.517521 12.161544 10.599237 11.882331 42 H 9.151773 8.584009 10.278345 9.774495 10.567609 43 H 2.916965 4.325222 4.253996 5.325393 5.300530 44 H 9.582589 8.226158 10.304276 9.050300 10.063773 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146667 3.397595 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384825 3.251648 0.000000 34 H 10.016979 2.606217 1.778850 0.000000 35 H 8.269227 3.059450 4.266823 4.749618 0.000000 36 H 9.998131 2.496746 4.716833 4.526855 1.776020 37 H 9.044971 2.473781 4.854941 4.877592 1.774120 38 H 8.742523 4.034329 2.601248 3.460971 3.493049 39 H 10.555999 4.319701 4.530221 4.581097 3.546427 40 H 13.958622 4.494195 6.149632 4.650788 6.437656 41 H 13.028858 5.806661 6.602041 6.115929 5.556290 42 H 11.842609 4.914951 3.580114 2.546624 6.846560 43 H 6.634818 5.143026 4.667064 5.398032 5.927130 44 H 11.047542 6.969086 4.766396 5.189974 7.122487 45 H 4.580812 6.844865 5.865829 7.050644 6.737495 46 H 4.596481 5.573976 4.588262 6.089829 3.781716 47 H 2.676233 8.956401 7.684940 9.113106 8.222559 48 H 2.676185 8.049023 6.780428 8.413853 6.059035 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990474 4.822312 0.000000 39 H 3.172066 4.712610 2.411789 0.000000 40 H 4.930476 6.132240 6.056359 4.951074 0.000000 41 H 4.521867 6.288924 4.768182 2.498500 4.300607 42 H 6.420135 7.187041 4.508410 5.357724 4.702284 43 H 6.815462 5.592503 6.667486 8.347232 9.355083 44 H 7.266484 8.339002 3.662843 4.660630 7.154876 45 H 8.032707 6.783871 7.431863 9.306691 11.177757 46 H 5.499916 4.866853 4.470455 6.054681 9.518191 47 H 9.758761 8.563480 8.810088 10.753455 13.285544 48 H 7.825616 7.159742 6.524804 8.119473 11.945119 41 42 43 44 45 41 H 0.000000 42 H 6.242878 0.000000 43 H 10.485524 7.610375 0.000000 44 H 5.806684 4.167878 9.291123 0.000000 45 H 11.654234 9.146079 2.249346 10.006634 0.000000 46 H 8.509555 8.080301 4.798977 7.538864 4.298494 47 H 13.206992 11.060117 4.700281 11.197241 2.451451 48 H 10.551847 10.217383 6.348167 9.072756 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741427 0.0622862 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2519946456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2465 879. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2420 661. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000445 -0.000003151 -0.000002068 2 9 0.000000301 -0.000002307 -0.000000778 3 9 -0.000000153 0.000001436 -0.000000229 4 8 -0.000000209 0.000001514 0.000000616 5 7 0.000000086 -0.000001011 0.000002840 6 7 0.000000039 -0.000000236 -0.000001331 7 7 -0.000000217 0.000000379 0.000003795 8 7 -0.000000053 -0.000001058 0.000005206 9 7 -0.000000275 0.000002411 -0.000000007 10 6 -0.000000006 0.000000092 0.000000071 11 6 0.000000151 -0.000000404 -0.000001677 12 6 0.000000106 -0.000001348 0.000001317 13 6 -0.000000030 0.000000419 0.000000027 14 6 -0.000000031 0.000001104 -0.000002841 15 6 0.000000188 -0.000001043 -0.000001694 16 6 0.000000144 -0.000000771 -0.000000406 17 6 -0.000000277 0.000002000 0.000000300 18 6 0.000000226 -0.000001208 -0.000001467 19 6 0.000000031 -0.000000469 -0.000000536 20 6 -0.000000262 0.000002360 0.000000263 21 6 0.000000056 -0.000001867 0.000003846 22 6 0.000000394 -0.000002805 -0.000001852 23 6 -0.000000139 0.000001101 -0.000000147 24 6 0.000000076 -0.000000454 -0.000001161 25 6 -0.000000198 0.000000200 0.000005136 26 6 0.000000235 -0.000001362 -0.000001268 27 6 -0.000000113 0.000001215 -0.000000722 28 6 0.000000129 -0.000000624 -0.000001047 29 6 -0.000000178 0.000001975 -0.000000416 30 6 -0.000000081 0.000001037 -0.000000533 31 6 -0.000000264 0.000001780 -0.000000229 32 1 0.000000222 -0.000001343 -0.000002131 33 1 0.000000124 -0.000001502 0.000001426 34 1 0.000000260 -0.000002504 0.000000886 35 1 -0.000000159 0.000002069 -0.000002440 36 1 -0.000000092 0.000001574 -0.000002919 37 1 0.000000065 0.000000715 -0.000004100 38 1 -0.000000245 0.000001527 0.000001804 39 1 -0.000000376 0.000002948 0.000000644 40 1 0.000000203 -0.000001437 -0.000000833 41 1 -0.000000439 0.000003576 0.000000532 42 1 0.000000218 -0.000003045 0.000003471 43 1 0.000000513 -0.000003815 -0.000002017 44 1 -0.000000364 0.000001187 0.000006081 45 1 0.000000363 -0.000002672 -0.000001589 46 1 -0.000000215 0.000001922 -0.000000651 47 1 0.000000188 -0.000001358 -0.000001071 48 1 -0.000000385 0.000003254 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000016 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= -4.37D-11 DEPred=-1.35D-11 R= 3.22D+00 Trust test= 3.22D+00 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-4.35362759D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove 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)= 0.00000977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 -0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 -0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 0.00000 0.00000 1.86956 A3 2.09797 0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 -0.00000 0.00000 0.00000 1.92019 A19 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89867 A20 1.87149 -0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 -0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 -0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 -0.00000 0.00000 0.00000 1.90527 A27 2.14809 -0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 -0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 0.00000 -0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 0.00000 -0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 0.00000 -0.00000 0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 0.00000 2.07398 A74 2.09829 0.00000 0.00000 -0.00000 0.00000 2.09829 A75 2.09139 0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 -0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A85 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 -0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 0.00000 0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 -0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92454 -0.00000 0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00000 -0.00000 1.24659 D32 -2.98885 0.00000 0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99464 -0.00000 0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00000 -0.00000 -0.82351 D35 1.22424 0.00000 0.00000 -0.00000 -0.00000 1.22423 D36 1.17167 -0.00000 0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00000 -0.00000 -2.94039 D38 -0.89264 0.00000 0.00000 -0.00000 -0.00000 -0.89265 D39 1.15748 -0.00000 -0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 -0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 0.00000 0.00000 1.13004 D48 -3.09943 0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 0.00000 -0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98933 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92718 0.00000 0.00000 -0.00001 -0.00000 1.92717 D64 -1.24575 0.00000 0.00000 -0.00001 -0.00001 -1.24576 D65 -2.17267 0.00000 0.00000 -0.00001 -0.00000 -2.17267 D66 0.93759 -0.00000 0.00000 -0.00001 -0.00001 0.93758 D67 -0.11052 0.00000 0.00000 -0.00001 -0.00000 -0.11053 D68 2.99973 -0.00000 0.00000 -0.00001 -0.00001 2.99973 D69 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12055 0.00000 0.00001 0.00000 0.00001 -3.12054 D90 0.02136 0.00000 0.00001 0.00000 0.00001 0.02137 D91 0.01992 0.00000 0.00001 0.00000 0.00001 0.01993 D92 -3.12135 0.00000 0.00001 0.00000 0.00001 -3.12134 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13989 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.224276D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713771 2.562427 2 9 0 -3.569249 -1.143970 1.731345 3 9 0 -7.010169 -1.112398 -1.439009 4 8 0 -0.873667 0.291282 -1.258011 5 7 0 -2.131477 2.040655 0.731704 6 7 0 1.550474 -1.017443 0.229469 7 7 0 -1.824206 2.743511 -0.380947 8 7 0 -3.485755 3.761318 0.752659 9 7 0 8.661946 0.927521 -1.671017 10 6 0 -1.561457 -0.209433 -0.138599 11 6 0 -0.886584 -1.561866 0.255933 12 6 0 -1.438706 0.801552 1.026242 13 6 0 -3.038261 -0.457412 -0.476344 14 6 0 -0.805188 -2.513033 -0.941187 15 6 0 0.478585 -1.382889 0.865904 16 6 0 -3.968997 -0.908067 0.461425 17 6 0 -3.519364 -0.241660 -1.770112 18 6 0 2.652346 -0.968149 1.054877 19 6 0 -5.304110 -1.135616 0.170101 20 6 0 -4.850928 -0.455907 -2.113849 21 6 0 -3.122975 2.659223 1.391467 22 6 0 2.404350 -1.315400 2.360719 23 6 0 -5.722296 -0.899865 -1.131300 24 6 0 3.949169 -0.565485 0.491101 25 6 0 -2.666658 3.762966 -0.324923 26 6 0 5.113454 -0.519662 1.274030 27 6 0 4.034998 -0.215451 -0.865052 28 6 0 6.325592 -0.136963 0.724158 29 6 0 5.242184 0.168865 -1.426843 30 6 0 6.397481 0.210519 -0.633516 31 6 0 7.645528 0.605685 -1.205356 32 1 0 -1.526740 -2.011916 1.020654 33 1 0 -0.380803 1.026757 1.183428 34 1 0 -1.859968 0.400826 1.948010 35 1 0 -0.152247 -2.099646 -1.711251 36 1 0 -1.796754 -2.677385 -1.370576 37 1 0 -0.403610 -3.479045 -0.624248 38 1 0 -1.072808 1.246472 -1.314439 39 1 0 -2.815688 0.097152 -2.521983 40 1 0 -5.988982 -1.484030 0.933911 41 1 0 -5.210747 -0.284922 -3.122159 42 1 0 -3.536305 2.282140 2.316583 43 1 0 3.087457 -1.360506 3.196790 44 1 0 -2.681052 4.529541 -1.087670 45 1 0 5.079863 -0.785888 2.325187 46 1 0 3.137093 -0.249203 -1.471477 47 1 0 7.218666 -0.105709 1.339035 48 1 0 5.296518 0.437522 -2.476513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610598 4.273448 6.297597 0.000000 5 N 5.075396 3.634324 6.201240 2.932807 0.000000 6 N 2.562361 5.336966 8.722238 3.130786 4.812584 7 N 5.930077 4.755992 6.548415 2.772398 1.351449 8 N 7.155934 5.002664 6.401407 4.786120 2.189792 9 N 9.352613 12.863487 15.806021 9.565736 11.113511 10 C 3.861218 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392980 3.841130 12 C 3.672103 2.970090 6.386067 2.407791 1.449849 13 C 5.017563 2.372172 4.139056 2.420126 2.919242 14 C 3.916357 4.081274 6.380548 2.822986 5.029283 15 C 1.749924 4.146207 7.840103 3.023648 4.307097 16 C 5.229513 1.352089 3.591953 3.738444 3.484895 17 C 6.259353 3.616193 3.612967 2.746996 3.659819 18 C 2.537978 6.260733 9.980204 4.400953 5.660593 19 C 6.536791 2.333944 2.345295 4.868713 4.524345 20 C 7.405308 4.111162 2.355570 4.136345 4.661053 21 C 5.958766 3.844341 6.111218 4.205503 1.342007 22 C 1.711966 6.009109 10.154423 5.140236 5.872863 23 C 7.497863 3.590255 1.341071 4.994406 5.001142 24 C 3.979085 7.641954 11.141432 5.201268 6.619978 25 C 7.072214 5.396381 6.623930 4.017220 2.090271 26 C 4.702261 8.717124 12.437610 6.550915 7.703140 27 C 4.977248 8.088758 11.096380 4.950373 6.757592 28 C 6.077373 9.996818 13.545231 7.479420 8.732931 29 C 6.294724 9.451933 12.319169 6.119406 7.907831 30 C 6.767011 10.332614 13.496814 7.298364 8.829289 31 C 8.191564 11.724194 14.757907 8.525157 10.069814 32 H 2.767125 2.330291 6.076764 3.305078 4.107619 33 H 3.270255 3.895954 7.443228 2.597010 2.072897 34 H 3.416071 2.314083 6.347150 3.356093 2.059650 35 H 4.385230 4.943753 6.933965 2.538191 5.198796 36 H 4.784495 3.887804 5.443672 3.110908 5.176053 37 H 3.821740 4.585049 7.064805 3.852009 5.940642 38 H 5.207855 4.606869 6.389995 0.977358 2.436844 39 H 6.469661 4.494334 4.497723 2.325243 3.851211 40 H 6.938362 2.570340 2.609920 5.841463 5.229210 41 H 8.360994 5.195092 2.599159 4.755767 5.453666 42 H 5.866366 3.475891 6.139632 4.881688 2.131596 43 H 2.446067 6.819543 11.113696 6.185803 6.699389 44 H 8.005345 6.397224 7.120124 4.610694 3.131567 45 H 4.432916 8.676867 12.666675 7.031652 7.907715 46 H 4.909961 7.485566 10.183961 4.052640 6.152664 47 H 6.775318 10.844861 14.532401 8.508120 9.612538 48 H 7.118628 9.940272 12.447216 6.291051 8.248503 6 7 8 9 10 6 N 0.000000 7 N 5.089778 0.000000 8 N 6.962318 2.254271 0.000000 9 N 7.613657 10.720144 12.707134 0.000000 10 C 3.236120 2.974500 4.501569 10.399950 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588703 2.428991 3.609082 10.455346 1.547260 13 C 4.676355 3.424753 4.416829 11.842303 1.535094 14 C 3.025949 5.383634 7.030081 10.099341 2.553951 15 C 1.299056 4.887193 6.495511 8.873634 2.558866 16 C 5.525425 4.317839 4.703349 12.940534 2.577666 17 C 5.504854 3.703321 4.731737 12.237693 2.548779 18 C 1.377625 5.989786 7.754707 6.865811 4.444792 19 C 6.855860 5.240326 5.256021 14.237169 3.867889 20 C 6.839913 4.732893 5.278784 13.590723 3.844864 21 C 6.058815 2.198945 1.324499 12.298860 3.606747 22 C 2.315191 6.470871 7.940545 7.774516 4.816366 23 C 7.399912 5.388165 5.502549 14.509896 4.332982 24 C 2.454883 6.711317 8.606260 5.395748 5.557904 25 C 6.398739 1.323689 1.353553 11.755381 4.127486 26 C 3.746161 7.843365 9.620032 4.833160 6.829803 27 C 2.830906 6.581799 8.659873 4.833696 5.643411 28 C 4.880749 8.714218 10.557458 3.511202 7.934428 29 C 4.216565 7.593192 9.686736 3.511404 6.934855 30 C 5.074063 8.606740 10.592827 2.591969 7.985362 31 C 6.468612 9.742987 11.734449 1.163411 9.304352 32 H 3.329294 4.966595 6.102442 10.940508 2.143366 33 H 2.969616 2.734580 4.159821 9.483091 2.160987 34 H 4.073817 3.303558 3.919815 11.139365 2.194416 35 H 2.799432 5.293518 7.178721 9.319622 2.834081 36 H 4.064418 5.510557 6.986970 11.066618 2.768379 37 H 3.256803 6.387291 7.988639 10.133995 3.502403 38 H 3.793490 1.917585 4.052118 9.746503 1.934177 39 H 5.279790 3.545460 4.959675 11.539053 2.710647 40 H 7.586655 6.078348 5.814866 15.074844 4.730523 41 H 7.581827 5.306063 5.861900 14.000980 4.714302 42 H 6.412380 3.228129 2.153226 12.904778 4.016949 43 H 3.359316 7.332639 8.684122 7.746324 5.836283 44 H 7.099979 2.103223 2.150471 11.915471 4.961059 45 H 4.111233 8.212551 9.824446 5.633536 7.107016 46 H 2.449647 5.895767 8.055629 5.652301 4.884109 47 H 5.847289 9.635866 11.396594 3.494429 8.904197 48 H 4.844802 7.772624 9.929929 3.495001 7.274353 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531156 3.906225 3.070549 0.000000 15 C 1.505916 2.910926 3.876382 2.488147 0.000000 16 C 3.157681 3.105508 1.395984 3.814830 4.491107 17 C 3.574819 3.638272 1.397084 3.634969 4.922862 18 C 3.676253 4.457508 5.915108 4.280827 2.221027 19 C 4.438874 4.407601 2.451923 4.834516 5.829652 20 C 4.749215 4.804647 2.442783 4.687741 6.175915 21 C 4.910039 2.533988 3.634461 6.129082 5.439312 22 C 3.914219 4.586000 6.197345 4.757945 2.438770 23 C 5.074128 5.089101 2.797995 5.178457 6.532462 24 C 4.942932 5.584296 7.054913 5.333694 3.585189 25 C 5.644457 3.479006 4.239411 6.575182 6.147393 26 C 6.174396 6.688634 8.337754 6.626541 4.732203 27 C 5.224118 5.879858 7.088062 5.358365 4.123978 28 C 7.366482 7.826646 9.445932 7.698513 5.979960 29 C 6.587029 7.145083 8.358315 6.633184 5.509674 30 C 7.549177 8.031809 9.460658 7.706545 6.310352 31 C 8.923596 9.356372 10.761272 9.011702 7.720727 32 H 1.094141 2.814851 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150205 2.577937 34 H 2.768170 1.089816 2.828858 4.236815 3.133915 35 H 2.167550 4.191158 3.542740 1.090972 2.748348 36 H 2.172171 4.239804 2.696159 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718951 38 H 3.222967 2.410524 2.732879 3.787455 3.751567 39 H 3.767041 3.870679 2.131130 3.654325 4.951820 40 H 5.147833 5.092879 3.427757 5.607724 6.468715 41 H 5.633869 5.711213 3.427796 5.397228 7.034108 42 H 5.103302 2.873507 3.943809 6.408257 5.626388 43 H 4.947948 5.465522 7.199438 5.796884 3.498535 44 H 6.490811 4.462057 5.036965 7.289594 6.982591 45 H 6.362582 6.833665 8.594208 6.948817 4.863917 46 H 4.571324 5.317953 6.258485 4.576867 3.717023 47 H 8.305936 8.710399 10.422276 8.681984 6.876317 48 H 7.049437 7.600333 8.618011 6.949375 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648156 6.826299 0.000000 19 C 1.385344 2.783685 8.007252 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782365 4.309040 6.828284 4.544215 4.997709 22 C 6.662791 7.301169 1.373794 8.015703 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925628 7.810053 1.470282 9.276382 9.178207 25 C 4.912532 4.341971 7.251145 5.585455 5.076434 26 C 9.126999 9.158037 2.511219 10.493985 10.524767 27 C 8.142677 7.608430 2.482822 9.441249 8.976469 28 C 10.326770 10.156550 3.780605 11.685643 11.535623 29 C 9.464206 8.777875 3.762844 10.745986 10.135740 30 C 10.483987 9.992003 4.273870 11.806147 11.364955 31 C 11.830756 11.211233 5.702409 13.138384 12.574329 32 H 2.737853 3.859110 4.307596 3.969870 4.826645 33 H 4.140044 4.492532 3.632654 5.471896 5.749117 34 H 2.893292 4.121992 4.799247 4.169380 5.116497 35 H 4.550601 3.846174 4.098474 5.568711 4.994154 36 H 3.347441 3.009945 5.347785 4.129442 3.849078 37 H 4.527759 4.636980 4.296851 5.489769 5.580046 38 H 4.022890 2.899623 4.939128 5.077610 4.220349 39 H 3.352806 1.084095 6.620286 3.867723 2.148173 40 H 2.152978 3.867071 8.657559 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715676 4.803221 7.103217 4.406084 5.371579 43 H 7.581587 8.340984 2.220599 8.923555 9.593704 44 H 5.798800 4.892122 7.953631 6.368393 5.533182 45 H 9.239611 9.540145 2.745860 10.611014 10.882764 46 H 7.393695 6.663156 2.671016 8.644907 8.016473 47 H 11.250679 11.179918 4.655730 12.619312 12.558668 48 H 9.812841 8.870178 4.630148 11.038689 10.193154 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078181 8.854899 0.000000 24 C 7.824616 2.538564 9.812300 0.000000 25 C 2.091044 7.662741 5.632864 7.947990 0.000000 26 C 8.829376 3.025449 11.106019 1.403795 9.023730 27 C 8.036927 3.778161 9.784892 1.403225 7.812281 28 C 9.876202 4.409443 12.213777 2.425971 9.857513 29 C 9.171730 4.960038 11.020406 2.426864 8.756801 30 C 10.036722 5.219097 12.180712 2.803780 9.740314 31 C 11.265929 6.624002 13.452542 4.232337 10.820571 32 H 4.950254 4.211220 4.844611 5.688424 6.038150 33 H 3.198083 3.824760 6.131997 4.665105 3.871317 34 H 2.646750 4.615211 5.107986 6.066499 4.137748 35 H 6.410844 4.871568 5.727240 4.901593 6.527970 36 H 6.153628 5.781595 4.315868 6.398562 6.582420 37 H 7.009736 4.634223 5.932765 5.355326 7.593267 38 H 3.677088 5.671032 5.124261 5.635904 3.138828 39 H 4.687613 7.285937 3.372894 7.435123 4.276386 40 H 5.058646 8.515412 2.162745 9.990327 6.336676 41 H 5.779238 9.439997 2.145544 9.850808 5.539162 42 H 1.081145 6.945187 5.176060 8.214236 3.150664 43 H 7.614912 1.080595 9.826307 2.948789 8.471261 44 H 3.136799 8.480333 6.223304 8.509503 1.081494 45 H 8.945791 2.727640 11.342264 2.165852 9.366095 46 H 7.472873 4.044678 8.889761 2.147374 7.148119 47 H 10.705005 5.068020 13.198550 3.408812 10.745000 48 H 9.528121 5.902219 11.180897 3.410001 8.893823 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141344 8.078519 7.520929 8.394568 33 H 5.708457 5.023808 6.822089 6.258392 7.064889 34 H 7.066129 6.560773 8.294000 7.866639 8.653668 35 H 6.255866 4.668968 7.193451 5.858917 7.028322 36 H 7.707184 6.350276 8.764369 7.592822 8.719446 37 H 6.542125 5.514551 7.633470 6.769519 7.737429 38 H 6.934641 5.331871 7.797826 6.407261 7.572454 39 H 8.812575 7.055143 9.703362 8.132267 9.405405 40 H 11.149429 10.262833 12.389807 11.595012 12.599714 41 H 11.223668 9.517519 12.161544 10.599235 11.882330 42 H 9.151795 8.584019 10.278370 9.774510 10.567630 43 H 2.916965 4.325222 4.253996 5.325393 5.300530 44 H 9.582610 8.226168 10.304301 9.050315 10.063795 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146667 3.397595 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384842 3.251646 0.000000 34 H 10.016993 2.606215 1.778850 0.000000 35 H 8.269222 3.059450 4.266826 4.749618 0.000000 36 H 9.998126 2.496746 4.716834 4.526853 1.776020 37 H 9.044961 2.473781 4.854942 4.877591 1.774120 38 H 8.742533 4.034329 2.601247 3.460971 3.493050 39 H 10.556000 4.319703 4.530220 4.581098 3.546425 40 H 13.958625 4.494195 6.149632 4.650788 6.437651 41 H 13.028857 5.806662 6.602041 6.115929 5.556286 42 H 11.842633 4.914947 3.580115 2.546624 6.846558 43 H 6.634818 5.143027 4.667063 5.398033 5.927131 44 H 11.047567 6.969084 4.766396 5.189973 7.122488 45 H 4.580812 6.844864 5.865848 7.050661 6.737490 46 H 4.596481 5.573976 4.588266 6.089832 3.781717 47 H 2.676233 8.956401 7.684960 9.113124 8.222553 48 H 2.676185 8.049023 6.780438 8.413860 6.059033 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990477 4.822313 0.000000 39 H 3.172069 4.712611 2.411790 0.000000 40 H 4.930470 6.132237 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498499 4.300606 42 H 6.420130 7.187039 4.508409 5.357721 4.702280 43 H 6.815463 5.592504 6.667483 8.347230 9.355086 44 H 7.266485 8.339002 3.662843 4.660628 7.154874 45 H 8.032701 6.783859 7.431872 9.306693 11.177763 46 H 5.499918 4.866852 4.470455 6.054677 9.518189 47 H 9.758755 8.563467 8.810099 10.753458 13.285550 48 H 7.825615 7.159737 6.524808 8.119471 11.945119 41 42 43 44 45 41 H 0.000000 42 H 6.242874 0.000000 43 H 10.485523 7.610379 0.000000 44 H 5.806682 4.167878 9.291122 0.000000 45 H 11.654236 9.146105 2.249347 10.006657 0.000000 46 H 8.509551 8.080305 4.798977 7.538866 4.298494 47 H 13.206993 11.060146 4.700282 11.197270 2.451451 48 H 10.551843 10.217394 6.348167 9.072769 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741429 0.0622862 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2517609603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1345 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2913 1151. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000427 -0.000003136 -0.000002171 2 9 0.000000285 -0.000002304 -0.000000820 3 9 -0.000000182 0.000001429 -0.000000227 4 8 -0.000000197 0.000001447 0.000000581 5 7 0.000000158 -0.000001114 0.000002824 6 7 -0.000000041 -0.000000284 -0.000001359 7 7 -0.000000267 0.000000356 0.000003814 8 7 -0.000000073 -0.000000981 0.000005131 9 7 -0.000000211 0.000002445 -0.000000040 10 6 0.000000002 0.000000061 0.000000138 11 6 0.000000107 -0.000000344 -0.000001608 12 6 0.000000105 -0.000001333 0.000001329 13 6 -0.000000075 0.000000437 -0.000000082 14 6 -0.000000013 0.000001101 -0.000002869 15 6 0.000000231 -0.000001066 -0.000001681 16 6 0.000000146 -0.000000773 -0.000000324 17 6 -0.000000243 0.000001979 0.000000346 18 6 0.000000141 -0.000001185 -0.000001477 19 6 0.000000089 -0.000000476 -0.000000458 20 6 -0.000000282 0.000002363 0.000000258 21 6 0.000000093 -0.000001857 0.000003856 22 6 0.000000427 -0.000002851 -0.000001799 23 6 -0.000000135 0.000001138 -0.000000231 24 6 0.000000095 -0.000000468 -0.000001113 25 6 -0.000000213 0.000000215 0.000005205 26 6 0.000000332 -0.000001344 -0.000001234 27 6 -0.000000089 0.000001259 -0.000000883 28 6 0.000000128 -0.000000555 -0.000001202 29 6 0.000000036 0.000001969 -0.000000321 30 6 0.000000040 0.000001087 -0.000000625 31 6 -0.000000648 0.000001646 -0.000000051 32 1 0.000000251 -0.000001348 -0.000002152 33 1 0.000000097 -0.000001490 0.000001438 34 1 0.000000271 -0.000002490 0.000000864 35 1 -0.000000159 0.000002063 -0.000002444 36 1 -0.000000076 0.000001582 -0.000002909 37 1 0.000000057 0.000000731 -0.000004102 38 1 -0.000000240 0.000001552 0.000001796 39 1 -0.000000369 0.000002940 0.000000650 40 1 0.000000186 -0.000001440 -0.000000826 41 1 -0.000000448 0.000003579 0.000000520 42 1 0.000000216 -0.000003045 0.000003491 43 1 0.000000570 -0.000003822 -0.000001955 44 1 -0.000000361 0.000001192 0.000006067 45 1 0.000000356 -0.000002651 -0.000001553 46 1 -0.000000228 0.000001908 -0.000000645 47 1 0.000000134 -0.000001351 -0.000001051 48 1 -0.000000426 0.000003231 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 RMS 0.000001643 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 0.000000046 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 3.73D-11 DEPred=-1.22D-12 R=-3.05D+01 Trust test=-3.05D+01 RLast= 2.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.50419218D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47001 0.52999 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 0.00000 -0.00000 2.73982 R9 2.53603 0.00000 -0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 -0.00000 0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 0.00000 -0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 -0.00000 0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 0.00000 -0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86956 0.00000 -0.00000 0.00000 -0.00000 1.86956 A3 2.09797 0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 0.00000 -0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 0.00000 -0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92019 0.00000 -0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 0.00000 -0.00000 0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 0.00000 1.89620 A25 1.94532 0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 0.00000 -0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 -0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 -0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 -0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 0.00000 -0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 -0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 -0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 -0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 -0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 0.00000 2.14405 A56 2.21205 0.00000 -0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 -0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 0.00000 2.07161 A66 2.00193 0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 0.00000 -0.00000 0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 0.00000 -0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 -0.00000 0.00000 0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00000 0.00000 3.14047 D5 -2.80481 0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 -0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00000 0.00000 -0.92454 D31 1.24659 0.00000 0.00000 0.00000 0.00000 1.24660 D32 -2.98885 0.00000 0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 0.00000 0.00000 -2.99464 D34 -0.82351 0.00000 0.00000 0.00000 0.00000 -0.82350 D35 1.22423 0.00000 0.00000 0.00000 0.00000 1.22424 D36 1.17167 0.00000 0.00000 0.00000 0.00000 1.17167 D37 -2.94039 0.00000 0.00000 0.00000 0.00000 -2.94038 D38 -0.89265 -0.00000 0.00000 0.00000 0.00000 -0.89264 D39 1.15748 -0.00000 -0.00000 -0.00000 -0.00000 1.15747 D40 -0.92715 0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98933 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92717 0.00000 0.00000 0.00001 0.00001 1.92718 D64 -1.24576 0.00000 0.00000 0.00001 0.00001 -1.24574 D65 -2.17267 -0.00000 0.00000 0.00001 0.00001 -2.17266 D66 0.93758 0.00000 0.00000 0.00001 0.00001 0.93759 D67 -0.11053 -0.00000 0.00000 0.00001 0.00001 -0.11052 D68 2.99973 0.00000 0.00000 0.00001 0.00001 2.99974 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 -0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 -0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12054 -0.00000 -0.00001 -0.00000 -0.00001 -3.12055 D90 0.02137 -0.00000 -0.00001 -0.00000 -0.00001 0.02136 D91 0.01993 -0.00000 -0.00001 -0.00000 -0.00001 0.01993 D92 -3.12134 -0.00000 -0.00001 0.00000 -0.00001 -3.12135 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 0.00199 0.00000 -0.00000 0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13989 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 0.00000 0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 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 0.000016 0.000004 NO Predicted change in Energy=-4.286962D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713799 2.562420 2 9 0 -3.569247 -1.143963 1.731350 3 9 0 -7.010176 -1.112382 -1.438993 4 8 0 -0.873668 0.291267 -1.258019 5 7 0 -2.131461 2.040653 0.731695 6 7 0 1.550470 -1.017450 0.229468 7 7 0 -1.824190 2.743502 -0.380960 8 7 0 -3.485726 3.761326 0.752651 9 7 0 8.661932 0.927562 -1.671003 10 6 0 -1.561456 -0.209442 -0.138603 11 6 0 -0.886587 -1.561877 0.255930 12 6 0 -1.438697 0.801546 1.026235 13 6 0 -3.038262 -0.457414 -0.476343 14 6 0 -0.805194 -2.513045 -0.941189 15 6 0 0.478582 -1.382903 0.865901 16 6 0 -3.968997 -0.908061 0.461431 17 6 0 -3.519368 -0.241664 -1.770110 18 6 0 2.652343 -0.968161 1.054875 19 6 0 -5.304113 -1.135604 0.170111 20 6 0 -4.850934 -0.455905 -2.113843 21 6 0 -3.122951 2.659230 1.391460 22 6 0 2.404348 -1.315424 2.360715 23 6 0 -5.722302 -0.899855 -1.131289 24 6 0 3.949163 -0.565486 0.491103 25 6 0 -2.666634 3.762964 -0.324935 26 6 0 5.113447 -0.519658 1.274034 27 6 0 4.034992 -0.215446 -0.865049 28 6 0 6.325583 -0.136948 0.724164 29 6 0 5.242175 0.168879 -1.426838 30 6 0 6.397471 0.210540 -0.633509 31 6 0 7.645515 0.605717 -1.205346 32 1 0 -1.526745 -2.011924 1.020652 33 1 0 -0.380792 1.026745 1.183417 34 1 0 -1.859959 0.400825 1.948005 35 1 0 -0.152251 -2.099662 -1.711253 36 1 0 -1.796761 -2.677393 -1.370579 37 1 0 -0.403621 -3.479059 -0.624249 38 1 0 -1.072803 1.246458 -1.314450 39 1 0 -2.815692 0.097142 -2.521984 40 1 0 -5.988984 -1.484012 0.933925 41 1 0 -5.210755 -0.284921 -3.122152 42 1 0 -3.536280 2.282153 2.316580 43 1 0 3.087457 -1.360535 3.196785 44 1 0 -2.681026 4.529537 -1.087685 45 1 0 5.079857 -0.785886 2.325189 46 1 0 3.137087 -0.249202 -1.471476 47 1 0 7.218655 -0.105689 1.339043 48 1 0 5.296509 0.437541 -2.476506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610605 4.273448 6.297596 0.000000 5 N 5.075406 3.634325 6.201240 2.932806 0.000000 6 N 2.562361 5.336961 8.722238 3.130782 4.812570 7 N 5.930087 4.755993 6.548415 2.772397 1.351449 8 N 7.155945 5.002668 6.401413 4.786120 2.189792 9 N 9.352613 12.863475 15.806018 9.565725 11.113472 10 C 3.861223 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369706 2.392979 3.841130 12 C 3.672113 2.970090 6.386067 2.407791 1.449849 13 C 5.017565 2.372172 4.139056 2.420126 2.919243 14 C 3.916352 4.081279 6.380554 2.822983 5.029282 15 C 1.749924 4.146204 7.840103 3.023650 4.307095 16 C 5.229513 1.352089 3.591953 3.738444 3.484896 17 C 6.259355 3.616193 3.612967 2.746995 3.659820 18 C 2.537978 6.260727 9.980203 4.400953 5.660581 19 C 6.536790 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958776 3.844345 6.111223 4.205504 1.342007 22 C 1.711966 6.009105 10.154422 5.140241 5.872863 23 C 7.497862 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641946 11.141431 5.201264 6.619957 25 C 7.072225 5.396383 6.623933 4.017220 2.090271 26 C 4.702261 8.717114 12.437608 6.550911 7.703117 27 C 4.977247 8.088750 11.096380 4.950366 6.757566 28 C 6.077373 9.996807 13.545228 7.479413 8.732902 29 C 6.294724 9.451924 12.319168 6.119397 7.907800 30 C 6.767010 10.332604 13.496812 7.298355 8.829256 31 C 8.191563 11.724183 14.757905 8.525147 10.069778 32 H 2.767124 2.330292 6.076763 3.305078 4.107622 33 H 3.270266 3.895954 7.443228 2.597011 2.072897 34 H 3.416080 2.314083 6.347149 3.356093 2.059650 35 H 4.385225 4.943757 6.933973 2.538189 5.198795 36 H 4.784491 3.887811 5.443679 3.110902 5.176054 37 H 3.821732 4.585052 7.064810 3.852007 5.940642 38 H 5.207864 4.606869 6.389995 0.977358 2.436844 39 H 6.469664 4.494333 4.497723 2.325242 3.851212 40 H 6.938360 2.570340 2.609920 5.841463 5.229211 41 H 8.360995 5.195092 2.599159 4.755767 5.453667 42 H 5.866374 3.475896 6.139638 4.881689 2.131596 43 H 2.446067 6.819539 11.113695 6.185809 6.699391 44 H 8.005356 6.397226 7.120127 4.610693 3.131567 45 H 4.432916 8.676858 12.666672 7.031649 7.907695 46 H 4.909960 7.485560 10.183962 4.052632 6.152641 47 H 6.775318 10.844849 14.532397 8.508113 9.612509 48 H 7.118628 9.940263 12.447216 6.291040 8.248469 6 7 8 9 10 6 N 0.000000 7 N 5.089765 0.000000 8 N 6.962304 2.254271 0.000000 9 N 7.613657 10.720103 12.707081 0.000000 10 C 3.236114 2.974499 4.501571 10.399938 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588690 2.428991 3.609082 10.455318 1.547260 13 C 4.676352 3.424754 4.416833 11.842294 1.535094 14 C 3.025954 5.383632 7.030083 10.099351 2.553951 15 C 1.299056 4.887191 6.495510 8.873633 2.558866 16 C 5.525422 4.317840 4.703354 12.940525 2.577666 17 C 5.504853 3.703321 4.731742 12.237687 2.548779 18 C 1.377625 5.989775 7.754693 6.865810 4.444789 19 C 6.855858 5.240326 5.256026 14.237162 3.867889 20 C 6.839913 4.732893 5.278789 13.590719 3.844864 21 C 6.058800 2.198944 1.324499 12.298814 3.606749 22 C 2.315191 6.470873 7.940543 7.774516 4.816367 23 C 7.399912 5.388165 5.502554 14.509891 4.332982 24 C 2.454884 6.711297 8.606235 5.395748 5.557897 25 C 6.398725 1.323689 1.353553 11.755331 4.127486 26 C 3.746161 7.843343 9.620002 4.833160 6.829796 27 C 2.830906 6.581772 8.659841 4.833696 5.643402 28 C 4.880749 8.714189 10.557420 3.511202 7.934419 29 C 4.216565 7.593159 9.686697 3.511403 6.934845 30 C 5.074062 8.606706 10.592785 2.591969 7.985351 31 C 6.468612 9.742949 11.734400 1.163411 9.304340 32 H 3.329294 4.966596 6.102446 10.940509 2.143366 33 H 2.969600 2.734580 4.159820 9.483059 2.160987 34 H 4.073806 3.303558 3.919816 11.139339 2.194416 35 H 2.799436 5.293515 7.178722 9.319632 2.834082 36 H 4.064421 5.510554 6.986974 11.066627 2.768378 37 H 3.256812 6.387290 7.988641 10.134015 3.502403 38 H 3.793484 1.917584 4.052118 9.746481 1.934177 39 H 5.279789 3.545460 4.959679 11.539048 2.710647 40 H 7.586653 6.078348 5.814872 15.074837 4.730523 41 H 7.581828 5.306063 5.861905 14.000979 4.714302 42 H 6.412366 3.228129 2.153226 12.904732 4.016951 43 H 3.359316 7.332643 8.684122 7.746324 5.836285 44 H 7.099966 2.103223 2.150471 11.915418 4.961059 45 H 4.111234 8.212532 9.824419 5.633536 7.107011 46 H 2.449647 5.895742 8.055602 5.652301 4.884101 47 H 5.847289 9.635837 11.396553 3.494429 8.904188 48 H 4.844802 7.772588 9.929886 3.495001 7.274343 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814835 4.491105 17 C 3.574819 3.638272 1.397084 3.634971 4.922863 18 C 3.676253 4.457498 5.915105 4.280830 2.221027 19 C 4.438874 4.407600 2.451923 4.834522 5.829651 20 C 4.749215 4.804647 2.442783 4.687745 6.175916 21 C 4.910040 2.533988 3.634465 6.129085 5.439310 22 C 3.914219 4.586000 6.197345 4.757944 2.438770 23 C 5.074129 5.089101 2.797995 5.178462 6.532462 24 C 4.942932 5.584279 7.054909 5.333700 3.585189 25 C 5.644457 3.479007 4.239413 6.575181 6.147391 26 C 6.174396 6.688615 8.337749 6.626547 4.732203 27 C 5.224118 5.879838 7.088057 5.358373 4.123978 28 C 7.366482 7.826625 9.445925 7.698521 5.979960 29 C 6.587029 7.145060 8.358309 6.633193 5.509674 30 C 7.549177 8.031784 9.460651 7.706554 6.310352 31 C 8.923596 9.356346 10.761263 9.011712 7.720726 32 H 1.094140 2.814853 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150203 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133912 35 H 2.167550 4.191156 3.542745 1.090972 2.748348 36 H 2.172171 4.239804 2.696161 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222966 2.410525 2.732880 3.787453 3.751568 39 H 3.767041 3.870679 2.131130 3.654324 4.951822 40 H 5.147834 5.092878 3.427757 5.607730 6.468714 41 H 5.633870 5.711213 3.427796 5.397231 7.034109 42 H 5.103304 2.873507 3.943814 6.408261 5.626386 43 H 4.947948 5.465523 7.199439 5.796882 3.498536 44 H 6.490811 4.462057 5.036967 7.289592 6.982590 45 H 6.362582 6.833649 8.594203 6.948822 4.863917 46 H 4.571324 5.317934 6.258480 4.576873 3.717023 47 H 8.305936 8.710377 10.422269 8.681992 6.876317 48 H 7.049437 7.600308 8.618004 6.949384 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648152 6.826298 0.000000 19 C 1.385344 2.783685 8.007249 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782369 4.309045 6.828270 4.544220 4.997714 22 C 6.662789 7.301170 1.373794 8.015700 8.567354 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925623 7.810051 1.470282 9.276378 9.178206 25 C 4.912535 4.341974 7.251133 5.585458 5.076437 26 C 9.126992 9.158034 2.511219 10.493979 10.524765 27 C 8.142672 7.608428 2.482822 9.441246 8.976468 28 C 10.326762 10.156546 3.780605 11.685637 11.535621 29 C 9.464199 8.777871 3.762844 10.745982 10.135739 30 C 10.483979 9.991999 4.273870 11.806142 11.364953 31 C 11.830747 11.211228 5.702408 13.138377 12.574326 32 H 2.737853 3.859108 4.307596 3.969870 4.826643 33 H 4.140044 4.492533 3.632640 5.471895 5.749117 34 H 2.893291 4.121991 4.799236 4.169379 5.116496 35 H 4.550607 3.846179 4.098476 5.568718 4.994161 36 H 3.347447 3.009945 5.347787 4.129450 3.849081 37 H 4.527763 4.636981 4.296857 5.489773 5.580048 38 H 4.022890 2.899623 4.939124 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867723 2.148174 40 H 2.152979 3.867071 8.657555 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715682 4.803226 7.103202 4.406090 5.371585 43 H 7.581585 8.340986 2.220599 8.923552 9.593705 44 H 5.798802 4.892125 7.953620 6.368396 5.533185 45 H 9.239604 9.540143 2.745860 10.611008 10.882762 46 H 7.393690 6.663155 2.671016 8.644905 8.016473 47 H 11.250670 11.179913 4.655730 12.619305 12.558665 48 H 9.812835 8.870175 4.630148 11.038684 10.193153 21 22 23 24 25 21 C 0.000000 22 C 6.876654 0.000000 23 C 5.078186 8.854899 0.000000 24 C 7.824592 2.538564 9.812298 0.000000 25 C 2.091044 7.662741 5.632867 7.947966 0.000000 26 C 8.829347 3.025448 11.106016 1.403795 9.023703 27 C 8.036899 3.778161 9.784890 1.403225 7.812250 28 C 9.876168 4.409443 12.213773 2.425971 9.857478 29 C 9.171695 4.960038 11.020404 2.426864 8.756763 30 C 10.036684 5.219097 12.180708 2.803780 9.740274 31 C 11.265886 6.624002 13.452538 4.232337 10.820525 32 H 4.950258 4.211220 4.844610 5.688424 6.038152 33 H 3.198082 3.824760 6.131997 4.665084 3.871317 34 H 2.646750 4.615209 5.107985 6.066483 4.137748 35 H 6.410846 4.871566 5.727247 4.901598 6.527969 36 H 6.153632 5.781594 4.315874 6.398566 6.582419 37 H 7.009738 4.634223 5.932769 5.355338 7.593267 38 H 3.677089 5.671036 5.124260 5.635894 3.138828 39 H 4.687617 7.285939 3.372894 7.435122 4.276388 40 H 5.058650 8.515408 2.162745 9.990323 6.336679 41 H 5.779243 9.439998 2.145544 9.850809 5.539165 42 H 1.081145 6.945183 5.176067 8.214211 3.150664 43 H 7.614911 1.080595 9.826306 2.948789 8.471264 44 H 3.136798 8.480334 6.223307 8.509479 1.081494 45 H 8.945766 2.727640 11.342260 2.165853 9.366072 46 H 7.472848 4.044678 8.889761 2.147374 7.148091 47 H 10.704968 5.068020 13.198546 3.408811 10.744963 48 H 9.528083 5.902219 11.180896 3.410001 8.893781 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520930 8.394569 33 H 5.708435 5.023783 6.822064 6.258364 7.064861 34 H 7.066110 6.560754 8.293978 7.866617 8.653645 35 H 6.255871 4.668975 7.193457 5.858925 7.028330 36 H 7.707190 6.350282 8.764375 7.592829 8.719453 37 H 6.542139 5.514566 7.633486 6.769536 7.737447 38 H 6.934631 5.331856 7.797812 6.407243 7.572437 39 H 8.812573 7.055141 9.703359 8.132265 9.405402 40 H 11.149423 10.262829 12.389800 11.595007 12.599707 41 H 11.223668 9.517520 12.161544 10.599235 11.882329 42 H 9.151766 8.583992 10.278335 9.774476 10.567592 43 H 2.916965 4.325222 4.253996 5.325393 5.300530 44 H 9.582583 8.226137 10.304265 9.050275 10.063753 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872975 2.146668 3.397595 47 H 2.146508 3.873729 1.084726 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384811 3.251648 0.000000 34 H 10.016967 2.606218 1.778850 0.000000 35 H 8.269230 3.059450 4.266822 4.749618 0.000000 36 H 9.998135 2.496746 4.716832 4.526855 1.776020 37 H 9.044980 2.473780 4.854941 4.877592 1.774120 38 H 8.742513 4.034330 2.601248 3.460971 3.493048 39 H 10.555996 4.319700 4.530221 4.581097 3.546428 40 H 13.958618 4.494195 6.149632 4.650787 6.437658 41 H 13.028856 5.806660 6.602041 6.115928 5.556293 42 H 11.842590 4.914953 3.580113 2.546624 6.846560 43 H 6.634817 5.143026 4.667066 5.398033 5.927129 44 H 11.047519 6.969086 4.766396 5.189974 7.122486 45 H 4.580812 6.844865 5.865830 7.050645 6.737494 46 H 4.596481 5.573977 4.588242 6.089815 3.781724 47 H 2.676232 8.956402 7.684935 9.113102 8.222560 48 H 2.676185 8.049024 6.780409 8.413838 6.059042 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990472 4.822311 0.000000 39 H 3.172065 4.712610 2.411790 0.000000 40 H 4.930480 6.132242 6.056359 4.951074 0.000000 41 H 4.521868 6.288925 4.768182 2.498500 4.300607 42 H 6.420137 7.187043 4.508410 5.357725 4.702286 43 H 6.815461 5.592501 6.667489 8.347234 9.355082 44 H 7.266484 8.339001 3.662842 4.660630 7.154877 45 H 8.032707 6.783870 7.431865 9.306692 11.177756 46 H 5.499923 4.866866 4.470440 6.054676 9.518187 47 H 9.758762 8.563483 8.810085 10.753455 13.285542 48 H 7.825622 7.159755 6.524788 8.119467 11.945114 41 42 43 44 45 41 H 0.000000 42 H 6.242879 0.000000 43 H 10.485525 7.610376 0.000000 44 H 5.806685 4.167878 9.291126 0.000000 45 H 11.654235 9.146078 2.249346 10.006635 0.000000 46 H 8.509552 8.080281 4.798977 7.538838 4.298494 47 H 13.206992 11.060108 4.700282 11.197233 2.451451 48 H 10.551844 10.217359 6.348167 9.072724 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741425 0.0622863 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2522226714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2280. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2280. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3374 2809. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000472 -0.000003140 -0.000002045 2 9 0.000000312 -0.000002317 -0.000000733 3 9 -0.000000149 0.000001433 -0.000000237 4 8 -0.000000205 0.000001509 0.000000619 5 7 -0.000000144 -0.000000882 0.000003020 6 7 0.000000157 -0.000000209 -0.000001381 7 7 -0.000000109 0.000000351 0.000003726 8 7 -0.000000078 -0.000001224 0.000005392 9 7 -0.000000317 0.000002388 0.000000010 10 6 -0.000000039 0.000000088 0.000000052 11 6 0.000000112 -0.000000413 -0.000001731 12 6 0.000000115 -0.000001361 0.000001305 13 6 -0.000000044 0.000000410 0.000000064 14 6 -0.000000039 0.000001100 -0.000002838 15 6 0.000000131 -0.000001071 -0.000001628 16 6 0.000000087 -0.000000750 -0.000000539 17 6 -0.000000237 0.000002002 0.000000346 18 6 0.000000266 -0.000001211 -0.000001428 19 6 0.000000067 -0.000000464 -0.000000549 20 6 -0.000000284 0.000002358 0.000000256 21 6 0.000000097 -0.000001933 0.000003843 22 6 0.000000370 -0.000002795 -0.000001880 23 6 -0.000000127 0.000001082 -0.000000069 24 6 0.000000084 -0.000000438 -0.000001198 25 6 -0.000000163 0.000000279 0.000005000 26 6 0.000000127 -0.000001375 -0.000001266 27 6 -0.000000142 0.000001183 -0.000000636 28 6 0.000000097 -0.000000683 -0.000000826 29 6 -0.000000392 0.000001945 -0.000000514 30 6 -0.000000163 0.000001012 -0.000000528 31 6 0.000000066 0.000001891 -0.000000375 32 1 0.000000230 -0.000001343 -0.000002124 33 1 0.000000142 -0.000001499 0.000001429 34 1 0.000000267 -0.000002501 0.000000878 35 1 -0.000000157 0.000002073 -0.000002439 36 1 -0.000000083 0.000001577 -0.000002912 37 1 0.000000067 0.000000716 -0.000004098 38 1 -0.000000249 0.000001533 0.000001802 39 1 -0.000000377 0.000002955 0.000000638 40 1 0.000000214 -0.000001436 -0.000000846 41 1 -0.000000442 0.000003580 0.000000519 42 1 0.000000261 -0.000002999 0.000003359 43 1 0.000000492 -0.000003809 -0.000002044 44 1 -0.000000364 0.000001210 0.000006061 45 1 0.000000373 -0.000002658 -0.000001614 46 1 -0.000000185 0.000001926 -0.000000648 47 1 0.000000239 -0.000001348 -0.000001062 48 1 -0.000000357 0.000003258 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006061 RMS 0.000001643 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 0.000000035 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= 5.91D-12 DEPred=-4.29D-12 R=-1.38D+00 Trust test=-1.38D+00 RLast= 3.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.47520097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621609D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 -0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85445 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92019 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 -0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 0.00000 0.00000 1.90526 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 -0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72556 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 -0.00000 -0.00000 -3.11946 D13 2.12778 -0.00000 0.00000 -0.00001 -0.00001 2.12777 D14 -2.06823 -0.00000 0.00000 -0.00001 -0.00001 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00001 -0.00001 -0.01047 D16 -0.00372 0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13712 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92454 -0.00000 0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24659 D32 -2.98885 -0.00000 0.00000 -0.00001 -0.00001 -2.98885 D33 -2.99464 -0.00000 0.00000 -0.00001 -0.00001 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82351 D35 1.22424 -0.00000 0.00000 -0.00001 -0.00001 1.22423 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00001 1.17166 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89264 -0.00000 0.00000 -0.00001 -0.00001 -0.89265 D39 1.15747 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98933 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92718 -0.00000 0.00000 -0.00002 -0.00002 1.92717 D64 -1.24574 -0.00000 0.00000 -0.00002 -0.00002 -1.24576 D65 -2.17266 -0.00000 0.00000 -0.00002 -0.00002 -2.17268 D66 0.93759 -0.00000 0.00000 -0.00002 -0.00002 0.93758 D67 -0.11052 -0.00000 0.00000 -0.00002 -0.00002 -0.11053 D68 2.99974 -0.00000 0.00000 -0.00002 -0.00002 2.99972 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14053 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12055 0.00000 0.00000 0.00001 0.00001 -3.12054 D90 0.02136 0.00000 0.00000 0.00001 0.00001 0.02137 D91 0.01993 0.00000 0.00000 0.00001 0.00001 0.01993 D92 -3.12135 -0.00000 0.00000 0.00000 0.00000 -3.12134 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13989 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.181488D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713755 2.562430 2 9 0 -3.569251 -1.143975 1.731342 3 9 0 -7.010164 -1.112407 -1.439019 4 8 0 -0.873668 0.291292 -1.258006 5 7 0 -2.131486 2.040657 0.731710 6 7 0 1.550476 -1.017438 0.229469 7 7 0 -1.824216 2.743516 -0.380939 8 7 0 -3.485771 3.761313 0.752666 9 7 0 8.661955 0.927496 -1.671025 10 6 0 -1.561458 -0.209428 -0.138596 11 6 0 -0.886582 -1.561860 0.255934 12 6 0 -1.438712 0.801555 1.026247 13 6 0 -3.038260 -0.457410 -0.476344 14 6 0 -0.805184 -2.513025 -0.941187 15 6 0 0.478586 -1.382880 0.865905 16 6 0 -3.968996 -0.908070 0.461422 17 6 0 -3.519362 -0.241657 -1.770113 18 6 0 2.652349 -0.968143 1.054877 19 6 0 -5.304109 -1.135623 0.170095 20 6 0 -4.850924 -0.455908 -2.113853 21 6 0 -3.122989 2.659219 1.391472 22 6 0 2.404351 -1.315387 2.360721 23 6 0 -5.722293 -0.899870 -1.131306 24 6 0 3.949172 -0.565484 0.491100 25 6 0 -2.666672 3.762967 -0.324914 26 6 0 5.113458 -0.519661 1.274029 27 6 0 4.035003 -0.215458 -0.865055 28 6 0 6.325596 -0.136968 0.724155 29 6 0 5.242190 0.168851 -1.426848 30 6 0 6.397487 0.210507 -0.633521 31 6 0 7.645535 0.605666 -1.205363 32 1 0 -1.526737 -2.011912 1.020655 33 1 0 -0.380810 1.026763 1.183435 34 1 0 -1.859974 0.400826 1.948014 35 1 0 -0.152244 -2.099636 -1.711251 36 1 0 -1.796750 -2.677380 -1.370576 37 1 0 -0.403603 -3.479037 -0.624250 38 1 0 -1.072811 1.246481 -1.314433 39 1 0 -2.815686 0.097159 -2.521982 40 1 0 -5.988981 -1.484041 0.933903 41 1 0 -5.210742 -0.284921 -3.122163 42 1 0 -3.536320 2.282131 2.316586 43 1 0 3.087458 -1.360489 3.196793 44 1 0 -2.681068 4.529544 -1.087660 45 1 0 5.079865 -0.785880 2.325187 46 1 0 3.137098 -0.249211 -1.471481 47 1 0 7.218670 -0.105713 1.339033 48 1 0 5.296525 0.437502 -2.476519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610594 4.273448 6.297597 0.000000 5 N 5.075390 3.634323 6.201239 2.932807 0.000000 6 N 2.562361 5.336969 8.722238 3.130787 4.812592 7 N 5.930070 4.755992 6.548415 2.772398 1.351449 8 N 7.155928 5.002662 6.401404 4.786119 2.189792 9 N 9.352613 12.863494 15.806023 9.565743 11.113534 10 C 3.861215 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090011 6.369705 2.392980 3.841130 12 C 3.672097 2.970090 6.386068 2.407791 1.449849 13 C 5.017561 2.372172 4.139056 2.420126 2.919242 14 C 3.916360 4.081272 6.380545 2.822987 5.029283 15 C 1.749924 4.146208 7.840103 3.023646 4.307098 16 C 5.229513 1.352089 3.591953 3.738443 3.484894 17 C 6.259352 3.616193 3.612967 2.746996 3.659819 18 C 2.537978 6.260736 9.980204 4.400953 5.660600 19 C 6.536791 2.333944 2.345295 4.868713 4.524345 20 C 7.405307 4.111162 2.355570 4.136346 4.661052 21 C 5.958760 3.844339 6.111216 4.205503 1.342007 22 C 1.711966 6.009111 10.154423 5.140234 5.872863 23 C 7.497863 3.590255 1.341071 4.994406 5.001142 24 C 3.979086 7.641959 11.141433 5.201271 6.619990 25 C 7.072208 5.396380 6.623928 4.017220 2.090271 26 C 4.702261 8.717128 12.437612 6.550917 7.703152 27 C 4.977248 8.088763 11.096381 4.950379 6.757610 28 C 6.077373 9.996824 13.545232 7.479423 8.732946 29 C 6.294724 9.451940 12.319170 6.119413 7.907853 30 C 6.767011 10.332621 13.496816 7.298369 8.829308 31 C 8.191564 11.724201 14.757909 8.525164 10.069836 32 H 2.767126 2.330291 6.076765 3.305078 4.107618 33 H 3.270248 3.895955 7.443228 2.597009 2.072897 34 H 3.416066 2.314084 6.347151 3.356093 2.059650 35 H 4.385233 4.943751 6.933960 2.538192 5.198797 36 H 4.784497 3.887799 5.443668 3.110911 5.176053 37 H 3.821745 4.585047 7.064803 3.852010 5.940642 38 H 5.207850 4.606869 6.389995 0.977358 2.436845 39 H 6.469659 4.494334 4.497723 2.325243 3.851211 40 H 6.938363 2.570340 2.609920 5.841463 5.229210 41 H 8.360993 5.195092 2.599159 4.755767 5.453666 42 H 5.866360 3.475888 6.139629 4.881687 2.131596 43 H 2.446067 6.819545 11.113697 6.185800 6.699388 44 H 8.005339 6.397223 7.120122 4.610694 3.131566 45 H 4.432916 8.676871 12.666676 7.031651 7.907722 46 H 4.909961 7.485572 10.183962 4.052648 6.152684 47 H 6.775318 10.844866 14.532403 8.508122 9.612553 48 H 7.118628 9.940279 12.447218 6.291060 8.248527 6 7 8 9 10 6 N 0.000000 7 N 5.089786 0.000000 8 N 6.962327 2.254271 0.000000 9 N 7.613657 10.720169 12.707166 0.000000 10 C 3.236123 2.974500 4.501568 10.399958 0.000000 11 C 2.497268 4.452081 5.944637 10.054085 1.562109 12 C 3.588710 2.428991 3.609081 10.455363 1.547260 13 C 4.676356 3.424753 4.416827 11.842308 1.535094 14 C 3.025946 5.383635 7.030079 10.099335 2.553951 15 C 1.299056 4.887194 6.495513 8.873634 2.558866 16 C 5.525427 4.317839 4.703346 12.940540 2.577666 17 C 5.504855 3.703321 4.731735 12.237697 2.548779 18 C 1.377625 5.989792 7.754715 6.865811 4.444794 19 C 6.855861 5.240326 5.256018 14.237174 3.867888 20 C 6.839913 4.732892 5.278781 13.590726 3.844864 21 C 6.058823 2.198945 1.324499 12.298888 3.606746 22 C 2.315191 6.470870 7.940546 7.774517 4.816365 23 C 7.399913 5.388165 5.502546 14.509899 4.332982 24 C 2.454884 6.711329 8.606275 5.395748 5.557908 25 C 6.398747 1.323689 1.353553 11.755412 4.127485 26 C 3.746161 7.843376 9.620047 4.833160 6.829806 27 C 2.830906 6.581818 8.659895 4.833696 5.643417 28 C 4.880749 8.714233 10.557478 3.511202 7.934433 29 C 4.216565 7.593215 9.686763 3.511404 6.934862 30 C 5.074063 8.606760 10.592853 2.591969 7.985368 31 C 6.468613 9.743011 11.734478 1.163411 9.304359 32 H 3.329293 4.966594 6.102440 10.940508 2.143366 33 H 2.969626 2.734579 4.159821 9.483111 2.160987 34 H 4.073824 3.303558 3.919815 11.139381 2.194416 35 H 2.799430 5.293519 7.178720 9.319617 2.834081 36 H 4.064416 5.510558 6.986968 11.066613 2.768379 37 H 3.256797 6.387292 7.988638 10.133983 3.502404 38 H 3.793494 1.917586 4.052118 9.746516 1.934177 39 H 5.279790 3.545459 4.959673 11.539057 2.710647 40 H 7.586656 6.078347 5.814864 15.074849 4.730523 41 H 7.581827 5.306063 5.861897 14.000982 4.714302 42 H 6.412388 3.228129 2.153226 12.904805 4.016947 43 H 3.359316 7.332636 8.684121 7.746324 5.836281 44 H 7.099987 2.103223 2.150471 11.915504 4.961059 45 H 4.111233 8.212557 9.824456 5.633537 7.107018 46 H 2.449647 5.895789 8.055652 5.652301 4.884116 47 H 5.847289 9.635880 11.396613 3.494429 8.904201 48 H 4.844802 7.772651 9.929959 3.495001 7.274362 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531156 3.906226 3.070548 0.000000 15 C 1.505915 2.910928 3.876382 2.488147 0.000000 16 C 3.157681 3.105508 1.395984 3.814827 4.491107 17 C 3.574819 3.638272 1.397084 3.634968 4.922862 18 C 3.676253 4.457514 5.915109 4.280825 2.221027 19 C 4.438873 4.407601 2.451923 4.834513 5.829653 20 C 4.749214 4.804647 2.442783 4.687739 6.175915 21 C 4.910038 2.533987 3.634459 6.129081 5.439313 22 C 3.914219 4.586000 6.197344 4.757946 2.438770 23 C 5.074128 5.089101 2.797996 5.178454 6.532462 24 C 4.942932 5.584306 7.054916 5.333691 3.585189 25 C 5.644457 3.479006 4.239410 6.575182 6.147393 26 C 6.174396 6.688642 8.337757 6.626538 4.732203 27 C 5.224118 5.879872 7.088066 5.358360 4.123978 28 C 7.366482 7.826658 9.445935 7.698509 5.979960 29 C 6.587029 7.145099 8.358320 6.633178 5.509674 30 C 7.549177 8.031823 9.460663 7.706540 6.310352 31 C 8.923596 9.356389 10.761277 9.011696 7.720727 32 H 1.094141 2.814849 2.634803 2.149553 2.107356 33 H 2.795896 1.092971 3.466941 4.150207 2.577939 34 H 2.768170 1.089816 2.828859 4.236815 3.133917 35 H 2.167550 4.191159 3.542738 1.090972 2.748349 36 H 2.172171 4.239804 2.696157 1.092973 3.443070 37 H 2.164153 4.703090 4.011673 1.093112 2.718950 38 H 3.222967 2.410524 2.732879 3.787456 3.751566 39 H 3.767042 3.870679 2.131131 3.654325 4.951820 40 H 5.147832 5.092879 3.427757 5.607720 6.468715 41 H 5.633869 5.711213 3.427796 5.397226 7.034107 42 H 5.103300 2.873506 3.943807 6.408254 5.626389 43 H 4.947948 5.465521 7.199438 5.796885 3.498535 44 H 6.490812 4.462057 5.036964 7.289594 6.982592 45 H 6.362581 6.833670 8.594209 6.948815 4.863916 46 H 4.571324 5.317969 6.258489 4.576860 3.717023 47 H 8.305936 8.710410 10.422279 8.681980 6.876317 48 H 7.049437 7.600351 8.618017 6.949368 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648158 6.826299 0.000000 19 C 1.385344 2.783685 8.007253 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782363 4.309038 6.828292 4.544213 4.997707 22 C 6.662792 7.301168 1.373794 8.015704 8.567353 23 C 2.368734 2.386258 8.655558 1.387120 1.386285 24 C 7.925632 7.810054 1.470282 9.276384 9.178207 25 C 4.912531 4.341969 7.251152 5.585454 5.076432 26 C 9.127002 9.158038 2.511219 10.493987 10.524767 27 C 8.142681 7.608432 2.482822 9.441252 8.976470 28 C 10.326774 10.156551 3.780605 11.685647 11.535625 29 C 9.464210 8.777878 3.762844 10.745990 10.135742 30 C 10.483992 9.992006 4.273870 11.806151 11.364957 31 C 11.830761 11.211236 5.702409 13.138388 12.574331 32 H 2.737853 3.859111 4.307596 3.969871 4.826646 33 H 4.140044 4.492532 3.632661 5.471896 5.749117 34 H 2.893292 4.121992 4.799253 4.169381 5.116497 35 H 4.550597 3.846171 4.098474 5.568707 4.994149 36 H 3.347436 3.009945 5.347784 4.129437 3.849076 37 H 4.527757 4.636980 4.296847 5.489766 5.580045 38 H 4.022890 2.899623 4.939130 5.077610 4.220349 39 H 3.352806 1.084095 6.620286 3.867723 2.148173 40 H 2.152978 3.867071 8.657561 1.083442 3.411898 41 H 3.843479 2.165798 8.929874 3.401672 1.084156 42 H 3.715673 4.803219 7.103225 4.406081 5.371577 43 H 7.581588 8.340983 2.220599 8.923556 9.593703 44 H 5.798798 4.892120 7.953638 6.368391 5.533180 45 H 9.239613 9.540145 2.745859 10.611016 10.882764 46 H 7.393699 6.663159 2.671016 8.644910 8.016475 47 H 11.250683 11.179919 4.655730 12.619315 12.558669 48 H 9.812846 8.870182 4.630147 11.038693 10.193157 21 22 23 24 25 21 C 0.000000 22 C 6.876657 0.000000 23 C 5.078179 8.854900 0.000000 24 C 7.824630 2.538564 9.812301 0.000000 25 C 2.091044 7.662740 5.632862 7.948004 0.000000 26 C 8.829389 3.025448 11.106021 1.403795 9.023743 27 C 8.036947 3.778161 9.784893 1.403225 7.812302 28 C 9.876221 4.409443 12.213779 2.425971 9.857532 29 C 9.171754 4.960038 11.020408 2.426864 8.756827 30 C 10.036745 5.219097 12.180714 2.803780 9.740338 31 C 11.265955 6.624003 13.452545 4.232337 10.820599 32 H 4.950252 4.211220 4.844612 5.688423 6.038149 33 H 3.198083 3.824760 6.131997 4.665117 3.871317 34 H 2.646749 4.615212 5.107987 6.066509 4.137748 35 H 6.410844 4.871569 5.727235 4.901591 6.527971 36 H 6.153625 5.781595 4.315864 6.398559 6.582420 37 H 7.009734 4.634224 5.932763 5.355319 7.593267 38 H 3.677089 5.671030 5.124261 5.635910 3.138829 39 H 4.687612 7.285935 3.372894 7.435123 4.276384 40 H 5.058644 8.515413 2.162745 9.990330 6.336674 41 H 5.779237 9.439996 2.145544 9.850808 5.539160 42 H 1.081145 6.945189 5.176058 8.214250 3.150664 43 H 7.614912 1.080595 9.826308 2.948789 8.471259 44 H 3.136799 8.480332 6.223303 8.509517 1.081494 45 H 8.945801 2.727640 11.342265 2.165852 9.366103 46 H 7.472894 4.044678 8.889763 2.147374 7.148142 47 H 10.705022 5.068020 13.198553 3.408812 10.745017 48 H 9.528148 5.902219 11.180900 3.410001 8.893854 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718333 2.452913 2.452739 1.428558 32 H 6.810521 6.141343 8.078519 7.520929 8.394568 33 H 5.708468 5.023826 6.822103 6.258412 7.064907 34 H 7.066138 6.560786 8.294011 7.866654 8.653682 35 H 6.255865 4.668963 7.193448 5.858911 7.028317 36 H 7.707182 6.350272 8.764365 7.592817 8.719441 37 H 6.542119 5.514540 7.633462 6.769507 7.737418 38 H 6.934646 5.331882 7.797833 6.407274 7.572465 39 H 8.812575 7.055145 9.703363 8.132270 9.405407 40 H 11.149433 10.262836 12.389811 11.595016 12.599718 41 H 11.223667 9.517519 12.161544 10.599235 11.882330 42 H 9.151809 8.584039 10.278389 9.774533 10.567652 43 H 2.916965 4.325222 4.253996 5.325393 5.300530 44 H 9.582623 8.226190 10.304320 9.050343 10.063820 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146667 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794766 0.000000 33 H 8.384861 3.251645 0.000000 34 H 10.017008 2.606214 1.778850 0.000000 35 H 8.269217 3.059450 4.266828 4.749619 0.000000 36 H 9.998121 2.496745 4.716835 4.526852 1.776020 37 H 9.044949 2.473781 4.854944 4.877591 1.774119 38 H 8.742545 4.034329 2.601247 3.460971 3.493052 39 H 10.556003 4.319704 4.530220 4.581098 3.546422 40 H 13.958630 4.494195 6.149633 4.650789 6.437646 41 H 13.028858 5.806663 6.602040 6.115929 5.556281 42 H 11.842658 4.914944 3.580115 2.546623 6.846556 43 H 6.634818 5.143027 4.667061 5.398033 5.927133 44 H 11.047597 6.969083 4.766396 5.189973 7.122489 45 H 4.580813 6.844863 5.865854 7.050667 6.737489 46 H 4.596481 5.573976 4.588285 6.089846 3.781711 47 H 2.676233 8.956400 7.684973 9.113134 8.222551 48 H 2.676185 8.049023 6.780459 8.413877 6.059026 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990480 4.822314 0.000000 39 H 3.172071 4.712612 2.411789 0.000000 40 H 4.930465 6.132234 6.056359 4.951074 0.000000 41 H 4.521865 6.288922 4.768182 2.498499 4.300606 42 H 6.420126 7.187036 4.508409 5.357719 4.702277 43 H 6.815463 5.592505 6.667480 8.347228 9.355088 44 H 7.266486 8.339003 3.662843 4.660627 7.154873 45 H 8.032700 6.783855 7.431874 9.306693 11.177766 46 H 5.499913 4.866840 4.470468 6.054680 9.518192 47 H 9.758752 8.563459 8.810106 10.753459 13.285554 48 H 7.825609 7.159723 6.524824 8.119474 11.945122 41 42 43 44 45 41 H 0.000000 42 H 6.242871 0.000000 43 H 10.485522 7.610380 0.000000 44 H 5.806680 4.167879 9.291120 0.000000 45 H 11.654235 9.146115 2.249346 10.006665 0.000000 46 H 8.509551 8.080325 4.798977 7.538890 4.298493 47 H 13.206993 11.060164 4.700282 11.197288 2.451451 48 H 10.551844 10.217420 6.348166 9.072802 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741432 0.0622860 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2514807045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1458. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1345 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1345 325. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000408 -0.000003135 -0.000002194 2 9 0.000000289 -0.000002309 -0.000000794 3 9 -0.000000165 0.000001429 -0.000000216 4 8 -0.000000175 0.000001415 0.000000561 5 7 0.000000210 -0.000001213 0.000002827 6 7 -0.000000008 -0.000000300 -0.000001335 7 7 -0.000000289 0.000000400 0.000003768 8 7 -0.000000089 -0.000000942 0.000005088 9 7 -0.000000303 0.000002429 -0.000000001 10 6 0.000000034 0.000000062 0.000000146 11 6 0.000000067 -0.000000319 -0.000001581 12 6 0.000000116 -0.000001343 0.000001320 13 6 -0.000000058 0.000000463 -0.000000143 14 6 -0.000000003 0.000001086 -0.000002894 15 6 0.000000296 -0.000001065 -0.000001676 16 6 0.000000074 -0.000000792 -0.000000263 17 6 -0.000000270 0.000001975 0.000000307 18 6 0.000000054 -0.000001177 -0.000001528 19 6 0.000000107 -0.000000476 -0.000000434 20 6 -0.000000315 0.000002347 0.000000290 21 6 0.000000079 -0.000001808 0.000003856 22 6 0.000000466 -0.000002861 -0.000001816 23 6 -0.000000111 0.000001167 -0.000000313 24 6 0.000000132 -0.000000479 -0.000001069 25 6 -0.000000214 0.000000213 0.000005249 26 6 0.000000241 -0.000001368 -0.000001267 27 6 -0.000000122 0.000001263 -0.000000856 28 6 0.000000085 -0.000000624 -0.000000954 29 6 -0.000000139 0.000001964 -0.000000431 30 6 -0.000000117 0.000001051 -0.000000596 31 6 -0.000000249 0.000001757 -0.000000226 32 1 0.000000253 -0.000001358 -0.000002147 33 1 0.000000102 -0.000001488 0.000001443 34 1 0.000000264 -0.000002500 0.000000876 35 1 -0.000000157 0.000002067 -0.000002445 36 1 -0.000000073 0.000001587 -0.000002905 37 1 0.000000051 0.000000744 -0.000004098 38 1 -0.000000250 0.000001561 0.000001812 39 1 -0.000000360 0.000002937 0.000000660 40 1 0.000000180 -0.000001439 -0.000000823 41 1 -0.000000444 0.000003579 0.000000528 42 1 0.000000209 -0.000003050 0.000003511 43 1 0.000000588 -0.000003825 -0.000001925 44 1 -0.000000362 0.000001179 0.000006077 45 1 0.000000386 -0.000002646 -0.000001564 46 1 -0.000000205 0.000001927 -0.000000635 47 1 0.000000181 -0.000001350 -0.000001061 48 1 -0.000000396 0.000003262 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001643 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 0.000000041 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= -1.09D-11 DEPred=-4.18D-12 R= 2.61D+00 Trust test= 2.61D+00 RLast= 5.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-3.27015793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621611D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 -0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 -0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 -0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 -0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85445 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92019 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 -0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 -0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 -0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 -0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D5 -2.80482 0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72555 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11397 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11946 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12777 0.00000 0.00000 0.00001 0.00001 2.12778 D14 -2.06823 0.00000 0.00000 0.00001 0.00001 -2.06822 D15 -0.01047 0.00000 0.00000 0.00001 0.00001 -0.01046 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13712 0.00000 0.00000 0.00001 0.00001 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00001 0.00001 -0.92453 D31 1.24659 0.00000 0.00000 0.00001 0.00001 1.24660 D32 -2.98885 0.00000 0.00000 0.00001 0.00001 -2.98884 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82351 0.00000 0.00000 0.00001 0.00001 -0.82350 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22424 D36 1.17166 0.00000 0.00000 0.00001 0.00001 1.17167 D37 -2.94039 0.00000 0.00000 0.00001 0.00001 -2.94038 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89264 D39 1.15748 -0.00000 0.00000 -0.00000 -0.00000 1.15747 D40 -0.92715 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12352 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 -0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00001 0.00001 -1.02573 D63 1.92717 0.00000 0.00000 0.00004 0.00004 1.92720 D64 -1.24576 0.00000 0.00000 0.00004 0.00004 -1.24572 D65 -2.17268 0.00000 0.00000 0.00003 0.00003 -2.17264 D66 0.93758 0.00000 0.00000 0.00004 0.00004 0.93761 D67 -0.11053 0.00000 0.00000 0.00003 0.00003 -0.11050 D68 2.99972 0.00000 0.00000 0.00004 0.00004 2.99976 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14053 -0.00000 0.00000 -0.00001 -0.00001 -3.14054 D88 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12054 -0.00000 0.00000 0.00003 0.00003 -3.12051 D90 0.02137 0.00000 0.00000 0.00003 0.00003 0.02140 D91 0.01993 -0.00000 0.00000 0.00003 0.00003 0.01997 D92 -3.12134 0.00000 0.00000 0.00004 0.00004 -3.12131 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00001 0.00001 -3.14101 D102 0.00199 0.00000 0.00000 0.00001 0.00001 0.00199 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D107 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-1.323544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751641 -1.713835 2.562420 2 9 0 -3.569245 -1.143943 1.731361 3 9 0 -7.010185 -1.112366 -1.438970 4 8 0 -0.873666 0.291238 -1.258032 5 7 0 -2.131436 2.040652 0.731670 6 7 0 1.550463 -1.017460 0.229473 7 7 0 -1.824163 2.743488 -0.380993 8 7 0 -3.485683 3.761339 0.752617 9 7 0 8.661906 0.927634 -1.670986 10 6 0 -1.561453 -0.209455 -0.138608 11 6 0 -0.886593 -1.561892 0.255935 12 6 0 -1.438682 0.801542 1.026220 13 6 0 -3.038262 -0.457420 -0.476340 14 6 0 -0.805205 -2.513068 -0.941179 15 6 0 0.478577 -1.382922 0.865904 16 6 0 -3.968998 -0.908050 0.461441 17 6 0 -3.519371 -0.241680 -1.770108 18 6 0 2.652337 -0.968177 1.054879 19 6 0 -5.304116 -1.135586 0.170129 20 6 0 -4.850941 -0.455913 -2.113834 21 6 0 -3.122916 2.659247 1.391435 22 6 0 2.404347 -1.315455 2.360715 23 6 0 -5.722308 -0.899846 -1.131272 24 6 0 3.949154 -0.565488 0.491109 25 6 0 -2.666597 3.762959 -0.324973 26 6 0 5.113449 -0.519705 1.274027 27 6 0 4.034968 -0.215385 -0.865028 28 6 0 6.325580 -0.136977 0.724160 29 6 0 5.242147 0.168959 -1.426814 30 6 0 6.397453 0.210575 -0.633497 31 6 0 7.645493 0.605772 -1.205331 32 1 0 -1.526753 -2.011930 1.020659 33 1 0 -0.380774 1.026734 1.183397 34 1 0 -1.859944 0.400833 1.947995 35 1 0 -0.152257 -2.099694 -1.711244 36 1 0 -1.796772 -2.677412 -1.370569 37 1 0 -0.403639 -3.479082 -0.624232 38 1 0 -1.072794 1.246430 -1.314470 39 1 0 -2.815696 0.097113 -2.521988 40 1 0 -5.988988 -1.483980 0.933948 41 1 0 -5.210764 -0.284936 -3.122144 42 1 0 -3.536244 2.282183 2.316560 43 1 0 3.087456 -1.360570 3.196784 44 1 0 -2.680985 4.529525 -1.087730 45 1 0 5.079870 -0.785986 2.325170 46 1 0 3.137055 -0.249107 -1.471445 47 1 0 7.218660 -0.105753 1.339029 48 1 0 5.296469 0.437670 -2.476470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610617 4.273449 6.297596 0.000000 5 N 5.075426 3.634326 6.201242 2.932806 0.000000 6 N 2.562361 5.336954 8.722237 3.130777 4.812549 7 N 5.930108 4.755993 6.548416 2.772396 1.351449 8 N 7.155965 5.002671 6.401420 4.786121 2.189792 9 N 9.352613 12.863454 15.806007 9.565702 11.113406 10 C 3.861233 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369706 2.392979 3.841130 12 C 3.672131 2.970090 6.386067 2.407791 1.449849 13 C 5.017570 2.372173 4.139056 2.420126 2.919245 14 C 3.916343 4.081285 6.380560 2.822979 5.029282 15 C 1.749923 4.146202 7.840103 3.023653 4.307092 16 C 5.229516 1.352089 3.591953 3.738444 3.484897 17 C 6.259360 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260720 9.980201 4.400952 5.660566 19 C 6.536790 2.333944 2.345295 4.868713 4.524347 20 C 7.405312 4.111162 2.355570 4.136345 4.661056 21 C 5.958796 3.844348 6.111229 4.205505 1.342007 22 C 1.711966 6.009102 10.154421 5.140249 5.872867 23 C 7.497864 3.590256 1.341071 4.994405 5.001145 24 C 3.979085 7.641935 11.141427 5.201256 6.619925 25 C 7.072246 5.396385 6.623938 4.017219 2.090271 26 C 4.702262 8.717110 12.437608 6.550915 7.703112 27 C 4.977246 8.088727 11.096369 4.950334 6.757491 28 C 6.077373 9.996799 13.545226 7.479411 8.732882 29 C 6.294723 9.451900 12.319156 6.119363 7.907719 30 C 6.767010 10.332587 13.496804 7.298337 8.829202 31 C 8.191563 11.724163 14.757896 8.525126 10.069716 32 H 2.767123 2.330294 6.076760 3.305077 4.107624 33 H 3.270288 3.895953 7.443228 2.597012 2.072897 34 H 3.416097 2.314081 6.347148 3.356093 2.059650 35 H 4.385216 4.943764 6.933984 2.538186 5.198793 36 H 4.784484 3.887822 5.443687 3.110895 5.176054 37 H 3.821717 4.585058 7.064814 3.852005 5.940641 38 H 5.207879 4.606869 6.389995 0.977358 2.436843 39 H 6.469670 4.494333 4.497723 2.325241 3.851213 40 H 6.938360 2.570340 2.609920 5.841463 5.229212 41 H 8.360998 5.195092 2.599159 4.755766 5.453669 42 H 5.866393 3.475901 6.139645 4.881690 2.131596 43 H 2.446068 6.819536 11.113694 6.185818 6.699398 44 H 8.005377 6.397228 7.120132 4.610692 3.131567 45 H 4.432918 8.676862 12.666677 7.031667 7.907721 46 H 4.909958 7.485530 10.183946 4.052579 6.152537 47 H 6.775319 10.844845 14.532398 8.508118 9.612504 48 H 7.118627 9.940233 12.447199 6.290993 8.248363 6 7 8 9 10 6 N 0.000000 7 N 5.089745 0.000000 8 N 6.962282 2.254271 0.000000 9 N 7.613656 10.720031 12.706992 0.000000 10 C 3.236106 2.974499 4.501572 10.399915 0.000000 11 C 2.497268 4.452079 5.944641 10.054083 1.562109 12 C 3.588671 2.428991 3.609082 10.455271 1.547260 13 C 4.676347 3.424754 4.416838 11.842275 1.535094 14 C 3.025961 5.383630 7.030085 10.099368 2.553950 15 C 1.299056 4.887190 6.495507 8.873632 2.558866 16 C 5.525417 4.317840 4.703358 12.940507 2.577667 17 C 5.504851 3.703323 4.731748 12.237672 2.548779 18 C 1.377625 5.989762 7.754675 6.865810 4.444784 19 C 6.855854 5.240327 5.256032 14.237147 3.867889 20 C 6.839912 4.732894 5.278796 13.590708 3.844865 21 C 6.058779 2.198944 1.324499 12.298737 3.606751 22 C 2.315191 6.470880 7.940546 7.774517 4.816370 23 C 7.399910 5.388166 5.502561 14.509879 4.332982 24 C 2.454883 6.711265 8.606197 5.395748 5.557886 25 C 6.398704 1.323689 1.353552 11.755245 4.127487 26 C 3.746160 7.843340 9.619994 4.833160 6.829796 27 C 2.830904 6.581690 8.659752 4.833696 5.643372 28 C 4.880748 8.714170 10.557393 3.511202 7.934413 29 C 4.216564 7.593069 9.686596 3.511404 6.934814 30 C 5.074061 8.606648 10.592715 2.591969 7.985332 31 C 6.468611 9.742882 11.734319 1.163411 9.304319 32 H 3.329295 4.966597 6.102450 10.940510 2.143367 33 H 2.969575 2.734581 4.159820 9.483005 2.160987 34 H 4.073788 3.303558 3.919816 11.139294 2.194416 35 H 2.799441 5.293511 7.178722 9.319646 2.834082 36 H 4.064426 5.510551 6.986977 11.066641 2.768377 37 H 3.256826 6.387287 7.988643 10.134049 3.502403 38 H 3.793473 1.917582 4.052117 9.746441 1.934177 39 H 5.279787 3.545461 4.959684 11.539034 2.710646 40 H 7.586649 6.078349 5.814877 15.074822 4.730524 41 H 7.581828 5.306065 5.861913 14.000970 4.714302 42 H 6.412345 3.228129 2.153226 12.904658 4.016953 43 H 3.359317 7.332653 8.684128 7.746325 5.836289 44 H 7.099945 2.103223 2.150471 11.915325 4.961060 45 H 4.111233 8.212563 9.824449 5.633536 7.107023 46 H 2.449645 5.895626 8.055482 5.652301 4.884056 47 H 5.847288 9.635835 11.396546 3.494430 8.904188 48 H 4.844801 7.772466 9.929752 3.495001 7.274302 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906224 3.070555 0.000000 15 C 1.505916 2.910921 3.876381 2.488147 0.000000 16 C 3.157683 3.105508 1.395984 3.814841 4.491104 17 C 3.574819 3.638273 1.397084 3.634973 4.922864 18 C 3.676253 4.457484 5.915102 4.280833 2.221027 19 C 4.438875 4.407600 2.451923 4.834529 5.829650 20 C 4.749215 4.804648 2.442783 4.687748 6.175916 21 C 4.910042 2.533988 3.634469 6.129087 5.439307 22 C 3.914220 4.586003 6.197346 4.757941 2.438770 23 C 5.074130 5.089101 2.797995 5.178468 6.532462 24 C 4.942932 5.584254 7.054901 5.333708 3.585188 25 C 5.644458 3.479007 4.239416 6.575181 6.147389 26 C 6.174396 6.688611 8.337749 6.626544 4.732203 27 C 5.224117 5.879779 7.088035 5.358397 4.123977 28 C 7.366481 7.826609 9.445921 7.698522 5.979959 29 C 6.587028 7.144999 8.358285 6.633218 5.509673 30 C 7.549175 8.031744 9.460636 7.706567 6.310351 31 C 8.923595 9.356301 10.761247 9.011727 7.720725 32 H 1.094140 2.814856 2.634799 2.149553 2.107356 33 H 2.795893 1.092971 3.466942 4.150200 2.577930 34 H 2.768170 1.089816 2.828857 4.236817 3.133908 35 H 2.167550 4.191153 3.542750 1.090972 2.748347 36 H 2.172171 4.239804 2.696165 1.092973 3.443070 37 H 2.164153 4.703089 4.011677 1.093112 2.718952 38 H 3.222966 2.410525 2.732880 3.787449 3.751569 39 H 3.767040 3.870680 2.131130 3.654323 4.951823 40 H 5.147835 5.092878 3.427757 5.607738 6.468712 41 H 5.633869 5.711213 3.427796 5.397234 7.034110 42 H 5.103307 2.873507 3.943819 6.408266 5.626383 43 H 4.947949 5.465529 7.199441 5.796879 3.498536 44 H 6.490811 4.462058 5.036970 7.289591 6.982588 45 H 6.362582 6.833669 8.594213 6.948809 4.863917 46 H 4.571322 5.317853 6.258448 4.576911 3.717021 47 H 8.305935 8.710373 10.422269 8.681988 6.876316 48 H 7.049435 7.600230 8.617973 6.949417 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648148 6.826298 0.000000 19 C 1.385343 2.783685 8.007245 0.000000 20 C 2.759401 1.391805 8.161025 2.425657 0.000000 21 C 3.782374 4.309049 6.828252 4.544224 4.997719 22 C 6.662788 7.301173 1.373794 8.015699 8.567356 23 C 2.368734 2.386257 8.655554 1.387120 1.386284 24 C 7.925614 7.810046 1.470282 9.276371 9.178203 25 C 4.912538 4.341978 7.251117 5.585461 5.076442 26 C 9.126990 9.158037 2.511219 10.493978 10.524767 27 C 8.142652 7.608410 2.482822 9.441230 8.976455 28 C 10.326757 10.156544 3.780605 11.685632 11.535620 29 C 9.464177 8.777852 3.762844 10.745964 10.135723 30 C 10.483965 9.991988 4.273869 11.806129 11.364944 31 C 11.830730 11.211215 5.702408 13.138363 12.574315 32 H 2.737852 3.859105 4.307597 3.969868 4.826640 33 H 4.140043 4.492534 3.632623 5.471895 5.749118 34 H 2.893289 4.121991 4.799222 4.169378 5.116495 35 H 4.550614 3.846185 4.098477 5.568727 4.994169 36 H 3.347457 3.009945 5.347790 4.129460 3.849084 37 H 4.527767 4.636981 4.296865 5.489778 5.580050 38 H 4.022890 2.899624 4.939119 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867722 2.148174 40 H 2.152979 3.867071 8.657550 1.083442 3.411898 41 H 3.843479 2.165798 8.929877 3.401673 1.084156 42 H 3.715687 4.803231 7.103184 4.406096 5.371591 43 H 7.581585 8.340990 2.220599 8.923551 9.593707 44 H 5.798804 4.892129 7.953604 6.368399 5.533190 45 H 9.239610 9.540153 2.745860 10.611013 10.882771 46 H 7.393663 6.663128 2.671015 8.644882 8.016453 47 H 11.250668 11.179916 4.655730 12.619303 12.558668 48 H 9.812806 8.870147 4.630147 11.038661 10.193131 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078191 8.854899 0.000000 24 C 7.824556 2.538564 9.812293 0.000000 25 C 2.091044 7.662746 5.632872 7.947931 0.000000 26 C 8.829339 3.025449 11.106016 1.403794 9.023697 27 C 8.036818 3.778160 9.784877 1.403226 7.812161 28 C 9.876143 4.409443 12.213771 2.425970 9.857455 29 C 9.171606 4.960038 11.020389 2.426864 8.756661 30 C 10.036622 5.219097 12.180699 2.803779 9.740206 31 C 11.265815 6.624002 13.452526 4.232337 10.820446 32 H 4.950263 4.211220 4.844607 5.688425 6.038155 33 H 3.198081 3.824765 6.131997 4.665052 3.871317 34 H 2.646751 4.615210 5.107984 6.066458 4.137748 35 H 6.410846 4.871561 5.727257 4.901604 6.527967 36 H 6.153637 5.781592 4.315882 6.398573 6.582419 37 H 7.009741 4.634218 5.932773 5.355355 7.593267 38 H 3.677088 5.671045 5.124260 5.635878 3.138827 39 H 4.687621 7.285944 3.372894 7.435118 4.276392 40 H 5.058655 8.515406 2.162745 9.990315 6.336682 41 H 5.779248 9.440001 2.145544 9.850807 5.539171 42 H 1.081145 6.945183 5.176073 8.214176 3.150664 43 H 7.614916 1.080595 9.826306 2.948790 8.471272 44 H 3.136798 8.480340 6.223311 8.509444 1.081494 45 H 8.945792 2.727641 11.342267 2.165853 9.366104 46 H 7.472740 4.044677 8.889741 2.147374 7.147968 47 H 10.704960 5.068021 13.198547 3.408811 10.744959 48 H 9.527967 5.902218 11.180875 3.410001 8.893644 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141346 8.078520 7.520932 8.394570 33 H 5.708430 5.023712 6.822045 6.258292 7.064813 34 H 7.066105 6.560702 8.293962 7.866562 8.653607 35 H 6.255867 4.668999 7.193457 5.858949 7.028341 36 H 7.707187 6.350302 8.764376 7.592850 8.719465 37 H 6.542137 5.514611 7.633493 6.769583 7.737474 38 H 6.934634 5.331804 7.797804 6.407187 7.572404 39 H 8.812577 7.055123 9.703359 8.132244 9.405391 40 H 11.149421 10.262813 12.389794 11.594990 12.599695 41 H 11.223671 9.517509 12.161545 10.599222 11.882323 42 H 9.151756 8.583916 10.278309 9.774391 10.567532 43 H 2.916967 4.325222 4.253997 5.325393 5.300531 44 H 9.582579 8.226043 10.304241 9.050168 10.063682 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794769 0.000000 33 H 8.384759 3.251650 0.000000 34 H 10.016925 2.606222 1.778850 0.000000 35 H 8.269244 3.059450 4.266816 4.749617 0.000000 36 H 9.998148 2.496747 4.716830 4.526858 1.776020 37 H 9.045012 2.473780 4.854938 4.877593 1.774120 38 H 8.742475 4.034330 2.601249 3.460970 3.493045 39 H 10.555983 4.319697 4.530222 4.581097 3.546431 40 H 13.958604 4.494195 6.149632 4.650786 6.437668 41 H 13.028848 5.806656 6.602042 6.115928 5.556301 42 H 11.842522 4.914959 3.580112 2.546625 6.846563 43 H 6.634818 5.143027 4.667073 5.398036 5.927123 44 H 11.047434 6.969088 4.766396 5.189974 7.122484 45 H 4.580812 6.844864 5.865853 7.050661 6.737479 46 H 4.596481 5.573978 4.588145 6.089745 3.781766 47 H 2.676233 8.956401 7.684930 9.113097 8.222554 48 H 2.676185 8.049026 6.780318 8.413769 6.059076 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990466 4.822309 0.000000 39 H 3.172059 4.712608 2.411791 0.000000 40 H 4.930492 6.132249 6.056359 4.951074 0.000000 41 H 4.521868 6.288925 4.768182 2.498500 4.300607 42 H 6.420145 7.187047 4.508410 5.357729 4.702292 43 H 6.815459 5.592496 6.667499 8.347239 9.355079 44 H 7.266482 8.339000 3.662841 4.660634 7.154880 45 H 8.032695 6.783850 7.431888 9.306705 11.177760 46 H 5.499954 4.866932 4.470358 6.054647 9.518166 47 H 9.758758 8.563480 8.810089 10.753460 13.285540 48 H 7.825651 7.159816 6.524710 8.119438 11.945092 41 42 43 44 45 41 H 0.000000 42 H 6.242885 0.000000 43 H 10.485528 7.610378 0.000000 44 H 5.806690 4.167878 9.291135 0.000000 45 H 11.654245 9.146101 2.249349 10.006668 0.000000 46 H 8.509535 8.080182 4.798976 7.538710 4.298494 47 H 13.206996 11.060099 4.700284 11.197229 2.451451 48 H 10.551825 10.217250 6.348167 9.072577 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741418 0.0622867 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2530491908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000000 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2790 2609. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3063 361. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000438 -0.000003180 -0.000001988 2 9 0.000000329 -0.000002311 -0.000000709 3 9 -0.000000148 0.000001444 -0.000000242 4 8 -0.000000253 0.000001597 0.000000666 5 7 -0.000000176 -0.000000686 0.000002939 6 7 0.000000051 -0.000000173 -0.000001290 7 7 -0.000000095 0.000000366 0.000003778 8 7 -0.000000059 -0.000001252 0.000005519 9 7 -0.000000289 0.000002372 0.000000005 10 6 -0.000000046 0.000000081 0.000000032 11 6 0.000000214 -0.000000459 -0.000001766 12 6 0.000000123 -0.000001388 0.000001308 13 6 -0.000000014 0.000000382 0.000000146 14 6 -0.000000049 0.000001118 -0.000002801 15 6 0.000000106 -0.000001028 -0.000001708 16 6 0.000000184 -0.000000739 -0.000000638 17 6 -0.000000241 0.000002023 0.000000353 18 6 0.000000383 -0.000001237 -0.000001488 19 6 -0.000000028 -0.000000466 -0.000000620 20 6 -0.000000227 0.000002371 0.000000234 21 6 0.000000039 -0.000001979 0.000003845 22 6 0.000000335 -0.000002756 -0.000001823 23 6 -0.000000166 0.000001033 0.000000030 24 6 0.000000049 -0.000000418 -0.000001285 25 6 -0.000000085 0.000000139 0.000004891 26 6 0.000000230 -0.000001335 -0.000001278 27 6 -0.000000091 0.000001150 -0.000000589 28 6 0.000000153 -0.000000614 -0.000001094 29 6 -0.000000239 0.000001949 -0.000000397 30 6 -0.000000111 0.000001012 -0.000000466 31 6 -0.000000187 0.000001840 -0.000000276 32 1 0.000000210 -0.000001330 -0.000002117 33 1 0.000000130 -0.000001508 0.000001414 34 1 0.000000262 -0.000002496 0.000000881 35 1 -0.000000172 0.000002065 -0.000002423 36 1 -0.000000101 0.000001564 -0.000002930 37 1 0.000000075 0.000000690 -0.000004108 38 1 -0.000000232 0.000001514 0.000001783 39 1 -0.000000391 0.000002960 0.000000633 40 1 0.000000229 -0.000001436 -0.000000846 41 1 -0.000000442 0.000003578 0.000000525 42 1 0.000000248 -0.000003005 0.000003372 43 1 0.000000451 -0.000003801 -0.000002092 44 1 -0.000000375 0.000001233 0.000006060 45 1 0.000000351 -0.000002672 -0.000001605 46 1 -0.000000215 0.000001897 -0.000000668 47 1 0.000000206 -0.000001343 -0.000001078 48 1 -0.000000359 0.000003231 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006060 RMS 0.000001643 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 0.000000054 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= 2.09D-11 DEPred=-1.32D-11 R=-1.58D+00 Trust test=-1.58D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-5.85661144D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26036 0.73964 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 0.00000 -0.00000 2.55387 R8 2.73982 0.00000 -0.00000 0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 0.00000 -0.00000 2.53603 R10 2.45486 0.00000 -0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 0.00000 2.06763 R22 2.06541 -0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04852 0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 -0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 -0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 0.00000 -0.00000 1.90851 A14 1.92571 0.00000 -0.00000 0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 -0.00000 0.00000 1.92018 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 -0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 0.00000 -0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 0.00000 1.90526 A27 2.14809 -0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 0.00000 -0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 -0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12541 0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 -0.00000 0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 -0.00000 -0.00000 0.00000 -0.00000 -2.80481 D6 -0.72555 -0.00000 -0.00000 0.00000 -0.00000 -0.72556 D7 1.39688 0.00000 -0.00000 0.00000 -0.00000 1.39687 D8 3.11397 -0.00000 -0.00000 0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00001 0.00000 -0.00000 2.12778 D14 -2.06822 -0.00000 -0.00001 0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00001 0.00000 -0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 -0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 -0.00000 0.00000 0.03299 D20 -0.00835 0.00000 0.00000 -0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 -0.00000 -0.00000 0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 -0.00001 0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 -0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00001 0.00000 -0.00000 -0.92453 D31 1.24660 -0.00000 -0.00001 0.00000 -0.00000 1.24660 D32 -2.98884 -0.00000 -0.00001 0.00000 -0.00000 -2.98885 D33 -2.99463 -0.00000 -0.00001 0.00000 -0.00000 -2.99463 D34 -0.82350 -0.00000 -0.00001 0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00001 0.00000 -0.00000 1.22424 D36 1.17167 -0.00000 -0.00001 0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 -0.00001 0.00000 -0.00000 -2.94038 D38 -0.89264 -0.00000 -0.00001 0.00000 -0.00000 -0.89264 D39 1.15747 0.00000 0.00000 -0.00000 0.00000 1.15747 D40 -0.92716 -0.00000 0.00000 -0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 -0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 0.00000 -3.07503 D43 1.12352 0.00000 0.00000 -0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 -0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 -0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 -0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 -0.00000 0.00000 -0.00000 -0.98932 D53 2.15723 0.00000 -0.00000 0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 0.00000 -0.00000 -3.06324 D57 -1.07252 -0.00000 -0.00000 0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 -0.00000 0.00000 -0.00000 -1.02573 D63 1.92720 -0.00000 -0.00003 0.00001 -0.00002 1.92719 D64 -1.24572 -0.00000 -0.00003 0.00001 -0.00002 -1.24574 D65 -2.17264 -0.00000 -0.00003 0.00001 -0.00002 -2.17266 D66 0.93761 -0.00000 -0.00003 0.00001 -0.00002 0.93760 D67 -0.11050 -0.00000 -0.00003 0.00001 -0.00002 -0.11051 D68 2.99976 -0.00000 -0.00003 0.00001 -0.00002 2.99974 D69 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 -0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13867 0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00001 -0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12051 -0.00000 -0.00002 -0.00001 -0.00003 -3.12055 D90 0.02140 -0.00000 -0.00002 -0.00001 -0.00003 0.02137 D91 0.01997 -0.00000 -0.00002 -0.00001 -0.00004 0.01993 D92 -3.12131 -0.00000 -0.00003 -0.00001 -0.00004 -3.12134 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 -0.00000 -0.00000 -0.00001 0.00199 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00063 0.00000 0.00000 -0.00000 0.00000 0.00064 D107 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 -0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13989 D112 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.915087D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713805 2.562420 2 9 0 -3.569247 -1.143961 1.731351 3 9 0 -7.010178 -1.112378 -1.438990 4 8 0 -0.873667 0.291262 -1.258021 5 7 0 -2.131457 2.040652 0.731692 6 7 0 1.550469 -1.017452 0.229469 7 7 0 -1.824186 2.743500 -0.380964 8 7 0 -3.485719 3.761327 0.752647 9 7 0 8.661929 0.927573 -1.671001 10 6 0 -1.561456 -0.209444 -0.138604 11 6 0 -0.886588 -1.561879 0.255931 12 6 0 -1.438694 0.801545 1.026233 13 6 0 -3.038262 -0.457415 -0.476343 14 6 0 -0.805196 -2.513048 -0.941188 15 6 0 0.478581 -1.382906 0.865901 16 6 0 -3.968997 -0.908060 0.461432 17 6 0 -3.519368 -0.241666 -1.770110 18 6 0 2.652342 -0.968163 1.054876 19 6 0 -5.304114 -1.135601 0.170114 20 6 0 -4.850935 -0.455905 -2.113842 21 6 0 -3.122946 2.659232 1.391457 22 6 0 2.404348 -1.315429 2.360715 23 6 0 -5.722303 -0.899852 -1.131287 24 6 0 3.949161 -0.565486 0.491104 25 6 0 -2.666628 3.762963 -0.324939 26 6 0 5.113447 -0.519662 1.274033 27 6 0 4.034989 -0.215440 -0.865047 28 6 0 6.325581 -0.136949 0.724164 29 6 0 5.242172 0.168888 -1.426835 30 6 0 6.397468 0.210545 -0.633507 31 6 0 7.645512 0.605725 -1.205344 32 1 0 -1.526746 -2.011926 1.020652 33 1 0 -0.380789 1.026743 1.183415 34 1 0 -1.859956 0.400826 1.948004 35 1 0 -0.152252 -2.099666 -1.711252 36 1 0 -1.796763 -2.677395 -1.370578 37 1 0 -0.403624 -3.479062 -0.624248 38 1 0 -1.072801 1.246454 -1.314452 39 1 0 -2.815693 0.097138 -2.521984 40 1 0 -5.988985 -1.484007 0.933928 41 1 0 -5.210757 -0.284922 -3.122151 42 1 0 -3.536274 2.282157 2.316578 43 1 0 3.087457 -1.360541 3.196785 44 1 0 -2.681020 4.529535 -1.087690 45 1 0 5.079857 -0.785895 2.325188 46 1 0 3.137083 -0.249193 -1.471472 47 1 0 7.218655 -0.105693 1.339042 48 1 0 5.296504 0.437555 -2.476502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610606 4.273448 6.297596 0.000000 5 N 5.075409 3.634325 6.201240 2.932806 0.000000 6 N 2.562361 5.336960 8.722238 3.130781 4.812567 7 N 5.930090 4.755993 6.548414 2.772397 1.351449 8 N 7.155947 5.002668 6.401413 4.786120 2.189792 9 N 9.352613 12.863472 15.806016 9.565722 11.113462 10 C 3.861224 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369706 2.392979 3.841130 12 C 3.672115 2.970091 6.386067 2.407791 1.449849 13 C 5.017566 2.372173 4.139056 2.420126 2.919243 14 C 3.916351 4.081280 6.380555 2.822982 5.029282 15 C 1.749924 4.146204 7.840103 3.023650 4.307094 16 C 5.229514 1.352089 3.591953 3.738444 3.484896 17 C 6.259356 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260726 9.980203 4.400952 5.660578 19 C 6.536790 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958778 3.844345 6.111223 4.205504 1.342007 22 C 1.711966 6.009104 10.154422 5.140242 5.872863 23 C 7.497863 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641944 11.141430 5.201262 6.619951 25 C 7.072228 5.396383 6.623933 4.017220 2.090271 26 C 4.702261 8.717113 12.437607 6.550910 7.703114 27 C 4.977247 8.088747 11.096378 4.950361 6.757557 28 C 6.077373 9.996806 13.545227 7.479412 8.732897 29 C 6.294724 9.451921 12.319166 6.119392 7.907789 30 C 6.767010 10.332602 13.496811 7.298352 8.829248 31 C 8.191563 11.724180 14.757903 8.525144 10.069769 32 H 2.767124 2.330293 6.076763 3.305078 4.107622 33 H 3.270269 3.895954 7.443228 2.597011 2.072897 34 H 3.416082 2.314082 6.347148 3.356093 2.059650 35 H 4.385224 4.943759 6.933975 2.538188 5.198794 36 H 4.784490 3.887813 5.443680 3.110901 5.176054 37 H 3.821730 4.585053 7.064810 3.852007 5.940642 38 H 5.207866 4.606869 6.389995 0.977358 2.436844 39 H 6.469664 4.494334 4.497723 2.325242 3.851212 40 H 6.938360 2.570340 2.609920 5.841463 5.229211 41 H 8.360996 5.195092 2.599159 4.755766 5.453667 42 H 5.866377 3.475897 6.139639 4.881689 2.131596 43 H 2.446067 6.819538 11.113695 6.185810 6.699392 44 H 8.005359 6.397226 7.120127 4.610693 3.131567 45 H 4.432916 8.676858 12.666672 7.031650 7.907696 46 H 4.909960 7.485557 10.183960 4.052626 6.152629 47 H 6.775318 10.844848 14.532397 8.508113 9.612505 48 H 7.118628 9.940260 12.447214 6.291034 8.248456 6 7 8 9 10 6 N 0.000000 7 N 5.089762 0.000000 8 N 6.962301 2.254271 0.000000 9 N 7.613657 10.720092 12.707068 0.000000 10 C 3.236113 2.974499 4.501571 10.399934 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588687 2.428991 3.609082 10.455312 1.547260 13 C 4.676351 3.424754 4.416834 11.842291 1.535094 14 C 3.025955 5.383632 7.030083 10.099354 2.553950 15 C 1.299056 4.887191 6.495509 8.873633 2.558866 16 C 5.525421 4.317840 4.703354 12.940522 2.577667 17 C 5.504853 3.703321 4.731743 12.237685 2.548779 18 C 1.377625 5.989773 7.754690 6.865810 4.444788 19 C 6.855857 5.240326 5.256026 14.237160 3.867889 20 C 6.839913 4.732893 5.278790 13.590718 3.844864 21 C 6.058797 2.198944 1.324499 12.298803 3.606749 22 C 2.315191 6.470874 7.940543 7.774516 4.816367 23 C 7.399911 5.388165 5.502555 14.509889 4.332982 24 C 2.454883 6.711291 8.606229 5.395748 5.557895 25 C 6.398722 1.323689 1.353553 11.755319 4.127486 26 C 3.746161 7.843340 9.619998 4.833160 6.829795 27 C 2.830905 6.581762 8.659830 4.833696 5.643398 28 C 4.880749 8.714184 10.557414 3.511202 7.934417 29 C 4.216565 7.593147 9.686684 3.511404 6.934841 30 C 5.074062 8.606697 10.592774 2.591969 7.985348 31 C 6.468612 9.742939 11.734388 1.163411 9.304337 32 H 3.329294 4.966596 6.102446 10.940509 2.143367 33 H 2.969596 2.734580 4.159820 9.483051 2.160987 34 H 4.073803 3.303558 3.919816 11.139332 2.194416 35 H 2.799436 5.293514 7.178722 9.319634 2.834082 36 H 4.064421 5.510553 6.986974 11.066629 2.768378 37 H 3.256814 6.387289 7.988641 10.134021 3.502403 38 H 3.793482 1.917584 4.052118 9.746475 1.934177 39 H 5.279789 3.545460 4.959680 11.539046 2.710647 40 H 7.586653 6.078348 5.814872 15.074835 4.730523 41 H 7.581828 5.306063 5.861906 14.000978 4.714302 42 H 6.412363 3.228129 2.153226 12.904721 4.016951 43 H 3.359316 7.332644 8.684122 7.746324 5.836285 44 H 7.099962 2.103223 2.150471 11.915405 4.961059 45 H 4.111234 8.212533 9.824419 5.633536 7.107011 46 H 2.449647 5.895728 8.055588 5.652301 4.884095 47 H 5.847289 9.635833 11.396549 3.494430 8.904187 48 H 4.844802 7.772573 9.929870 3.495001 7.274338 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157683 3.105508 1.395984 3.814836 4.491105 17 C 3.574819 3.638272 1.397084 3.634971 4.922863 18 C 3.676253 4.457495 5.915105 4.280830 2.221027 19 C 4.438875 4.407600 2.451923 4.834523 5.829651 20 C 4.749215 4.804647 2.442783 4.687745 6.175916 21 C 4.910040 2.533988 3.634465 6.129085 5.439309 22 C 3.914219 4.586000 6.197345 4.757944 2.438770 23 C 5.074129 5.089101 2.797995 5.178463 6.532462 24 C 4.942932 5.584275 7.054907 5.333702 3.585189 25 C 5.644457 3.479007 4.239414 6.575181 6.147391 26 C 6.174396 6.688613 8.337748 6.626547 4.732203 27 C 5.224118 5.879830 7.088054 5.358376 4.123978 28 C 7.366482 7.826621 9.445924 7.698522 5.979959 29 C 6.587029 7.145052 8.358306 6.633196 5.509674 30 C 7.549176 8.031778 9.460649 7.706556 6.310352 31 C 8.923596 9.356339 10.761261 9.011714 7.720726 32 H 1.094140 2.814853 2.634801 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150203 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133912 35 H 2.167550 4.191156 3.542745 1.090972 2.748347 36 H 2.172171 4.239804 2.696162 1.092973 3.443070 37 H 2.164153 4.703090 4.011676 1.093112 2.718952 38 H 3.222966 2.410525 2.732880 3.787452 3.751568 39 H 3.767041 3.870679 2.131130 3.654324 4.951822 40 H 5.147834 5.092878 3.427757 5.607731 6.468714 41 H 5.633870 5.711213 3.427796 5.397231 7.034109 42 H 5.103304 2.873507 3.943815 6.408262 5.626385 43 H 4.947948 5.465524 7.199439 5.796882 3.498536 44 H 6.490811 4.462057 5.036967 7.289592 6.982590 45 H 6.362582 6.833649 8.594203 6.948822 4.863917 46 H 4.571324 5.317925 6.258477 4.576878 3.717023 47 H 8.305936 8.710374 10.422268 8.681992 6.876317 48 H 7.049436 7.600299 8.618000 6.949388 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648152 6.826298 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782370 4.309045 6.828267 4.544220 4.997714 22 C 6.662789 7.301171 1.373794 8.015700 8.567355 23 C 2.368734 2.386257 8.655556 1.387120 1.386284 24 C 7.925622 7.810050 1.470282 9.276377 9.178205 25 C 4.912535 4.341974 7.251130 5.585458 5.076438 26 C 9.126991 9.158034 2.511219 10.493978 10.524764 27 C 8.142669 7.608425 2.482822 9.441244 8.976467 28 C 10.326761 10.156545 3.780605 11.685636 11.535620 29 C 9.464196 8.777869 3.762844 10.745979 10.135736 30 C 10.483977 9.991997 4.273870 11.806140 11.364952 31 C 11.830745 11.211226 5.702409 13.138375 12.574324 32 H 2.737853 3.859108 4.307596 3.969870 4.826643 33 H 4.140044 4.492533 3.632637 5.471895 5.749118 34 H 2.893291 4.121991 4.799233 4.169379 5.116496 35 H 4.550608 3.846180 4.098476 5.568720 4.994162 36 H 3.347449 3.009945 5.347788 4.129452 3.849081 37 H 4.527763 4.636981 4.296859 5.489774 5.580049 38 H 4.022890 2.899623 4.939123 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867723 2.148174 40 H 2.152979 3.867071 8.657555 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715682 4.803226 7.103199 4.406090 5.371586 43 H 7.581585 8.340987 2.220599 8.923552 9.593705 44 H 5.798802 4.892125 7.953617 6.368395 5.533185 45 H 9.239604 9.540143 2.745860 10.611008 10.882762 46 H 7.393687 6.663152 2.671016 8.644902 8.016471 47 H 11.250669 11.179913 4.655730 12.619304 12.558665 48 H 9.812831 8.870171 4.630148 11.038682 10.193150 21 22 23 24 25 21 C 0.000000 22 C 6.876653 0.000000 23 C 5.078186 8.854899 0.000000 24 C 7.824586 2.538564 9.812297 0.000000 25 C 2.091044 7.662741 5.632867 7.947960 0.000000 26 C 8.829344 3.025448 11.106015 1.403795 9.023699 27 C 8.036888 3.778161 9.784888 1.403226 7.812239 28 C 9.876162 4.409443 12.213772 2.425971 9.857473 29 C 9.171683 4.960038 11.020402 2.426864 8.756750 30 C 10.036674 5.219097 12.180707 2.803780 9.740264 31 C 11.265875 6.624002 13.452536 4.232337 10.820513 32 H 4.950259 4.211220 4.844610 5.688424 6.038153 33 H 3.198082 3.824760 6.131997 4.665079 3.871317 34 H 2.646750 4.615209 5.107985 6.066479 4.137748 35 H 6.410846 4.871565 5.727249 4.901599 6.527969 36 H 6.153633 5.781594 4.315876 6.398567 6.582419 37 H 7.009738 4.634222 5.932769 5.355341 7.593267 38 H 3.677089 5.671037 5.124260 5.635891 3.138828 39 H 4.687617 7.285940 3.372894 7.435121 4.276389 40 H 5.058650 8.515408 2.162745 9.990322 6.336678 41 H 5.779243 9.439999 2.145544 9.850808 5.539165 42 H 1.081145 6.945183 5.176067 8.214206 3.150664 43 H 7.614911 1.080595 9.826306 2.948789 8.471265 44 H 3.136799 8.480334 6.223307 8.509473 1.081494 45 H 8.945766 2.727640 11.342260 2.165853 9.366073 46 H 7.472835 4.044678 8.889759 2.147374 7.148077 47 H 10.704964 5.068020 13.198545 3.408811 10.744959 48 H 9.528069 5.902219 11.180893 3.410001 8.893764 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520930 8.394569 33 H 5.708433 5.023774 6.822059 6.258355 7.064853 34 H 7.066108 6.560748 8.293974 7.866610 8.653639 35 H 6.255871 4.668978 7.193458 5.858928 7.028332 36 H 7.707190 6.350284 8.764376 7.592832 8.719455 37 H 6.542140 5.514571 7.633488 6.769542 7.737451 38 H 6.934629 5.331849 7.797809 6.407235 7.572432 39 H 8.812573 7.055139 9.703359 8.132262 9.405400 40 H 11.149423 10.262827 12.389799 11.595005 12.599706 41 H 11.223667 9.517518 12.161543 10.599233 11.882328 42 H 9.151762 8.583982 10.278329 9.774465 10.567583 43 H 2.916965 4.325222 4.253996 5.325393 5.300530 44 H 9.582580 8.226125 10.304259 9.050261 10.063742 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384803 3.251648 0.000000 34 H 10.016961 2.606219 1.778850 0.000000 35 H 8.269233 3.059450 4.266821 4.749618 0.000000 36 H 9.998137 2.496747 4.716832 4.526856 1.776020 37 H 9.044985 2.473780 4.854940 4.877592 1.774120 38 H 8.742507 4.034330 2.601248 3.460971 3.493048 39 H 10.555994 4.319700 4.530221 4.581097 3.546428 40 H 13.958616 4.494196 6.149632 4.650787 6.437660 41 H 13.028854 5.806659 6.602041 6.115928 5.556294 42 H 11.842580 4.914953 3.580113 2.546624 6.846561 43 H 6.634818 5.143026 4.667067 5.398033 5.927128 44 H 11.047506 6.969086 4.766396 5.189974 7.122486 45 H 4.580812 6.844865 5.865830 7.050644 6.737493 46 H 4.596481 5.573977 4.588231 6.089807 3.781729 47 H 2.676233 8.956402 7.684932 9.113099 8.222560 48 H 2.676185 8.049024 6.780397 8.413829 6.059046 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990471 4.822311 0.000000 39 H 3.172064 4.712609 2.411790 0.000000 40 H 4.930482 6.132243 6.056359 4.951074 0.000000 41 H 4.521868 6.288925 4.768182 2.498500 4.300607 42 H 6.420138 7.187043 4.508410 5.357726 4.702286 43 H 6.815461 5.592501 6.667490 8.347234 9.355082 44 H 7.266483 8.339001 3.662842 4.660631 7.154876 45 H 8.032706 6.783870 7.431866 9.306693 11.177756 46 H 5.499926 4.866873 4.470430 6.054673 9.518185 47 H 9.758763 8.563484 8.810084 10.753455 13.285541 48 H 7.825626 7.159762 6.524778 8.119463 11.945112 41 42 43 44 45 41 H 0.000000 42 H 6.242880 0.000000 43 H 10.485525 7.610376 0.000000 44 H 5.806685 4.167878 9.291127 0.000000 45 H 11.654236 9.146078 2.249347 10.006635 0.000000 46 H 8.509550 8.080270 4.798977 7.538823 4.298494 47 H 13.206992 11.060104 4.700282 11.197229 2.451451 48 H 10.551842 10.217345 6.348167 9.072706 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741424 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2523530479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1009. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3528 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1009. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000485 -0.000003146 -0.000002029 2 9 0.000000302 -0.000002303 -0.000000792 3 9 -0.000000168 0.000001435 -0.000000240 4 8 -0.000000213 0.000001535 0.000000629 5 7 0.000000008 -0.000000971 0.000002927 6 7 0.000000149 -0.000000172 -0.000001372 7 7 -0.000000173 0.000000324 0.000003796 8 7 0.000000006 -0.000001117 0.000005221 9 7 -0.000000275 0.000002415 -0.000000005 10 6 -0.000000042 0.000000095 0.000000031 11 6 0.000000132 -0.000000418 -0.000001727 12 6 0.000000085 -0.000001321 0.000001299 13 6 -0.000000048 0.000000394 0.000000094 14 6 -0.000000048 0.000001094 -0.000002822 15 6 0.000000110 -0.000001080 -0.000001639 16 6 0.000000153 -0.000000762 -0.000000470 17 6 -0.000000245 0.000002003 0.000000330 18 6 0.000000273 -0.000001233 -0.000001384 19 6 0.000000056 -0.000000461 -0.000000543 20 6 -0.000000263 0.000002364 0.000000241 21 6 0.000000085 -0.000001899 0.000003813 22 6 0.000000367 -0.000002791 -0.000001896 23 6 -0.000000136 0.000001082 -0.000000084 24 6 0.000000064 -0.000000448 -0.000001190 25 6 -0.000000276 0.000000292 0.000005119 26 6 0.000000205 -0.000001364 -0.000001274 27 6 -0.000000113 0.000001190 -0.000000656 28 6 0.000000133 -0.000000644 -0.000001012 29 6 -0.000000237 0.000001978 -0.000000444 30 6 -0.000000098 0.000001024 -0.000000510 31 6 -0.000000199 0.000001801 -0.000000260 32 1 0.000000219 -0.000001337 -0.000002127 33 1 0.000000146 -0.000001504 0.000001427 34 1 0.000000259 -0.000002508 0.000000892 35 1 -0.000000150 0.000002078 -0.000002446 36 1 -0.000000094 0.000001574 -0.000002920 37 1 0.000000071 0.000000708 -0.000004098 38 1 -0.000000246 0.000001520 0.000001798 39 1 -0.000000380 0.000002950 0.000000635 40 1 0.000000207 -0.000001434 -0.000000840 41 1 -0.000000440 0.000003576 0.000000527 42 1 0.000000233 -0.000003035 0.000003436 43 1 0.000000472 -0.000003810 -0.000002069 44 1 -0.000000356 0.000001177 0.000006086 45 1 0.000000361 -0.000002674 -0.000001612 46 1 -0.000000213 0.000001925 -0.000000658 47 1 0.000000204 -0.000001356 -0.000001075 48 1 -0.000000372 0.000003255 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006086 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000024 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= -5.14D-11 DEPred=-1.92D-11 R= 2.68D+00 Trust test= 2.68D+00 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.08345681D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58512 0.41488 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 -0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R23 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 -0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 -0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85445 A18 1.92018 -0.00000 -0.00000 0.00000 0.00000 1.92019 A19 1.89867 0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 -0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 -0.00000 0.00000 0.00000 1.90527 A27 2.14809 -0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 -0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 0.00000 -0.00000 1.92655 A31 1.93087 0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 -0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 0.00000 -0.00000 0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 -0.00000 0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 -0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72556 0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 -0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 0.00000 -0.00001 -0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00001 -0.00000 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00001 -0.00000 -0.01047 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 -0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 -0.00000 0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00001 -0.00000 -3.13711 D24 0.00594 0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 0.00000 -0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00000 1.24659 D32 -2.98885 0.00000 0.00000 -0.00001 -0.00000 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00001 -0.00001 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00000 -0.82351 D35 1.22424 0.00000 0.00000 -0.00001 -0.00000 1.22423 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00000 1.17167 D37 -2.94038 0.00000 0.00000 -0.00001 -0.00000 -2.94039 D38 -0.89264 0.00000 0.00000 -0.00001 -0.00000 -0.89265 D39 1.15747 -0.00000 -0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 -0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 0.00000 0.00000 1.13004 D48 -3.09943 0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 0.00000 0.00001 -0.00002 -0.00001 1.92718 D64 -1.24574 -0.00000 0.00001 -0.00002 -0.00001 -1.24575 D65 -2.17266 0.00000 0.00001 -0.00001 -0.00001 -2.17267 D66 0.93760 -0.00000 0.00001 -0.00002 -0.00001 0.93759 D67 -0.11051 0.00000 0.00001 -0.00001 -0.00001 -0.11052 D68 2.99974 -0.00000 0.00001 -0.00002 -0.00001 2.99973 D69 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 -0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12055 0.00000 0.00001 0.00001 0.00003 -3.12052 D90 0.02137 0.00000 0.00001 0.00001 0.00002 0.02139 D91 0.01993 0.00000 0.00002 0.00001 0.00002 0.01995 D92 -3.12134 0.00000 0.00002 0.00001 0.00002 -3.12132 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13989 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 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 0.000021 0.000004 NO Predicted change in Energy=-3.960667D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713772 2.562429 2 9 0 -3.569249 -1.143964 1.731348 3 9 0 -7.010168 -1.112402 -1.439006 4 8 0 -0.873667 0.291279 -1.258013 5 7 0 -2.131476 2.040658 0.731698 6 7 0 1.550474 -1.017441 0.229472 7 7 0 -1.824206 2.743510 -0.380956 8 7 0 -3.485753 3.761320 0.752649 9 7 0 8.661944 0.927529 -1.671015 10 6 0 -1.561457 -0.209433 -0.138599 11 6 0 -0.886584 -1.561866 0.255936 12 6 0 -1.438706 0.801554 1.026239 13 6 0 -3.038260 -0.457413 -0.476343 14 6 0 -0.805188 -2.513036 -0.941182 15 6 0 0.478584 -1.382887 0.865907 16 6 0 -3.968996 -0.908065 0.461427 17 6 0 -3.519364 -0.241666 -1.770112 18 6 0 2.652347 -0.968150 1.054879 19 6 0 -5.304110 -1.135615 0.170104 20 6 0 -4.850928 -0.455914 -2.113849 21 6 0 -3.122973 2.659227 1.391460 22 6 0 2.404350 -1.315402 2.360721 23 6 0 -5.722296 -0.899868 -1.131298 24 6 0 3.949169 -0.565486 0.491103 25 6 0 -2.666657 3.762965 -0.324933 26 6 0 5.113460 -0.519688 1.274025 27 6 0 4.034992 -0.215426 -0.865044 28 6 0 6.325597 -0.136986 0.724153 29 6 0 5.242177 0.168892 -1.426835 30 6 0 6.397479 0.210523 -0.633515 31 6 0 7.645525 0.605691 -1.205355 32 1 0 -1.526741 -2.011913 1.020658 33 1 0 -0.380802 1.026760 1.183424 34 1 0 -1.859968 0.400831 1.948008 35 1 0 -0.152247 -2.099651 -1.711247 36 1 0 -1.796755 -2.677389 -1.370570 37 1 0 -0.403610 -3.479047 -0.624240 38 1 0 -1.072808 1.246469 -1.314444 39 1 0 -2.815688 0.097145 -2.521984 40 1 0 -5.988981 -1.484026 0.933915 41 1 0 -5.210747 -0.284931 -3.122159 42 1 0 -3.536303 2.282147 2.316577 43 1 0 3.087458 -1.360507 3.196792 44 1 0 -2.681052 4.529538 -1.087683 45 1 0 5.079874 -0.785936 2.325176 46 1 0 3.137082 -0.249160 -1.471464 47 1 0 7.218675 -0.105752 1.339025 48 1 0 5.296506 0.437569 -2.476500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610601 4.273448 6.297597 0.000000 5 N 5.075401 3.634323 6.201240 2.932807 0.000000 6 N 2.562361 5.336965 8.722238 3.130785 4.812582 7 N 5.930082 4.755991 6.548415 2.772397 1.351449 8 N 7.155939 5.002663 6.401408 4.786120 2.189792 9 N 9.352614 12.863484 15.806019 9.565734 11.113505 10 C 3.861220 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369704 2.392980 3.841130 12 C 3.672108 2.970090 6.386068 2.407791 1.449849 13 C 5.017564 2.372172 4.139056 2.420126 2.919243 14 C 3.916355 4.081274 6.380547 2.822986 5.029283 15 C 1.749924 4.146206 7.840102 3.023649 4.307097 16 C 5.229513 1.352089 3.591953 3.738443 3.484895 17 C 6.259354 3.616193 3.612967 2.746996 3.659820 18 C 2.537978 6.260733 9.980204 4.400955 5.660594 19 C 6.536791 2.333944 2.345295 4.868713 4.524346 20 C 7.405308 4.111162 2.355570 4.136345 4.661054 21 C 5.958771 3.844340 6.111220 4.205504 1.342007 22 C 1.711966 6.009109 10.154423 5.140239 5.872867 23 C 7.497863 3.590255 1.341071 4.994406 5.001143 24 C 3.979086 7.641953 11.141432 5.201269 6.619978 25 C 7.072220 5.396380 6.623930 4.017220 2.090271 26 C 4.702262 8.717127 12.437613 6.550922 7.703154 27 C 4.977247 8.088752 11.096376 4.950365 6.757575 28 C 6.077374 9.996820 13.545233 7.479425 8.732941 29 C 6.294724 9.451928 12.319165 6.119398 7.907814 30 C 6.767011 10.332613 13.496813 7.298362 8.829285 31 C 8.191564 11.724192 14.757906 8.525155 10.069809 32 H 2.767124 2.330291 6.076763 3.305078 4.107619 33 H 3.270260 3.895954 7.443228 2.597010 2.072897 34 H 3.416075 2.314083 6.347150 3.356093 2.059650 35 H 4.385229 4.943753 6.933964 2.538191 5.198796 36 H 4.784493 3.887804 5.443671 3.110908 5.176054 37 H 3.821736 4.585049 7.064805 3.852010 5.940642 38 H 5.207859 4.606868 6.389995 0.977358 2.436844 39 H 6.469662 4.494334 4.497723 2.325243 3.851212 40 H 6.938361 2.570340 2.609920 5.841463 5.229210 41 H 8.360994 5.195092 2.599159 4.755767 5.453667 42 H 5.866370 3.475891 6.139634 4.881688 2.131596 43 H 2.446067 6.819543 11.113696 6.185806 6.699394 44 H 8.005351 6.397222 7.120124 4.610693 3.131566 45 H 4.432917 8.676874 12.666680 7.031663 7.907741 46 H 4.909960 7.485557 10.183955 4.052623 6.152633 47 H 6.775319 10.844865 14.532405 8.508128 9.612556 48 H 7.118628 9.940264 12.447211 6.291038 8.248475 6 7 8 9 10 6 N 0.000000 7 N 5.089777 0.000000 8 N 6.962317 2.254271 0.000000 9 N 7.613657 10.720138 12.707126 0.000000 10 C 3.236119 2.974499 4.501569 10.399947 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588701 2.428991 3.609081 10.455342 1.547260 13 C 4.676354 3.424753 4.416830 11.842300 1.535094 14 C 3.025951 5.383634 7.030081 10.099343 2.553951 15 C 1.299056 4.887193 6.495512 8.873633 2.558866 16 C 5.525424 4.317839 4.703349 12.940532 2.577666 17 C 5.504854 3.703321 4.731739 12.237691 2.548779 18 C 1.377625 5.989788 7.754709 6.865811 4.444793 19 C 6.855859 5.240325 5.256021 14.237168 3.867889 20 C 6.839913 4.732893 5.278785 13.590722 3.844864 21 C 6.058813 2.198945 1.324499 12.298854 3.606747 22 C 2.315191 6.470876 7.940549 7.774517 4.816368 23 C 7.399912 5.388165 5.502550 14.509894 4.332982 24 C 2.454883 6.711318 8.606260 5.395748 5.557904 25 C 6.398737 1.323689 1.353553 11.755375 4.127485 26 C 3.746161 7.843381 9.620048 4.833160 6.829809 27 C 2.830905 6.581781 8.659853 4.833696 5.643403 28 C 4.880749 8.714230 10.557471 3.511202 7.934432 29 C 4.216564 7.593174 9.686716 3.511404 6.934848 30 C 5.074062 8.606736 10.592823 2.591969 7.985360 31 C 6.468612 9.742982 11.734442 1.163411 9.304350 32 H 3.329294 4.966594 6.102441 10.940508 2.143366 33 H 2.969614 2.734580 4.159821 9.483086 2.160987 34 H 4.073815 3.303558 3.919815 11.139361 2.194416 35 H 2.799434 5.293517 7.178721 9.319625 2.834081 36 H 4.064419 5.510557 6.986971 11.066620 2.768379 37 H 3.256804 6.387291 7.988639 10.133998 3.502404 38 H 3.793490 1.917585 4.052118 9.746499 1.934177 39 H 5.279790 3.545460 4.959677 11.539052 2.710647 40 H 7.586654 6.078347 5.814866 15.074842 4.730523 41 H 7.581827 5.306064 5.861902 14.000979 4.714302 42 H 6.412377 3.228129 2.153226 12.904771 4.016949 43 H 3.359316 7.332644 8.684127 7.746325 5.836285 44 H 7.099978 2.103223 2.150471 11.915465 4.961059 45 H 4.111233 8.212579 9.824477 5.633536 7.107026 46 H 2.449647 5.895732 8.055593 5.652301 4.884095 47 H 5.847289 9.635887 11.396616 3.494429 8.904204 48 H 4.844802 7.772593 9.929895 3.495001 7.274342 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527006 2.530085 0.000000 14 C 1.531156 3.906225 3.070549 0.000000 15 C 1.505915 2.910927 3.876382 2.488147 0.000000 16 C 3.157681 3.105508 1.395984 3.814830 4.491106 17 C 3.574819 3.638273 1.397084 3.634969 4.922862 18 C 3.676253 4.457509 5.915108 4.280827 2.221027 19 C 4.438873 4.407601 2.451923 4.834516 5.829652 20 C 4.749214 4.804648 2.442783 4.687740 6.175915 21 C 4.910039 2.533987 3.634462 6.129082 5.439312 22 C 3.914219 4.586003 6.197346 4.757943 2.438770 23 C 5.074128 5.089101 2.797996 5.178456 6.532461 24 C 4.942932 5.584296 7.054913 5.333695 3.585189 25 C 5.644457 3.479006 4.239411 6.575182 6.147393 26 C 6.174396 6.688644 8.337758 6.626536 4.732203 27 C 5.224118 5.879844 7.088057 5.358372 4.123978 28 C 7.366482 7.826654 9.445935 7.698509 5.979960 29 C 6.587029 7.145070 8.358309 6.633191 5.509673 30 C 7.549176 8.031806 9.460657 7.706546 6.310352 31 C 8.923596 9.356368 10.761270 9.011704 7.720726 32 H 1.094141 2.814850 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150205 2.577937 34 H 2.768170 1.089816 2.828858 4.236815 3.133915 35 H 2.167550 4.191158 3.542740 1.090972 2.748349 36 H 2.172171 4.239805 2.696159 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718950 38 H 3.222967 2.410525 2.732879 3.787456 3.751568 39 H 3.767041 3.870680 2.131131 3.654324 4.951821 40 H 5.147832 5.092878 3.427757 5.607723 6.468714 41 H 5.633868 5.711213 3.427796 5.397227 7.034107 42 H 5.103302 2.873507 3.943810 6.408257 5.626388 43 H 4.947948 5.465525 7.199439 5.796882 3.498535 44 H 6.490811 4.462057 5.036965 7.289593 6.982592 45 H 6.362581 6.833685 8.594216 6.948808 4.863917 46 H 4.571324 5.317928 6.258474 4.576880 3.717022 47 H 8.305936 8.710412 10.422281 8.681978 6.876317 48 H 7.049436 7.600313 8.618002 6.949385 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648156 6.826300 0.000000 19 C 1.385344 2.783685 8.007251 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782366 4.309042 6.828285 4.544216 4.997711 22 C 6.662791 7.301170 1.373794 8.015703 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925628 7.810053 1.470282 9.276382 9.178207 25 C 4.912532 4.341971 7.251147 5.585455 5.076435 26 C 9.127002 9.158041 2.511219 10.493988 10.524770 27 C 8.142672 7.608425 2.482822 9.441245 8.976465 28 C 10.326773 10.156553 3.780606 11.685646 11.535626 29 C 9.464200 8.777869 3.762843 10.745982 10.135736 30 C 10.483986 9.992002 4.273870 11.806146 11.364955 31 C 11.830754 11.211232 5.702409 13.138382 12.574327 32 H 2.737852 3.859109 4.307596 3.969869 4.826644 33 H 4.140044 4.492532 3.632655 5.471896 5.749117 34 H 2.893291 4.121992 4.799247 4.169380 5.116497 35 H 4.550600 3.846173 4.098475 5.568710 4.994153 36 H 3.347440 3.009945 5.347785 4.129441 3.849077 37 H 4.527759 4.636980 4.296850 5.489768 5.580045 38 H 4.022890 2.899623 4.939130 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867723 2.148173 40 H 2.152978 3.867071 8.657558 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401672 1.084156 42 H 3.715677 4.803223 7.103218 4.406085 5.371582 43 H 7.581588 8.340985 2.220599 8.923555 9.593704 44 H 5.798799 4.892122 7.953634 6.368392 5.533182 45 H 9.239618 9.540153 2.745860 10.611020 10.882770 46 H 7.393685 6.663147 2.671016 8.644899 8.016465 47 H 11.250683 11.179923 4.655730 12.619316 12.558673 48 H 9.812833 8.870170 4.630147 11.038682 10.193147 21 22 23 24 25 21 C 0.000000 22 C 6.876660 0.000000 23 C 5.078183 8.854900 0.000000 24 C 7.824615 2.538564 9.812300 0.000000 25 C 2.091044 7.662746 5.632864 7.947990 0.000000 26 C 8.829390 3.025449 11.106022 1.403795 9.023747 27 C 8.036909 3.778161 9.784888 1.403225 7.812261 28 C 9.876213 4.409444 12.213779 2.425971 9.857527 29 C 9.171712 4.960038 11.020402 2.426864 8.756781 30 C 10.036717 5.219097 12.180711 2.803780 9.740310 31 C 11.265923 6.624003 13.452540 4.232337 10.820565 32 H 4.950253 4.211220 4.844610 5.688424 6.038149 33 H 3.198083 3.824765 6.131997 4.665104 3.871317 34 H 2.646750 4.615214 5.107987 6.066499 4.137748 35 H 6.410845 4.871567 5.727239 4.901594 6.527970 36 H 6.153628 5.781594 4.315867 6.398562 6.582420 37 H 7.009736 4.634220 5.932764 5.355326 7.593267 38 H 3.677089 5.671036 5.124261 5.635905 3.138828 39 H 4.687615 7.285938 3.372894 7.435123 4.276386 40 H 5.058646 8.515411 2.162745 9.990327 6.336675 41 H 5.779241 9.439997 2.145544 9.850808 5.539163 42 H 1.081145 6.945190 5.176063 8.214235 3.150664 43 H 7.614916 1.080595 9.826307 2.948789 8.471267 44 H 3.136799 8.480338 6.223304 8.509504 1.081494 45 H 8.945819 2.727641 11.342269 2.165852 9.366127 46 H 7.472841 4.044677 8.889754 2.147374 7.148082 47 H 10.705024 5.068021 13.198555 3.408812 10.745023 48 H 9.528091 5.902218 11.180891 3.410001 8.893788 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403278 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141344 8.078519 7.520930 8.394568 33 H 5.708470 5.023792 6.822098 6.258377 7.064886 34 H 7.066138 6.560761 8.294006 7.866627 8.653664 35 H 6.255862 4.668976 7.193448 5.858924 7.028324 36 H 7.707180 6.350283 8.764366 7.592828 8.719447 37 H 6.542116 5.514563 7.633463 6.769530 7.737431 38 H 6.934652 5.331859 7.797834 6.407249 7.572453 39 H 8.812580 7.055138 9.703366 8.132262 9.405404 40 H 11.149432 10.262828 12.389808 11.595008 12.599712 41 H 11.223671 9.517515 12.161547 10.599231 11.882329 42 H 9.151808 8.584002 10.278380 9.774492 10.567625 43 H 2.916967 4.325221 4.253997 5.325393 5.300531 44 H 9.582629 8.226148 10.304316 9.050294 10.063791 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875085 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384837 3.251646 0.000000 34 H 10.016989 2.606215 1.778850 0.000000 35 H 8.269224 3.059450 4.266826 4.749618 0.000000 36 H 9.998128 2.496745 4.716834 4.526853 1.776020 37 H 9.044964 2.473781 4.854942 4.877591 1.774120 38 H 8.742530 4.034329 2.601248 3.460971 3.493051 39 H 10.555999 4.319702 4.530221 4.581098 3.546424 40 H 13.958623 4.494194 6.149632 4.650788 6.437650 41 H 13.028856 5.806660 6.602041 6.115929 5.556285 42 H 11.842626 4.914947 3.580115 2.546624 6.846558 43 H 6.634818 5.143026 4.667068 5.398036 5.927130 44 H 11.047562 6.969083 4.766397 5.189973 7.122488 45 H 4.580812 6.844863 5.865872 7.050679 6.737481 46 H 4.596481 5.573977 4.588236 6.089810 3.781733 47 H 2.676233 8.956400 7.684975 9.113135 8.222548 48 H 2.676185 8.049024 6.780414 8.413842 6.059044 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990478 4.822314 0.000000 39 H 3.172068 4.712610 2.411790 0.000000 40 H 4.930470 6.132237 6.056359 4.951074 0.000000 41 H 4.521865 6.288922 4.768182 2.498499 4.300606 42 H 6.420131 7.187039 4.508409 5.357723 4.702281 43 H 6.815461 5.592500 6.667487 8.347232 9.355085 44 H 7.266485 8.339002 3.662842 4.660628 7.154873 45 H 8.032693 6.783842 7.431891 9.306702 11.177768 46 H 5.499930 4.866874 4.470429 6.054667 9.518182 47 H 9.758750 8.563455 8.810112 10.753464 13.285554 48 H 7.825625 7.159754 6.524788 8.119462 11.945112 41 42 43 44 45 41 H 0.000000 42 H 6.242876 0.000000 43 H 10.485524 7.610382 0.000000 44 H 5.806682 4.167879 9.291129 0.000000 45 H 11.654242 9.146131 2.249349 10.006690 0.000000 46 H 8.509543 8.080275 4.798976 7.538828 4.298493 47 H 13.206998 11.060164 4.700284 11.197295 2.451451 48 H 10.551837 10.217367 6.348166 9.072732 4.959837 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741428 0.0622862 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2517638221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2833 2640. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2430 764. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000459 -0.000003123 -0.000002182 2 9 0.000000281 -0.000002324 -0.000000782 3 9 -0.000000167 0.000001424 -0.000000227 4 8 -0.000000156 0.000001390 0.000000550 5 7 -0.000000004 -0.000001200 0.000003039 6 7 0.000000095 -0.000000334 -0.000001408 7 7 -0.000000180 0.000000356 0.000003701 8 7 -0.000000111 -0.000001104 0.000005200 9 7 -0.000000305 0.000002424 -0.000000005 10 6 -0.000000011 0.000000075 0.000000141 11 6 0.000000015 -0.000000324 -0.000001599 12 6 0.000000125 -0.000001343 0.000001309 13 6 -0.000000093 0.000000454 -0.000000107 14 6 -0.000000005 0.000001091 -0.000002903 15 6 0.000000245 -0.000001071 -0.000001637 16 6 0.000000017 -0.000000761 -0.000000355 17 6 -0.000000230 0.000001969 0.000000349 18 6 0.000000080 -0.000001149 -0.000001463 19 6 0.000000173 -0.000000475 -0.000000422 20 6 -0.000000338 0.000002352 0.000000273 21 6 0.000000156 -0.000001837 0.000003829 22 6 0.000000462 -0.000002859 -0.000001868 23 6 -0.000000103 0.000001159 -0.000000247 24 6 0.000000145 -0.000000472 -0.000001074 25 6 -0.000000241 0.000000374 0.000005178 26 6 0.000000100 -0.000001392 -0.000001267 27 6 -0.000000159 0.000001251 -0.000000786 28 6 0.000000052 -0.000000668 -0.000000732 29 6 -0.000000322 0.000001939 -0.000000537 30 6 -0.000000158 0.000001042 -0.000000635 31 6 -0.000000020 0.000001827 -0.000000325 32 1 0.000000273 -0.000001361 -0.000002148 33 1 0.000000123 -0.000001486 0.000001448 34 1 0.000000281 -0.000002490 0.000000854 35 1 -0.000000151 0.000002068 -0.000002452 36 1 -0.000000058 0.000001593 -0.000002894 37 1 0.000000051 0.000000752 -0.000004094 38 1 -0.000000259 0.000001562 0.000001824 39 1 -0.000000354 0.000002948 0.000000649 40 1 0.000000185 -0.000001439 -0.000000836 41 1 -0.000000451 0.000003585 0.000000510 42 1 0.000000256 -0.000003009 0.000003401 43 1 0.000000591 -0.000003822 -0.000001922 44 1 -0.000000355 0.000001190 0.000006061 45 1 0.000000390 -0.000002623 -0.000001570 46 1 -0.000000165 0.000001923 -0.000000635 47 1 0.000000217 -0.000001334 -0.000001044 48 1 -0.000000376 0.000003254 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006061 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000044 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= 7.00D-11 DEPred=-3.96D-12 R=-1.77D+01 Trust test=-1.77D+01 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-3.54382392D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44214 0.55786 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 -0.00000 0.00000 0.00000 1.92571 A15 1.94263 0.00000 -0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85445 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92019 0.00000 -0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 0.00000 -0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 0.00000 1.98167 A37 2.10793 0.00000 -0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 -0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 -0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 -0.00000 0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 -0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00000 0.00000 3.14047 D5 -2.80482 0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 -0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00000 0.00000 -0.92453 D31 1.24659 0.00000 0.00000 0.00000 0.00000 1.24660 D32 -2.98885 -0.00000 0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 0.00000 0.00000 -2.99463 D34 -0.82351 0.00000 0.00000 0.00000 0.00000 -0.82350 D35 1.22423 0.00000 0.00000 0.00000 0.00000 1.22424 D36 1.17167 0.00000 0.00000 0.00000 0.00000 1.17167 D37 -2.94039 0.00000 0.00000 0.00000 0.00000 -2.94038 D38 -0.89265 -0.00000 0.00000 0.00000 0.00000 -0.89264 D39 1.15748 0.00000 -0.00000 -0.00000 -0.00000 1.15748 D40 -0.92715 0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 -0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 -0.00000 0.00000 -0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92718 -0.00000 0.00000 0.00000 0.00001 1.92719 D64 -1.24575 0.00000 0.00001 0.00000 0.00001 -1.24574 D65 -2.17267 -0.00000 0.00000 0.00000 0.00001 -2.17266 D66 0.93759 0.00000 0.00001 0.00000 0.00001 0.93760 D67 -0.11052 -0.00000 0.00000 0.00000 0.00001 -0.11051 D68 2.99973 0.00000 0.00001 0.00000 0.00001 2.99974 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12052 -0.00000 -0.00001 -0.00000 -0.00001 -3.12054 D90 0.02139 -0.00000 -0.00001 -0.00000 -0.00001 0.02138 D91 0.01995 -0.00000 -0.00001 -0.00000 -0.00001 0.01994 D92 -3.12132 -0.00000 -0.00001 0.00000 -0.00001 -3.12133 D93 -3.14144 0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D102 0.00199 -0.00000 -0.00000 0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 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 0.000017 0.000004 NO Predicted change in Energy=-6.986269D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713800 2.562422 2 9 0 -3.569247 -1.143959 1.731352 3 9 0 -7.010177 -1.112383 -1.438991 4 8 0 -0.873668 0.291264 -1.258021 5 7 0 -2.131459 2.040653 0.731690 6 7 0 1.550469 -1.017450 0.229470 7 7 0 -1.824188 2.743501 -0.380966 8 7 0 -3.485723 3.761327 0.752644 9 7 0 8.661930 0.927570 -1.671002 10 6 0 -1.561456 -0.209443 -0.138604 11 6 0 -0.886588 -1.561877 0.255932 12 6 0 -1.438695 0.801547 1.026232 13 6 0 -3.038262 -0.457415 -0.476343 14 6 0 -0.805195 -2.513047 -0.941186 15 6 0 0.478581 -1.382904 0.865902 16 6 0 -3.968997 -0.908060 0.461432 17 6 0 -3.519368 -0.241668 -1.770110 18 6 0 2.652342 -0.968162 1.054877 19 6 0 -5.304113 -1.135603 0.170114 20 6 0 -4.850935 -0.455909 -2.113842 21 6 0 -3.122948 2.659233 1.391456 22 6 0 2.404348 -1.315425 2.360716 23 6 0 -5.722302 -0.899856 -1.131287 24 6 0 3.949162 -0.565486 0.491104 25 6 0 -2.666632 3.762963 -0.324942 26 6 0 5.113450 -0.519673 1.274031 27 6 0 4.034987 -0.215430 -0.865044 28 6 0 6.325585 -0.136961 0.724162 29 6 0 5.242171 0.168897 -1.426832 30 6 0 6.397470 0.210543 -0.633507 31 6 0 7.645514 0.605722 -1.205344 32 1 0 -1.526746 -2.011923 1.020654 33 1 0 -0.380790 1.026746 1.183414 34 1 0 -1.859957 0.400828 1.948003 35 1 0 -0.152251 -2.099666 -1.711251 36 1 0 -1.796762 -2.677396 -1.370576 37 1 0 -0.403622 -3.479061 -0.624245 38 1 0 -1.072803 1.246454 -1.314453 39 1 0 -2.815693 0.097136 -2.521985 40 1 0 -5.988984 -1.484008 0.933928 41 1 0 -5.210756 -0.284926 -3.122151 42 1 0 -3.536277 2.282157 2.316576 43 1 0 3.087456 -1.360535 3.196786 44 1 0 -2.681024 4.529535 -1.087693 45 1 0 5.079863 -0.785916 2.325183 46 1 0 3.137080 -0.249175 -1.471467 47 1 0 7.218660 -0.105714 1.339037 48 1 0 5.296501 0.437571 -2.476498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753218 4.678896 0.000000 4 O 4.610607 4.273448 6.297596 0.000000 5 N 5.075408 3.634325 6.201240 2.932806 0.000000 6 N 2.562361 5.336961 8.722238 3.130783 4.812569 7 N 5.930090 4.755992 6.548414 2.772397 1.351449 8 N 7.155947 5.002667 6.401413 4.786120 2.189792 9 N 9.352613 12.863473 15.806017 9.565723 11.113466 10 C 3.861224 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369706 2.392979 3.841130 12 C 3.672115 2.970090 6.386067 2.407791 1.449849 13 C 5.017565 2.372172 4.139056 2.420126 2.919243 14 C 3.916351 4.081280 6.380554 2.822983 5.029282 15 C 1.749924 4.146204 7.840103 3.023650 4.307095 16 C 5.229513 1.352089 3.591953 3.738444 3.484895 17 C 6.259356 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260726 9.980203 4.400954 5.660580 19 C 6.536789 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958777 3.844344 6.111224 4.205504 1.342007 22 C 1.711966 6.009104 10.154421 5.140242 5.872864 23 C 7.497862 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641945 11.141431 5.201264 6.619955 25 C 7.072228 5.396383 6.623933 4.017220 2.090271 26 C 4.702261 8.717115 12.437609 6.550915 7.703123 27 C 4.977247 8.088746 11.096377 4.950360 6.757554 28 C 6.077373 9.996808 13.545228 7.479416 8.732906 29 C 6.294724 9.451920 12.319166 6.119391 7.907787 30 C 6.767010 10.332602 13.496811 7.298354 8.829252 31 C 8.191564 11.724181 14.757904 8.525146 10.069773 32 H 2.767124 2.330293 6.076762 3.305078 4.107622 33 H 3.270269 3.895954 7.443228 2.597011 2.072897 34 H 3.416081 2.314082 6.347149 3.356093 2.059650 35 H 4.385224 4.943758 6.933974 2.538189 5.198795 36 H 4.784490 3.887813 5.443679 3.110902 5.176054 37 H 3.821730 4.585053 7.064810 3.852007 5.940642 38 H 5.207866 4.606869 6.389995 0.977358 2.436844 39 H 6.469664 4.494334 4.497723 2.325242 3.851212 40 H 6.938360 2.570340 2.609920 5.841463 5.229210 41 H 8.360995 5.195092 2.599159 4.755766 5.453668 42 H 5.866376 3.475895 6.139639 4.881689 2.131596 43 H 2.446067 6.819538 11.113694 6.185810 6.699392 44 H 8.005359 6.397225 7.120127 4.610693 3.131567 45 H 4.432916 8.676861 12.666674 7.031656 7.907709 46 H 4.909960 7.485554 10.183958 4.052620 6.152619 47 H 6.775318 10.844851 14.532399 8.508118 9.612517 48 H 7.118628 9.940258 12.447213 6.291031 8.248450 6 7 8 9 10 6 N 0.000000 7 N 5.089764 0.000000 8 N 6.962302 2.254271 0.000000 9 N 7.613657 10.720097 12.707073 0.000000 10 C 3.236114 2.974499 4.501571 10.399936 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588689 2.428991 3.609082 10.455314 1.547260 13 C 4.676352 3.424753 4.416833 11.842292 1.535094 14 C 3.025955 5.383632 7.030083 10.099353 2.553951 15 C 1.299056 4.887192 6.495509 8.873633 2.558866 16 C 5.525422 4.317839 4.703353 12.940523 2.577666 17 C 5.504853 3.703322 4.731743 12.237686 2.548779 18 C 1.377625 5.989776 7.754692 6.865811 4.444789 19 C 6.855858 5.240326 5.256026 14.237161 3.867889 20 C 6.839913 4.732893 5.278790 13.590719 3.844864 21 C 6.058799 2.198944 1.324499 12.298807 3.606749 22 C 2.315191 6.470875 7.940544 7.774517 4.816368 23 C 7.399912 5.388165 5.502555 14.509890 4.332982 24 C 2.454883 6.711295 8.606232 5.395748 5.557896 25 C 6.398724 1.323689 1.353553 11.755324 4.127486 26 C 3.746161 7.843350 9.620009 4.833161 6.829799 27 C 2.830905 6.581759 8.659827 4.833696 5.643397 28 C 4.880749 8.714194 10.557425 3.511203 7.934421 29 C 4.216564 7.593145 9.686681 3.511404 6.934840 30 C 5.074062 8.606702 10.592779 2.591969 7.985350 31 C 6.468612 9.742944 11.734393 1.163411 9.304339 32 H 3.329294 4.966596 6.102446 10.940509 2.143366 33 H 2.969598 2.734580 4.159820 9.483054 2.160987 34 H 4.073804 3.303558 3.919815 11.139334 2.194416 35 H 2.799436 5.293515 7.178722 9.319633 2.834082 36 H 4.064421 5.510554 6.986974 11.066629 2.768378 37 H 3.256813 6.387290 7.988641 10.134019 3.502403 38 H 3.793484 1.917584 4.052118 9.746478 1.934177 39 H 5.279789 3.545460 4.959681 11.539048 2.710647 40 H 7.586653 6.078347 5.814871 15.074835 4.730523 41 H 7.581829 5.306064 5.861907 14.000979 4.714302 42 H 6.412364 3.228129 2.153226 12.904725 4.016951 43 H 3.359316 7.332645 8.684123 7.746325 5.836285 44 H 7.099965 2.103223 2.150471 11.915411 4.961059 45 H 4.111233 8.212548 9.824436 5.633537 7.107016 46 H 2.449646 5.895718 8.055577 5.652301 4.884091 47 H 5.847289 9.635847 11.396564 3.494430 8.904191 48 H 4.844802 7.772566 9.929863 3.495001 7.274335 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814835 4.491105 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457497 5.915105 4.280830 2.221027 19 C 4.438874 4.407600 2.451923 4.834522 5.829651 20 C 4.749215 4.804647 2.442783 4.687745 6.175916 21 C 4.910040 2.533988 3.634465 6.129085 5.439309 22 C 3.914219 4.586000 6.197345 4.757943 2.438770 23 C 5.074129 5.089101 2.797995 5.178462 6.532462 24 C 4.942932 5.584277 7.054908 5.333701 3.585189 25 C 5.644457 3.479007 4.239413 6.575182 6.147391 26 C 6.174396 6.688620 8.337751 6.626544 4.732203 27 C 5.224118 5.879827 7.088053 5.358377 4.123978 28 C 7.366482 7.826627 9.445926 7.698519 5.979959 29 C 6.587029 7.145050 8.358305 6.633198 5.509673 30 C 7.549176 8.031781 9.460650 7.706555 6.310352 31 C 8.923596 9.356342 10.761262 9.011713 7.720726 32 H 1.094141 2.814853 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150203 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133911 35 H 2.167550 4.191156 3.542745 1.090972 2.748348 36 H 2.172171 4.239804 2.696162 1.092973 3.443070 37 H 2.164153 4.703090 4.011676 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787452 3.751568 39 H 3.767040 3.870680 2.131130 3.654324 4.951822 40 H 5.147834 5.092878 3.427757 5.607731 6.468713 41 H 5.633869 5.711213 3.427796 5.397231 7.034109 42 H 5.103304 2.873507 3.943814 6.408261 5.626385 43 H 4.947948 5.465524 7.199439 5.796882 3.498536 44 H 6.490811 4.462057 5.036967 7.289593 6.982590 45 H 6.362582 6.833660 8.594207 6.948817 4.863917 46 H 4.571324 5.317917 6.258473 4.576882 3.717022 47 H 8.305936 8.710383 10.422272 8.681988 6.876317 48 H 7.049436 7.600294 8.617998 6.949391 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648152 6.826299 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782369 4.309045 6.828269 4.544220 4.997715 22 C 6.662789 7.301171 1.373794 8.015700 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925622 7.810051 1.470282 9.276377 9.178206 25 C 4.912534 4.341974 7.251133 5.585458 5.076438 26 C 9.126993 9.158036 2.511219 10.493980 10.524767 27 C 8.142668 7.608424 2.482822 9.441243 8.976466 28 C 10.326763 10.156547 3.780605 11.685638 11.535622 29 C 9.464195 8.777868 3.762844 10.745979 10.135736 30 C 10.483978 9.991998 4.273870 11.806140 11.364953 31 C 11.830746 11.211227 5.702409 13.138376 12.574325 32 H 2.737853 3.859108 4.307596 3.969869 4.826643 33 H 4.140044 4.492533 3.632640 5.471895 5.749118 34 H 2.893291 4.121992 4.799235 4.169379 5.116496 35 H 4.550607 3.846179 4.098476 5.568719 4.994161 36 H 3.347448 3.009945 5.347787 4.129451 3.849081 37 H 4.527763 4.636981 4.296858 5.489773 5.580048 38 H 4.022890 2.899623 4.939125 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867722 2.148174 40 H 2.152978 3.867071 8.657555 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715682 4.803226 7.103201 4.406090 5.371586 43 H 7.581585 8.340987 2.220599 8.923552 9.593705 44 H 5.798801 4.892125 7.953620 6.368395 5.533185 45 H 9.239608 9.540147 2.745860 10.611011 10.882765 46 H 7.393684 6.663149 2.671016 8.644900 8.016469 47 H 11.250672 11.179916 4.655730 12.619307 12.558668 48 H 9.812829 8.870169 4.630147 11.038680 10.193149 21 22 23 24 25 21 C 0.000000 22 C 6.876654 0.000000 23 C 5.078187 8.854899 0.000000 24 C 7.824589 2.538564 9.812298 0.000000 25 C 2.091044 7.662742 5.632867 7.947965 0.000000 26 C 8.829354 3.025449 11.106017 1.403794 9.023711 27 C 8.036885 3.778161 9.784887 1.403225 7.812236 28 C 9.876172 4.409443 12.213774 2.425971 9.857484 29 C 9.171681 4.960038 11.020401 2.426864 8.756748 30 C 10.036678 5.219097 12.180708 2.803780 9.740269 31 C 11.265880 6.624002 13.452537 4.232337 10.820519 32 H 4.950258 4.211220 4.844609 5.688424 6.038152 33 H 3.198082 3.824761 6.131997 4.665081 3.871317 34 H 2.646750 4.615209 5.107986 6.066480 4.137748 35 H 6.410846 4.871565 5.727248 4.901598 6.527969 36 H 6.153632 5.781594 4.315875 6.398567 6.582420 37 H 7.009738 4.634222 5.932769 5.355339 7.593267 38 H 3.677089 5.671038 5.124260 5.635894 3.138828 39 H 4.687618 7.285940 3.372894 7.435122 4.276389 40 H 5.058650 8.515408 2.162745 9.990322 6.336678 41 H 5.779244 9.439999 2.145544 9.850809 5.539166 42 H 1.081145 6.945183 5.176067 8.214208 3.150664 43 H 7.614912 1.080595 9.826306 2.948789 8.471265 44 H 3.136799 8.480336 6.223307 8.509478 1.081494 45 H 8.945781 2.727640 11.342263 2.165853 9.366090 46 H 7.472826 4.044677 8.889756 2.147374 7.148066 47 H 10.704978 5.068020 13.198548 3.408812 10.744975 48 H 9.528062 5.902219 11.180891 3.410001 8.893757 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520930 8.394569 33 H 5.708441 5.023770 6.822067 6.258352 7.064856 34 H 7.066114 6.560745 8.293980 7.866608 8.653641 35 H 6.255869 4.668980 7.193456 5.858930 7.028331 36 H 7.707188 6.350286 8.764374 7.592833 8.719454 37 H 6.542134 5.514574 7.633483 6.769544 7.737449 38 H 6.934636 5.331847 7.797816 6.407234 7.572435 39 H 8.812576 7.055138 9.703362 8.132261 9.405401 40 H 11.149424 10.262826 12.389800 11.595004 12.599706 41 H 11.223670 9.517517 12.161545 10.599233 11.882329 42 H 9.151772 8.583978 10.278338 9.774462 10.567587 43 H 2.916966 4.325222 4.253996 5.325393 5.300531 44 H 9.582592 8.226122 10.304272 9.050259 10.063748 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384806 3.251648 0.000000 34 H 10.016963 2.606219 1.778850 0.000000 35 H 8.269232 3.059450 4.266821 4.749618 0.000000 36 H 9.998136 2.496746 4.716832 4.526856 1.776020 37 H 9.044983 2.473780 4.854940 4.877592 1.774120 38 H 8.742510 4.034329 2.601248 3.460971 3.493048 39 H 10.555995 4.319700 4.530221 4.581097 3.546428 40 H 13.958617 4.494195 6.149632 4.650787 6.437659 41 H 13.028856 5.806659 6.602041 6.115929 5.556293 42 H 11.842584 4.914953 3.580113 2.546624 6.846560 43 H 6.634818 5.143026 4.667067 5.398033 5.927128 44 H 11.047513 6.969086 4.766396 5.189974 7.122487 45 H 4.580813 6.844864 5.865842 7.050654 6.737489 46 H 4.596481 5.573977 4.588222 6.089800 3.781734 47 H 2.676233 8.956401 7.684942 9.113107 8.222556 48 H 2.676185 8.049024 6.780392 8.413825 6.059049 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990472 4.822311 0.000000 39 H 3.172064 4.712609 2.411790 0.000000 40 H 4.930481 6.132243 6.056359 4.951074 0.000000 41 H 4.521867 6.288924 4.768182 2.498500 4.300607 42 H 6.420138 7.187043 4.508410 5.357726 4.702286 43 H 6.815461 5.592500 6.667491 8.347234 9.355081 44 H 7.266484 8.339002 3.662842 4.660631 7.154876 45 H 8.032701 6.783860 7.431875 9.306697 11.177759 46 H 5.499930 4.866880 4.470422 6.054670 9.518182 47 H 9.758759 8.563477 8.810092 10.753459 13.285544 48 H 7.825629 7.159767 6.524774 8.119462 11.945110 41 42 43 44 45 41 H 0.000000 42 H 6.242880 0.000000 43 H 10.485525 7.610376 0.000000 44 H 5.806686 4.167878 9.291128 0.000000 45 H 11.654238 9.146092 2.249347 10.006653 0.000000 46 H 8.509548 8.080261 4.798977 7.538812 4.298494 47 H 13.206995 11.060117 4.700282 11.197246 2.451451 48 H 10.551840 10.217339 6.348167 9.072698 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741425 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2522793227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3136. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1636 1437. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3136. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2401 720. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000473 -0.000003134 -0.000002075 2 9 0.000000313 -0.000002311 -0.000000744 3 9 -0.000000149 0.000001435 -0.000000233 4 8 -0.000000199 0.000001496 0.000000607 5 7 -0.000000065 -0.000000950 0.000002984 6 7 0.000000114 -0.000000209 -0.000001397 7 7 -0.000000104 0.000000359 0.000003709 8 7 -0.000000054 -0.000001189 0.000005323 9 7 -0.000000284 0.000002397 -0.000000004 10 6 -0.000000023 0.000000078 0.000000075 11 6 0.000000105 -0.000000399 -0.000001722 12 6 0.000000119 -0.000001365 0.000001310 13 6 -0.000000034 0.000000416 0.000000036 14 6 -0.000000031 0.000001099 -0.000002846 15 6 0.000000122 -0.000001076 -0.000001619 16 6 0.000000110 -0.000000764 -0.000000479 17 6 -0.000000243 0.000002005 0.000000331 18 6 0.000000241 -0.000001224 -0.000001411 19 6 0.000000053 -0.000000469 -0.000000535 20 6 -0.000000278 0.000002360 0.000000252 21 6 0.000000063 -0.000001855 0.000003822 22 6 0.000000360 -0.000002808 -0.000001850 23 6 -0.000000146 0.000001088 -0.000000110 24 6 0.000000090 -0.000000441 -0.000001186 25 6 -0.000000217 0.000000253 0.000005100 26 6 0.000000223 -0.000001353 -0.000001276 27 6 -0.000000108 0.000001205 -0.000000710 28 6 0.000000124 -0.000000628 -0.000001020 29 6 -0.000000200 0.000001963 -0.000000424 30 6 -0.000000104 0.000001028 -0.000000525 31 6 -0.000000226 0.000001801 -0.000000245 32 1 0.000000230 -0.000001344 -0.000002122 33 1 0.000000132 -0.000001497 0.000001427 34 1 0.000000263 -0.000002501 0.000000883 35 1 -0.000000160 0.000002071 -0.000002437 36 1 -0.000000083 0.000001578 -0.000002913 37 1 0.000000065 0.000000718 -0.000004099 38 1 -0.000000246 0.000001548 0.000001796 39 1 -0.000000377 0.000002954 0.000000642 40 1 0.000000208 -0.000001439 -0.000000841 41 1 -0.000000443 0.000003580 0.000000522 42 1 0.000000242 -0.000003022 0.000003408 43 1 0.000000502 -0.000003812 -0.000002033 44 1 -0.000000359 0.000001201 0.000006059 45 1 0.000000370 -0.000002663 -0.000001592 46 1 -0.000000212 0.000001924 -0.000000653 47 1 0.000000197 -0.000001355 -0.000001074 48 1 -0.000000377 0.000003251 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006059 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000019 Search for a local minimum. Step number 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= 4.55D-13 DEPred=-6.99D-12 R=-6.51D-02 Trust test=-6.51D-02 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-6.92506438D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88591 0.11409 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 -0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 0.00000 -0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 0.00000 -0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 -0.00000 0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 -0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 -0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92019 A19 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 0.00000 0.00000 1.90526 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 0.00000 -0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 -0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 -0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 0.00000 -0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 -0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 0.00000 0.00000 3.14047 D5 -2.80481 -0.00000 -0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 0.00000 -0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 -0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 -0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 -0.00000 -0.00000 -0.00000 1.24659 D32 -2.98885 -0.00000 -0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99463 -0.00000 -0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 -0.00000 -0.00000 -0.00000 -0.82351 D35 1.22424 -0.00000 -0.00000 -0.00000 -0.00000 1.22423 D36 1.17167 -0.00000 -0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 -0.00000 -0.00000 -0.00000 -2.94039 D38 -0.89264 -0.00000 -0.00000 -0.00000 -0.00000 -0.89265 D39 1.15748 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 -0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 -0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 -0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 -0.00000 -0.00001 -0.00001 1.92718 D64 -1.24574 -0.00000 -0.00000 -0.00001 -0.00001 -1.24575 D65 -2.17266 -0.00000 -0.00000 -0.00001 -0.00001 -2.17267 D66 0.93760 -0.00000 -0.00000 -0.00001 -0.00001 0.93758 D67 -0.11051 -0.00000 -0.00000 -0.00001 -0.00001 -0.11053 D68 2.99974 -0.00000 -0.00000 -0.00001 -0.00001 2.99973 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 -0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 -0.00000 0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12054 0.00000 0.00000 0.00000 0.00000 -3.12053 D90 0.02138 0.00000 0.00000 -0.00000 0.00000 0.02138 D91 0.01994 0.00000 0.00000 -0.00000 0.00000 0.01994 D92 -3.12133 -0.00000 0.00000 -0.00000 -0.00000 -3.12133 D93 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 D108 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 0.00000 -0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 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 0.000017 0.000004 NO Predicted change in Energy=-2.083609D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713773 2.562427 2 9 0 -3.569249 -1.143968 1.731346 3 9 0 -7.010169 -1.112398 -1.439007 4 8 0 -0.873667 0.291280 -1.258012 5 7 0 -2.131475 2.040656 0.731701 6 7 0 1.550474 -1.017443 0.229470 7 7 0 -1.824205 2.743510 -0.380951 8 7 0 -3.485753 3.761319 0.752655 9 7 0 8.661945 0.927525 -1.671016 10 6 0 -1.561457 -0.209434 -0.138599 11 6 0 -0.886584 -1.561867 0.255934 12 6 0 -1.438706 0.801552 1.026241 13 6 0 -3.038261 -0.457412 -0.476344 14 6 0 -0.805188 -2.513035 -0.941186 15 6 0 0.478584 -1.382889 0.865905 16 6 0 -3.968997 -0.908066 0.461426 17 6 0 -3.519364 -0.241662 -1.770112 18 6 0 2.652346 -0.968150 1.054877 19 6 0 -5.304110 -1.135615 0.170103 20 6 0 -4.850928 -0.455909 -2.113849 21 6 0 -3.122973 2.659225 1.391464 22 6 0 2.404350 -1.315401 2.360720 23 6 0 -5.722297 -0.899865 -1.131298 24 6 0 3.949168 -0.565485 0.491102 25 6 0 -2.666656 3.762965 -0.324927 26 6 0 5.113456 -0.519671 1.274029 27 6 0 4.034995 -0.215441 -0.865049 28 6 0 6.325593 -0.136971 0.724156 29 6 0 5.242181 0.168875 -1.426840 30 6 0 6.397480 0.210522 -0.633515 31 6 0 7.645526 0.605688 -1.205356 32 1 0 -1.526740 -2.011916 1.020655 33 1 0 -0.380802 1.026757 1.183426 34 1 0 -1.859967 0.400828 1.948010 35 1 0 -0.152247 -2.099649 -1.711250 36 1 0 -1.796754 -2.677387 -1.370574 37 1 0 -0.403610 -3.479047 -0.624246 38 1 0 -1.072807 1.246470 -1.314442 39 1 0 -2.815688 0.097149 -2.521983 40 1 0 -5.988982 -1.484027 0.933913 41 1 0 -5.210747 -0.284925 -3.122159 42 1 0 -3.536304 2.282142 2.316580 43 1 0 3.087457 -1.360506 3.196791 44 1 0 -2.681051 4.529540 -1.087676 45 1 0 5.079867 -0.785905 2.325183 46 1 0 3.137089 -0.249187 -1.471473 47 1 0 7.218668 -0.105723 1.339032 48 1 0 5.296513 0.437540 -2.476508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610599 4.273448 6.297597 0.000000 5 N 5.075398 3.634324 6.201240 2.932807 0.000000 6 N 2.562361 5.336966 8.722238 3.130785 4.812583 7 N 5.930079 4.755992 6.548415 2.772398 1.351449 8 N 7.155936 5.002664 6.401407 4.786120 2.189792 9 N 9.352613 12.863486 15.806020 9.565735 11.113507 10 C 3.861219 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392980 3.841130 12 C 3.672105 2.970090 6.386067 2.407791 1.449849 13 C 5.017563 2.372172 4.139056 2.420126 2.919242 14 C 3.916356 4.081275 6.380548 2.822986 5.029283 15 C 1.749924 4.146206 7.840103 3.023648 4.307097 16 C 5.229513 1.352089 3.591953 3.738444 3.484895 17 C 6.259353 3.616193 3.612967 2.746996 3.659820 18 C 2.537978 6.260733 9.980204 4.400954 5.660592 19 C 6.536791 2.333944 2.345295 4.868713 4.524345 20 C 7.405308 4.111162 2.355570 4.136345 4.661053 21 C 5.958768 3.844341 6.111219 4.205503 1.342007 22 C 1.711966 6.009109 10.154423 5.140237 5.872864 23 C 7.497863 3.590255 1.341071 4.994406 5.001142 24 C 3.979085 7.641953 11.141432 5.201268 6.619976 25 C 7.072216 5.396381 6.623930 4.017220 2.090271 26 C 4.702261 8.717124 12.437611 6.550917 7.703144 27 C 4.977247 8.088755 11.096378 4.950369 6.757584 28 C 6.077373 9.996818 13.545231 7.479421 8.732933 29 C 6.294724 9.451931 12.319167 6.119402 7.907823 30 C 6.767011 10.332613 13.496814 7.298363 8.829286 31 C 8.191564 11.724193 14.757907 8.525156 10.069810 32 H 2.767125 2.330291 6.076764 3.305078 4.107619 33 H 3.270257 3.895954 7.443228 2.597010 2.072897 34 H 3.416072 2.314083 6.347150 3.356093 2.059650 35 H 4.385229 4.943754 6.933965 2.538191 5.198796 36 H 4.784494 3.887805 5.443672 3.110907 5.176053 37 H 3.821739 4.585049 7.064805 3.852009 5.940642 38 H 5.207856 4.606869 6.389995 0.977358 2.436844 39 H 6.469661 4.494334 4.497723 2.325243 3.851211 40 H 6.938362 2.570340 2.609920 5.841463 5.229210 41 H 8.360994 5.195092 2.599159 4.755767 5.453666 42 H 5.866367 3.475890 6.139632 4.881688 2.131596 43 H 2.446067 6.819542 11.113696 6.185804 6.699390 44 H 8.005347 6.397223 7.120124 4.610694 3.131567 45 H 4.432916 8.676869 12.666676 7.031655 7.907723 46 H 4.909960 7.485563 10.183959 4.052633 6.152651 47 H 6.775318 10.844862 14.532402 8.508122 9.612543 48 H 7.118628 9.940269 12.447214 6.291046 8.248491 6 7 8 9 10 6 N 0.000000 7 N 5.089777 0.000000 8 N 6.962317 2.254271 0.000000 9 N 7.613657 10.720140 12.707129 0.000000 10 C 3.236119 2.974499 4.501569 10.399948 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588702 2.428991 3.609082 10.455343 1.547260 13 C 4.676354 3.424753 4.416829 11.842302 1.535094 14 C 3.025950 5.383634 7.030080 10.099342 2.553951 15 C 1.299056 4.887193 6.495511 8.873634 2.558866 16 C 5.525425 4.317839 4.703349 12.940533 2.577666 17 C 5.504854 3.703321 4.731738 12.237692 2.548779 18 C 1.377625 5.989786 7.754707 6.865811 4.444792 19 C 6.855860 5.240326 5.256020 14.237169 3.867889 20 C 6.839913 4.732893 5.278784 13.590722 3.844864 21 C 6.058813 2.198944 1.324499 12.298856 3.606747 22 C 2.315191 6.470873 7.940546 7.774517 4.816366 23 C 7.399912 5.388165 5.502549 14.509895 4.332982 24 C 2.454883 6.711316 8.606259 5.395748 5.557903 25 C 6.398737 1.323689 1.353553 11.755377 4.127486 26 C 3.746161 7.843369 9.620036 4.833160 6.829804 27 C 2.830905 6.581791 8.659864 4.833696 5.643407 28 C 4.880749 8.714220 10.557461 3.511202 7.934429 29 C 4.216565 7.593183 9.686727 3.511404 6.934852 30 C 5.074062 8.606737 10.592824 2.591969 7.985361 31 C 6.468612 9.742984 11.734444 1.163411 9.304351 32 H 3.329294 4.966594 6.102442 10.940508 2.143366 33 H 2.969614 2.734580 4.159821 9.483088 2.160987 34 H 4.073816 3.303558 3.919815 11.139362 2.194416 35 H 2.799432 5.293517 7.178721 9.319623 2.834081 36 H 4.064418 5.510556 6.986970 11.066619 2.768379 37 H 3.256803 6.387291 7.988639 10.133997 3.502403 38 H 3.793490 1.917585 4.052118 9.746500 1.934177 39 H 5.279790 3.545460 4.959676 11.539052 2.710647 40 H 7.586655 6.078347 5.814866 15.074843 4.730523 41 H 7.581827 5.306063 5.861900 14.000980 4.714302 42 H 6.412378 3.228129 2.153226 12.904774 4.016949 43 H 3.359316 7.332640 8.684123 7.746325 5.836283 44 H 7.099978 2.103223 2.150471 11.915467 4.961059 45 H 4.111233 8.212559 9.824455 5.633537 7.107019 46 H 2.449647 5.895753 8.055615 5.652301 4.884103 47 H 5.847289 9.635872 11.396600 3.494429 8.904199 48 H 4.844802 7.772611 9.929914 3.495001 7.274349 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531156 3.906225 3.070549 0.000000 15 C 1.505916 2.910926 3.876382 2.488147 0.000000 16 C 3.157681 3.105508 1.395984 3.814830 4.491106 17 C 3.574819 3.638272 1.397084 3.634969 4.922862 18 C 3.676253 4.457507 5.915108 4.280827 2.221027 19 C 4.438874 4.407601 2.451923 4.834516 5.829652 20 C 4.749215 4.804647 2.442783 4.687741 6.175915 21 C 4.910039 2.533987 3.634461 6.129082 5.439312 22 C 3.914219 4.586001 6.197345 4.757945 2.438770 23 C 5.074128 5.089101 2.797996 5.178457 6.532462 24 C 4.942932 5.584295 7.054913 5.333695 3.585189 25 C 5.644457 3.479006 4.239411 6.575181 6.147393 26 C 6.174396 6.688636 8.337755 6.626539 4.732203 27 C 5.224118 5.879852 7.088060 5.358368 4.123978 28 C 7.366482 7.826648 9.445932 7.698512 5.979960 29 C 6.587029 7.145077 8.358313 6.633187 5.509674 30 C 7.549176 8.031806 9.460657 7.706545 6.310352 31 C 8.923596 9.356370 10.761271 9.011703 7.720727 32 H 1.094141 2.814851 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150205 2.577937 34 H 2.768170 1.089816 2.828858 4.236815 3.133914 35 H 2.167550 4.191157 3.542740 1.090972 2.748348 36 H 2.172171 4.239804 2.696159 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787455 3.751567 39 H 3.767041 3.870679 2.131130 3.654325 4.951821 40 H 5.147833 5.092879 3.427757 5.607724 6.468714 41 H 5.633869 5.711213 3.427796 5.397228 7.034108 42 H 5.103301 2.873507 3.943809 6.408257 5.626388 43 H 4.947948 5.465522 7.199439 5.796884 3.498535 44 H 6.490811 4.462057 5.036965 7.289593 6.982591 45 H 6.362581 6.833671 8.594210 6.948814 4.863916 46 H 4.571324 5.317943 6.258480 4.576872 3.717023 47 H 8.305936 8.710402 10.422277 8.681982 6.876317 48 H 7.049437 7.600324 8.618008 6.949379 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648156 6.826299 0.000000 19 C 1.385344 2.783685 8.007251 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782365 4.309041 6.828283 4.544215 4.997710 22 C 6.662791 7.301169 1.373794 8.015703 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925628 7.810053 1.470282 9.276382 9.178206 25 C 4.912532 4.341971 7.251145 5.585455 5.076434 26 C 9.126999 9.158038 2.511219 10.493985 10.524768 27 C 8.142675 7.608428 2.482822 9.441248 8.976467 28 C 10.326771 10.156550 3.780605 11.685644 11.535624 29 C 9.464203 8.777872 3.762844 10.745984 10.135738 30 C 10.483986 9.992002 4.273870 11.806147 11.364955 31 C 11.830755 11.211232 5.702409 13.138383 12.574328 32 H 2.737853 3.859110 4.307596 3.969870 4.826645 33 H 4.140044 4.492532 3.632653 5.471896 5.749117 34 H 2.893292 4.121992 4.799246 4.169380 5.116497 35 H 4.550601 3.846174 4.098475 5.568711 4.994154 36 H 3.347441 3.009945 5.347785 4.129442 3.849078 37 H 4.527760 4.636980 4.296851 5.489769 5.580046 38 H 4.022890 2.899623 4.939128 5.077610 4.220349 39 H 3.352806 1.084095 6.620286 3.867723 2.148173 40 H 2.152978 3.867071 8.657558 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715676 4.803221 7.103216 4.406084 5.371580 43 H 7.581587 8.340985 2.220599 8.923555 9.593704 44 H 5.798799 4.892122 7.953631 6.368393 5.533182 45 H 9.239613 9.540147 2.745860 10.611016 10.882766 46 H 7.393691 6.663153 2.671016 8.644904 8.016470 47 H 11.250680 11.179919 4.655730 12.619313 12.558669 48 H 9.812838 8.870175 4.630148 11.038686 10.193152 21 22 23 24 25 21 C 0.000000 22 C 6.876657 0.000000 23 C 5.078182 8.854899 0.000000 24 C 7.824614 2.538564 9.812300 0.000000 25 C 2.091044 7.662742 5.632864 7.947988 0.000000 26 C 8.829379 3.025449 11.106020 1.403795 9.023734 27 C 8.036919 3.778161 9.784890 1.403225 7.812271 28 C 9.876204 4.409443 12.213778 2.425971 9.857516 29 C 9.171722 4.960038 11.020404 2.426864 8.756792 30 C 10.036718 5.219097 12.180711 2.803780 9.740310 31 C 11.265925 6.624003 13.452541 4.232337 10.820567 32 H 4.950254 4.211220 4.844611 5.688424 6.038150 33 H 3.198083 3.824761 6.131997 4.665103 3.871317 34 H 2.646750 4.615211 5.107987 6.066498 4.137748 35 H 6.410844 4.871567 5.727240 4.901594 6.527970 36 H 6.153628 5.781595 4.315868 6.398562 6.582419 37 H 7.009736 4.634223 5.932765 5.355327 7.593267 38 H 3.677089 5.671033 5.124261 5.635903 3.138828 39 H 4.687614 7.285937 3.372894 7.435122 4.276386 40 H 5.058646 8.515411 2.162745 9.990327 6.336676 41 H 5.779239 9.439997 2.145544 9.850808 5.539162 42 H 1.081145 6.945188 5.176061 8.214234 3.150664 43 H 7.614913 1.080595 9.826307 2.948789 8.471262 44 H 3.136799 8.480334 6.223304 8.509502 1.081494 45 H 8.945800 2.727640 11.342265 2.165852 9.366105 46 H 7.472860 4.044678 8.889758 2.147374 7.148104 47 H 10.705010 5.068020 13.198552 3.408812 10.745006 48 H 9.528108 5.902219 11.180895 3.410001 8.893808 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141344 8.078519 7.520930 8.394568 33 H 5.708460 5.023800 6.822091 6.258385 7.064886 34 H 7.066130 6.560767 8.294000 7.866633 8.653665 35 H 6.255865 4.668971 7.193450 5.858920 7.028323 36 H 7.707183 6.350279 8.764368 7.592824 8.719446 37 H 6.542123 5.514556 7.633468 6.769524 7.737430 38 H 6.934644 5.331865 7.797828 6.407255 7.572452 39 H 8.812576 7.055141 9.703363 8.132265 9.405404 40 H 11.149430 10.262831 12.389807 11.595010 12.599713 41 H 11.223669 9.517517 12.161545 10.599233 11.882329 42 H 9.151798 8.584012 10.278372 9.774502 10.567627 43 H 2.916966 4.325222 4.253996 5.325393 5.300530 44 H 9.582615 8.226158 10.304304 9.050305 10.063791 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146667 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384839 3.251646 0.000000 34 H 10.016990 2.606215 1.778850 0.000000 35 H 8.269223 3.059450 4.266826 4.749618 0.000000 36 H 9.998127 2.496746 4.716834 4.526853 1.776020 37 H 9.044963 2.473781 4.854942 4.877591 1.774120 38 H 8.742530 4.034329 2.601247 3.460971 3.493050 39 H 10.556000 4.319702 4.530220 4.581098 3.546425 40 H 13.958624 4.494195 6.149632 4.650788 6.437651 41 H 13.028856 5.806661 6.602041 6.115929 5.556286 42 H 11.842629 4.914947 3.580115 2.546624 6.846558 43 H 6.634818 5.143027 4.667064 5.398033 5.927131 44 H 11.047563 6.969084 4.766396 5.189973 7.122488 45 H 4.580813 6.844863 5.865855 7.050666 6.737487 46 H 4.596481 5.573977 4.588254 6.089823 3.781723 47 H 2.676233 8.956400 7.684964 9.113126 8.222551 48 H 2.676185 8.049023 6.780428 8.413853 6.059037 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990477 4.822313 0.000000 39 H 3.172068 4.712611 2.411790 0.000000 40 H 4.930471 6.132237 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498499 4.300607 42 H 6.420130 7.187039 4.508409 5.357721 4.702280 43 H 6.815462 5.592503 6.667484 8.347231 9.355085 44 H 7.266485 8.339002 3.662843 4.660628 7.154874 45 H 8.032698 6.783853 7.431878 9.306696 11.177764 46 H 5.499922 4.866861 4.470444 6.054673 9.518186 47 H 9.758753 8.563463 8.810103 10.753460 13.285551 48 H 7.825618 7.159744 6.524800 8.119467 11.945116 41 42 43 44 45 41 H 0.000000 42 H 6.242874 0.000000 43 H 10.485523 7.610379 0.000000 44 H 5.806682 4.167878 9.291124 0.000000 45 H 11.654237 9.146113 2.249347 10.006668 0.000000 46 H 8.509548 8.080293 4.798977 7.538851 4.298494 47 H 13.206995 11.060150 4.700282 11.197277 2.451451 48 H 10.551841 10.217383 6.348167 9.072753 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741429 0.0622862 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2518183606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 605. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3013. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3144 592. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000559 -0.000003109 -0.000002153 2 9 0.000000305 -0.000002313 -0.000000745 3 9 -0.000000157 0.000001438 -0.000000229 4 8 -0.000000159 0.000001420 0.000000549 5 7 -0.000000174 -0.000001093 0.000003230 6 7 0.000000249 -0.000000170 -0.000001560 7 7 -0.000000061 0.000000336 0.000003571 8 7 -0.000000008 -0.000001281 0.000005365 9 7 -0.000000281 0.000002426 -0.000000008 10 6 -0.000000038 0.000000051 0.000000130 11 6 -0.000000007 -0.000000338 -0.000001763 12 6 0.000000129 -0.000001382 0.000001291 13 6 -0.000000076 0.000000426 -0.000000020 14 6 -0.000000021 0.000001086 -0.000002882 15 6 0.000000040 -0.000001159 -0.000001448 16 6 0.000000029 -0.000000759 -0.000000476 17 6 -0.000000198 0.000001981 0.000000370 18 6 0.000000201 -0.000001235 -0.000001233 19 6 0.000000138 -0.000000456 -0.000000480 20 6 -0.000000322 0.000002354 0.000000247 21 6 0.000000109 -0.000001753 0.000003737 22 6 0.000000351 -0.000002851 -0.000001888 23 6 -0.000000139 0.000001111 -0.000000127 24 6 0.000000112 -0.000000460 -0.000001146 25 6 -0.000000317 0.000000412 0.000005138 26 6 0.000000202 -0.000001374 -0.000001266 27 6 -0.000000128 0.000001232 -0.000000781 28 6 0.000000091 -0.000000639 -0.000000937 29 6 -0.000000208 0.000001964 -0.000000454 30 6 -0.000000096 0.000001052 -0.000000563 31 6 -0.000000206 0.000001781 -0.000000251 32 1 0.000000258 -0.000001356 -0.000002120 33 1 0.000000151 -0.000001486 0.000001439 34 1 0.000000275 -0.000002491 0.000000857 35 1 -0.000000153 0.000002074 -0.000002440 36 1 -0.000000068 0.000001589 -0.000002899 37 1 0.000000062 0.000000727 -0.000004089 38 1 -0.000000259 0.000001577 0.000001815 39 1 -0.000000360 0.000002942 0.000000632 40 1 0.000000199 -0.000001429 -0.000000845 41 1 -0.000000450 0.000003583 0.000000501 42 1 0.000000286 -0.000002997 0.000003356 43 1 0.000000503 -0.000003819 -0.000002039 44 1 -0.000000347 0.000001193 0.000006045 45 1 0.000000385 -0.000002653 -0.000001589 46 1 -0.000000207 0.000001929 -0.000000647 47 1 0.000000193 -0.000001351 -0.000001061 48 1 -0.000000390 0.000003267 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006045 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000038 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= 1.59D-11 DEPred=-2.08D-12 R=-7.64D+00 Trust test=-7.64D+00 RLast= 3.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.24494016D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621609D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53602 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92019 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 0.00000 0.00000 0.00000 0.00000 1.90526 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89932 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 -0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00001 -0.00001 3.14047 D5 -2.80481 0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00001 0.00001 2.12779 D14 -2.06823 0.00000 0.00000 0.00001 0.00001 -2.06822 D15 -0.01047 0.00000 0.00000 0.00001 0.00001 -0.01046 D16 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00001 0.00001 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00001 0.00001 -0.92452 D31 1.24659 0.00000 0.00000 0.00001 0.00001 1.24661 D32 -2.98885 0.00000 0.00000 0.00001 0.00001 -2.98884 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99462 D34 -0.82351 0.00000 0.00000 0.00001 0.00001 -0.82349 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22425 D36 1.17167 0.00000 0.00000 0.00001 0.00001 1.17168 D37 -2.94039 0.00000 0.00000 0.00001 0.00001 -2.94037 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89263 D39 1.15748 0.00000 0.00000 -0.00000 -0.00000 1.15747 D40 -0.92715 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09942 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15724 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92718 0.00000 0.00000 0.00004 0.00004 1.92721 D64 -1.24575 0.00000 0.00000 0.00004 0.00004 -1.24572 D65 -2.17267 0.00000 0.00000 0.00004 0.00004 -2.17263 D66 0.93758 0.00000 0.00000 0.00004 0.00004 0.93762 D67 -0.11053 0.00000 0.00000 0.00004 0.00004 -0.11049 D68 2.99973 0.00000 0.00000 0.00004 0.00004 2.99977 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00787 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00001 0.00001 3.13868 D87 -3.14054 -0.00000 0.00000 -0.00001 -0.00001 -3.14055 D88 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12053 -0.00000 0.00000 0.00006 0.00006 -3.12048 D90 0.02138 0.00000 0.00000 0.00006 0.00006 0.02144 D91 0.01994 0.00000 0.00000 0.00007 0.00007 0.02001 D92 -3.12133 0.00000 0.00000 0.00007 0.00007 -3.12126 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00001 0.00001 -3.14101 D102 0.00199 0.00000 0.00000 0.00001 0.00001 0.00200 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 0.00001 0.00001 -3.13991 D105 3.14126 -0.00000 0.00000 -0.00001 -0.00001 3.14125 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D107 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 0.00000 0.00000 -0.00001 -0.00001 3.13988 D112 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000439 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-1.467812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751640 -1.713847 2.562420 2 9 0 -3.569240 -1.143925 1.731370 3 9 0 -7.010191 -1.112368 -1.438949 4 8 0 -0.873668 0.291225 -1.258045 5 7 0 -2.131426 2.040655 0.731653 6 7 0 1.550462 -1.017460 0.229477 7 7 0 -1.824159 2.743483 -0.381018 8 7 0 -3.485669 3.761345 0.752595 9 7 0 8.661898 0.927664 -1.670973 10 6 0 -1.561452 -0.209459 -0.138615 11 6 0 -0.886594 -1.561895 0.255935 12 6 0 -1.438673 0.801545 1.026206 13 6 0 -3.038263 -0.457423 -0.476340 14 6 0 -0.805207 -2.513077 -0.941174 15 6 0 0.478575 -1.382925 0.865906 16 6 0 -3.968997 -0.908043 0.461449 17 6 0 -3.519376 -0.241693 -1.770108 18 6 0 2.652336 -0.968183 1.054882 19 6 0 -5.304117 -1.135577 0.170144 20 6 0 -4.850947 -0.455927 -2.113827 21 6 0 -3.122901 2.659256 1.391419 22 6 0 2.404345 -1.315467 2.360717 23 6 0 -5.722312 -0.899848 -1.131258 24 6 0 3.949152 -0.565489 0.491114 25 6 0 -2.666590 3.762956 -0.324999 26 6 0 5.113456 -0.519753 1.274021 27 6 0 4.034955 -0.215334 -0.865010 28 6 0 6.325586 -0.137017 0.724156 29 6 0 5.242133 0.169019 -1.426794 30 6 0 6.397448 0.210590 -0.633488 31 6 0 7.645486 0.605795 -1.205320 32 1 0 -1.526756 -2.011928 1.020660 33 1 0 -0.380764 1.026736 1.183377 34 1 0 -1.859932 0.400843 1.947986 35 1 0 -0.152257 -2.099708 -1.711240 36 1 0 -1.796774 -2.677420 -1.370565 37 1 0 -0.403644 -3.479091 -0.624222 38 1 0 -1.072795 1.246417 -1.314489 39 1 0 -2.815702 0.097091 -2.521993 40 1 0 -5.988986 -1.483963 0.933968 41 1 0 -5.210774 -0.284958 -3.122137 42 1 0 -3.536224 2.282200 2.316549 43 1 0 3.087454 -1.360583 3.196786 44 1 0 -2.680981 4.529516 -1.087763 45 1 0 5.079887 -0.786080 2.325152 46 1 0 3.137035 -0.249020 -1.471417 47 1 0 7.218674 -0.105831 1.339016 48 1 0 5.296446 0.437772 -2.476440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436829 0.000000 3 F 8.753213 4.678896 0.000000 4 O 4.610627 4.273448 6.297596 0.000000 5 N 5.075437 3.634322 6.201243 2.932807 0.000000 6 N 2.562361 5.336949 8.722238 3.130780 4.812541 7 N 5.930122 4.755989 6.548414 2.772396 1.351449 8 N 7.155975 5.002666 6.401422 4.786122 2.189792 9 N 9.352613 12.863442 15.806009 9.565698 11.113379 10 C 3.861239 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090015 6.369705 2.392980 3.841130 12 C 3.672141 2.970088 6.386068 2.407791 1.449849 13 C 5.017571 2.372172 4.139056 2.420126 2.919245 14 C 3.916338 4.081292 6.380564 2.822978 5.029282 15 C 1.749923 4.146198 7.840101 3.023658 4.307091 16 C 5.229513 1.352089 3.591953 3.738444 3.484895 17 C 6.259361 3.616193 3.612967 2.746995 3.659825 18 C 2.537978 6.260713 9.980201 4.400959 5.660562 19 C 6.536785 2.333944 2.345295 4.868712 4.524346 20 C 7.405310 4.111162 2.355570 4.136345 4.661058 21 C 5.958804 3.844343 6.111232 4.205506 1.342007 22 C 1.711966 6.009095 10.154418 5.140259 5.872872 23 C 7.497860 3.590255 1.341071 4.994405 5.001146 24 C 3.979085 7.641926 11.141428 5.201260 6.619915 25 C 7.072259 5.396380 6.623937 4.017220 2.090271 26 C 4.702263 8.717108 12.437613 6.550931 7.703128 27 C 4.977246 8.088711 11.096366 4.950319 6.757446 28 C 6.077374 9.996795 13.545231 7.479423 8.732890 29 C 6.294723 9.451884 12.319153 6.119349 7.907672 30 C 6.767010 10.332576 13.496806 7.298335 8.829181 31 C 8.191564 11.724152 14.757897 8.525123 10.069692 32 H 2.767121 2.330295 6.076755 3.305077 4.107625 33 H 3.270304 3.895952 7.443229 2.597011 2.072898 34 H 3.416101 2.314080 6.347149 3.356093 2.059650 35 H 4.385212 4.943769 6.933992 2.538185 5.198793 36 H 4.784480 3.887832 5.443692 3.110891 5.176055 37 H 3.821707 4.585063 7.064816 3.852004 5.940642 38 H 5.207892 4.606867 6.389994 0.977358 2.436844 39 H 6.469673 4.494333 4.497723 2.325242 3.851218 40 H 6.938352 2.570340 2.609920 5.841463 5.229210 41 H 8.360997 5.195092 2.599160 4.755766 5.453673 42 H 5.866397 3.475897 6.139650 4.881691 2.131595 43 H 2.446067 6.819528 11.113689 6.185829 6.699404 44 H 8.005392 6.397222 7.120129 4.610693 3.131567 45 H 4.432919 8.676867 12.666685 7.031693 7.907763 46 H 4.909956 7.485508 10.183940 4.052546 6.152464 47 H 6.775320 10.844845 14.532405 8.508136 9.612526 48 H 7.118626 9.940212 12.447194 6.290968 8.248296 6 7 8 9 10 6 N 0.000000 7 N 5.089741 0.000000 8 N 6.962273 2.254271 0.000000 9 N 7.613655 10.720008 12.706960 0.000000 10 C 3.236104 2.974498 4.501573 10.399906 0.000000 11 C 2.497269 4.452079 5.944640 10.054082 1.562109 12 C 3.588661 2.428991 3.609082 10.455248 1.547260 13 C 4.676346 3.424753 4.416838 11.842271 1.535094 14 C 3.025966 5.383629 7.030086 10.099375 2.553950 15 C 1.299056 4.887192 6.495506 8.873632 2.558866 16 C 5.525414 4.317837 4.703356 12.940500 2.577667 17 C 5.504853 3.703324 4.731753 12.237673 2.548779 18 C 1.377625 5.989764 7.754671 6.865810 4.444785 19 C 6.855853 5.240323 5.256030 14.237143 3.867889 20 C 6.839914 4.732895 5.278801 13.590711 3.844865 21 C 6.058768 2.198944 1.324499 12.298705 3.606751 22 C 2.315191 6.470891 7.940551 7.774517 4.816374 23 C 7.399910 5.388165 5.502563 14.509879 4.332982 24 C 2.454882 6.711261 8.606186 5.395748 5.557884 25 C 6.398699 1.323689 1.353553 11.755218 4.127487 26 C 3.746160 7.843364 9.620013 4.833161 6.829804 27 C 2.830903 6.581646 8.659701 4.833696 5.643355 28 C 4.880747 8.714185 10.557403 3.511202 7.934418 29 C 4.216562 7.593022 9.686541 3.511404 6.934798 30 C 5.074060 8.606632 10.592691 2.591969 7.985326 31 C 6.468610 9.742862 11.734289 1.163411 9.304311 32 H 3.329296 4.966597 6.102449 10.940510 2.143366 33 H 2.969561 2.734582 4.159819 9.482977 2.160987 34 H 4.073775 3.303558 3.919816 11.139268 2.194416 35 H 2.799446 5.293510 7.178724 9.319653 2.834082 36 H 4.064430 5.510548 6.986979 11.066648 2.768377 37 H 3.256832 6.387287 7.988643 10.134063 3.502403 38 H 3.793474 1.917582 4.052118 9.746432 1.934177 39 H 5.279791 3.545465 4.959692 11.539037 2.710647 40 H 7.586647 6.078344 5.814873 15.074815 4.730523 41 H 7.581832 5.306067 5.861920 14.000976 4.714302 42 H 6.412332 3.228129 2.153225 12.904622 4.016954 43 H 3.359316 7.332665 8.684133 7.746327 5.836293 44 H 7.099942 2.103223 2.150471 11.915300 4.961059 45 H 4.111233 8.212613 9.824498 5.633537 7.107041 46 H 2.449644 5.895548 8.055400 5.652302 4.884026 47 H 5.847288 9.635867 11.396574 3.494429 8.904198 48 H 4.844800 7.772394 9.929671 3.495001 7.274277 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527006 2.530085 0.000000 14 C 1.531157 3.906224 3.070557 0.000000 15 C 1.505916 2.910919 3.876381 2.488147 0.000000 16 C 3.157683 3.105508 1.395984 3.814846 4.491102 17 C 3.574817 3.638274 1.397084 3.634973 4.922864 18 C 3.676253 4.457479 5.915102 4.280834 2.221027 19 C 4.438875 4.407600 2.451923 4.834534 5.829648 20 C 4.749213 4.804649 2.442783 4.687749 6.175916 21 C 4.910042 2.533988 3.634471 6.129089 5.439304 22 C 3.914220 4.586006 6.197347 4.757938 2.438770 23 C 5.074128 5.089102 2.797995 5.178471 6.532460 24 C 4.942932 5.584243 7.054900 5.333712 3.585188 25 C 5.644458 3.479007 4.239415 6.575181 6.147391 26 C 6.174396 6.688620 8.337756 6.626538 4.732203 27 C 5.224116 5.879740 7.088024 5.358414 4.123976 28 C 7.366481 7.826611 9.445926 7.698519 5.979959 29 C 6.587027 7.144961 8.358274 6.633233 5.509672 30 C 7.549175 8.031725 9.460633 7.706573 6.310350 31 C 8.923594 9.356280 10.761242 9.011734 7.720725 32 H 1.094140 2.814858 2.634796 2.149553 2.107356 33 H 2.795893 1.092971 3.466942 4.150198 2.577929 34 H 2.768169 1.089816 2.828858 4.236817 3.133902 35 H 2.167550 4.191152 3.542755 1.090972 2.748347 36 H 2.172171 4.239805 2.696168 1.092973 3.443070 37 H 2.164153 4.703089 4.011678 1.093112 2.718952 38 H 3.222967 2.410525 2.732879 3.787448 3.751575 39 H 3.767038 3.870682 2.131130 3.654320 4.951825 40 H 5.147835 5.092878 3.427757 5.607745 6.468709 41 H 5.633867 5.711215 3.427796 5.397233 7.034110 42 H 5.103306 2.873507 3.943821 6.408268 5.626378 43 H 4.947948 5.465532 7.199442 5.796876 3.498536 44 H 6.490811 4.462058 5.036968 7.289591 6.982591 45 H 6.362582 6.833699 8.594227 6.948794 4.863917 46 H 4.571321 5.317793 6.258428 4.576941 3.717019 47 H 8.305935 8.710387 10.422278 8.681979 6.876317 48 H 7.049435 7.600177 8.617955 6.949441 6.139877 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648145 6.826301 0.000000 19 C 1.385343 2.783685 8.007242 0.000000 20 C 2.759401 1.391805 8.161028 2.425656 0.000000 21 C 3.782373 4.309055 6.828245 4.544225 4.997725 22 C 6.662784 7.301176 1.373794 8.015694 8.567357 23 C 2.368734 2.386258 8.655554 1.387120 1.386284 24 C 7.925611 7.810050 1.470282 9.276368 9.178206 25 C 4.912534 4.341981 7.251118 5.585458 5.076445 26 C 9.126992 9.158047 2.511219 10.493980 10.524776 27 C 8.142640 7.608404 2.482821 9.441221 8.976452 28 C 10.326757 10.156553 3.780605 11.685633 11.535629 29 C 9.464165 8.777846 3.762843 10.745955 10.135721 30 C 10.483959 9.991990 4.273869 11.806125 11.364948 31 C 11.830724 11.211216 5.702409 13.138359 12.574318 32 H 2.737849 3.859100 4.307597 3.969864 4.826634 33 H 4.140043 4.492534 3.632617 5.471895 5.749119 34 H 2.893290 4.121993 4.799211 4.169379 5.116497 35 H 4.550620 3.846189 4.098479 5.568735 4.994175 36 H 3.347465 3.009943 5.347791 4.129469 3.849084 37 H 4.527771 4.636980 4.296867 5.489782 5.580049 38 H 4.022889 2.899624 4.939127 5.077609 4.220349 39 H 3.352806 1.084095 6.620293 3.867722 2.148174 40 H 2.152978 3.867071 8.657546 1.083442 3.411898 41 H 3.843479 2.165798 8.929881 3.401673 1.084156 42 H 3.715688 4.803237 7.103173 4.406098 5.371598 43 H 7.581580 8.340992 2.220599 8.923545 9.593708 44 H 5.798800 4.892130 7.953609 6.368395 5.533190 45 H 9.239619 9.540169 2.745860 10.611020 10.882784 46 H 7.393644 6.663113 2.671015 8.644868 8.016443 47 H 11.250673 11.179929 4.655730 12.619307 12.558680 48 H 9.812790 8.870135 4.630147 11.038649 10.193124 21 22 23 24 25 21 C 0.000000 22 C 6.876657 0.000000 23 C 5.078195 8.854896 0.000000 24 C 7.824543 2.538565 9.812294 0.000000 25 C 2.091044 7.662756 5.632871 7.947925 0.000000 26 C 8.829352 3.025451 11.106022 1.403794 9.023723 27 C 8.036768 3.778160 9.784872 1.403226 7.812113 28 C 9.876147 4.409445 12.213776 2.425970 9.857471 29 C 9.171553 4.960038 11.020384 2.426864 8.756610 30 C 10.036596 5.219097 12.180699 2.803779 9.740187 31 C 11.265785 6.624003 13.452527 4.232337 10.820422 32 H 4.950263 4.211219 4.844602 5.688425 6.038154 33 H 3.198081 3.824771 6.131998 4.665038 3.871317 34 H 2.646751 4.615206 5.107986 6.066443 4.137748 35 H 6.410847 4.871559 5.727264 4.901607 6.527968 36 H 6.153640 5.781590 4.315887 6.398576 6.582418 37 H 7.009741 4.634213 5.932774 5.355360 7.593267 38 H 3.677089 5.671057 5.124259 5.635881 3.138828 39 H 4.687627 7.285950 3.372894 7.435125 4.276398 40 H 5.058653 8.515398 2.162745 9.990311 6.336677 41 H 5.779255 9.440003 2.145544 9.850813 5.539175 42 H 1.081145 6.945179 5.176078 8.214159 3.150664 43 H 7.614918 1.080595 9.826303 2.948790 8.471284 44 H 3.136799 8.480352 6.223309 8.509441 1.081494 45 H 8.945833 2.727644 11.342276 2.165853 9.366159 46 H 7.472664 4.044675 8.889731 2.147374 7.147887 47 H 10.704981 5.068023 13.198554 3.408811 10.744994 48 H 9.527892 5.902218 11.180867 3.410001 8.893564 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141347 8.078520 7.520932 8.394570 33 H 5.708441 5.023664 6.822047 6.258245 7.064789 34 H 7.066107 6.560664 8.293958 7.866524 8.653584 35 H 6.255860 4.669017 7.193453 5.858966 7.028347 36 H 7.707181 6.350317 8.764373 7.592864 8.719470 37 H 6.542125 5.514640 7.633486 6.769610 7.737485 38 H 6.934655 5.331778 7.797820 6.407161 7.572399 39 H 8.812591 7.055119 9.703372 8.132241 9.405396 40 H 11.149420 10.262804 12.389793 11.594981 12.599689 41 H 11.223683 9.517509 12.161556 10.599223 11.882329 42 H 9.151763 8.583865 10.278308 9.774339 10.567503 43 H 2.916969 4.325221 4.253999 5.325393 5.300532 44 H 9.582609 8.225996 10.304262 9.050116 10.063666 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794769 0.000000 33 H 8.384733 3.251654 0.000000 34 H 10.016901 2.606224 1.778850 0.000000 35 H 8.269251 3.059450 4.266811 4.749615 0.000000 36 H 9.998154 2.496747 4.716829 4.526861 1.776020 37 H 9.045024 2.473779 4.854936 4.877593 1.774120 38 H 8.742468 4.034330 2.601249 3.460971 3.493044 39 H 10.555987 4.319692 4.530223 4.581099 3.546433 40 H 13.958598 4.494191 6.149631 4.650786 6.437676 41 H 13.028854 5.806650 6.602043 6.115930 5.556306 42 H 11.842489 4.914959 3.580111 2.546625 6.846564 43 H 6.634820 5.143025 4.667081 5.398032 5.927121 44 H 11.047413 6.969087 4.766397 5.189974 7.122484 45 H 4.580813 6.844862 5.865890 7.050683 6.737464 46 H 4.596482 5.573980 4.588071 6.089690 3.781800 47 H 2.676233 8.956400 7.684946 9.113103 8.222544 48 H 2.676185 8.049027 6.780255 8.413718 6.059101 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990462 4.822308 0.000000 39 H 3.172052 4.712604 2.411792 0.000000 40 H 4.930502 6.132254 6.056358 4.951074 0.000000 41 H 4.521866 6.288924 4.768183 2.498500 4.300607 42 H 6.420150 7.187048 4.508411 5.357736 4.702293 43 H 6.815456 5.592490 6.667513 8.347245 9.355070 44 H 7.266480 8.339000 3.662841 4.660639 7.154874 45 H 8.032681 6.783821 7.431926 9.306725 11.177763 46 H 5.499979 4.866982 4.470305 6.054633 9.518153 47 H 9.758750 8.563464 8.810115 10.753477 13.285541 48 H 7.825673 7.159858 6.524667 8.119427 11.945080 41 42 43 44 45 41 H 0.000000 42 H 6.242894 0.000000 43 H 10.485530 7.610374 0.000000 44 H 5.806693 4.167878 9.291150 0.000000 45 H 11.654260 9.146135 2.249353 10.006729 0.000000 46 H 8.509529 8.080109 4.798975 7.538628 4.298494 47 H 13.207011 11.060113 4.700286 11.197270 2.451451 48 H 10.551821 10.217178 6.348167 9.072494 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478873 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741418 0.0622868 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2533058014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1636 1437. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2237. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2420 661. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000350 -0.000003201 -0.000002035 2 9 0.000000305 -0.000002320 -0.000000732 3 9 -0.000000153 0.000001440 -0.000000235 4 8 -0.000000228 0.000001578 0.000000662 5 7 0.000000171 -0.000000983 0.000002713 6 7 -0.000000186 -0.000000305 -0.000001127 7 7 -0.000000277 0.000000490 0.000003878 8 7 -0.000000066 -0.000000952 0.000005157 9 7 -0.000000334 0.000002373 0.000000023 10 6 0.000000002 0.000000123 0.000000083 11 6 0.000000276 -0.000000450 -0.000001607 12 6 0.000000130 -0.000001355 0.000001300 13 6 0.000000008 0.000000414 0.000000041 14 6 -0.000000024 0.000001120 -0.000002826 15 6 0.000000350 -0.000000929 -0.000001893 16 6 0.000000215 -0.000000761 -0.000000434 17 6 -0.000000354 0.000002023 0.000000246 18 6 0.000000271 -0.000001201 -0.000001684 19 6 -0.000000068 -0.000000487 -0.000000579 20 6 -0.000000214 0.000002365 0.000000284 21 6 0.000000020 -0.000001953 0.000003889 22 6 0.000000395 -0.000002757 -0.000001813 23 6 -0.000000122 0.000001090 -0.000000164 24 6 0.000000070 -0.000000441 -0.000001209 25 6 -0.000000105 0.000000053 0.000005071 26 6 0.000000191 -0.000001348 -0.000001288 27 6 -0.000000112 0.000001190 -0.000000645 28 6 0.000000108 -0.000000629 -0.000000982 29 6 -0.000000259 0.000001935 -0.000000429 30 6 -0.000000145 0.000001015 -0.000000527 31 6 -0.000000070 0.000001857 -0.000000328 32 1 0.000000212 -0.000001339 -0.000002130 33 1 0.000000098 -0.000001513 0.000001412 34 1 0.000000251 -0.000002507 0.000000901 35 1 -0.000000173 0.000002059 -0.000002432 36 1 -0.000000104 0.000001567 -0.000002935 37 1 0.000000062 0.000000710 -0.000004117 38 1 -0.000000236 0.000001504 0.000001794 39 1 -0.000000387 0.000002965 0.000000666 40 1 0.000000211 -0.000001449 -0.000000818 41 1 -0.000000434 0.000003575 0.000000561 42 1 0.000000165 -0.000003078 0.000003551 43 1 0.000000534 -0.000003802 -0.000001977 44 1 -0.000000375 0.000001188 0.000006113 45 1 0.000000363 -0.000002653 -0.000001580 46 1 -0.000000192 0.000001891 -0.000000657 47 1 0.000000218 -0.000001337 -0.000001065 48 1 -0.000000359 0.000003229 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006113 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000050 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= -1.14D-11 DEPred=-1.47D-11 R= 7.75D-01 Trust test= 7.75D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-5.36252407D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24849 0.75151 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 0.00000 -0.00000 2.73982 R9 2.53602 0.00000 0.00000 -0.00000 0.00000 2.53602 R10 2.45486 -0.00000 -0.00000 0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 -0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R24 2.63803 0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 0.00000 -0.00000 2.04373 R43 2.61718 0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 -0.00000 0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 -0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 0.00000 0.00000 -0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 0.00000 1.95681 A7 1.79363 0.00000 -0.00000 0.00000 -0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92019 A19 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 0.00000 -0.00000 0.00000 -0.00000 1.89190 A23 1.87693 0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 -0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 0.00000 1.94532 A26 1.90526 -0.00000 -0.00000 0.00000 0.00000 1.90526 A27 2.14809 0.00000 -0.00000 0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89932 -0.00000 -0.00000 0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 0.00000 -0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 0.00000 -0.00000 2.19322 A39 2.08305 0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12541 0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 -0.00000 0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 0.00000 -0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 0.00000 0.00000 2.09139 A76 2.09843 0.00000 0.00000 -0.00000 0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09963 0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00001 3.14047 D5 -2.80481 0.00000 -0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 0.00000 -0.00000 -3.11945 D13 2.12779 -0.00000 -0.00001 0.00000 -0.00000 2.12778 D14 -2.06822 -0.00000 -0.00001 0.00000 -0.00000 -2.06822 D15 -0.01046 -0.00000 -0.00001 0.00000 -0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 -0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 -0.00000 0.00000 0.03299 D20 -0.00835 0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 0.00000 -0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 -0.00000 -0.00000 0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 -0.00001 0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D30 -0.92452 -0.00000 -0.00001 0.00000 -0.00001 -0.92453 D31 1.24661 -0.00000 -0.00001 0.00001 -0.00001 1.24660 D32 -2.98884 -0.00000 -0.00001 0.00000 -0.00001 -2.98884 D33 -2.99462 -0.00000 -0.00001 0.00000 -0.00001 -2.99463 D34 -0.82349 -0.00000 -0.00001 0.00001 -0.00001 -0.82350 D35 1.22425 -0.00000 -0.00001 0.00000 -0.00001 1.22424 D36 1.17168 -0.00000 -0.00001 0.00000 -0.00001 1.17167 D37 -2.94037 -0.00000 -0.00001 0.00000 -0.00001 -2.94038 D38 -0.89263 -0.00000 -0.00001 0.00000 -0.00001 -0.89264 D39 1.15747 -0.00000 0.00000 -0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 -0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 -0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 -0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 -0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 -0.00000 0.00000 1.13004 D48 -3.09942 -0.00000 -0.00000 0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 0.00000 -0.00000 1.12354 D51 -2.01309 -0.00000 -0.00000 0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 -0.00000 0.00000 -0.00000 -0.98932 D53 2.15724 -0.00000 -0.00000 0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 0.00000 -0.00000 -3.06324 D57 -1.07252 0.00000 -0.00000 0.00000 -0.00000 -1.07252 D58 3.10739 0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 -0.00000 0.00000 -0.00000 -1.02573 D63 1.92721 -0.00000 -0.00003 0.00001 -0.00002 1.92719 D64 -1.24572 -0.00000 -0.00003 0.00001 -0.00002 -1.24574 D65 -2.17263 -0.00000 -0.00003 0.00001 -0.00002 -2.17265 D66 0.93762 -0.00000 -0.00003 0.00001 -0.00002 0.93760 D67 -0.11049 -0.00000 -0.00003 0.00001 -0.00002 -0.11051 D68 2.99977 -0.00000 -0.00003 0.00001 -0.00002 2.99975 D69 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00495 0.00000 0.00000 -0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 0.00000 0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 0.00000 0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00787 0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13868 0.00000 -0.00001 -0.00000 -0.00001 3.13867 D87 -3.14055 0.00000 0.00001 -0.00000 0.00001 -3.14054 D88 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12048 -0.00000 -0.00004 -0.00001 -0.00005 -3.12053 D90 0.02144 -0.00000 -0.00005 -0.00001 -0.00005 0.02138 D91 0.02001 -0.00000 -0.00005 -0.00001 -0.00006 0.01995 D92 -3.12126 -0.00000 -0.00005 -0.00001 -0.00006 -3.12132 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D102 0.00200 -0.00000 -0.00001 -0.00000 -0.00001 0.00199 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13991 0.00000 -0.00001 -0.00000 -0.00001 -3.13992 D105 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00063 0.00000 0.00000 -0.00000 0.00000 0.00064 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.404791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751640 -1.713816 2.562418 2 9 0 -3.569243 -1.143950 1.731357 3 9 0 -7.010182 -1.112376 -1.438975 4 8 0 -0.873669 0.291254 -1.258029 5 7 0 -2.131449 2.040653 0.731681 6 7 0 1.550468 -1.017453 0.229470 7 7 0 -1.824182 2.743496 -0.380980 8 7 0 -3.485708 3.761331 0.752635 9 7 0 8.661923 0.927594 -1.670991 10 6 0 -1.561455 -0.209447 -0.138609 11 6 0 -0.886589 -1.561883 0.255929 12 6 0 -1.438688 0.801546 1.026224 13 6 0 -3.038263 -0.457417 -0.476342 14 6 0 -0.805198 -2.513054 -0.941187 15 6 0 0.478580 -1.382910 0.865901 16 6 0 -3.968997 -0.908054 0.461438 17 6 0 -3.519372 -0.241674 -1.770109 18 6 0 2.652340 -0.968168 1.054877 19 6 0 -5.304114 -1.135595 0.170124 20 6 0 -4.850940 -0.455912 -2.113836 21 6 0 -3.122934 2.659238 1.391448 22 6 0 2.404346 -1.315438 2.360715 23 6 0 -5.722306 -0.899852 -1.131276 24 6 0 3.949160 -0.565487 0.491107 25 6 0 -2.666622 3.762961 -0.324955 26 6 0 5.113449 -0.519686 1.274031 27 6 0 4.034981 -0.215412 -0.865036 28 6 0 6.325583 -0.136968 0.724164 29 6 0 5.242164 0.168922 -1.426823 30 6 0 6.397465 0.210555 -0.633500 31 6 0 7.645508 0.605741 -1.205335 32 1 0 -1.526748 -2.011926 1.020652 33 1 0 -0.380781 1.026743 1.183401 34 1 0 -1.859947 0.400831 1.947998 35 1 0 -0.152252 -2.099676 -1.711251 36 1 0 -1.796765 -2.677401 -1.370578 37 1 0 -0.403628 -3.479069 -0.624244 38 1 0 -1.072802 1.246445 -1.314464 39 1 0 -2.815698 0.097125 -2.521987 40 1 0 -5.988984 -1.483994 0.933942 41 1 0 -5.210764 -0.284933 -3.122145 42 1 0 -3.536259 2.282167 2.316572 43 1 0 3.087454 -1.360551 3.196785 44 1 0 -2.681016 4.529530 -1.087709 45 1 0 5.079865 -0.785944 2.325179 46 1 0 3.137073 -0.249148 -1.471458 47 1 0 7.218660 -0.105731 1.339037 48 1 0 5.296492 0.437611 -2.476485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436828 0.000000 3 F 8.753215 4.678896 0.000000 4 O 4.610613 4.273448 6.297596 0.000000 5 N 5.075415 3.634322 6.201240 2.932807 0.000000 6 N 2.562361 5.336956 8.722239 3.130783 4.812561 7 N 5.930099 4.755990 6.548413 2.772397 1.351449 8 N 7.155953 5.002664 6.401414 4.786121 2.189792 9 N 9.352613 12.863464 15.806018 9.565719 11.113443 10 C 3.861228 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369706 2.392980 3.841130 12 C 3.672121 2.970089 6.386067 2.407791 1.449849 13 C 5.017566 2.372172 4.139056 2.420126 2.919244 14 C 3.916348 4.081285 6.380558 2.822981 5.029282 15 C 1.749924 4.146201 7.840102 3.023653 4.307093 16 C 5.229511 1.352089 3.591953 3.738444 3.484894 17 C 6.259356 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260721 9.980203 4.400957 5.660574 19 C 6.536786 2.333944 2.345295 4.868713 4.524345 20 C 7.405308 4.111162 2.355570 4.136345 4.661055 21 C 5.958783 3.844342 6.111225 4.205505 1.342007 22 C 1.711966 6.009099 10.154419 5.140248 5.872865 23 C 7.497860 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641938 11.141431 5.201265 6.619943 25 C 7.072236 5.396380 6.623932 4.017221 2.090271 26 C 4.702262 8.717110 12.437610 6.550919 7.703119 27 C 4.977247 8.088737 11.096378 4.950354 6.757529 28 C 6.077373 9.996802 13.545229 7.479418 8.732897 29 C 6.294724 9.451911 12.319166 6.119384 7.907761 30 C 6.767010 10.332594 13.496812 7.298351 8.829233 31 C 8.191564 11.724172 14.757905 8.525142 10.069751 32 H 2.767123 2.330294 6.076759 3.305078 4.107623 33 H 3.270279 3.895953 7.443228 2.597010 2.072897 34 H 3.416084 2.314082 6.347150 3.356093 2.059650 35 H 4.385221 4.943763 6.933982 2.538187 5.198794 36 H 4.784488 3.887821 5.443685 3.110897 5.176054 37 H 3.821725 4.585057 7.064813 3.852006 5.940642 38 H 5.207874 4.606868 6.389994 0.977358 2.436844 39 H 6.469667 4.494334 4.497723 2.325242 3.851215 40 H 6.938355 2.570340 2.609920 5.841463 5.229209 41 H 8.360995 5.195092 2.599159 4.755766 5.453669 42 H 5.866378 3.475894 6.139642 4.881690 2.131595 43 H 2.446067 6.819532 11.113691 6.185817 6.699394 44 H 8.005368 6.397222 7.120125 4.610694 3.131567 45 H 4.432917 8.676858 12.666675 7.031664 7.907714 46 H 4.909959 7.485544 10.183958 4.052608 6.152587 47 H 6.775319 10.844846 14.532400 8.508122 9.612512 48 H 7.118627 9.940247 12.447213 6.291020 8.248417 6 7 8 9 10 6 N 0.000000 7 N 5.089759 0.000000 8 N 6.962294 2.254271 0.000000 9 N 7.613656 10.720076 12.707044 0.000000 10 C 3.236111 2.974499 4.501571 10.399929 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588680 2.428991 3.609082 10.455295 1.547260 13 C 4.676351 3.424753 4.416834 11.842288 1.535094 14 C 3.025958 5.383631 7.030084 10.099359 2.553951 15 C 1.299056 4.887193 6.495508 8.873633 2.558866 16 C 5.525420 4.317837 4.703352 12.940518 2.577666 17 C 5.504854 3.703322 4.731746 12.237686 2.548779 18 C 1.377625 5.989773 7.754685 6.865811 4.444788 19 C 6.855857 5.240323 5.256025 14.237157 3.867889 20 C 6.839915 4.732893 5.278793 13.590721 3.844864 21 C 6.058789 2.198944 1.324499 12.298780 3.606750 22 C 2.315191 6.470880 7.940544 7.774517 4.816369 23 C 7.399912 5.388163 5.502556 14.509890 4.332982 24 C 2.454883 6.711287 8.606219 5.395748 5.557893 25 C 6.398718 1.323689 1.353553 11.755299 4.127487 26 C 3.746161 7.843350 9.620003 4.833161 6.829798 27 C 2.830905 6.581736 8.659799 4.833696 5.643388 28 C 4.880749 8.714189 10.557413 3.511203 7.934419 29 C 4.216564 7.593119 9.686650 3.511404 6.934831 30 C 5.074062 8.606685 10.592756 2.591969 7.985344 31 C 6.468612 9.742924 11.734366 1.163411 9.304332 32 H 3.329295 4.966596 6.102446 10.940510 2.143366 33 H 2.969586 2.734581 4.159820 9.483031 2.160987 34 H 4.073793 3.303558 3.919815 11.139314 2.194416 35 H 2.799439 5.293513 7.178723 9.319639 2.834082 36 H 4.064424 5.510551 6.986975 11.066634 2.768377 37 H 3.256819 6.387289 7.988641 10.134031 3.502403 38 H 3.793483 1.917584 4.052119 9.746469 1.934177 39 H 5.279792 3.545462 4.959685 11.539049 2.710647 40 H 7.586651 6.078345 5.814869 15.074831 4.730523 41 H 7.581831 5.306064 5.861911 14.000983 4.714302 42 H 6.412353 3.228129 2.153225 12.904696 4.016952 43 H 3.359316 7.332651 8.684124 7.746325 5.836287 44 H 7.099960 2.103223 2.150471 11.915386 4.961059 45 H 4.111233 8.212557 9.824441 5.633537 7.107019 46 H 2.449646 5.895685 8.055542 5.652301 4.884079 47 H 5.847289 9.635847 11.396558 3.494430 8.904191 48 H 4.844801 7.772531 9.929822 3.495001 7.274323 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906224 3.070554 0.000000 15 C 1.505916 2.910922 3.876381 2.488147 0.000000 16 C 3.157683 3.105508 1.395984 3.814840 4.491104 17 C 3.574818 3.638273 1.397084 3.634972 4.922863 18 C 3.676253 4.457490 5.915105 4.280832 2.221027 19 C 4.438875 4.407600 2.451923 4.834527 5.829650 20 C 4.749214 4.804648 2.442783 4.687747 6.175916 21 C 4.910040 2.533988 3.634466 6.129086 5.439307 22 C 3.914220 4.586000 6.197345 4.757942 2.438770 23 C 5.074129 5.089101 2.797995 5.178466 6.532461 24 C 4.942932 5.584266 7.054907 5.333704 3.585189 25 C 5.644458 3.479007 4.239413 6.575181 6.147392 26 C 6.174396 6.688614 8.337751 6.626545 4.732203 27 C 5.224118 5.879806 7.088048 5.358385 4.123977 28 C 7.366482 7.826618 9.445926 7.698521 5.979959 29 C 6.587029 7.145028 8.358300 6.633206 5.509673 30 C 7.549176 8.031764 9.460647 7.706560 6.310352 31 C 8.923596 9.356324 10.761258 9.011719 7.720726 32 H 1.094141 2.814855 2.634799 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150201 2.577932 34 H 2.768170 1.089816 2.828858 4.236816 3.133907 35 H 2.167550 4.191154 3.542749 1.090972 2.748347 36 H 2.172171 4.239805 2.696164 1.092973 3.443070 37 H 2.164153 4.703089 4.011677 1.093112 2.718952 38 H 3.222967 2.410525 2.732879 3.787451 3.751571 39 H 3.767039 3.870681 2.131130 3.654323 4.951823 40 H 5.147834 5.092878 3.427757 5.607737 6.468711 41 H 5.633869 5.711214 3.427796 5.397232 7.034109 42 H 5.103304 2.873507 3.943817 6.408263 5.626381 43 H 4.947948 5.465525 7.199439 5.796880 3.498535 44 H 6.490811 4.462058 5.036967 7.289592 6.982591 45 H 6.362582 6.833662 8.594210 6.948814 4.863917 46 H 4.571323 5.317890 6.258466 4.576894 3.717022 47 H 8.305936 8.710378 10.422272 8.681989 6.876317 48 H 7.049436 7.600267 8.617991 6.949401 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648149 6.826300 0.000000 19 C 1.385343 2.783685 8.007246 0.000000 20 C 2.759401 1.391805 8.161028 2.425656 0.000000 21 C 3.782369 4.309049 6.828261 4.544220 4.997718 22 C 6.662786 7.301172 1.373794 8.015697 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925619 7.810052 1.470282 9.276375 9.178208 25 C 4.912533 4.341976 7.251129 5.585456 5.076439 26 C 9.126991 9.158039 2.511219 10.493978 10.524770 27 C 8.142662 7.608423 2.482822 9.441239 8.976466 28 C 10.326760 10.156550 3.780605 11.685635 11.535625 29 C 9.464189 8.777866 3.762844 10.745975 10.135736 30 C 10.483973 9.991999 4.273870 11.806137 11.364954 31 C 11.830740 11.211227 5.702409 13.138373 12.574327 32 H 2.737851 3.859105 4.307596 3.969867 4.826639 33 H 4.140044 4.492533 3.632632 5.471895 5.749118 34 H 2.893291 4.121993 4.799225 4.169379 5.116497 35 H 4.550613 3.846184 4.098477 5.568726 4.994167 36 H 3.347456 3.009944 5.347789 4.129459 3.849082 37 H 4.527766 4.636981 4.296861 5.489777 5.580049 38 H 4.022889 2.899623 4.939127 5.077609 4.220349 39 H 3.352806 1.084095 6.620291 3.867723 2.148174 40 H 2.152978 3.867071 8.657551 1.083442 3.411898 41 H 3.843479 2.165798 8.929879 3.401673 1.084156 42 H 3.715683 4.803230 7.103190 4.406092 5.371590 43 H 7.581582 8.340988 2.220599 8.923548 9.593705 44 H 5.798799 4.892126 7.953618 6.368392 5.533185 45 H 9.239607 9.540151 2.745860 10.611010 10.882769 46 H 7.393677 6.663145 2.671016 8.644895 8.016468 47 H 11.250670 11.179920 4.655730 12.619305 12.558671 48 H 9.812822 8.870166 4.630147 11.038676 10.193148 21 22 23 24 25 21 C 0.000000 22 C 6.876652 0.000000 23 C 5.078188 8.854897 0.000000 24 C 7.824575 2.538564 9.812297 0.000000 25 C 2.091044 7.662746 5.632866 7.947955 0.000000 26 C 8.829346 3.025449 11.106018 1.403794 9.023709 27 C 8.036858 3.778161 9.784887 1.403225 7.812210 28 C 9.876159 4.409443 12.213775 2.425971 9.857477 29 C 9.171651 4.960038 11.020400 2.426864 8.756719 30 C 10.036655 5.219097 12.180707 2.803780 9.740249 31 C 11.265854 6.624003 13.452537 4.232337 10.820496 32 H 4.950259 4.211220 4.844606 5.688424 6.038153 33 H 3.198081 3.824763 6.131997 4.665067 3.871317 34 H 2.646750 4.615204 5.107986 6.066467 4.137748 35 H 6.410846 4.871564 5.727255 4.901601 6.527969 36 H 6.153635 5.781593 4.315880 6.398570 6.582419 37 H 7.009739 4.634220 5.932771 5.355346 7.593267 38 H 3.677089 5.671045 5.124260 5.635893 3.138828 39 H 4.687622 7.285944 3.372894 7.435125 4.276392 40 H 5.058649 8.515403 2.162745 9.990318 6.336675 41 H 5.779248 9.440000 2.145544 9.850812 5.539168 42 H 1.081145 6.945178 5.176071 8.214192 3.150664 43 H 7.614911 1.080595 9.826304 2.948789 8.471271 44 H 3.136799 8.480341 6.223305 8.509470 1.081494 45 H 8.945783 2.727641 11.342264 2.165853 9.366099 46 H 7.472792 4.044677 8.889755 2.147374 7.148032 47 H 10.704969 5.068021 13.198549 3.408812 10.744973 48 H 9.528025 5.902219 11.180890 3.410001 8.893718 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520931 8.394569 33 H 5.708434 5.023744 6.822056 6.258325 7.064836 34 H 7.066105 6.560724 8.293968 7.866586 8.653622 35 H 6.255869 4.668988 7.193457 5.858938 7.028336 36 H 7.707188 6.350293 8.764375 7.592840 8.719459 37 H 6.542136 5.514589 7.633487 6.769559 7.737459 38 H 6.934640 5.331835 7.797817 6.407220 7.572428 39 H 8.812581 7.055138 9.703366 8.132261 9.405403 40 H 11.149421 10.262822 12.389796 11.595000 12.599702 41 H 11.223674 9.517520 12.161550 10.599236 11.882333 42 H 9.151761 8.583951 10.278322 9.774431 10.567562 43 H 2.916966 4.325222 4.253997 5.325393 5.300531 44 H 9.582593 8.226097 10.304267 9.050230 10.063730 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384785 3.251651 0.000000 34 H 10.016944 2.606221 1.778850 0.000000 35 H 8.269237 3.059450 4.266817 4.749617 0.000000 36 H 9.998141 2.496747 4.716831 4.526858 1.776020 37 H 9.044995 2.473780 4.854939 4.877592 1.774120 38 H 8.742502 4.034330 2.601248 3.460971 3.493047 39 H 10.555997 4.319696 4.530222 4.581098 3.546430 40 H 13.958613 4.494194 6.149632 4.650787 6.437667 41 H 13.028860 5.806655 6.602042 6.115930 5.556299 42 H 11.842556 4.914954 3.580113 2.546624 6.846562 43 H 6.634818 5.143026 4.667071 5.398029 5.927126 44 H 11.047490 6.969086 4.766397 5.189974 7.122487 45 H 4.580813 6.844864 5.865846 7.050651 6.737485 46 H 4.596482 5.573978 4.588188 6.089775 3.781747 47 H 2.676233 8.956401 7.684935 9.113097 8.222556 48 H 2.676185 8.049025 6.780359 8.413799 6.059060 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990468 4.822310 0.000000 39 H 3.172059 4.712607 2.411790 0.000000 40 H 4.930490 6.132248 6.056358 4.951074 0.000000 41 H 4.521867 6.288924 4.768182 2.498500 4.300607 42 H 6.420142 7.187044 4.508410 5.357730 4.702287 43 H 6.815460 5.592498 6.667498 8.347238 9.355075 44 H 7.266482 8.339001 3.662843 4.660634 7.154872 45 H 8.032699 6.783857 7.431885 9.306704 11.177756 46 H 5.499940 4.866901 4.470402 6.054667 9.518178 47 H 9.758759 8.563479 8.810097 10.753465 13.285540 48 H 7.825638 7.159786 6.524754 8.119459 11.945105 41 42 43 44 45 41 H 0.000000 42 H 6.242885 0.000000 43 H 10.485527 7.610371 0.000000 44 H 5.806687 4.167878 9.291135 0.000000 45 H 11.654244 9.146090 2.249348 10.006665 0.000000 46 H 8.509549 8.080228 4.798976 7.538778 4.298494 47 H 13.207000 11.060105 4.700283 11.197246 2.451451 48 H 10.551842 10.217302 6.348167 9.072658 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741425 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2525613253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2426 774. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2916 1152. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000379 -0.000003161 -0.000002063 2 9 0.000000294 -0.000002302 -0.000000813 3 9 -0.000000175 0.000001431 -0.000000240 4 8 -0.000000219 0.000001555 0.000000647 5 7 0.000000175 -0.000000978 0.000002698 6 7 -0.000000047 -0.000000259 -0.000001219 7 7 -0.000000305 0.000000347 0.000003927 8 7 -0.000000105 -0.000000912 0.000005125 9 7 -0.000000290 0.000002419 0.000000002 10 6 -0.000000014 0.000000105 0.000000044 11 6 0.000000198 -0.000000419 -0.000001607 12 6 0.000000087 -0.000001284 0.000001307 13 6 -0.000000042 0.000000402 0.000000050 14 6 -0.000000036 0.000001100 -0.000002820 15 6 0.000000267 -0.000001018 -0.000001784 16 6 0.000000186 -0.000000771 -0.000000393 17 6 -0.000000275 0.000002004 0.000000304 18 6 0.000000237 -0.000001186 -0.000001596 19 6 0.000000038 -0.000000470 -0.000000524 20 6 -0.000000259 0.000002363 0.000000254 21 6 0.000000126 -0.000001993 0.000003875 22 6 0.000000406 -0.000002800 -0.000001856 23 6 -0.000000121 0.000001104 -0.000000162 24 6 0.000000064 -0.000000457 -0.000001170 25 6 -0.000000142 0.000000146 0.000005124 26 6 0.000000218 -0.000001366 -0.000001286 27 6 -0.000000116 0.000001210 -0.000000678 28 6 0.000000133 -0.000000643 -0.000001021 29 6 -0.000000219 0.000001978 -0.000000428 30 6 -0.000000111 0.000001018 -0.000000516 31 6 -0.000000198 0.000001794 -0.000000261 32 1 0.000000222 -0.000001337 -0.000002149 33 1 0.000000105 -0.000001510 0.000001426 34 1 0.000000256 -0.000002515 0.000000906 35 1 -0.000000155 0.000002070 -0.000002451 36 1 -0.000000095 0.000001572 -0.000002927 37 1 0.000000063 0.000000718 -0.000004110 38 1 -0.000000236 0.000001499 0.000001790 39 1 -0.000000386 0.000002950 0.000000651 40 1 0.000000199 -0.000001441 -0.000000829 41 1 -0.000000436 0.000003575 0.000000542 42 1 0.000000180 -0.000003062 0.000003528 43 1 0.000000539 -0.000003814 -0.000001982 44 1 -0.000000371 0.000001188 0.000006097 45 1 0.000000364 -0.000002673 -0.000001588 46 1 -0.000000205 0.000001925 -0.000000649 47 1 0.000000199 -0.000001358 -0.000001073 48 1 -0.000000376 0.000003255 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006097 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000032 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -2.18D-11 DEPred=-3.40D-11 R= 6.41D-01 Trust test= 6.41D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.34294659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66116 0.33884 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53602 0.00000 -0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 -0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 -0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 -0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85445 A18 1.92019 -0.00000 -0.00000 0.00000 -0.00000 1.92018 A19 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 -0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 -0.00000 1.89620 A25 1.94532 0.00000 -0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 -0.00000 0.00000 0.00000 1.90527 A27 2.14809 -0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 -0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 -0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 -0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 -0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 0.00000 -0.00000 0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 0.00000 -0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 0.00000 -0.00001 -0.00000 2.12778 D14 -2.06822 -0.00000 0.00000 -0.00001 -0.00000 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00001 -0.00000 -0.01047 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 -0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24660 D32 -2.98884 0.00000 0.00000 -0.00001 -0.00001 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00001 -0.00001 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82350 D35 1.22424 0.00000 0.00000 -0.00001 -0.00001 1.22424 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00001 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94038 D38 -0.89264 0.00000 0.00000 -0.00001 -0.00001 -0.89265 D39 1.15748 -0.00000 -0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 -0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07252 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 0.00000 0.00001 -0.00002 -0.00001 1.92719 D64 -1.24574 0.00000 0.00001 -0.00002 -0.00001 -1.24575 D65 -2.17265 0.00000 0.00001 -0.00001 -0.00001 -2.17266 D66 0.93760 -0.00000 0.00001 -0.00002 -0.00001 0.93759 D67 -0.11051 0.00000 0.00001 -0.00001 -0.00001 -0.11052 D68 2.99975 -0.00000 0.00001 -0.00002 -0.00001 2.99974 D69 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 0.00000 -0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12053 0.00000 0.00002 0.00001 0.00003 -3.12050 D90 0.02138 0.00000 0.00002 0.00001 0.00003 0.02141 D91 0.01995 0.00000 0.00002 0.00001 0.00003 0.01998 D92 -3.12132 0.00000 0.00002 0.00001 0.00003 -3.12130 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 0.00000 -3.14101 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.606352D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713783 2.562431 2 9 0 -3.569249 -1.143956 1.731352 3 9 0 -7.010171 -1.112397 -1.438999 4 8 0 -0.873666 0.291267 -1.258017 5 7 0 -2.131467 2.040657 0.731688 6 7 0 1.550471 -1.017445 0.229475 7 7 0 -1.824195 2.743504 -0.380969 8 7 0 -3.485738 3.761325 0.752634 9 7 0 8.661933 0.927557 -1.671010 10 6 0 -1.561456 -0.209439 -0.138601 11 6 0 -0.886586 -1.561871 0.255939 12 6 0 -1.438700 0.801553 1.026234 13 6 0 -3.038260 -0.457415 -0.476342 14 6 0 -0.805192 -2.513045 -0.941175 15 6 0 0.478583 -1.382894 0.865910 16 6 0 -3.968997 -0.908061 0.461431 17 6 0 -3.519364 -0.241672 -1.770112 18 6 0 2.652345 -0.968156 1.054881 19 6 0 -5.304111 -1.135608 0.170110 20 6 0 -4.850929 -0.455918 -2.113846 21 6 0 -3.122961 2.659234 1.391448 22 6 0 2.404350 -1.315412 2.360722 23 6 0 -5.722298 -0.899865 -1.131292 24 6 0 3.949165 -0.565486 0.491106 25 6 0 -2.666643 3.762963 -0.324950 26 6 0 5.113462 -0.519713 1.274021 27 6 0 4.034981 -0.215396 -0.865034 28 6 0 6.325597 -0.137004 0.724149 29 6 0 5.242164 0.168929 -1.426825 30 6 0 6.397472 0.210536 -0.633511 31 6 0 7.645516 0.605712 -1.205351 32 1 0 -1.526744 -2.011915 1.020663 33 1 0 -0.380796 1.026756 1.183416 34 1 0 -1.859962 0.400835 1.948005 35 1 0 -0.152249 -2.099665 -1.711242 36 1 0 -1.796758 -2.677398 -1.370564 37 1 0 -0.403617 -3.479057 -0.624231 38 1 0 -1.072804 1.246457 -1.314452 39 1 0 -2.815688 0.097133 -2.521985 40 1 0 -5.988983 -1.484014 0.933923 41 1 0 -5.210749 -0.284939 -3.122157 42 1 0 -3.536291 2.282159 2.316568 43 1 0 3.087458 -1.360516 3.196793 44 1 0 -2.681036 4.529533 -1.087703 45 1 0 5.079883 -0.785987 2.325165 46 1 0 3.137067 -0.249111 -1.471449 47 1 0 7.218680 -0.105789 1.339015 48 1 0 5.296488 0.437631 -2.476484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610605 4.273448 6.297597 0.000000 5 N 5.075408 3.634324 6.201241 2.932806 0.000000 6 N 2.562361 5.336963 8.722237 3.130783 4.812574 7 N 5.930089 4.755992 6.548415 2.772397 1.351449 8 N 7.155947 5.002664 6.401410 4.786119 2.189792 9 N 9.352614 12.863477 15.806014 9.565724 11.113479 10 C 3.861224 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672114 2.970090 6.386068 2.407791 1.449849 13 C 5.017566 2.372172 4.139056 2.420126 2.919243 14 C 3.916352 4.081277 6.380550 2.822985 5.029283 15 C 1.749924 4.146206 7.840102 3.023649 4.307096 16 C 5.229515 1.352089 3.591953 3.738444 3.484895 17 C 6.259356 3.616193 3.612967 2.746996 3.659821 18 C 2.537978 6.260731 9.980203 4.400954 5.660589 19 C 6.536792 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958778 3.844341 6.111222 4.205503 1.342007 22 C 1.711966 6.009109 10.154423 5.140241 5.872868 23 C 7.497864 3.590255 1.341071 4.994406 5.001144 24 C 3.979086 7.641949 11.141430 5.201265 6.619966 25 C 7.072227 5.396381 6.623932 4.017219 2.090271 26 C 4.702262 8.717127 12.437614 6.550924 7.703156 27 C 4.977247 8.088743 11.096370 4.950349 6.757542 28 C 6.077374 9.996819 13.545232 7.479424 8.732937 29 C 6.294724 9.451918 12.319158 6.119382 7.907779 30 C 6.767011 10.332606 13.496809 7.298354 8.829264 31 C 8.191564 11.724185 14.757902 8.525146 10.069785 32 H 2.767124 2.330292 6.076763 3.305078 4.107620 33 H 3.270268 3.895954 7.443229 2.597010 2.072897 34 H 3.416082 2.314083 6.347150 3.356093 2.059650 35 H 4.385225 4.943755 6.933968 2.538190 5.198795 36 H 4.784490 3.887808 5.443674 3.110906 5.176054 37 H 3.821731 4.585051 7.064806 3.852009 5.940642 38 H 5.207864 4.606868 6.389995 0.977358 2.436844 39 H 6.469664 4.494334 4.497723 2.325243 3.851212 40 H 6.938362 2.570340 2.609920 5.841463 5.229210 41 H 8.360996 5.195092 2.599159 4.755767 5.453668 42 H 5.866377 3.475892 6.139636 4.881688 2.131596 43 H 2.446067 6.819543 11.113696 6.185808 6.699395 44 H 8.005358 6.397223 7.120125 4.610693 3.131567 45 H 4.432918 8.676879 12.666684 7.031672 7.907759 46 H 4.909959 7.485543 10.183946 4.052597 6.152585 47 H 6.775320 10.844866 14.532406 8.508131 9.612560 48 H 7.118627 9.940251 12.447201 6.291016 8.248428 6 7 8 9 10 6 N 0.000000 7 N 5.089769 0.000000 8 N 6.962308 2.254271 0.000000 9 N 7.613656 10.720110 12.707092 0.000000 10 C 3.236115 2.974499 4.501569 10.399938 0.000000 11 C 2.497268 4.452080 5.944638 10.054083 1.562109 12 C 3.588694 2.428991 3.609082 10.455323 1.547260 13 C 4.676352 3.424753 4.416831 11.842293 1.535094 14 C 3.025953 5.383633 7.030081 10.099349 2.553951 15 C 1.299056 4.887192 6.495511 8.873633 2.558866 16 C 5.525423 4.317839 4.703350 12.940525 2.577666 17 C 5.504852 3.703322 4.731740 12.237684 2.548779 18 C 1.377625 5.989783 7.754702 6.865811 4.444791 19 C 6.855858 5.240326 5.256023 14.237161 3.867889 20 C 6.839912 4.732894 5.278787 13.590715 3.844864 21 C 6.058805 2.198944 1.324499 12.298824 3.606748 22 C 2.315191 6.470878 7.940550 7.774517 4.816369 23 C 7.399911 5.388166 5.502552 14.509888 4.332982 24 C 2.454883 6.711305 8.606246 5.395748 5.557899 25 C 6.398729 1.323689 1.353553 11.755341 4.127486 26 C 3.746161 7.843384 9.620051 4.833161 6.829810 27 C 2.830905 6.581744 8.659813 4.833696 5.643390 28 C 4.880749 8.714226 10.557466 3.511202 7.934431 29 C 4.216564 7.593134 9.686672 3.511404 6.934834 30 C 5.074062 8.606713 10.592796 2.591969 7.985352 31 C 6.468612 9.742956 11.734411 1.163411 9.304341 32 H 3.329294 4.966594 6.102443 10.940508 2.143366 33 H 2.969605 2.734580 4.159821 9.483065 2.160987 34 H 4.073809 3.303558 3.919815 11.139344 2.194416 35 H 2.799436 5.293516 7.178721 9.319630 2.834082 36 H 4.064420 5.510556 6.986972 11.066625 2.768379 37 H 3.256809 6.387291 7.988639 10.134011 3.502404 38 H 3.793486 1.917584 4.052117 9.746483 1.934177 39 H 5.279788 3.545461 4.959678 11.539044 2.710647 40 H 7.586653 6.078347 5.814868 15.074836 4.730523 41 H 7.581827 5.306064 5.861904 14.000974 4.714302 42 H 6.412370 3.228129 2.153226 12.904743 4.016950 43 H 3.359316 7.332646 8.684128 7.746326 5.836286 44 H 7.099970 2.103223 2.150471 11.915428 4.961059 45 H 4.111233 8.212598 9.824498 5.633537 7.107034 46 H 2.449646 5.895678 8.055538 5.652301 4.884074 47 H 5.847289 9.635891 11.396621 3.494429 8.904205 48 H 4.844801 7.772538 9.929835 3.495001 7.274324 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070550 0.000000 15 C 1.505915 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814832 4.491106 17 C 3.574819 3.638273 1.397084 3.634969 4.922862 18 C 3.676253 4.457504 5.915107 4.280828 2.221027 19 C 4.438874 4.407601 2.451923 4.834518 5.829652 20 C 4.749214 4.804648 2.442783 4.687742 6.175915 21 C 4.910039 2.533988 3.634463 6.129083 5.439311 22 C 3.914219 4.586004 6.197346 4.757942 2.438770 23 C 5.074128 5.089101 2.797996 5.178458 6.532461 24 C 4.942932 5.584286 7.054910 5.333697 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174396 6.688645 8.337760 6.626533 4.732203 27 C 5.224117 5.879818 7.088046 5.358383 4.123977 28 C 7.366481 7.826651 9.445934 7.698508 5.979960 29 C 6.587028 7.145044 8.358299 6.633201 5.509673 30 C 7.549176 8.031790 9.460651 7.706551 6.310351 31 C 8.923595 9.356351 10.761263 9.011709 7.720726 32 H 1.094141 2.814851 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577936 34 H 2.768170 1.089816 2.828858 4.236815 3.133913 35 H 2.167550 4.191157 3.542742 1.090972 2.748348 36 H 2.172171 4.239805 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787454 3.751568 39 H 3.767041 3.870680 2.131131 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607726 6.468714 41 H 5.633869 5.711213 3.427796 5.397228 7.034108 42 H 5.103302 2.873507 3.943811 6.408258 5.626387 43 H 4.947948 5.465527 7.199440 5.796881 3.498535 44 H 6.490811 4.462057 5.036966 7.289593 6.982591 45 H 6.362581 6.833698 8.594222 6.948799 4.863917 46 H 4.571323 5.317891 6.258458 4.576898 3.717021 47 H 8.305935 8.710415 10.422283 8.681974 6.876317 48 H 7.049436 7.600278 8.617987 6.949400 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648155 6.826299 0.000000 19 C 1.385344 2.783685 8.007250 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782367 4.309043 6.828279 4.544217 4.997712 22 C 6.662791 7.301171 1.373794 8.015703 8.567355 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925625 7.810051 1.470282 9.276379 9.178205 25 C 4.912533 4.341973 7.251141 5.585456 5.076436 26 C 9.127003 9.158043 2.511219 10.493988 10.524771 27 C 8.142663 7.608416 2.482822 9.441237 8.976457 28 C 10.326772 10.156552 3.780606 11.685645 11.535626 29 C 9.464191 8.777860 3.762843 10.745974 10.135727 30 C 10.483980 9.991997 4.273870 11.806141 11.364950 31 C 11.830747 11.211225 5.702409 13.138377 12.574322 32 H 2.737852 3.859109 4.307596 3.969869 4.826643 33 H 4.140044 4.492533 3.632649 5.471896 5.749118 34 H 2.893292 4.121992 4.799242 4.169380 5.116497 35 H 4.550603 3.846175 4.098475 5.568714 4.994155 36 H 3.347444 3.009945 5.347786 4.129445 3.849078 37 H 4.527761 4.636980 4.296853 5.489770 5.580046 38 H 4.022890 2.899623 4.939128 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867722 2.148173 40 H 2.152978 3.867071 8.657557 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401672 1.084156 42 H 3.715678 4.803224 7.103212 4.406087 5.371583 43 H 7.581588 8.340986 2.220599 8.923555 9.593705 44 H 5.798800 4.892123 7.953628 6.368394 5.533184 45 H 9.239623 9.540158 2.745860 10.611024 10.882775 46 H 7.393672 6.663132 2.671015 8.644888 8.016454 47 H 11.250684 11.179925 4.655730 12.619317 12.558675 48 H 9.812820 8.870156 4.630147 11.038670 10.193135 21 22 23 24 25 21 C 0.000000 22 C 6.876661 0.000000 23 C 5.078184 8.854900 0.000000 24 C 7.824603 2.538564 9.812298 0.000000 25 C 2.091044 7.662747 5.632866 7.947977 0.000000 26 C 8.829392 3.025450 11.106023 1.403795 9.023750 27 C 8.036874 3.778160 9.784881 1.403225 7.812221 28 C 9.876208 4.409444 12.213779 2.425971 9.857522 29 C 9.171674 4.960038 11.020394 2.426864 8.756737 30 C 10.036694 5.219097 12.180706 2.803780 9.740284 31 C 11.265896 6.624003 13.452535 4.232337 10.820534 32 H 4.950255 4.211220 4.844610 5.688424 6.038150 33 H 3.198083 3.824766 6.131997 4.665093 3.871317 34 H 2.646750 4.615214 5.107987 6.066490 4.137748 35 H 6.410845 4.871565 5.727242 4.901596 6.527969 36 H 6.153630 5.781593 4.315870 6.398564 6.582420 37 H 7.009736 4.634219 5.932766 5.355332 7.593267 38 H 3.677088 5.671038 5.124261 5.635898 3.138827 39 H 4.687616 7.285939 3.372894 7.435121 4.276387 40 H 5.058647 8.515411 2.162745 9.990324 6.336676 41 H 5.779242 9.439998 2.145544 9.850807 5.539165 42 H 1.081145 6.945191 5.176064 8.214223 3.150664 43 H 7.614917 1.080595 9.826308 2.948789 8.471268 44 H 3.136799 8.480340 6.223306 8.509490 1.081494 45 H 8.945838 2.727642 11.342274 2.165852 9.366147 46 H 7.472791 4.044676 8.889743 2.147374 7.148024 47 H 10.705029 5.068022 13.198556 3.408812 10.745028 48 H 9.528039 5.902218 11.180880 3.410001 8.893727 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718333 2.452913 2.452740 1.428558 32 H 6.810521 6.141345 8.078519 7.520930 8.394568 33 H 5.708471 5.023761 6.822094 6.258347 7.064868 34 H 7.066139 6.560738 8.294003 7.866604 8.653650 35 H 6.255858 4.668987 7.193446 5.858934 7.028327 36 H 7.707177 6.350291 8.764364 7.592837 8.719451 37 H 6.542113 5.514583 7.633463 6.769550 7.737441 38 H 6.934655 5.331834 7.797833 6.407223 7.572439 39 H 8.812581 7.055128 9.703366 8.132251 9.405398 40 H 11.149432 10.262821 12.389807 11.595000 12.599707 41 H 11.223673 9.517508 12.161547 10.599223 11.882325 42 H 9.151810 8.583969 10.278375 9.774457 10.567603 43 H 2.916967 4.325221 4.253998 5.325393 5.300531 44 H 9.582631 8.226106 10.304311 9.050247 10.063763 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384818 3.251647 0.000000 34 H 10.016973 2.606216 1.778850 0.000000 35 H 8.269228 3.059450 4.266824 4.749618 0.000000 36 H 9.998133 2.496746 4.716833 4.526854 1.776020 37 H 9.044975 2.473781 4.854941 4.877592 1.774120 38 H 8.742514 4.034329 2.601248 3.460971 3.493050 39 H 10.555992 4.319701 4.530221 4.581098 3.546425 40 H 13.958618 4.494195 6.149632 4.650788 6.437654 41 H 13.028851 5.806660 6.602041 6.115929 5.556287 42 H 11.842601 4.914949 3.580115 2.546624 6.846559 43 H 6.634819 5.143026 4.667069 5.398037 5.927128 44 H 11.047529 6.969084 4.766396 5.189974 7.122487 45 H 4.580813 6.844862 5.865888 7.050691 6.737472 46 H 4.596482 5.573978 4.588192 6.089778 3.781753 47 H 2.676233 8.956400 7.684979 9.113138 8.222543 48 H 2.676185 8.049025 6.780375 8.413812 6.059060 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990476 4.822313 0.000000 39 H 3.172067 4.712610 2.411790 0.000000 40 H 4.930474 6.132239 6.056359 4.951074 0.000000 41 H 4.521865 6.288922 4.768182 2.498499 4.300607 42 H 6.420133 7.187040 4.508409 5.357724 4.702282 43 H 6.815460 5.592498 6.667490 8.347233 9.355085 44 H 7.266485 8.339002 3.662842 4.660629 7.154874 45 H 8.032686 6.783828 7.431904 9.306708 11.177772 46 H 5.499944 4.866906 4.470390 6.054652 9.518172 47 H 9.758746 8.563450 8.810117 10.753467 13.285555 48 H 7.825638 7.159782 6.524752 8.119446 11.945101 41 42 43 44 45 41 H 0.000000 42 H 6.242878 0.000000 43 H 10.485525 7.610383 0.000000 44 H 5.806684 4.167879 9.291131 0.000000 45 H 11.654246 9.146149 2.249350 10.006712 0.000000 46 H 8.509533 8.080229 4.798976 7.538768 4.298493 47 H 13.207000 11.060167 4.700285 11.197301 2.451451 48 H 10.551825 10.217319 6.348166 9.072665 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741425 0.0622863 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2521286514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3486. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3486. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2420 661. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000422 -0.000003128 -0.000002164 2 9 0.000000299 -0.000002315 -0.000000783 3 9 -0.000000150 0.000001423 -0.000000217 4 8 -0.000000179 0.000001388 0.000000556 5 7 0.000000005 -0.000001129 0.000003028 6 7 0.000000068 -0.000000317 -0.000001372 7 7 -0.000000127 0.000000396 0.000003612 8 7 -0.000000015 -0.000001165 0.000005205 9 7 -0.000000213 0.000002442 -0.000000044 10 6 0.000000030 0.000000043 0.000000101 11 6 0.000000050 -0.000000333 -0.000001614 12 6 0.000000129 -0.000001391 0.000001316 13 6 -0.000000054 0.000000479 -0.000000104 14 6 -0.000000016 0.000001086 -0.000002887 15 6 0.000000268 -0.000001066 -0.000001658 16 6 0.000000021 -0.000000788 -0.000000312 17 6 -0.000000262 0.000001972 0.000000310 18 6 0.000000055 -0.000001149 -0.000001506 19 6 0.000000126 -0.000000474 -0.000000466 20 6 -0.000000331 0.000002347 0.000000298 21 6 0.000000012 -0.000001757 0.000003880 22 6 0.000000479 -0.000002868 -0.000001809 23 6 -0.000000101 0.000001162 -0.000000245 24 6 0.000000126 -0.000000462 -0.000001103 25 6 -0.000000299 0.000000320 0.000005243 26 6 0.000000224 -0.000001364 -0.000001230 27 6 -0.000000094 0.000001254 -0.000000852 28 6 0.000000109 -0.000000593 -0.000001018 29 6 -0.000000096 0.000001950 -0.000000385 30 6 -0.000000002 0.000001088 -0.000000698 31 6 -0.000000516 0.000001688 -0.000000097 32 1 0.000000250 -0.000001354 -0.000002151 33 1 0.000000130 -0.000001475 0.000001447 34 1 0.000000264 -0.000002494 0.000000868 35 1 -0.000000155 0.000002073 -0.000002445 36 1 -0.000000071 0.000001587 -0.000002902 37 1 0.000000053 0.000000747 -0.000004096 38 1 -0.000000266 0.000001582 0.000001825 39 1 -0.000000352 0.000002944 0.000000651 40 1 0.000000192 -0.000001439 -0.000000836 41 1 -0.000000445 0.000003586 0.000000517 42 1 0.000000271 -0.000003013 0.000003386 43 1 0.000000571 -0.000003825 -0.000001947 44 1 -0.000000347 0.000001175 0.000006063 45 1 0.000000375 -0.000002635 -0.000001568 46 1 -0.000000201 0.000001915 -0.000000634 47 1 0.000000169 -0.000001346 -0.000001044 48 1 -0.000000407 0.000003235 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006063 RMS 0.000001643 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 0.000000039 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -2.73D-12 DEPred=-5.61D-12 R= 4.87D-01 Trust test= 4.87D-01 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-2.51569493D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42970 0.57030 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 -0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 0.00000 2.73982 R9 2.53603 0.00000 -0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 -0.00000 0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 0.00000 -0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 -0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85445 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 0.00000 -0.00000 0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 0.00000 -0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 -0.00000 0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 -0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 -0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 -0.00000 0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 0.00000 -0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 0.00000 -0.00000 0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 -0.00000 0.00000 0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00000 0.00000 3.14047 D5 -2.80481 0.00000 -0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 -0.00000 0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 -0.00000 0.00000 0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 -0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 -0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 -0.00000 0.00000 -0.92453 D31 1.24660 0.00000 0.00000 -0.00000 0.00000 1.24660 D32 -2.98885 0.00000 0.00000 -0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 -0.00000 0.00000 -2.99463 D34 -0.82350 0.00000 0.00000 -0.00000 0.00000 -0.82350 D35 1.22424 -0.00000 0.00000 -0.00000 0.00000 1.22424 D36 1.17167 0.00000 0.00000 -0.00000 0.00000 1.17167 D37 -2.94038 0.00000 0.00000 -0.00000 0.00000 -2.94038 D38 -0.89265 0.00000 0.00000 -0.00000 0.00000 -0.89264 D39 1.15748 0.00000 -0.00000 -0.00000 -0.00000 1.15748 D40 -0.92716 0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 -0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 -0.00000 0.00000 1.12354 D51 -2.01309 -0.00000 0.00000 -0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 -0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 -0.00000 0.00000 2.15723 D54 1.12786 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 0.00000 0.00001 1.92719 D64 -1.24575 0.00000 0.00001 0.00000 0.00001 -1.24574 D65 -2.17266 -0.00000 0.00000 0.00000 0.00001 -2.17266 D66 0.93759 0.00000 0.00001 0.00000 0.00001 0.93760 D67 -0.11052 -0.00000 0.00000 0.00000 0.00001 -0.11051 D68 2.99974 0.00000 0.00001 0.00000 0.00001 2.99974 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12050 -0.00000 -0.00002 -0.00000 -0.00002 -3.12052 D90 0.02141 -0.00000 -0.00001 -0.00000 -0.00001 0.02140 D91 0.01998 -0.00000 -0.00002 -0.00000 -0.00002 0.01996 D92 -3.12130 -0.00000 -0.00001 0.00000 -0.00001 -3.12131 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D102 0.00199 -0.00000 -0.00000 0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 -0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 0.00000 0.00064 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 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 0.000013 0.000004 NO Predicted change in Energy=-6.224327D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713804 2.562424 2 9 0 -3.569246 -1.143952 1.731355 3 9 0 -7.010178 -1.112384 -1.438986 4 8 0 -0.873667 0.291258 -1.258024 5 7 0 -2.131455 2.040655 0.731683 6 7 0 1.550468 -1.017451 0.229472 7 7 0 -1.824185 2.743499 -0.380976 8 7 0 -3.485717 3.761330 0.752633 9 7 0 8.661925 0.927583 -1.670999 10 6 0 -1.561455 -0.209444 -0.138605 11 6 0 -0.886588 -1.561879 0.255934 12 6 0 -1.438693 0.801548 1.026228 13 6 0 -3.038262 -0.457417 -0.476342 14 6 0 -0.805196 -2.513052 -0.941181 15 6 0 0.478581 -1.382905 0.865905 16 6 0 -3.968997 -0.908057 0.461435 17 6 0 -3.519368 -0.241673 -1.770110 18 6 0 2.652342 -0.968164 1.054879 19 6 0 -5.304113 -1.135600 0.170118 20 6 0 -4.850935 -0.455914 -2.113841 21 6 0 -3.122943 2.659237 1.391448 22 6 0 2.404348 -1.315429 2.360718 23 6 0 -5.722303 -0.899857 -1.131284 24 6 0 3.949161 -0.565487 0.491106 25 6 0 -2.666628 3.762962 -0.324954 26 6 0 5.113454 -0.519697 1.274026 27 6 0 4.034980 -0.215405 -0.865035 28 6 0 6.325588 -0.136982 0.724157 29 6 0 5.242162 0.168927 -1.426824 30 6 0 6.397466 0.210549 -0.633505 31 6 0 7.645509 0.605732 -1.205342 32 1 0 -1.526747 -2.011922 1.020658 33 1 0 -0.380787 1.026747 1.183408 34 1 0 -1.859954 0.400832 1.948001 35 1 0 -0.152252 -2.099673 -1.711246 36 1 0 -1.796763 -2.677400 -1.370571 37 1 0 -0.403625 -3.479065 -0.624237 38 1 0 -1.072802 1.246449 -1.314459 39 1 0 -2.815693 0.097128 -2.521986 40 1 0 -5.988984 -1.484002 0.933933 41 1 0 -5.210757 -0.284935 -3.122151 42 1 0 -3.536271 2.282165 2.316570 43 1 0 3.087456 -1.360538 3.196788 44 1 0 -2.681020 4.529531 -1.087708 45 1 0 5.079872 -0.785963 2.325173 46 1 0 3.137069 -0.249132 -1.471454 47 1 0 7.218668 -0.105754 1.339027 48 1 0 5.296488 0.437622 -2.476484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753218 4.678896 0.000000 4 O 4.610609 4.273448 6.297596 0.000000 5 N 5.075413 3.634324 6.201241 2.932807 0.000000 6 N 2.562361 5.336959 8.722237 3.130782 4.812565 7 N 5.930095 4.755991 6.548414 2.772397 1.351449 8 N 7.155952 5.002666 6.401414 4.786121 2.189792 9 N 9.352613 12.863468 15.806014 9.565719 11.113454 10 C 3.861227 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672119 2.970090 6.386068 2.407791 1.449849 13 C 5.017567 2.372172 4.139056 2.420126 2.919244 14 C 3.916349 4.081281 6.380554 2.822982 5.029282 15 C 1.749924 4.146204 7.840102 3.023651 4.307094 16 C 5.229514 1.352089 3.591953 3.738444 3.484895 17 C 6.259357 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260725 9.980203 4.400954 5.660580 19 C 6.536790 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661055 21 C 5.958782 3.844343 6.111225 4.205505 1.342007 22 C 1.711966 6.009104 10.154421 5.140245 5.872867 23 C 7.497863 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641943 11.141430 5.201263 6.619951 25 C 7.072233 5.396381 6.623933 4.017220 2.090271 26 C 4.702262 8.717117 12.437611 6.550920 7.703133 27 C 4.977247 8.088739 11.096373 4.950350 6.757532 28 C 6.077374 9.996809 13.545230 7.479419 8.732912 29 C 6.294724 9.451913 12.319161 6.119381 7.907765 30 C 6.767010 10.332599 13.496810 7.298350 8.829243 31 C 8.191564 11.724177 14.757902 8.525141 10.069762 32 H 2.767124 2.330293 6.076761 3.305078 4.107622 33 H 3.270275 3.895954 7.443228 2.597010 2.072897 34 H 3.416085 2.314082 6.347149 3.356093 2.059650 35 H 4.385222 4.943759 6.933975 2.538188 5.198795 36 H 4.784489 3.887815 5.443680 3.110901 5.176054 37 H 3.821727 4.585054 7.064810 3.852007 5.940642 38 H 5.207870 4.606868 6.389995 0.977358 2.436844 39 H 6.469666 4.494334 4.497723 2.325242 3.851213 40 H 6.938359 2.570340 2.609920 5.841463 5.229210 41 H 8.360996 5.195092 2.599159 4.755766 5.453669 42 H 5.866380 3.475895 6.139641 4.881689 2.131596 43 H 2.446067 6.819538 11.113694 6.185813 6.699395 44 H 8.005364 6.397224 7.120126 4.610693 3.131567 45 H 4.432917 8.676867 12.666679 7.031666 7.907732 46 H 4.909959 7.485543 10.183952 4.052601 6.152583 47 H 6.775319 10.844854 14.532402 8.508124 9.612530 48 H 7.118627 9.940248 12.447206 6.291016 8.248418 6 7 8 9 10 6 N 0.000000 7 N 5.089762 0.000000 8 N 6.962299 2.254271 0.000000 9 N 7.613656 10.720085 12.707058 0.000000 10 C 3.236112 2.974499 4.501571 10.399931 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588685 2.428991 3.609082 10.455305 1.547260 13 C 4.676351 3.424753 4.416834 11.842288 1.535094 14 C 3.025956 5.383632 7.030083 10.099356 2.553951 15 C 1.299056 4.887192 6.495509 8.873633 2.558866 16 C 5.525421 4.317838 4.703353 12.940519 2.577666 17 C 5.504853 3.703322 4.731744 12.237683 2.548779 18 C 1.377625 5.989776 7.754691 6.865810 4.444788 19 C 6.855857 5.240325 5.256026 14.237158 3.867889 20 C 6.839913 4.732893 5.278791 13.590716 3.844864 21 C 6.058795 2.198944 1.324499 12.298794 3.606749 22 C 2.315191 6.470879 7.940547 7.774517 4.816369 23 C 7.399911 5.388165 5.502556 14.509887 4.332982 24 C 2.454883 6.711292 8.606228 5.395748 5.557895 25 C 6.398721 1.323689 1.353553 11.755310 4.127486 26 C 3.746161 7.843362 9.620021 4.833160 6.829802 27 C 2.830905 6.581735 8.659801 4.833696 5.643388 28 C 4.880748 8.714201 10.557432 3.511202 7.934423 29 C 4.216564 7.593121 9.686655 3.511404 6.934831 30 C 5.074062 8.606693 10.592769 2.591969 7.985346 31 C 6.468612 9.742933 11.734380 1.163411 9.304334 32 H 3.329295 4.966595 6.102445 10.940509 2.143366 33 H 2.969593 2.734581 4.159820 9.483043 2.160987 34 H 4.073800 3.303558 3.919815 11.139325 2.194416 35 H 2.799438 5.293514 7.178722 9.319636 2.834082 36 H 4.064422 5.510553 6.986974 11.066631 2.768378 37 H 3.256815 6.387289 7.988641 10.134024 3.502403 38 H 3.793483 1.917584 4.052118 9.746471 1.934177 39 H 5.279789 3.545461 4.959682 11.539044 2.710647 40 H 7.586652 6.078346 5.814870 15.074832 4.730523 41 H 7.581828 5.306064 5.861909 14.000976 4.714302 42 H 6.412360 3.228129 2.153226 12.904712 4.016951 43 H 3.359316 7.332649 8.684126 7.746325 5.836287 44 H 7.099962 2.103223 2.150471 11.915396 4.961059 45 H 4.111233 8.212573 9.824463 5.633536 7.107025 46 H 2.449646 5.895678 8.055536 5.652301 4.884075 47 H 5.847289 9.635862 11.396581 3.494429 8.904196 48 H 4.844801 7.772529 9.929822 3.495001 7.274322 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814836 4.491105 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457496 5.915105 4.280830 2.221027 19 C 4.438874 4.407601 2.451923 4.834523 5.829651 20 C 4.749214 4.804648 2.442783 4.687745 6.175916 21 C 4.910040 2.533988 3.634466 6.129085 5.439309 22 C 3.914219 4.586002 6.197346 4.757942 2.438770 23 C 5.074129 5.089101 2.797995 5.178462 6.532461 24 C 4.942932 5.584274 7.054907 5.333702 3.585189 25 C 5.644457 3.479007 4.239413 6.575181 6.147391 26 C 6.174396 6.688627 8.337754 6.626540 4.732203 27 C 5.224117 5.879810 7.088046 5.358385 4.123977 28 C 7.366482 7.826631 9.445928 7.698516 5.979959 29 C 6.587029 7.145033 8.358298 6.633205 5.509673 30 C 7.549176 8.031774 9.460647 7.706557 6.310351 31 C 8.923595 9.356334 10.761259 9.011716 7.720726 32 H 1.094141 2.814853 2.634800 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150202 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133910 35 H 2.167550 4.191155 3.542746 1.090972 2.748348 36 H 2.172171 4.239805 2.696162 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718951 38 H 3.222967 2.410525 2.732879 3.787452 3.751569 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147834 5.092878 3.427757 5.607732 6.468713 41 H 5.633869 5.711213 3.427796 5.397230 7.034109 42 H 5.103304 2.873507 3.943815 6.408262 5.626384 43 H 4.947948 5.465526 7.199440 5.796881 3.498536 44 H 6.490811 4.462057 5.036967 7.289592 6.982591 45 H 6.362581 6.833677 8.594214 6.948808 4.863917 46 H 4.571323 5.317889 6.258461 4.576896 3.717022 47 H 8.305935 8.710392 10.422276 8.681983 6.876317 48 H 7.049436 7.600270 8.617988 6.949402 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648152 6.826299 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782369 4.309047 6.828268 4.544220 4.997716 22 C 6.662789 7.301172 1.373794 8.015700 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925621 7.810050 1.470282 9.276376 9.178205 25 C 4.912534 4.341975 7.251133 5.585457 5.076439 26 C 9.126996 9.158040 2.511219 10.493982 10.524769 27 C 8.142662 7.608418 2.482822 9.441238 8.976461 28 C 10.326764 10.156549 3.780605 11.685639 11.535624 29 C 9.464189 8.777862 3.762843 10.745973 10.135731 30 C 10.483975 9.991996 4.273869 11.806138 11.364951 31 C 11.830742 11.211224 5.702409 13.138373 12.574322 32 H 2.737852 3.859107 4.307596 3.969868 4.826641 33 H 4.140044 4.492533 3.632638 5.471896 5.749118 34 H 2.893291 4.121992 4.799233 4.169379 5.116497 35 H 4.550608 3.846180 4.098476 5.568720 4.994162 36 H 3.347450 3.009944 5.347787 4.129452 3.849080 37 H 4.527764 4.636980 4.296858 5.489774 5.580047 38 H 4.022890 2.899623 4.939126 5.077610 4.220349 39 H 3.352806 1.084095 6.620288 3.867722 2.148174 40 H 2.152978 3.867071 8.657554 1.083442 3.411898 41 H 3.843479 2.165798 8.929877 3.401673 1.084156 42 H 3.715682 4.803228 7.103199 4.406091 5.371588 43 H 7.581585 8.340987 2.220599 8.923552 9.593706 44 H 5.798800 4.892125 7.953620 6.368394 5.533185 45 H 9.239614 9.540153 2.745860 10.611016 10.882771 46 H 7.393674 6.663138 2.671016 8.644891 8.016460 47 H 11.250676 11.179921 4.655730 12.619310 12.558671 48 H 9.812820 8.870159 4.630147 11.038672 10.193141 21 22 23 24 25 21 C 0.000000 22 C 6.876657 0.000000 23 C 5.078188 8.854899 0.000000 24 C 7.824585 2.538564 9.812297 0.000000 25 C 2.091044 7.662746 5.632867 7.947961 0.000000 26 C 8.829364 3.025449 11.106019 1.403794 9.023723 27 C 8.036862 3.778160 9.784883 1.403225 7.812211 28 C 9.876177 4.409443 12.213776 2.425971 9.857492 29 C 9.171657 4.960038 11.020396 2.426864 8.756721 30 C 10.036668 5.219097 12.180706 2.803779 9.740259 31 C 11.265868 6.624003 13.452534 4.232337 10.820506 32 H 4.950258 4.211220 4.844608 5.688424 6.038152 33 H 3.198082 3.824764 6.131997 4.665077 3.871317 34 H 2.646750 4.615210 5.107986 6.066476 4.137748 35 H 6.410846 4.871564 5.727249 4.901599 6.527969 36 H 6.153633 5.781593 4.315875 6.398568 6.582419 37 H 7.009738 4.634219 5.932769 5.355341 7.593267 38 H 3.677089 5.671041 5.124260 5.635893 3.138828 39 H 4.687619 7.285941 3.372894 7.435122 4.276390 40 H 5.058650 8.515407 2.162745 9.990321 6.336677 41 H 5.779246 9.439999 2.145544 9.850809 5.539167 42 H 1.081145 6.945185 5.176069 8.214204 3.150664 43 H 7.614914 1.080595 9.826306 2.948789 8.471269 44 H 3.136799 8.480340 6.223307 8.509475 1.081494 45 H 8.945805 2.727641 11.342268 2.165853 9.366117 46 H 7.472789 4.044677 8.889748 2.147374 7.148024 47 H 10.704992 5.068021 13.198551 3.408812 10.744992 48 H 9.528027 5.902218 11.180884 3.410001 8.893716 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078520 7.520931 8.394569 33 H 5.708449 5.023750 6.822071 6.258332 7.064848 34 H 7.066119 6.560729 8.293982 7.866592 8.653633 35 H 6.255864 4.668988 7.193452 5.858937 7.028333 36 H 7.707184 6.350293 8.764371 7.592839 8.719456 37 H 6.542127 5.514588 7.633478 6.769557 7.737453 38 H 6.934644 5.331832 7.797821 6.407218 7.572430 39 H 8.812580 7.055132 9.703364 8.132255 9.405399 40 H 11.149426 10.262821 12.389801 11.594999 12.599704 41 H 11.223672 9.517513 12.161547 10.599228 11.882327 42 H 9.151780 8.583957 10.278342 9.774439 10.567577 43 H 2.916967 4.325222 4.253997 5.325393 5.300531 44 H 9.582606 8.226096 10.304280 9.050231 10.063738 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384796 3.251649 0.000000 34 H 10.016955 2.606219 1.778850 0.000000 35 H 8.269234 3.059450 4.266820 4.749617 0.000000 36 H 9.998138 2.496746 4.716832 4.526856 1.776020 37 H 9.044988 2.473780 4.854940 4.877592 1.774120 38 H 8.742504 4.034330 2.601248 3.460971 3.493048 39 H 10.555993 4.319699 4.530221 4.581098 3.546428 40 H 13.958614 4.494194 6.149632 4.650787 6.437661 41 H 13.028853 5.806658 6.602041 6.115929 5.556293 42 H 11.842572 4.914953 3.580113 2.546624 6.846561 43 H 6.634818 5.143026 4.667070 5.398034 5.927127 44 H 11.047500 6.969086 4.766396 5.189974 7.122486 45 H 4.580812 6.844863 5.865862 7.050669 6.737480 46 H 4.596481 5.573978 4.588188 6.089775 3.781750 47 H 2.676233 8.956401 7.684952 9.113114 8.222550 48 H 2.676185 8.049025 6.780364 8.413803 6.059061 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990471 4.822311 0.000000 39 H 3.172062 4.712608 2.411790 0.000000 40 H 4.930483 6.132244 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300607 42 H 6.420139 7.187043 4.508410 5.357728 4.702287 43 H 6.815460 5.592498 6.667494 8.347236 9.355081 44 H 7.266483 8.339001 3.662842 4.660632 7.154875 45 H 8.032694 6.783845 7.431891 9.306704 11.177763 46 H 5.499942 4.866905 4.470394 6.054658 9.518174 47 H 9.758754 8.563468 8.810102 10.753464 13.285546 48 H 7.825639 7.159787 6.524749 8.119451 11.945102 41 42 43 44 45 41 H 0.000000 42 H 6.242883 0.000000 43 H 10.485526 7.610377 0.000000 44 H 5.806686 4.167878 9.291133 0.000000 45 H 11.654244 9.146114 2.249349 10.006682 0.000000 46 H 8.509540 8.080226 4.798976 7.538769 4.298494 47 H 13.206998 11.060129 4.700283 11.197264 2.451451 48 H 10.551832 10.217306 6.348167 9.072654 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741424 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2524281283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2315 1854. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3358 1635. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000451 -0.000003136 -0.000002090 2 9 0.000000301 -0.000002310 -0.000000768 3 9 -0.000000173 0.000001429 -0.000000236 4 8 -0.000000211 0.000001499 0.000000612 5 7 0.000000007 -0.000000937 0.000002876 6 7 0.000000081 -0.000000235 -0.000001365 7 7 -0.000000195 0.000000331 0.000003847 8 7 -0.000000118 -0.000001069 0.000005279 9 7 -0.000000289 0.000002398 -0.000000004 10 6 -0.000000033 0.000000083 0.000000090 11 6 0.000000105 -0.000000379 -0.000001688 12 6 0.000000100 -0.000001326 0.000001324 13 6 -0.000000067 0.000000415 -0.000000008 14 6 -0.000000031 0.000001097 -0.000002854 15 6 0.000000169 -0.000001072 -0.000001654 16 6 0.000000132 -0.000000756 -0.000000470 17 6 -0.000000216 0.000001996 0.000000375 18 6 0.000000212 -0.000001214 -0.000001453 19 6 0.000000073 -0.000000474 -0.000000506 20 6 -0.000000281 0.000002362 0.000000249 21 6 0.000000134 -0.000001981 0.000003856 22 6 0.000000400 -0.000002809 -0.000001835 23 6 -0.000000130 0.000001100 -0.000000130 24 6 0.000000092 -0.000000447 -0.000001156 25 6 -0.000000151 0.000000223 0.000005056 26 6 0.000000217 -0.000001358 -0.000001259 27 6 -0.000000127 0.000001207 -0.000000730 28 6 0.000000108 -0.000000638 -0.000000965 29 6 -0.000000232 0.000001959 -0.000000450 30 6 -0.000000096 0.000001032 -0.000000542 31 6 -0.000000174 0.000001815 -0.000000266 32 1 0.000000238 -0.000001345 -0.000002134 33 1 0.000000117 -0.000001502 0.000001434 34 1 0.000000273 -0.000002498 0.000000869 35 1 -0.000000160 0.000002069 -0.000002439 36 1 -0.000000079 0.000001578 -0.000002912 37 1 0.000000065 0.000000720 -0.000004101 38 1 -0.000000238 0.000001535 0.000001793 39 1 -0.000000380 0.000002952 0.000000644 40 1 0.000000201 -0.000001441 -0.000000840 41 1 -0.000000447 0.000003582 0.000000518 42 1 0.000000228 -0.000003018 0.000003423 43 1 0.000000510 -0.000003813 -0.000002022 44 1 -0.000000369 0.000001214 0.000006063 45 1 0.000000369 -0.000002661 -0.000001597 46 1 -0.000000209 0.000001926 -0.000000648 47 1 0.000000200 -0.000001357 -0.000001068 48 1 -0.000000380 0.000003254 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006063 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000016 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= -2.91D-11 DEPred=-6.22D-12 R= 4.68D+00 Trust test= 4.68D+00 RLast= 3.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-4.51181730D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.94323 0.05677 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 -0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 -0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 -0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 -0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 -0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 -0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 -0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 -0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 -0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 0.00000 -0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 -0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 0.00000 -0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 0.00000 -0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 0.00000 0.00000 3.14047 D5 -2.80481 -0.00000 -0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 -0.00000 0.00000 0.00000 -0.72556 D7 1.39687 0.00000 -0.00000 0.00000 0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 -0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 -0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 -0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 -0.00000 -0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99463 -0.00000 -0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 -0.00000 -0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00000 -0.00000 -0.00000 1.22423 D36 1.17167 -0.00000 -0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 -0.00000 -0.00000 -0.00000 -2.94039 D38 -0.89264 -0.00000 -0.00000 -0.00000 -0.00000 -0.89265 D39 1.15748 -0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 -0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 -0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 -0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 -0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 -0.00000 -0.00001 -0.00001 1.92718 D64 -1.24574 -0.00000 -0.00000 -0.00001 -0.00001 -1.24575 D65 -2.17266 -0.00000 -0.00000 -0.00001 -0.00001 -2.17267 D66 0.93760 -0.00000 -0.00000 -0.00001 -0.00001 0.93759 D67 -0.11051 -0.00000 -0.00000 -0.00001 -0.00001 -0.11052 D68 2.99974 -0.00000 -0.00000 -0.00001 -0.00001 2.99973 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 -0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12052 0.00000 0.00000 0.00000 0.00000 -3.12051 D90 0.02140 0.00000 0.00000 0.00000 0.00000 0.02140 D91 0.01996 0.00000 0.00000 0.00000 0.00000 0.01996 D92 -3.12131 -0.00000 0.00000 -0.00000 -0.00000 -3.12131 D93 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 0.00000 -0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 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 0.000016 0.000004 NO Predicted change in Energy=-1.645348D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713778 2.562430 2 9 0 -3.569249 -1.143962 1.731349 3 9 0 -7.010170 -1.112398 -1.439004 4 8 0 -0.873666 0.291273 -1.258014 5 7 0 -2.131471 2.040657 0.731694 6 7 0 1.550472 -1.017444 0.229473 7 7 0 -1.824199 2.743507 -0.380960 8 7 0 -3.485745 3.761322 0.752643 9 7 0 8.661938 0.927542 -1.671014 10 6 0 -1.561457 -0.209437 -0.138599 11 6 0 -0.886585 -1.561869 0.255937 12 6 0 -1.438703 0.801553 1.026237 13 6 0 -3.038260 -0.457414 -0.476343 14 6 0 -0.805190 -2.513041 -0.941179 15 6 0 0.478583 -1.382892 0.865908 16 6 0 -3.968997 -0.908063 0.461429 17 6 0 -3.519364 -0.241668 -1.770112 18 6 0 2.652346 -0.968153 1.054880 19 6 0 -5.304111 -1.135612 0.170106 20 6 0 -4.850928 -0.455914 -2.113848 21 6 0 -3.122967 2.659230 1.391455 22 6 0 2.404350 -1.315406 2.360722 23 6 0 -5.722297 -0.899865 -1.131296 24 6 0 3.949166 -0.565485 0.491104 25 6 0 -2.666648 3.762964 -0.324940 26 6 0 5.113460 -0.519695 1.274024 27 6 0 4.034987 -0.215415 -0.865040 28 6 0 6.325595 -0.136990 0.724152 29 6 0 5.242171 0.168906 -1.426832 30 6 0 6.397475 0.210530 -0.633513 31 6 0 7.645520 0.605701 -1.205354 32 1 0 -1.526742 -2.011916 1.020660 33 1 0 -0.380799 1.026756 1.183421 34 1 0 -1.859965 0.400832 1.948007 35 1 0 -0.152248 -2.099658 -1.711245 36 1 0 -1.796757 -2.677393 -1.370568 37 1 0 -0.403614 -3.479052 -0.624237 38 1 0 -1.072805 1.246463 -1.314447 39 1 0 -2.815688 0.097140 -2.521984 40 1 0 -5.988983 -1.484021 0.933918 41 1 0 -5.210747 -0.284932 -3.122158 42 1 0 -3.536298 2.282151 2.316573 43 1 0 3.087458 -1.360511 3.196793 44 1 0 -2.681041 4.529536 -1.087691 45 1 0 5.079876 -0.785952 2.325172 46 1 0 3.137076 -0.249143 -1.471459 47 1 0 7.218675 -0.105761 1.339022 48 1 0 5.296498 0.437592 -2.476494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610602 4.273448 6.297597 0.000000 5 N 5.075403 3.634324 6.201241 2.932806 0.000000 6 N 2.562361 5.336964 8.722237 3.130784 4.812578 7 N 5.930083 4.755993 6.548416 2.772397 1.351449 8 N 7.155942 5.002665 6.401409 4.786119 2.189792 9 N 9.352613 12.863481 15.806016 9.565728 11.113491 10 C 3.861221 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392980 3.841130 12 C 3.672110 2.970090 6.386068 2.407791 1.449849 13 C 5.017565 2.372172 4.139056 2.420126 2.919243 14 C 3.916354 4.081275 6.380549 2.822985 5.029283 15 C 1.749924 4.146206 7.840102 3.023648 4.307096 16 C 5.229515 1.352089 3.591953 3.738444 3.484895 17 C 6.259355 3.616193 3.612967 2.746995 3.659820 18 C 2.537978 6.260732 9.980204 4.400953 5.660590 19 C 6.536792 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958773 3.844341 6.111220 4.205503 1.342007 22 C 1.711966 6.009109 10.154423 5.140239 5.872866 23 C 7.497864 3.590255 1.341071 4.994406 5.001143 24 C 3.979085 7.641951 11.141431 5.201266 6.619970 25 C 7.072221 5.396381 6.623931 4.017219 2.090271 26 C 4.702262 8.717126 12.437613 6.550921 7.703151 27 C 4.977247 8.088748 11.096373 4.950357 6.757560 28 C 6.077374 9.996819 13.545231 7.479422 8.732936 29 C 6.294724 9.451924 12.319162 6.119390 7.907798 30 C 6.767011 10.332610 13.496811 7.298357 8.829274 31 C 8.191564 11.724189 14.757903 8.525150 10.069796 32 H 2.767125 2.330292 6.076764 3.305078 4.107620 33 H 3.270262 3.895954 7.443229 2.597010 2.072897 34 H 3.416078 2.314083 6.347150 3.356093 2.059650 35 H 4.385227 4.943754 6.933966 2.538190 5.198795 36 H 4.784492 3.887806 5.443673 3.110907 5.176054 37 H 3.821735 4.585050 7.064806 3.852009 5.940642 38 H 5.207860 4.606869 6.389996 0.977358 2.436844 39 H 6.469663 4.494334 4.497723 2.325243 3.851211 40 H 6.938363 2.570340 2.609920 5.841463 5.229211 41 H 8.360995 5.195092 2.599159 4.755767 5.453667 42 H 5.866373 3.475891 6.139634 4.881688 2.131596 43 H 2.446067 6.819543 11.113696 6.185806 6.699393 44 H 8.005352 6.397224 7.120126 4.610693 3.131567 45 H 4.432917 8.676875 12.666681 7.031665 7.907744 46 H 4.909960 7.485551 10.183951 4.052612 6.152613 47 H 6.775319 10.844865 14.532404 8.508127 9.612553 48 H 7.118627 9.940259 12.447206 6.291028 8.248455 6 7 8 9 10 6 N 0.000000 7 N 5.089773 0.000000 8 N 6.962313 2.254271 0.000000 9 N 7.613656 10.720122 12.707109 0.000000 10 C 3.236117 2.974499 4.501569 10.399942 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588698 2.428991 3.609082 10.455333 1.547260 13 C 4.676353 3.424754 4.416830 11.842296 1.535094 14 C 3.025951 5.383634 7.030081 10.099345 2.553951 15 C 1.299056 4.887192 6.495511 8.873633 2.558866 16 C 5.525424 4.317840 4.703350 12.940528 2.577666 17 C 5.504853 3.703322 4.731738 12.237687 2.548779 18 C 1.377625 5.989783 7.754704 6.865810 4.444791 19 C 6.855859 5.240327 5.256022 14.237164 3.867889 20 C 6.839912 4.732894 5.278785 13.590718 3.844864 21 C 6.058809 2.198944 1.324499 12.298839 3.606747 22 C 2.315191 6.470875 7.940548 7.774517 4.816368 23 C 7.399911 5.388166 5.502550 14.509891 4.332982 24 C 2.454883 6.711309 8.606252 5.395748 5.557901 25 C 6.398733 1.323689 1.353553 11.755356 4.127486 26 C 3.746161 7.843377 9.620045 4.833160 6.829808 27 C 2.830905 6.581763 8.659835 4.833696 5.643397 28 C 4.880749 8.714223 10.557464 3.511202 7.934430 29 C 4.216564 7.593155 9.686696 3.511404 6.934842 30 C 5.074062 8.606723 10.592809 2.591969 7.985356 31 C 6.468612 9.742967 11.734426 1.163411 9.304345 32 H 3.329294 4.966595 6.102442 10.940508 2.143366 33 H 2.969610 2.734580 4.159821 9.483076 2.160987 34 H 4.073813 3.303558 3.919815 11.139353 2.194416 35 H 2.799434 5.293517 7.178720 9.319626 2.834081 36 H 4.064419 5.510556 6.986971 11.066622 2.768379 37 H 3.256806 6.387291 7.988639 10.134004 3.502403 38 H 3.793487 1.917584 4.052117 9.746490 1.934177 39 H 5.279789 3.545460 4.959676 11.539047 2.710647 40 H 7.586654 6.078348 5.814868 15.074839 4.730523 41 H 7.581827 5.306064 5.861902 14.000975 4.714302 42 H 6.412374 3.228129 2.153226 12.904757 4.016949 43 H 3.359316 7.332642 8.684125 7.746325 5.836284 44 H 7.099973 2.103223 2.150471 11.915444 4.961059 45 H 4.111233 8.212581 9.824480 5.633536 7.107028 46 H 2.449647 5.895709 8.055570 5.652301 4.884086 47 H 5.847289 9.635883 11.396613 3.494429 8.904203 48 H 4.844801 7.772569 9.929869 3.495001 7.274334 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070550 0.000000 15 C 1.505916 2.910926 3.876382 2.488147 0.000000 16 C 3.157681 3.105508 1.395984 3.814831 4.491106 17 C 3.574819 3.638272 1.397084 3.634969 4.922862 18 C 3.676253 4.457506 5.915107 4.280827 2.221027 19 C 4.438874 4.407601 2.451923 4.834517 5.829652 20 C 4.749214 4.804648 2.442783 4.687741 6.175915 21 C 4.910039 2.533987 3.634462 6.129082 5.439311 22 C 3.914219 4.586003 6.197346 4.757943 2.438770 23 C 5.074128 5.089101 2.797996 5.178457 6.532462 24 C 4.942932 5.584290 7.054911 5.333696 3.585189 25 C 5.644457 3.479006 4.239411 6.575181 6.147392 26 C 6.174396 6.688642 8.337758 6.626535 4.732203 27 C 5.224117 5.879833 7.088052 5.358376 4.123977 28 C 7.366482 7.826650 9.445933 7.698509 5.979960 29 C 6.587029 7.145059 8.358304 6.633195 5.509673 30 C 7.549176 8.031797 9.460653 7.706548 6.310352 31 C 8.923595 9.356360 10.761266 9.011706 7.720726 32 H 1.094141 2.814851 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150205 2.577936 34 H 2.768170 1.089816 2.828858 4.236815 3.133914 35 H 2.167550 4.191157 3.542741 1.090972 2.748348 36 H 2.172171 4.239804 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787455 3.751567 39 H 3.767041 3.870679 2.131130 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607725 6.468714 41 H 5.633869 5.711213 3.427796 5.397228 7.034108 42 H 5.103302 2.873507 3.943810 6.408257 5.626388 43 H 4.947948 5.465525 7.199440 5.796882 3.498535 44 H 6.490811 4.462057 5.036966 7.289593 6.982591 45 H 6.362581 6.833687 8.594217 6.948805 4.863917 46 H 4.571323 5.317913 6.258467 4.576887 3.717022 47 H 8.305935 8.710410 10.422281 8.681977 6.876317 48 H 7.049436 7.600298 8.617995 6.949390 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648155 6.826299 0.000000 19 C 1.385344 2.783685 8.007251 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782366 4.309041 6.828281 4.544216 4.997711 22 C 6.662792 7.301170 1.373794 8.015703 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925626 7.810051 1.470282 9.276380 9.178205 25 C 4.912533 4.341972 7.251142 5.585456 5.076436 26 C 9.127002 9.158040 2.511219 10.493987 10.524769 27 C 8.142668 7.608420 2.482822 9.441241 8.976461 28 C 10.326771 10.156551 3.780605 11.685644 11.535625 29 C 9.464196 8.777864 3.762844 10.745978 10.135731 30 C 10.483983 9.991999 4.273870 11.806143 11.364951 31 C 11.830750 11.211227 5.702409 13.138379 12.574324 32 H 2.737853 3.859109 4.307596 3.969870 4.826644 33 H 4.140044 4.492532 3.632651 5.471896 5.749117 34 H 2.893292 4.121992 4.799244 4.169380 5.116497 35 H 4.550602 3.846175 4.098475 5.568712 4.994154 36 H 3.347442 3.009945 5.347785 4.129443 3.849078 37 H 4.527760 4.636980 4.296852 5.489769 5.580046 38 H 4.022890 2.899623 4.939127 5.077611 4.220349 39 H 3.352806 1.084095 6.620286 3.867722 2.148173 40 H 2.152978 3.867071 8.657558 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715677 4.803222 7.103214 4.406085 5.371580 43 H 7.581588 8.340986 2.220599 8.923555 9.593705 44 H 5.798800 4.892123 7.953629 6.368394 5.533183 45 H 9.239619 9.540153 2.745860 10.611021 10.882771 46 H 7.393680 6.663140 2.671016 8.644894 8.016460 47 H 11.250683 11.179922 4.655730 12.619316 12.558672 48 H 9.812827 8.870163 4.630147 11.038677 10.193141 21 22 23 24 25 21 C 0.000000 22 C 6.876659 0.000000 23 C 5.078183 8.854900 0.000000 24 C 7.824608 2.538564 9.812298 0.000000 25 C 2.091044 7.662744 5.632866 7.947981 0.000000 26 C 8.829387 3.025449 11.106022 1.403795 9.023743 27 C 8.036893 3.778160 9.784884 1.403225 7.812242 28 C 9.876207 4.409443 12.213778 2.425971 9.857519 29 C 9.171695 4.960038 11.020398 2.426864 8.756760 30 C 10.036705 5.219097 12.180708 2.803780 9.740295 31 C 11.265909 6.624003 13.452537 4.232337 10.820548 32 H 4.950255 4.211220 4.844610 5.688424 6.038150 33 H 3.198083 3.824763 6.131997 4.665098 3.871317 34 H 2.646750 4.615213 5.107987 6.066494 4.137748 35 H 6.410844 4.871566 5.727241 4.901595 6.527969 36 H 6.153628 5.781594 4.315869 6.398563 6.582420 37 H 7.009736 4.634221 5.932765 5.355329 7.593267 38 H 3.677088 5.671035 5.124261 5.635899 3.138828 39 H 4.687614 7.285938 3.372894 7.435121 4.276386 40 H 5.058647 8.515412 2.162745 9.990325 6.336677 41 H 5.779240 9.439998 2.145544 9.850807 5.539164 42 H 1.081145 6.945190 5.176062 8.214228 3.150664 43 H 7.614915 1.080595 9.826308 2.948789 8.471265 44 H 3.136799 8.480336 6.223306 8.509494 1.081494 45 H 8.945823 2.727641 11.342270 2.165852 9.366129 46 H 7.472820 4.044677 8.889749 2.147374 7.148057 47 H 10.705022 5.068021 13.198554 3.408812 10.745018 48 H 9.528069 5.902218 11.180886 3.410001 8.893761 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141344 8.078519 7.520930 8.394568 33 H 5.708467 5.023778 6.822093 6.258364 7.064876 34 H 7.066136 6.560751 8.294003 7.866617 8.653657 35 H 6.255861 4.668980 7.193447 5.858928 7.028325 36 H 7.707180 6.350286 8.764365 7.592831 8.719449 37 H 6.542117 5.514571 7.633465 6.769538 7.737436 38 H 6.934649 5.331847 7.797830 6.407236 7.572444 39 H 8.812578 7.055133 9.703364 8.132256 9.405400 40 H 11.149432 10.262825 12.389807 11.595004 12.599710 41 H 11.223671 9.517511 12.161546 10.599227 11.882326 42 H 9.151806 8.583988 10.278375 9.774477 10.567614 43 H 2.916967 4.325221 4.253997 5.325393 5.300531 44 H 9.582624 8.226127 10.304307 9.050271 10.063775 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384828 3.251646 0.000000 34 H 10.016981 2.606216 1.778850 0.000000 35 H 8.269225 3.059450 4.266825 4.749618 0.000000 36 H 9.998130 2.496746 4.716834 4.526854 1.776020 37 H 9.044969 2.473781 4.854942 4.877592 1.774120 38 H 8.742521 4.034329 2.601247 3.460971 3.493050 39 H 10.555995 4.319702 4.530221 4.581098 3.546425 40 H 13.958621 4.494195 6.149632 4.650788 6.437652 41 H 13.028852 5.806661 6.602041 6.115929 5.556286 42 H 11.842614 4.914948 3.580115 2.546624 6.846558 43 H 6.634818 5.143027 4.667067 5.398035 5.927130 44 H 11.047543 6.969085 4.766396 5.189974 7.122487 45 H 4.580813 6.844863 5.865874 7.050681 6.737478 46 H 4.596481 5.573977 4.588219 6.089798 3.781740 47 H 2.676233 8.956400 7.684973 9.113134 8.222546 48 H 2.676185 8.049024 6.780398 8.413830 6.059050 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990476 4.822313 0.000000 39 H 3.172068 4.712610 2.411790 0.000000 40 H 4.930472 6.132238 6.056360 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498499 4.300607 42 H 6.420131 7.187039 4.508409 5.357722 4.702281 43 H 6.815461 5.592501 6.667486 8.347232 9.355086 44 H 7.266485 8.339002 3.662842 4.660629 7.154875 45 H 8.032691 6.783839 7.431892 9.306702 11.177769 46 H 5.499935 4.866887 4.470412 6.054660 9.518178 47 H 9.758748 8.563455 8.810110 10.753463 13.285553 48 H 7.825629 7.159765 6.524772 8.119454 11.945107 41 42 43 44 45 41 H 0.000000 42 H 6.242875 0.000000 43 H 10.485524 7.610382 0.000000 44 H 5.806683 4.167879 9.291126 0.000000 45 H 11.654242 9.146135 2.249349 10.006692 0.000000 46 H 8.509538 8.080257 4.798976 7.538802 4.298494 47 H 13.206997 11.060162 4.700283 11.197290 2.451451 48 H 10.551831 10.217347 6.348166 9.072702 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741427 0.0622863 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2520121381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1009. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2658 659. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000513 -0.000003118 -0.000002185 2 9 0.000000294 -0.000002307 -0.000000773 3 9 -0.000000218 0.000001428 -0.000000243 4 8 -0.000000198 0.000001482 0.000000565 5 7 -0.000000102 -0.000000890 0.000002938 6 7 0.000000131 -0.000000207 -0.000001500 7 7 -0.000000247 0.000000207 0.000003922 8 7 -0.000000230 -0.000001010 0.000005386 9 7 -0.000000260 0.000002431 -0.000000017 10 6 -0.000000090 0.000000056 0.000000181 11 6 0.000000019 -0.000000320 -0.000001706 12 6 0.000000063 -0.000001262 0.000001325 13 6 -0.000000150 0.000000396 -0.000000083 14 6 -0.000000022 0.000001084 -0.000002883 15 6 0.000000091 -0.000001144 -0.000001510 16 6 0.000000127 -0.000000726 -0.000000546 17 6 -0.000000103 0.000001972 0.000000515 18 6 0.000000203 -0.000001218 -0.000001301 19 6 0.000000159 -0.000000466 -0.000000427 20 6 -0.000000306 0.000002365 0.000000207 21 6 0.000000358 -0.000002149 0.000003817 22 6 0.000000377 -0.000002855 -0.000001841 23 6 -0.000000126 0.000001112 -0.000000120 24 6 0.000000124 -0.000000458 -0.000001143 25 6 -0.000000061 0.000000283 0.000004930 26 6 0.000000255 -0.000001362 -0.000001262 27 6 -0.000000120 0.000001239 -0.000000816 28 6 0.000000093 -0.000000622 -0.000001005 29 6 -0.000000153 0.000001965 -0.000000416 30 6 -0.000000038 0.000001066 -0.000000573 31 6 -0.000000341 0.000001741 -0.000000192 32 1 0.000000276 -0.000001356 -0.000002141 33 1 0.000000105 -0.000001504 0.000001440 34 1 0.000000304 -0.000002483 0.000000829 35 1 -0.000000157 0.000002067 -0.000002439 36 1 -0.000000060 0.000001586 -0.000002900 37 1 0.000000063 0.000000723 -0.000004096 38 1 -0.000000225 0.000001535 0.000001788 39 1 -0.000000384 0.000002936 0.000000630 40 1 0.000000187 -0.000001432 -0.000000846 41 1 -0.000000462 0.000003583 0.000000490 42 1 0.000000238 -0.000002969 0.000003395 43 1 0.000000523 -0.000003821 -0.000002019 44 1 -0.000000385 0.000001243 0.000006042 45 1 0.000000377 -0.000002655 -0.000001584 46 1 -0.000000215 0.000001926 -0.000000644 47 1 0.000000175 -0.000001353 -0.000001064 48 1 -0.000000399 0.000003262 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006042 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000041 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 2.91D-11 DEPred=-1.65D-12 R=-1.77D+01 Trust test=-1.77D+01 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.33193270D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621606D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 -0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53602 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 -0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 0.00000 0.00000 0.00000 1.87694 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 -0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 -0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 -0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 -0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00001 -0.00001 3.14047 D5 -2.80481 0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11397 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00001 0.00001 -0.98121 D11 1.10597 0.00000 0.00000 0.00001 0.00001 1.10597 D12 -3.11945 0.00000 0.00000 0.00001 0.00001 -3.11945 D13 2.12778 0.00000 0.00000 0.00001 0.00001 2.12779 D14 -2.06823 0.00000 0.00000 0.00001 0.00001 -2.06822 D15 -0.01047 0.00000 0.00000 0.00001 0.00001 -0.01046 D16 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00001 0.00001 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00001 0.00001 -0.92452 D31 1.24660 0.00000 0.00000 0.00001 0.00001 1.24661 D32 -2.98885 0.00000 0.00000 0.00001 0.00001 -2.98884 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82350 0.00000 0.00000 0.00001 0.00001 -0.82349 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22425 D36 1.17167 0.00000 0.00000 0.00001 0.00001 1.17168 D37 -2.94039 0.00000 0.00000 0.00001 0.00001 -2.94037 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89263 D39 1.15748 0.00000 0.00000 -0.00000 -0.00000 1.15747 D40 -0.92716 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12352 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09942 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92718 0.00000 0.00000 0.00004 0.00004 1.92722 D64 -1.24575 0.00000 0.00000 0.00004 0.00004 -1.24571 D65 -2.17267 0.00000 0.00000 0.00004 0.00004 -2.17263 D66 0.93759 0.00000 0.00000 0.00004 0.00004 0.93762 D67 -0.11052 0.00000 0.00000 0.00004 0.00004 -0.11049 D68 2.99973 0.00000 0.00000 0.00004 0.00004 2.99977 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00001 0.00001 3.13868 D87 -3.14054 -0.00000 0.00000 -0.00001 -0.00001 -3.14055 D88 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12051 -0.00000 0.00000 0.00005 0.00005 -3.12047 D90 0.02140 0.00000 0.00000 0.00005 0.00005 0.02145 D91 0.01996 0.00000 0.00000 0.00006 0.00006 0.02002 D92 -3.12131 0.00000 0.00000 0.00006 0.00006 -3.12125 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00001 0.00001 -3.14101 D102 0.00199 0.00000 0.00000 0.00001 0.00001 0.00200 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 0.00001 0.00001 -3.13991 D105 3.14126 -0.00000 0.00000 -0.00001 -0.00001 3.14125 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D107 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 0.00000 0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D121 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000392 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-1.293054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751640 -1.713849 2.562422 2 9 0 -3.569241 -1.143923 1.731371 3 9 0 -7.010190 -1.112369 -1.438951 4 8 0 -0.873667 0.291222 -1.258044 5 7 0 -2.131425 2.040656 0.731650 6 7 0 1.550461 -1.017460 0.229479 7 7 0 -1.824157 2.743481 -0.381022 8 7 0 -3.485665 3.761349 0.752589 9 7 0 8.661894 0.927671 -1.670974 10 6 0 -1.561452 -0.209460 -0.138614 11 6 0 -0.886595 -1.561895 0.255938 12 6 0 -1.438673 0.801546 1.026206 13 6 0 -3.038263 -0.457424 -0.476339 14 6 0 -0.805208 -2.513079 -0.941169 15 6 0 0.478575 -1.382926 0.865908 16 6 0 -3.968997 -0.908042 0.461449 17 6 0 -3.519375 -0.241696 -1.770108 18 6 0 2.652336 -0.968184 1.054884 19 6 0 -5.304117 -1.135577 0.170144 20 6 0 -4.850946 -0.455929 -2.113827 21 6 0 -3.122898 2.659260 1.391415 22 6 0 2.404346 -1.315469 2.360718 23 6 0 -5.722312 -0.899849 -1.131259 24 6 0 3.949151 -0.565489 0.491115 25 6 0 -2.666586 3.762955 -0.325006 26 6 0 5.113459 -0.519766 1.274018 27 6 0 4.034951 -0.215320 -0.865005 28 6 0 6.325587 -0.137028 0.724152 29 6 0 5.242127 0.169035 -1.426790 30 6 0 6.397445 0.210593 -0.633488 31 6 0 7.645483 0.605800 -1.205320 32 1 0 -1.526757 -2.011927 1.020664 33 1 0 -0.380764 1.026736 1.183377 34 1 0 -1.859933 0.400846 1.947985 35 1 0 -0.152259 -2.099712 -1.711236 36 1 0 -1.796775 -2.677423 -1.370559 37 1 0 -0.403646 -3.479093 -0.624215 38 1 0 -1.072793 1.246414 -1.314490 39 1 0 -2.815701 0.097088 -2.521993 40 1 0 -5.988987 -1.483962 0.933968 41 1 0 -5.210772 -0.284962 -3.122138 42 1 0 -3.536222 2.282206 2.316546 43 1 0 3.087455 -1.360586 3.196787 44 1 0 -2.680976 4.529514 -1.087771 45 1 0 5.079893 -0.786106 2.325146 46 1 0 3.137028 -0.248996 -1.471410 47 1 0 7.218678 -0.105852 1.339009 48 1 0 5.296438 0.437800 -2.476433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753215 4.678896 0.000000 4 O 4.610628 4.273448 6.297596 0.000000 5 N 5.075441 3.634323 6.201244 2.932807 0.000000 6 N 2.562361 5.336948 8.722237 3.130778 4.812539 7 N 5.930125 4.755989 6.548415 2.772395 1.351449 8 N 7.155979 5.002668 6.401426 4.786122 2.189792 9 N 9.352613 12.863440 15.806006 9.565694 11.113373 10 C 3.861240 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090015 6.369705 2.392979 3.841130 12 C 3.672145 2.970089 6.386069 2.407791 1.449849 13 C 5.017573 2.372172 4.139056 2.420126 2.919246 14 C 3.916337 4.081291 6.380563 2.822977 5.029282 15 C 1.749923 4.146198 7.840101 3.023657 4.307091 16 C 5.229515 1.352089 3.591953 3.738443 3.484896 17 C 6.259362 3.616193 3.612967 2.746995 3.659826 18 C 2.537978 6.260714 9.980201 4.400958 5.660562 19 C 6.536787 2.333944 2.345295 4.868712 4.524348 20 C 7.405311 4.111162 2.355570 4.136344 4.661059 21 C 5.958808 3.844346 6.111235 4.205506 1.342006 22 C 1.711966 6.009097 10.154419 5.140259 5.872875 23 C 7.497861 3.590255 1.341071 4.994405 5.001147 24 C 3.979085 7.641927 11.141427 5.201258 6.619914 25 C 7.072262 5.396381 6.623939 4.017219 2.090271 26 C 4.702263 8.717111 12.437614 6.550932 7.703133 27 C 4.977246 8.088708 11.096362 4.950312 6.757434 28 C 6.077375 9.996797 13.545230 7.479423 8.732893 29 C 6.294723 9.451880 12.319149 6.119342 7.907660 30 C 6.767010 10.332575 13.496803 7.298332 8.829176 31 C 8.191563 11.724150 14.757894 8.525119 10.069686 32 H 2.767121 2.330295 6.076755 3.305077 4.107625 33 H 3.270307 3.895952 7.443229 2.597012 2.072897 34 H 3.416106 2.314080 6.347149 3.356093 2.059650 35 H 4.385211 4.943768 6.933990 2.538184 5.198792 36 H 4.784479 3.887831 5.443691 3.110891 5.176055 37 H 3.821705 4.585062 7.064815 3.852004 5.940642 38 H 5.207894 4.606868 6.389995 0.977358 2.436844 39 H 6.469674 4.494333 4.497723 2.325242 3.851218 40 H 6.938354 2.570340 2.609920 5.841463 5.229211 41 H 8.360998 5.195092 2.599160 4.755766 5.453673 42 H 5.866402 3.475901 6.139654 4.881692 2.131595 43 H 2.446068 6.819530 11.113691 6.185829 6.699407 44 H 8.005395 6.397223 7.120131 4.610692 3.131567 45 H 4.432920 8.676872 12.666688 7.031697 7.907775 46 H 4.909956 7.485502 10.183934 4.052535 6.152445 47 H 6.775321 10.844848 14.532406 8.508137 9.612534 48 H 7.118626 9.940207 12.447188 6.290958 8.248277 6 7 8 9 10 6 N 0.000000 7 N 5.089738 0.000000 8 N 6.962271 2.254271 0.000000 9 N 7.613654 10.720000 12.706949 0.000000 10 C 3.236102 2.974497 4.501573 10.399903 0.000000 11 C 2.497268 4.452078 5.944641 10.054082 1.562109 12 C 3.588660 2.428991 3.609082 10.455244 1.547260 13 C 4.676345 3.424753 4.416840 11.842267 1.535094 14 C 3.025966 5.383628 7.030086 10.099376 2.553950 15 C 1.299056 4.887191 6.495506 8.873631 2.558866 16 C 5.525414 4.317837 4.703359 12.940497 2.577666 17 C 5.504851 3.703323 4.731754 12.237669 2.548778 18 C 1.377625 5.989763 7.754671 6.865810 4.444784 19 C 6.855852 5.240324 5.256034 14.237140 3.867889 20 C 6.839913 4.732895 5.278804 13.590706 3.844864 21 C 6.058767 2.198944 1.324499 12.298697 3.606752 22 C 2.315191 6.470892 7.940553 7.774517 4.816375 23 C 7.399909 5.388165 5.502566 14.509875 4.332982 24 C 2.454882 6.711259 8.606183 5.395748 5.557883 25 C 6.398696 1.323689 1.353553 11.755208 4.127487 26 C 3.746160 7.843369 9.620019 4.833160 6.829806 27 C 2.830903 6.581632 8.659686 4.833696 5.643350 28 C 4.880747 8.714188 10.557406 3.511202 7.934419 29 C 4.216562 7.593008 9.686525 3.511404 6.934793 30 C 5.074060 8.606625 10.592684 2.591969 7.985324 31 C 6.468610 9.742854 11.734281 1.163411 9.304309 32 H 3.329296 4.966596 6.102450 10.940510 2.143366 33 H 2.969560 2.734582 4.159819 9.482974 2.160987 34 H 4.073775 3.303558 3.919816 11.139266 2.194416 35 H 2.799446 5.293509 7.178724 9.319654 2.834082 36 H 4.064430 5.510548 6.986980 11.066649 2.768377 37 H 3.256833 6.387286 7.988644 10.134065 3.502403 38 H 3.793472 1.917582 4.052119 9.746425 1.934177 39 H 5.279790 3.545464 4.959692 11.539032 2.710647 40 H 7.586646 6.078345 5.814877 15.074813 4.730523 41 H 7.581830 5.306067 5.861922 14.000971 4.714302 42 H 6.412331 3.228129 2.153225 12.904615 4.016955 43 H 3.359316 7.332667 8.684136 7.746327 5.836294 44 H 7.099939 2.103223 2.150471 11.915288 4.961059 45 H 4.111233 8.212626 9.824513 5.633536 7.107045 46 H 2.449644 5.895526 8.055377 5.652301 4.884017 47 H 5.847288 9.635874 11.396582 3.494429 8.904201 48 H 4.844800 7.772373 9.929647 3.495001 7.274269 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527006 2.530086 0.000000 14 C 1.531157 3.906224 3.070557 0.000000 15 C 1.505916 2.910920 3.876381 2.488147 0.000000 16 C 3.157683 3.105508 1.395984 3.814845 4.491102 17 C 3.574817 3.638274 1.397084 3.634972 4.922864 18 C 3.676253 4.457479 5.915102 4.280834 2.221027 19 C 4.438875 4.407601 2.451923 4.834533 5.829648 20 C 4.749213 4.804649 2.442783 4.687749 6.175916 21 C 4.910042 2.533987 3.634472 6.129089 5.439304 22 C 3.914220 4.586008 6.197348 4.757937 2.438770 23 C 5.074128 5.089102 2.797995 5.178470 6.532460 24 C 4.942932 5.584242 7.054899 5.333712 3.585188 25 C 5.644457 3.479007 4.239416 6.575180 6.147390 26 C 6.174396 6.688625 8.337757 6.626535 4.732203 27 C 5.224116 5.879732 7.088020 5.358417 4.123976 28 C 7.366481 7.826615 9.445926 7.698517 5.979959 29 C 6.587027 7.144953 8.358269 6.633237 5.509671 30 C 7.549174 8.031722 9.460631 7.706574 6.310350 31 C 8.923594 9.356276 10.761239 9.011735 7.720724 32 H 1.094140 2.814858 2.634796 2.149553 2.107356 33 H 2.795893 1.092971 3.466942 4.150197 2.577929 34 H 2.768170 1.089816 2.828858 4.236817 3.133903 35 H 2.167550 4.191152 3.542754 1.090972 2.748347 36 H 2.172171 4.239805 2.696167 1.092973 3.443070 37 H 2.164153 4.703089 4.011678 1.093112 2.718952 38 H 3.222967 2.410525 2.732880 3.787448 3.751574 39 H 3.767038 3.870682 2.131130 3.654320 4.951824 40 H 5.147835 5.092878 3.427757 5.607743 6.468709 41 H 5.633867 5.711215 3.427796 5.397233 7.034110 42 H 5.103307 2.873507 3.943824 6.408269 5.626379 43 H 4.947948 5.465535 7.199443 5.796874 3.498536 44 H 6.490811 4.462058 5.036969 7.289590 6.982591 45 H 6.362582 6.833710 8.594231 6.948789 4.863918 46 H 4.571321 5.317778 6.258420 4.576948 3.717019 47 H 8.305935 8.710393 10.422280 8.681976 6.876317 48 H 7.049434 7.600165 8.617948 6.949446 6.139877 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648145 6.826300 0.000000 19 C 1.385343 2.783685 8.007242 0.000000 20 C 2.759401 1.391805 8.161028 2.425656 0.000000 21 C 3.782375 4.309056 6.828245 4.544228 4.997727 22 C 6.662786 7.301176 1.373794 8.015695 8.567358 23 C 2.368734 2.386258 8.655554 1.387120 1.386285 24 C 7.925610 7.810048 1.470282 9.276368 9.178204 25 C 4.912536 4.341981 7.251117 5.585460 5.076446 26 C 9.126994 9.158048 2.511220 10.493981 10.524777 27 C 8.142636 7.608399 2.482821 9.441217 8.976447 28 C 10.326758 10.156553 3.780605 11.685634 11.535628 29 C 9.464161 8.777840 3.762843 10.745951 10.135715 30 C 10.483957 9.991986 4.273869 11.806124 11.364944 31 C 11.830721 11.211212 5.702408 13.138357 12.574314 32 H 2.737849 3.859100 4.307597 3.969864 4.826634 33 H 4.140043 4.492534 3.632618 5.471895 5.749119 34 H 2.893290 4.121993 4.799213 4.169379 5.116497 35 H 4.550619 3.846188 4.098479 5.568733 4.994173 36 H 3.347464 3.009943 5.347791 4.129467 3.849083 37 H 4.527770 4.636980 4.296867 5.489781 5.580049 38 H 4.022889 2.899624 4.939126 5.077609 4.220349 39 H 3.352806 1.084095 6.620292 3.867722 2.148174 40 H 2.152979 3.867071 8.657546 1.083442 3.411898 41 H 3.843479 2.165798 8.929880 3.401673 1.084156 42 H 3.715692 4.803239 7.103174 4.406103 5.371601 43 H 7.581582 8.340993 2.220599 8.923546 9.593708 44 H 5.798802 4.892130 7.953607 6.368397 5.533191 45 H 9.239623 9.540172 2.745861 10.611023 10.882787 46 H 7.393638 6.663105 2.671014 8.644863 8.016436 47 H 11.250675 11.179930 4.655730 12.619309 12.558680 48 H 9.812784 8.870127 4.630147 11.038643 10.193116 21 22 23 24 25 21 C 0.000000 22 C 6.876660 0.000000 23 C 5.078198 8.854897 0.000000 24 C 7.824541 2.538565 9.812293 0.000000 25 C 2.091044 7.662758 5.632873 7.947922 0.000000 26 C 8.829358 3.025451 11.106023 1.403794 9.023728 27 C 8.036756 3.778160 9.784868 1.403226 7.812097 28 C 9.876150 4.409445 12.213776 2.425970 9.857473 29 C 9.171540 4.960038 11.020380 2.426864 8.756593 30 C 10.036590 5.219098 12.180697 2.803779 9.740179 31 C 11.265778 6.624003 13.452523 4.232337 10.820413 32 H 4.950264 4.211219 4.844602 5.688425 6.038155 33 H 3.198080 3.824774 6.131998 4.665038 3.871317 34 H 2.646750 4.615210 5.107986 6.066444 4.137748 35 H 6.410847 4.871558 5.727263 4.901608 6.527967 36 H 6.153641 5.781589 4.315886 6.398576 6.582418 37 H 7.009742 4.634211 5.932773 5.355361 7.593266 38 H 3.677090 5.671058 5.124260 5.635879 3.138827 39 H 4.687628 7.285950 3.372894 7.435123 4.276397 40 H 5.058657 8.515400 2.162745 9.990310 6.336679 41 H 5.779257 9.440004 2.145544 9.850811 5.539175 42 H 1.081145 6.945183 5.176082 8.214157 3.150664 43 H 7.614921 1.080595 9.826304 2.948790 8.471286 44 H 3.136799 8.480354 6.223311 8.509438 1.081494 45 H 8.945847 2.727644 11.342279 2.165853 9.366173 46 H 7.472644 4.044675 8.889725 2.147374 7.147862 47 H 10.704989 5.068023 13.198555 3.408811 10.745001 48 H 9.527872 5.902218 11.180860 3.410001 8.893539 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141347 8.078519 7.520932 8.394570 33 H 5.708447 5.023655 6.822051 6.258237 7.064787 34 H 7.066113 6.560658 8.293963 7.866518 8.653583 35 H 6.255857 4.669022 7.193451 5.858970 7.028348 36 H 7.707179 6.350320 8.764371 7.592868 8.719471 37 H 6.542121 5.514647 7.633483 6.769617 7.737487 38 H 6.934658 5.331768 7.797821 6.407150 7.572394 39 H 8.812592 7.055113 9.703371 8.132234 9.405392 40 H 11.149422 10.262801 12.389794 11.594977 12.599688 41 H 11.223682 9.517504 12.161554 10.599217 11.882325 42 H 9.151770 8.583855 10.278312 9.774327 10.567499 43 H 2.916969 4.325221 4.254000 5.325393 5.300533 44 H 9.582614 8.225980 10.304264 9.050098 10.063657 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084726 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384730 3.251653 0.000000 34 H 10.016899 2.606224 1.778849 0.000000 35 H 8.269251 3.059450 4.266811 4.749616 0.000000 36 H 9.998155 2.496747 4.716829 4.526861 1.776020 37 H 9.045026 2.473779 4.854936 4.877593 1.774120 38 H 8.742462 4.034330 2.601250 3.460971 3.493043 39 H 10.555983 4.319692 4.530223 4.581099 3.546432 40 H 13.958596 4.494192 6.149631 4.650787 6.437674 41 H 13.028849 5.806650 6.602043 6.115930 5.556304 42 H 11.842482 4.914961 3.580111 2.546625 6.846565 43 H 6.634820 5.143025 4.667084 5.398036 5.927120 44 H 11.047402 6.969087 4.766397 5.189974 7.122483 45 H 4.580812 6.844862 5.865902 7.050694 6.737459 46 H 4.596482 5.573980 4.588055 6.089678 3.781808 47 H 2.676232 8.956400 7.684953 9.113110 8.222541 48 H 2.676185 8.049027 6.780241 8.413708 6.059108 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990463 4.822308 0.000000 39 H 3.172053 4.712604 2.411792 0.000000 40 H 4.930500 6.132252 6.056358 4.951074 0.000000 41 H 4.521866 6.288923 4.768183 2.498500 4.300607 42 H 6.420152 7.187050 4.508411 5.357738 4.702297 43 H 6.815455 5.592488 6.667514 8.347245 9.355072 44 H 7.266480 8.338999 3.662841 4.660638 7.154876 45 H 8.032676 6.783812 7.431933 9.306727 11.177767 46 H 5.499986 4.866994 4.470288 6.054624 9.518147 47 H 9.758747 8.563458 8.810118 10.753477 13.285543 48 H 7.825678 7.159868 6.524651 8.119418 11.945075 41 42 43 44 45 41 H 0.000000 42 H 6.242896 0.000000 43 H 10.485530 7.610378 0.000000 44 H 5.806694 4.167879 9.291152 0.000000 45 H 11.654262 9.146149 2.249354 10.006743 0.000000 46 H 8.509521 8.080091 4.798974 7.538602 4.298494 47 H 13.207010 11.060121 4.700287 11.197278 2.451451 48 H 10.551813 10.217160 6.348167 9.072466 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478873 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741415 0.0622869 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2533647900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1312 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 50. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3144 592. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000339 -0.000003211 -0.000001994 2 9 0.000000322 -0.000002330 -0.000000696 3 9 -0.000000072 0.000001450 -0.000000210 4 8 -0.000000200 0.000001525 0.000000643 5 7 0.000000104 -0.000001109 0.000002906 6 7 -0.000000091 -0.000000292 -0.000001144 7 7 -0.000000088 0.000000611 0.000003539 8 7 0.000000139 -0.000001254 0.000005183 9 7 -0.000000314 0.000002381 0.000000010 10 6 0.000000090 0.000000113 0.000000002 11 6 0.000000263 -0.000000462 -0.000001627 12 6 0.000000194 -0.000001503 0.000001268 13 6 0.000000103 0.000000473 0.000000075 14 6 -0.000000020 0.000001117 -0.000002833 15 6 0.000000362 -0.000000925 -0.000001876 16 6 0.000000100 -0.000000800 -0.000000307 17 6 -0.000000467 0.000002031 0.000000078 18 6 0.000000219 -0.000001204 -0.000001705 19 6 -0.000000097 -0.000000485 -0.000000618 20 6 -0.000000236 0.000002349 0.000000332 21 6 -0.000000270 -0.000001569 0.000003874 22 6 0.000000410 -0.000002750 -0.000001821 23 6 -0.000000138 0.000001101 -0.000000217 24 6 0.000000057 -0.000000443 -0.000001215 25 6 -0.000000323 0.000000171 0.000005247 26 6 0.000000177 -0.000001355 -0.000001258 27 6 -0.000000090 0.000001199 -0.000000667 28 6 0.000000126 -0.000000612 -0.000001036 29 6 -0.000000221 0.000001931 -0.000000379 30 6 -0.000000137 0.000001030 -0.000000588 31 6 -0.000000153 0.000001826 -0.000000279 32 1 0.000000185 -0.000001339 -0.000002110 33 1 0.000000158 -0.000001497 0.000001412 34 1 0.000000215 -0.000002524 0.000000933 35 1 -0.000000171 0.000002067 -0.000002426 36 1 -0.000000114 0.000001567 -0.000002933 37 1 0.000000058 0.000000720 -0.000004107 38 1 -0.000000282 0.000001526 0.000001853 39 1 -0.000000363 0.000002973 0.000000665 40 1 0.000000222 -0.000001447 -0.000000819 41 1 -0.000000420 0.000003573 0.000000582 42 1 0.000000221 -0.000003082 0.000003480 43 1 0.000000536 -0.000003800 -0.000001978 44 1 -0.000000345 0.000001136 0.000006126 45 1 0.000000353 -0.000002656 -0.000001578 46 1 -0.000000194 0.000001892 -0.000000649 47 1 0.000000220 -0.000001339 -0.000001052 48 1 -0.000000368 0.000003224 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006126 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000061 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= 1.09D-11 DEPred=-1.29D-11 R=-8.44D-01 Trust test=-8.44D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-6.46178500D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21823 0.78177 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 0.00000 2.55387 R8 2.73982 0.00000 -0.00000 -0.00000 -0.00000 2.73982 R9 2.53602 0.00000 0.00000 -0.00000 0.00000 2.53602 R10 2.45486 -0.00000 -0.00000 0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R24 2.63803 0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 -0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 -0.00000 0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 0.00000 1.79182 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 -0.00000 0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 0.00000 -0.00000 0.00000 -0.00000 1.89190 A23 1.87694 -0.00000 -0.00000 0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 -0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 0.00000 1.90526 A27 2.14809 0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 0.00000 -0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 0.00000 -0.00000 2.19322 A39 2.08305 0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04180 0.00000 -0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09188 0.00000 -0.00000 0.00000 0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 0.00000 -0.00000 0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 0.00000 -0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 -0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 0.00000 -0.00000 2.10215 A71 2.07100 0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 0.00000 0.00000 2.09139 A76 2.09843 0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 -0.00000 0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 -0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11397 -0.00000 -0.00000 0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 0.00000 -0.00000 -3.11945 D13 2.12779 -0.00000 -0.00001 0.00000 -0.00000 2.12778 D14 -2.06822 -0.00000 -0.00001 0.00000 -0.00000 -2.06822 D15 -0.01046 -0.00000 -0.00001 0.00000 -0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 -0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 -0.00000 0.00000 0.03299 D20 -0.00835 0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 0.00000 0.00000 0.00547 D23 -3.13711 -0.00000 -0.00001 0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D30 -0.92452 -0.00000 -0.00001 0.00001 -0.00001 -0.92453 D31 1.24661 -0.00000 -0.00001 0.00001 -0.00001 1.24660 D32 -2.98884 -0.00000 -0.00001 0.00001 -0.00001 -2.98884 D33 -2.99463 -0.00000 -0.00001 0.00001 -0.00000 -2.99463 D34 -0.82349 -0.00000 -0.00001 0.00001 -0.00000 -0.82350 D35 1.22425 -0.00000 -0.00001 0.00001 -0.00001 1.22424 D36 1.17168 -0.00000 -0.00001 0.00000 -0.00000 1.17167 D37 -2.94037 -0.00000 -0.00001 0.00000 -0.00000 -2.94038 D38 -0.89263 -0.00000 -0.00001 0.00000 -0.00001 -0.89264 D39 1.15747 -0.00000 0.00000 -0.00000 0.00000 1.15747 D40 -0.92716 -0.00000 0.00000 -0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 -0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 0.00000 -3.07503 D43 1.12352 0.00000 0.00000 -0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 -0.00000 0.00000 1.13004 D48 -3.09942 0.00000 -0.00000 0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 -0.00000 0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 0.00000 -0.00000 1.12354 D51 -2.01309 -0.00000 -0.00000 0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 -0.00000 0.00000 -0.00000 -0.98932 D53 2.15723 -0.00000 -0.00000 0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 0.00000 -0.00000 -3.06324 D57 -1.07252 0.00000 -0.00000 0.00000 -0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 -0.00000 0.00000 -0.00000 -1.02573 D63 1.92722 -0.00000 -0.00003 0.00001 -0.00002 1.92720 D64 -1.24571 -0.00000 -0.00003 0.00001 -0.00002 -1.24573 D65 -2.17263 -0.00000 -0.00003 0.00001 -0.00002 -2.17265 D66 0.93762 -0.00000 -0.00003 0.00001 -0.00002 0.93761 D67 -0.11049 -0.00000 -0.00003 0.00001 -0.00002 -0.11050 D68 2.99977 -0.00000 -0.00003 0.00001 -0.00002 2.99975 D69 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00495 0.00000 0.00000 -0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 0.00000 0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 0.00000 0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13868 0.00000 -0.00000 -0.00000 -0.00001 3.13867 D87 -3.14055 0.00000 0.00001 -0.00000 0.00001 -3.14054 D88 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12047 -0.00000 -0.00004 -0.00001 -0.00005 -3.12051 D90 0.02145 -0.00000 -0.00004 -0.00001 -0.00005 0.02140 D91 0.02002 -0.00000 -0.00004 -0.00001 -0.00005 0.01997 D92 -3.12125 -0.00000 -0.00005 -0.00001 -0.00005 -3.12131 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D102 0.00200 -0.00000 -0.00001 -0.00000 -0.00001 0.00199 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13991 0.00000 -0.00000 -0.00000 -0.00001 -3.13992 D105 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00063 0.00000 0.00000 -0.00000 0.00000 0.00063 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.268947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751641 -1.713821 2.562420 2 9 0 -3.569244 -1.143945 1.731359 3 9 0 -7.010183 -1.112377 -1.438973 4 8 0 -0.873668 0.291248 -1.258031 5 7 0 -2.131445 2.040654 0.731675 6 7 0 1.550466 -1.017454 0.229472 7 7 0 -1.824177 2.743493 -0.380988 8 7 0 -3.485700 3.761335 0.752625 9 7 0 8.661917 0.927608 -1.670989 10 6 0 -1.561455 -0.209449 -0.138608 11 6 0 -0.886590 -1.561884 0.255933 12 6 0 -1.438686 0.801546 1.026221 13 6 0 -3.038262 -0.457418 -0.476341 14 6 0 -0.805200 -2.513059 -0.941182 15 6 0 0.478579 -1.382913 0.865903 16 6 0 -3.968997 -0.908053 0.461439 17 6 0 -3.519371 -0.241678 -1.770109 18 6 0 2.652340 -0.968171 1.054879 19 6 0 -5.304115 -1.135592 0.170126 20 6 0 -4.850940 -0.455916 -2.113836 21 6 0 -3.122928 2.659243 1.391441 22 6 0 2.404347 -1.315443 2.360716 23 6 0 -5.722306 -0.899852 -1.131275 24 6 0 3.949158 -0.565487 0.491108 25 6 0 -2.666615 3.762960 -0.324966 26 6 0 5.113452 -0.519705 1.274027 27 6 0 4.034974 -0.215392 -0.865030 28 6 0 6.325585 -0.136983 0.724160 29 6 0 5.242155 0.168947 -1.426816 30 6 0 6.397461 0.210562 -0.633499 31 6 0 7.645502 0.605752 -1.205334 32 1 0 -1.526750 -2.011926 1.020656 33 1 0 -0.380779 1.026742 1.183398 34 1 0 -1.859946 0.400834 1.947996 35 1 0 -0.152254 -2.099683 -1.711247 36 1 0 -1.796767 -2.677405 -1.370572 37 1 0 -0.403632 -3.479073 -0.624236 38 1 0 -1.072800 1.246439 -1.314468 39 1 0 -2.815697 0.097118 -2.521988 40 1 0 -5.988985 -1.483990 0.933945 41 1 0 -5.210764 -0.284939 -3.122145 42 1 0 -3.536253 2.282176 2.316567 43 1 0 3.087455 -1.360557 3.196786 44 1 0 -2.681008 4.529527 -1.087722 45 1 0 5.079872 -0.785981 2.325171 46 1 0 3.137062 -0.249113 -1.471447 47 1 0 7.218665 -0.105760 1.339029 48 1 0 5.296479 0.437652 -2.476474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753216 4.678896 0.000000 4 O 4.610615 4.273448 6.297596 0.000000 5 N 5.075421 3.634323 6.201242 2.932807 0.000000 6 N 2.562361 5.336955 8.722238 3.130781 4.812557 7 N 5.930104 4.755990 6.548414 2.772396 1.351449 8 N 7.155959 5.002666 6.401418 4.786121 2.189792 9 N 9.352613 12.863460 15.806014 9.565713 11.113430 10 C 3.861230 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369706 2.392979 3.841130 12 C 3.672126 2.970090 6.386068 2.407791 1.449849 13 C 5.017568 2.372172 4.139056 2.420126 2.919244 14 C 3.916345 4.081285 6.380558 2.822980 5.029282 15 C 1.749924 4.146201 7.840102 3.023653 4.307093 16 C 5.229513 1.352089 3.591953 3.738443 3.484895 17 C 6.259358 3.616193 3.612967 2.746995 3.659823 18 C 2.537978 6.260721 9.980202 4.400956 5.660573 19 C 6.536788 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661056 21 C 5.958788 3.844344 6.111229 4.205505 1.342006 22 C 1.711966 6.009100 10.154420 5.140250 5.872868 23 C 7.497861 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641937 11.141430 5.201263 6.619938 25 C 7.072241 5.396381 6.623934 4.017220 2.090271 26 C 4.702262 8.717112 12.437611 6.550921 7.703124 27 C 4.977247 8.088732 11.096373 4.950344 6.757510 28 C 6.077374 9.996802 13.545229 7.479419 8.732899 29 C 6.294723 9.451905 12.319161 6.119374 7.907740 30 C 6.767010 10.332591 13.496809 7.298346 8.829222 31 C 8.191563 11.724169 14.757901 8.525136 10.069739 32 H 2.767123 2.330294 6.076759 3.305077 4.107623 33 H 3.270285 3.895953 7.443229 2.597011 2.072897 34 H 3.416090 2.314082 6.347150 3.356093 2.059650 35 H 4.385219 4.943763 6.933982 2.538187 5.198794 36 H 4.784486 3.887821 5.443685 3.110897 5.176054 37 H 3.821720 4.585057 7.064812 3.852006 5.940642 38 H 5.207877 4.606868 6.389995 0.977358 2.436844 39 H 6.469668 4.494333 4.497723 2.325242 3.851215 40 H 6.938356 2.570340 2.609920 5.841463 5.229210 41 H 8.360996 5.195092 2.599160 4.755766 5.453670 42 H 5.866385 3.475897 6.139646 4.881690 2.131596 43 H 2.446067 6.819534 11.113692 6.185818 6.699398 44 H 8.005373 6.397223 7.120127 4.610693 3.131567 45 H 4.432918 8.676863 12.666679 7.031671 7.907730 46 H 4.909959 7.485535 10.183951 4.052591 6.152557 47 H 6.775319 10.844848 14.532401 8.508125 9.612520 48 H 7.118627 9.940239 12.447206 6.291006 8.248387 6 7 8 9 10 6 N 0.000000 7 N 5.089754 0.000000 8 N 6.962290 2.254271 0.000000 9 N 7.613656 10.720061 12.707026 0.000000 10 C 3.236110 2.974498 4.501572 10.399924 0.000000 11 C 2.497268 4.452079 5.944640 10.054083 1.562109 12 C 3.588677 2.428991 3.609082 10.455286 1.547260 13 C 4.676349 3.424752 4.416836 11.842283 1.535094 14 C 3.025959 5.383630 7.030084 10.099362 2.553951 15 C 1.299056 4.887192 6.495508 8.873633 2.558866 16 C 5.525418 4.317837 4.703355 12.940513 2.577666 17 C 5.504853 3.703322 4.731748 12.237681 2.548778 18 C 1.377625 5.989771 7.754683 6.865810 4.444787 19 C 6.855855 5.240324 5.256028 14.237153 3.867889 20 C 6.839914 4.732893 5.278796 13.590716 3.844864 21 C 6.058785 2.198944 1.324499 12.298764 3.606750 22 C 2.315191 6.470882 7.940547 7.774517 4.816371 23 C 7.399911 5.388164 5.502559 14.509886 4.332982 24 C 2.454883 6.711282 8.606213 5.395748 5.557892 25 C 6.398713 1.323689 1.353553 11.755281 4.127486 26 C 3.746161 7.843356 9.620009 4.833160 6.829801 27 C 2.830905 6.581713 8.659775 4.833696 5.643380 28 C 4.880748 8.714190 10.557415 3.511202 7.934419 29 C 4.216564 7.593096 9.686624 3.511404 6.934823 30 C 5.074061 8.606673 10.592742 2.591969 7.985340 31 C 6.468611 9.742911 11.734350 1.163411 9.304327 32 H 3.329295 4.966596 6.102447 10.940509 2.143366 33 H 2.969582 2.734581 4.159820 9.483022 2.160987 34 H 4.073791 3.303558 3.919815 11.139306 2.194416 35 H 2.799440 5.293512 7.178723 9.319641 2.834082 36 H 4.064425 5.510551 6.986977 11.066636 2.768377 37 H 3.256821 6.387288 7.988642 10.134037 3.502403 38 H 3.793480 1.917583 4.052119 9.746459 1.934177 39 H 5.279790 3.545461 4.959686 11.539044 2.710647 40 H 7.586650 6.078345 5.814873 15.074827 4.730523 41 H 7.581830 5.306064 5.861913 14.000978 4.714302 42 H 6.412350 3.228129 2.153225 12.904681 4.016953 43 H 3.359316 7.332654 8.684127 7.746325 5.836289 44 H 7.099955 2.103223 2.150471 11.915366 4.961059 45 H 4.111233 8.212574 9.824460 5.633536 7.107026 46 H 2.449646 5.895650 8.055506 5.652301 4.884065 47 H 5.847288 9.635855 11.396567 3.494429 8.904194 48 H 4.844801 7.772497 9.929784 3.495001 7.274312 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906224 3.070554 0.000000 15 C 1.505916 2.910922 3.876381 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814840 4.491104 17 C 3.574818 3.638273 1.397084 3.634972 4.922863 18 C 3.676253 4.457489 5.915104 4.280832 2.221027 19 C 4.438875 4.407600 2.451923 4.834527 5.829650 20 C 4.749214 4.804648 2.442783 4.687746 6.175916 21 C 4.910041 2.533987 3.634468 6.129086 5.439307 22 C 3.914220 4.586003 6.197346 4.757941 2.438770 23 C 5.074129 5.089101 2.797995 5.178466 6.532461 24 C 4.942932 5.584263 7.054905 5.333705 3.585189 25 C 5.644457 3.479006 4.239414 6.575181 6.147391 26 C 6.174396 6.688619 8.337753 6.626542 4.732203 27 C 5.224117 5.879792 7.088042 5.358392 4.123977 28 C 7.366482 7.826620 9.445926 7.698519 5.979959 29 C 6.587029 7.145013 8.358293 6.633212 5.509673 30 C 7.549176 8.031757 9.460643 7.706562 6.310351 31 C 8.923595 9.356316 10.761254 9.011722 7.720726 32 H 1.094140 2.814855 2.634799 2.149553 2.107356 33 H 2.795894 1.092971 3.466942 4.150200 2.577932 34 H 2.768170 1.089816 2.828858 4.236816 3.133907 35 H 2.167550 4.191154 3.542749 1.090972 2.748347 36 H 2.172171 4.239805 2.696164 1.092973 3.443070 37 H 2.164153 4.703089 4.011677 1.093112 2.718952 38 H 3.222967 2.410525 2.732879 3.787450 3.751571 39 H 3.767039 3.870681 2.131130 3.654322 4.951823 40 H 5.147834 5.092878 3.427757 5.607737 6.468711 41 H 5.633868 5.711214 3.427796 5.397232 7.034109 42 H 5.103305 2.873507 3.943819 6.408265 5.626382 43 H 4.947948 5.465528 7.199440 5.796879 3.498536 44 H 6.490811 4.462057 5.036967 7.289591 6.982591 45 H 6.362582 6.833675 8.594215 6.948808 4.863917 46 H 4.571323 5.317867 6.258455 4.576906 3.717021 47 H 8.305936 8.710384 10.422274 8.681985 6.876317 48 H 7.049436 7.600246 8.617981 6.949411 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648149 6.826300 0.000000 19 C 1.385343 2.783685 8.007246 0.000000 20 C 2.759400 1.391805 8.161027 2.425656 0.000000 21 C 3.782371 4.309050 6.828259 4.544223 4.997720 22 C 6.662787 7.301173 1.373794 8.015697 8.567356 23 C 2.368734 2.386258 8.655555 1.387120 1.386285 24 C 7.925617 7.810051 1.470282 9.276373 9.178206 25 C 4.912534 4.341977 7.251127 5.585457 5.076440 26 C 9.126993 9.158041 2.511219 10.493980 10.524771 27 C 8.142657 7.608416 2.482822 9.441234 8.976460 28 C 10.326761 10.156550 3.780605 11.685636 11.535625 29 C 9.464183 8.777859 3.762844 10.745969 10.135730 30 C 10.483970 9.991995 4.273869 11.806134 11.364951 31 C 11.830736 11.211223 5.702409 13.138369 12.574322 32 H 2.737851 3.859104 4.307596 3.969867 4.826639 33 H 4.140044 4.492533 3.632630 5.471895 5.749118 34 H 2.893291 4.121992 4.799224 4.169379 5.116497 35 H 4.550613 3.846184 4.098477 5.568726 4.994167 36 H 3.347455 3.009944 5.347789 4.129458 3.849082 37 H 4.527766 4.636980 4.296862 5.489777 5.580048 38 H 4.022889 2.899623 4.939126 5.077610 4.220349 39 H 3.352806 1.084095 6.620290 3.867722 2.148174 40 H 2.152978 3.867071 8.657551 1.083442 3.411898 41 H 3.843479 2.165798 8.929878 3.401673 1.084156 42 H 3.715686 4.803233 7.103189 4.406096 5.371593 43 H 7.581583 8.340989 2.220599 8.923549 9.593706 44 H 5.798800 4.892127 7.953616 6.368394 5.533187 45 H 9.239612 9.540156 2.745860 10.611014 10.882773 46 H 7.393668 6.663135 2.671015 8.644887 8.016459 47 H 11.250672 11.179921 4.655730 12.619307 12.558672 48 H 9.812813 8.870156 4.630147 11.038667 10.193139 21 22 23 24 25 21 C 0.000000 22 C 6.876655 0.000000 23 C 5.078191 8.854898 0.000000 24 C 7.824569 2.538564 9.812296 0.000000 25 C 2.091044 7.662749 5.632868 7.947948 0.000000 26 C 8.829351 3.025450 11.106019 1.403794 9.023715 27 C 8.036837 3.778161 9.784881 1.403226 7.812186 28 C 9.876160 4.409444 12.213775 2.425971 9.857478 29 C 9.171628 4.960038 11.020395 2.426864 8.756692 30 C 10.036643 5.219097 12.180704 2.803779 9.740235 31 C 11.265840 6.624003 13.452533 4.232337 10.820479 32 H 4.950261 4.211219 4.844606 5.688425 6.038153 33 H 3.198081 3.824766 6.131997 4.665063 3.871317 34 H 2.646750 4.615207 5.107986 6.066464 4.137748 35 H 6.410847 4.871562 5.727255 4.901602 6.527968 36 H 6.153636 5.781592 4.315880 6.398571 6.582419 37 H 7.009740 4.634218 5.932771 5.355348 7.593267 38 H 3.677089 5.671047 5.124260 5.635889 3.138828 39 H 4.687623 7.285944 3.372894 7.435123 4.276392 40 H 5.058652 8.515404 2.162745 9.990317 6.336677 41 H 5.779250 9.440001 2.145544 9.850811 5.539169 42 H 1.081145 6.945181 5.176074 8.214187 3.150664 43 H 7.614914 1.080595 9.826305 2.948790 8.471274 44 H 3.136799 8.480344 6.223307 8.509464 1.081494 45 H 8.945800 2.727642 11.342268 2.165853 9.366117 46 H 7.472760 4.044677 8.889747 2.147374 7.147994 47 H 10.704977 5.068021 13.198550 3.408811 10.744982 48 H 9.527993 5.902218 11.180882 3.410001 8.893679 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520931 8.394569 33 H 5.708440 5.023727 6.822058 6.258308 7.064828 34 H 7.066110 6.560711 8.293970 7.866573 8.653617 35 H 6.255865 4.668995 7.193455 5.858944 7.028338 36 H 7.707185 6.350298 8.764374 7.592846 8.719461 37 H 6.542131 5.514601 7.633485 6.769571 7.737464 38 H 6.934644 5.331820 7.797817 6.407205 7.572420 39 H 8.812582 7.055131 9.703366 8.132253 9.405399 40 H 11.149422 10.262817 12.389797 11.594995 12.599699 41 H 11.223675 9.517514 12.161550 10.599229 11.882329 42 H 9.151766 8.583932 10.278324 9.774411 10.567551 43 H 2.916967 4.325222 4.253998 5.325393 5.300531 44 H 9.582599 8.226072 10.304268 9.050202 10.063715 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384775 3.251651 0.000000 34 H 10.016937 2.606221 1.778849 0.000000 35 H 8.269240 3.059450 4.266817 4.749617 0.000000 36 H 9.998143 2.496747 4.716830 4.526858 1.776020 37 H 9.045000 2.473780 4.854939 4.877593 1.774120 38 H 8.742493 4.034330 2.601249 3.460971 3.493046 39 H 10.555992 4.319696 4.530222 4.581098 3.546430 40 H 13.958609 4.494194 6.149632 4.650787 6.437666 41 H 13.028855 5.806655 6.602042 6.115930 5.556298 42 H 11.842543 4.914956 3.580112 2.546624 6.846563 43 H 6.634819 5.143026 4.667074 5.398032 5.927125 44 H 11.047472 6.969086 4.766397 5.189974 7.122486 45 H 4.580812 6.844863 5.865861 7.050664 6.737479 46 H 4.596481 5.573978 4.588161 6.089755 3.781760 47 H 2.676233 8.956401 7.684942 9.113104 8.222552 48 H 2.676185 8.049025 6.780335 8.413781 6.059070 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990467 4.822310 0.000000 39 H 3.172059 4.712607 2.411790 0.000000 40 H 4.930490 6.132247 6.056358 4.951074 0.000000 41 H 4.521867 6.288924 4.768182 2.498500 4.300607 42 H 6.420144 7.187046 4.508411 5.357732 4.702291 43 H 6.815459 5.592496 6.667501 8.347239 9.355076 44 H 7.266482 8.339001 3.662842 4.660634 7.154874 45 H 8.032693 6.783845 7.431896 9.306709 11.177760 46 H 5.499950 4.866921 4.470376 6.054656 9.518170 47 H 9.758756 8.563472 8.810101 10.753466 13.285542 48 H 7.825646 7.159804 6.524730 8.119448 11.945098 41 42 43 44 45 41 H 0.000000 42 H 6.242888 0.000000 43 H 10.485527 7.610374 0.000000 44 H 5.806688 4.167879 9.291139 0.000000 45 H 11.654247 9.146107 2.249350 10.006684 0.000000 46 H 8.509541 8.080199 4.798976 7.538739 4.298494 47 H 13.207001 11.060112 4.700284 11.197255 2.451451 48 H 10.551833 10.217273 6.348167 9.072616 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741422 0.0622866 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2527103276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1449 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3144 592. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000430 -0.000003158 -0.000002031 2 9 0.000000306 -0.000002310 -0.000000778 3 9 -0.000000123 0.000001440 -0.000000227 4 8 -0.000000194 0.000001524 0.000000624 5 7 0.000000160 -0.000001097 0.000002824 6 7 0.000000077 -0.000000217 -0.000001293 7 7 -0.000000197 0.000000419 0.000003738 8 7 0.000000050 -0.000001077 0.000005093 9 7 -0.000000302 0.000002414 0.000000006 10 6 0.000000022 0.000000109 0.000000002 11 6 0.000000173 -0.000000430 -0.000001660 12 6 0.000000110 -0.000001353 0.000001291 13 6 0.000000009 0.000000424 0.000000095 14 6 -0.000000037 0.000001093 -0.000002827 15 6 0.000000213 -0.000001037 -0.000001718 16 6 0.000000093 -0.000000794 -0.000000355 17 6 -0.000000335 0.000002012 0.000000207 18 6 0.000000229 -0.000001215 -0.000001494 19 6 0.000000032 -0.000000463 -0.000000561 20 6 -0.000000280 0.000002351 0.000000281 21 6 -0.000000043 -0.000001761 0.000003849 22 6 0.000000395 -0.000002786 -0.000001899 23 6 -0.000000127 0.000001101 -0.000000158 24 6 0.000000062 -0.000000460 -0.000001157 25 6 -0.000000316 0.000000243 0.000005250 26 6 0.000000194 -0.000001368 -0.000001283 27 6 -0.000000133 0.000001201 -0.000000665 28 6 0.000000115 -0.000000658 -0.000000968 29 6 -0.000000262 0.000001975 -0.000000459 30 6 -0.000000131 0.000001011 -0.000000503 31 6 -0.000000100 0.000001826 -0.000000307 32 1 0.000000204 -0.000001339 -0.000002127 33 1 0.000000152 -0.000001504 0.000001424 34 1 0.000000235 -0.000002527 0.000000928 35 1 -0.000000149 0.000002080 -0.000002450 36 1 -0.000000103 0.000001573 -0.000002925 37 1 0.000000064 0.000000720 -0.000004100 38 1 -0.000000263 0.000001519 0.000001822 39 1 -0.000000369 0.000002958 0.000000646 40 1 0.000000209 -0.000001437 -0.000000834 41 1 -0.000000428 0.000003575 0.000000550 42 1 0.000000207 -0.000003072 0.000003501 43 1 0.000000509 -0.000003810 -0.000002021 44 1 -0.000000350 0.000001146 0.000006114 45 1 0.000000361 -0.000002670 -0.000001604 46 1 -0.000000205 0.000001926 -0.000000653 47 1 0.000000211 -0.000001355 -0.000001073 48 1 -0.000000371 0.000003258 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006114 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000028 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -2.82D-11 DEPred=-3.27D-11 R= 8.62D-01 Trust test= 8.62D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.10001507D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70670 0.29330 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53602 0.00000 -0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 -0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 -0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 -0.00000 0.00000 0.00000 1.92018 A19 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 -0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 -0.00000 1.89620 A25 1.94532 0.00000 -0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 -0.00000 0.00000 0.00000 1.90527 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 -0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 0.00000 -0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 -0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 -0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 0.00000 -0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 0.00000 -0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 0.00000 -0.00001 -0.00001 2.12778 D14 -2.06822 -0.00000 0.00000 -0.00001 -0.00001 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00001 -0.00001 -0.01046 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 -0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24660 D32 -2.98884 -0.00000 0.00000 -0.00001 -0.00001 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00001 -0.00001 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82350 D35 1.22424 -0.00000 0.00000 -0.00001 -0.00001 1.22424 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00001 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94038 D38 -0.89264 0.00000 0.00000 -0.00001 -0.00001 -0.89264 D39 1.15747 -0.00000 -0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 -0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 0.00000 0.00000 1.13004 D48 -3.09943 0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98932 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92720 0.00000 0.00001 -0.00002 -0.00001 1.92719 D64 -1.24573 -0.00000 0.00001 -0.00002 -0.00001 -1.24574 D65 -2.17265 0.00000 0.00001 -0.00002 -0.00001 -2.17266 D66 0.93761 -0.00000 0.00001 -0.00002 -0.00001 0.93760 D67 -0.11050 0.00000 0.00001 -0.00001 -0.00001 -0.11051 D68 2.99975 -0.00000 0.00000 -0.00002 -0.00001 2.99974 D69 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 0.00000 -0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12051 0.00000 0.00001 0.00001 0.00002 -3.12049 D90 0.02140 0.00000 0.00001 0.00001 0.00002 0.02142 D91 0.01997 0.00000 0.00002 0.00001 0.00002 0.01999 D92 -3.12131 0.00000 0.00002 0.00001 0.00002 -3.12128 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00063 0.00000 -0.00000 0.00000 -0.00000 0.00063 D107 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.171038D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713787 2.562432 2 9 0 -3.569249 -1.143952 1.731354 3 9 0 -7.010172 -1.112396 -1.438995 4 8 0 -0.873666 0.291263 -1.258019 5 7 0 -2.131463 2.040658 0.731683 6 7 0 1.550470 -1.017446 0.229477 7 7 0 -1.824191 2.743502 -0.380975 8 7 0 -3.485732 3.761328 0.752626 9 7 0 8.661928 0.927568 -1.671008 10 6 0 -1.561455 -0.209440 -0.138601 11 6 0 -0.886587 -1.561873 0.255941 12 6 0 -1.438698 0.801554 1.026231 13 6 0 -3.038260 -0.457417 -0.476342 14 6 0 -0.805193 -2.513049 -0.941172 15 6 0 0.478582 -1.382896 0.865911 16 6 0 -3.968997 -0.908059 0.461433 17 6 0 -3.519364 -0.241675 -1.770112 18 6 0 2.652344 -0.968158 1.054882 19 6 0 -5.304112 -1.135606 0.170113 20 6 0 -4.850930 -0.455920 -2.113845 21 6 0 -3.122957 2.659237 1.391443 22 6 0 2.404350 -1.315415 2.360723 23 6 0 -5.722299 -0.899865 -1.131290 24 6 0 3.949164 -0.565486 0.491107 25 6 0 -2.666638 3.762962 -0.324958 26 6 0 5.113464 -0.519726 1.274018 27 6 0 4.034976 -0.215380 -0.865029 28 6 0 6.325598 -0.137015 0.724146 29 6 0 5.242158 0.168947 -1.426820 30 6 0 6.397469 0.210542 -0.633509 31 6 0 7.645512 0.605721 -1.205349 32 1 0 -1.526745 -2.011915 1.020665 33 1 0 -0.380793 1.026755 1.183413 34 1 0 -1.859961 0.400838 1.948003 35 1 0 -0.152250 -2.099671 -1.711239 36 1 0 -1.796760 -2.677401 -1.370561 37 1 0 -0.403619 -3.479060 -0.624226 38 1 0 -1.072802 1.246453 -1.314455 39 1 0 -2.815688 0.097127 -2.521986 40 1 0 -5.988983 -1.484009 0.933927 41 1 0 -5.210750 -0.284943 -3.122156 42 1 0 -3.536287 2.282164 2.316563 43 1 0 3.087458 -1.360520 3.196794 44 1 0 -2.681030 4.529531 -1.087712 45 1 0 5.079888 -0.786014 2.325159 46 1 0 3.137060 -0.249086 -1.471441 47 1 0 7.218683 -0.105810 1.339010 48 1 0 5.296479 0.437662 -2.476475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610607 4.273448 6.297596 0.000000 5 N 5.075411 3.634324 6.201241 2.932806 0.000000 6 N 2.562361 5.336962 8.722237 3.130782 4.812571 7 N 5.930092 4.755992 6.548416 2.772397 1.351449 8 N 7.155950 5.002665 6.401411 4.786119 2.189792 9 N 9.352614 12.863473 15.806012 9.565720 11.113469 10 C 3.861226 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672118 2.970090 6.386068 2.407791 1.449849 13 C 5.017567 2.372172 4.139056 2.420126 2.919243 14 C 3.916350 4.081277 6.380550 2.822985 5.029283 15 C 1.749924 4.146205 7.840102 3.023650 4.307096 16 C 5.229516 1.352089 3.591953 3.738444 3.484895 17 C 6.259357 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260730 9.980203 4.400954 5.660587 19 C 6.536792 2.333944 2.345295 4.868713 4.524347 20 C 7.405310 4.111162 2.355570 4.136345 4.661055 21 C 5.958781 3.844341 6.111222 4.205503 1.342007 22 C 1.711966 6.009108 10.154423 5.140243 5.872870 23 C 7.497864 3.590255 1.341071 4.994406 5.001144 24 C 3.979086 7.641948 11.141430 5.201264 6.619962 25 C 7.072230 5.396381 6.623933 4.017219 2.090271 26 C 4.702263 8.717128 12.437615 6.550927 7.703160 27 C 4.977247 8.088738 11.096368 4.950343 6.757527 28 C 6.077374 9.996819 13.545232 7.479425 8.732938 29 C 6.294724 9.451913 12.319155 6.119376 7.907764 30 C 6.767011 10.332604 13.496808 7.298351 8.829256 31 C 8.191564 11.724182 14.757900 8.525142 10.069776 32 H 2.767124 2.330292 6.076762 3.305078 4.107620 33 H 3.270272 3.895954 7.443229 2.597010 2.072897 34 H 3.416085 2.314082 6.347150 3.356093 2.059650 35 H 4.385224 4.943756 6.933969 2.538190 5.198795 36 H 4.784489 3.887809 5.443674 3.110905 5.176054 37 H 3.821728 4.585052 7.064806 3.852009 5.940642 38 H 5.207867 4.606868 6.389995 0.977358 2.436843 39 H 6.469665 4.494334 4.497723 2.325243 3.851213 40 H 6.938362 2.570340 2.609920 5.841463 5.229211 41 H 8.360996 5.195092 2.599159 4.755767 5.453668 42 H 5.866380 3.475892 6.139637 4.881688 2.131596 43 H 2.446067 6.819542 11.113696 6.185810 6.699397 44 H 8.005361 6.397224 7.120127 4.610693 3.131567 45 H 4.432918 8.676882 12.666686 7.031678 7.907770 46 H 4.909958 7.485536 10.183942 4.052585 6.152562 47 H 6.775320 10.844867 14.532407 8.508133 9.612565 48 H 7.118627 9.940244 12.447197 6.291006 8.248406 6 7 8 9 10 6 N 0.000000 7 N 5.089766 0.000000 8 N 6.962306 2.254271 0.000000 9 N 7.613656 10.720098 12.707079 0.000000 10 C 3.236114 2.974499 4.501570 10.399934 0.000000 11 C 2.497268 4.452080 5.944638 10.054083 1.562109 12 C 3.588691 2.428991 3.609082 10.455316 1.547260 13 C 4.676351 3.424754 4.416831 11.842289 1.535094 14 C 3.025954 5.383633 7.030082 10.099351 2.553951 15 C 1.299056 4.887192 6.495510 8.873633 2.558866 16 C 5.525422 4.317839 4.703351 12.940521 2.577666 17 C 5.504852 3.703322 4.731741 12.237681 2.548779 18 C 1.377625 5.989781 7.754700 6.865810 4.444791 19 C 6.855857 5.240326 5.256024 14.237158 3.867889 20 C 6.839912 4.732894 5.278788 13.590713 3.844864 21 C 6.058802 2.198944 1.324499 12.298813 3.606748 22 C 2.315191 6.470880 7.940552 7.774517 4.816370 23 C 7.399911 5.388166 5.502553 14.509886 4.332982 24 C 2.454883 6.711301 8.606242 5.395748 5.557898 25 C 6.398726 1.323689 1.353553 11.755327 4.127486 26 C 3.746160 7.843388 9.620055 4.833160 6.829811 27 C 2.830905 6.581728 8.659796 4.833696 5.643384 28 C 4.880748 8.714227 10.557466 3.511202 7.934431 29 C 4.216564 7.593117 9.686653 3.511404 6.934828 30 C 5.074061 8.606705 10.592786 2.591969 7.985349 31 C 6.468611 9.742946 11.734399 1.163411 9.304337 32 H 3.329294 4.966595 6.102443 10.940508 2.143366 33 H 2.969601 2.734580 4.159821 9.483057 2.160987 34 H 4.073806 3.303558 3.919815 11.139337 2.194416 35 H 2.799436 5.293516 7.178721 9.319631 2.834082 36 H 4.064421 5.510556 6.986972 11.066627 2.768379 37 H 3.256811 6.387291 7.988640 10.134016 3.502404 38 H 3.793484 1.917584 4.052117 9.746476 1.934177 39 H 5.279788 3.545461 4.959679 11.539041 2.710647 40 H 7.586652 6.078348 5.814869 15.074833 4.730523 41 H 7.581827 5.306065 5.861905 14.000971 4.714302 42 H 6.412367 3.228129 2.153226 12.904732 4.016950 43 H 3.359316 7.332648 8.684130 7.746326 5.836287 44 H 7.099967 2.103223 2.150471 11.915414 4.961059 45 H 4.111233 8.212610 9.824511 5.633536 7.107038 46 H 2.449646 5.895652 8.055512 5.652301 4.884064 47 H 5.847288 9.635897 11.396627 3.494429 8.904207 48 H 4.844801 7.772514 9.929808 3.495001 7.274315 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070551 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814832 4.491106 17 C 3.574819 3.638273 1.397084 3.634970 4.922862 18 C 3.676253 4.457503 5.915107 4.280828 2.221027 19 C 4.438874 4.407601 2.451923 4.834519 5.829651 20 C 4.749214 4.804648 2.442783 4.687742 6.175915 21 C 4.910039 2.533987 3.634463 6.129083 5.439311 22 C 3.914219 4.586005 6.197347 4.757942 2.438770 23 C 5.074128 5.089101 2.797996 5.178458 6.532461 24 C 4.942932 5.584283 7.054909 5.333698 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174396 6.688648 8.337761 6.626531 4.732203 27 C 5.224117 5.879807 7.088042 5.358388 4.123977 28 C 7.366481 7.826651 9.445934 7.698507 5.979959 29 C 6.587028 7.145033 8.358294 6.633206 5.509673 30 C 7.549175 8.031784 9.460648 7.706553 6.310351 31 C 8.923595 9.356344 10.761260 9.011711 7.720726 32 H 1.094141 2.814851 2.634801 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150203 2.577935 34 H 2.768170 1.089816 2.828858 4.236815 3.133913 35 H 2.167550 4.191156 3.542742 1.090972 2.748348 36 H 2.172171 4.239805 2.696161 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787454 3.751568 39 H 3.767041 3.870680 2.131131 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607727 6.468713 41 H 5.633868 5.711213 3.427796 5.397228 7.034108 42 H 5.103302 2.873507 3.943812 6.408259 5.626387 43 H 4.947948 5.465528 7.199441 5.796880 3.498535 44 H 6.490811 4.462057 5.036966 7.289593 6.982591 45 H 6.362581 6.833707 8.594226 6.948795 4.863917 46 H 4.571322 5.317873 6.258451 4.576907 3.717021 47 H 8.305935 8.710419 10.422285 8.681971 6.876317 48 H 7.049435 7.600262 8.617980 6.949407 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648154 6.826299 0.000000 19 C 1.385344 2.783685 8.007250 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782367 4.309043 6.828277 4.544218 4.997713 22 C 6.662792 7.301171 1.373794 8.015702 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925624 7.810050 1.470282 9.276378 9.178204 25 C 4.912533 4.341973 7.251140 5.585457 5.076438 26 C 9.127004 9.158044 2.511219 10.493989 10.524773 27 C 8.142658 7.608412 2.482821 9.441234 8.976454 28 C 10.326772 10.156553 3.780606 11.685645 11.535626 29 C 9.464186 8.777855 3.762843 10.745970 10.135724 30 C 10.483978 9.991995 4.273869 11.806139 11.364948 31 C 11.830744 11.211223 5.702409 13.138374 12.574320 32 H 2.737852 3.859108 4.307596 3.969869 4.826643 33 H 4.140044 4.492533 3.632647 5.471896 5.749118 34 H 2.893291 4.121992 4.799241 4.169380 5.116497 35 H 4.550604 3.846176 4.098475 5.568715 4.994156 36 H 3.347445 3.009945 5.347786 4.129446 3.849078 37 H 4.527761 4.636980 4.296853 5.489770 5.580046 38 H 4.022890 2.899623 4.939127 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867723 2.148173 40 H 2.152978 3.867071 8.657556 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401672 1.084156 42 H 3.715679 4.803224 7.103210 4.406087 5.371584 43 H 7.581588 8.340987 2.220599 8.923555 9.593706 44 H 5.798800 4.892124 7.953627 6.368395 5.533185 45 H 9.239626 9.540162 2.745860 10.611027 10.882778 46 H 7.393665 6.663126 2.671015 8.644883 8.016448 47 H 11.250686 11.179927 4.655730 12.619318 12.558676 48 H 9.812813 8.870149 4.630147 11.038665 10.193130 21 22 23 24 25 21 C 0.000000 22 C 6.876662 0.000000 23 C 5.078185 8.854900 0.000000 24 C 7.824598 2.538565 9.812297 0.000000 25 C 2.091044 7.662748 5.632867 7.947972 0.000000 26 C 8.829395 3.025450 11.106024 1.403795 9.023754 27 C 8.036858 3.778160 9.784877 1.403225 7.812203 28 C 9.876209 4.409444 12.213779 2.425971 9.857523 29 C 9.171657 4.960037 11.020391 2.426864 8.756717 30 C 10.036685 5.219097 12.180705 2.803780 9.740274 31 C 11.265886 6.624003 13.452533 4.232337 10.820522 32 H 4.950255 4.211220 4.844609 5.688424 6.038150 33 H 3.198083 3.824767 6.131997 4.665089 3.871317 34 H 2.646750 4.615215 5.107987 6.066487 4.137748 35 H 6.410845 4.871564 5.727243 4.901597 6.527969 36 H 6.153630 5.781592 4.315871 6.398565 6.582420 37 H 7.009737 4.634217 5.932766 5.355334 7.593267 38 H 3.677088 5.671040 5.124261 5.635896 3.138827 39 H 4.687616 7.285940 3.372894 7.435121 4.276388 40 H 5.058648 8.515411 2.162745 9.990323 6.336677 41 H 5.779243 9.439999 2.145544 9.850807 5.539166 42 H 1.081145 6.945192 5.176065 8.214218 3.150664 43 H 7.614919 1.080595 9.826308 2.948789 8.471270 44 H 3.136799 8.480341 6.223307 8.509486 1.081494 45 H 8.945850 2.727642 11.342276 2.165852 9.366161 46 H 7.472767 4.044676 8.889738 2.147374 7.147997 47 H 10.705034 5.068022 13.198557 3.408812 10.745034 48 H 9.528016 5.902218 11.180875 3.410001 8.893699 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520930 8.394568 33 H 5.708474 5.023747 6.822095 6.258333 7.064861 34 H 7.066141 6.560728 8.294003 7.866594 8.653645 35 H 6.255856 4.668992 7.193444 5.858939 7.028329 36 H 7.707176 6.350296 8.764363 7.592841 8.719452 37 H 6.542110 5.514592 7.633462 6.769559 7.737445 38 H 6.934658 5.331823 7.797834 6.407212 7.572434 39 H 8.812583 7.055124 9.703366 8.132247 9.405397 40 H 11.149433 10.262818 12.389807 11.594996 12.599705 41 H 11.223674 9.517505 12.161548 10.599220 11.882324 42 H 9.151813 8.583955 10.278375 9.774441 10.567595 43 H 2.916968 4.325221 4.253998 5.325393 5.300532 44 H 9.582636 8.226087 10.304312 9.050226 10.063753 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384810 3.251647 0.000000 34 H 10.016967 2.606216 1.778850 0.000000 35 H 8.269230 3.059450 4.266823 4.749618 0.000000 36 H 9.998134 2.496746 4.716833 4.526855 1.776020 37 H 9.044980 2.473781 4.854941 4.877592 1.774120 38 H 8.742508 4.034329 2.601247 3.460970 3.493050 39 H 10.555990 4.319701 4.530221 4.581098 3.546426 40 H 13.958616 4.494194 6.149632 4.650788 6.437655 41 H 13.028849 5.806659 6.602041 6.115929 5.556288 42 H 11.842591 4.914949 3.580115 2.546624 6.846559 43 H 6.634819 5.143026 4.667071 5.398038 5.927128 44 H 11.047516 6.969085 4.766397 5.189974 7.122487 45 H 4.580813 6.844862 5.865898 7.050699 6.737468 46 H 4.596482 5.573978 4.588171 6.089763 3.781763 47 H 2.676233 8.956399 7.684983 9.113141 8.222540 48 H 2.676185 8.049025 6.780356 8.413798 6.059067 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990475 4.822313 0.000000 39 H 3.172066 4.712610 2.411790 0.000000 40 H 4.930475 6.132240 6.056359 4.951074 0.000000 41 H 4.521865 6.288922 4.768182 2.498499 4.300606 42 H 6.420134 7.187041 4.508409 5.357724 4.702283 43 H 6.815460 5.592497 6.667491 8.347234 9.355084 44 H 7.266485 8.339002 3.662842 4.660630 7.154875 45 H 8.032682 6.783820 7.431912 9.306712 11.177774 46 H 5.499952 4.866921 4.470371 6.054645 9.518167 47 H 9.758743 8.563446 8.810120 10.753469 13.285555 48 H 7.825644 7.159795 6.524736 8.119439 11.945096 41 42 43 44 45 41 H 0.000000 42 H 6.242878 0.000000 43 H 10.485525 7.610384 0.000000 44 H 5.806686 4.167878 9.291133 0.000000 45 H 11.654249 9.146161 2.249351 10.006726 0.000000 46 H 8.509528 8.080208 4.798975 7.538740 4.298493 47 H 13.207001 11.060172 4.700285 11.197307 2.451451 48 H 10.551820 10.217297 6.348166 9.072635 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741424 0.0622864 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2522582569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000400 -0.000003135 -0.000002142 2 9 0.000000296 -0.000002310 -0.000000789 3 9 -0.000000155 0.000001424 -0.000000218 4 8 -0.000000182 0.000001382 0.000000560 5 7 0.000000001 -0.000001150 0.000003073 6 7 0.000000080 -0.000000314 -0.000001321 7 7 -0.000000114 0.000000404 0.000003576 8 7 0.000000009 -0.000001189 0.000005199 9 7 -0.000000312 0.000002409 0.000000001 10 6 0.000000034 0.000000028 0.000000118 11 6 0.000000050 -0.000000337 -0.000001614 12 6 0.000000141 -0.000001407 0.000001329 13 6 -0.000000049 0.000000470 -0.000000098 14 6 -0.000000014 0.000001098 -0.000002882 15 6 0.000000273 -0.000001051 -0.000001686 16 6 0.000000034 -0.000000797 -0.000000314 17 6 -0.000000264 0.000001974 0.000000309 18 6 0.000000073 -0.000001136 -0.000001569 19 6 0.000000116 -0.000000470 -0.000000477 20 6 -0.000000327 0.000002348 0.000000300 21 6 -0.000000006 -0.000001711 0.000003864 22 6 0.000000485 -0.000002860 -0.000001839 23 6 -0.000000104 0.000001159 -0.000000240 24 6 0.000000123 -0.000000460 -0.000001110 25 6 -0.000000317 0.000000317 0.000005269 26 6 0.000000124 -0.000001381 -0.000001262 27 6 -0.000000133 0.000001222 -0.000000754 28 6 0.000000086 -0.000000659 -0.000000779 29 6 -0.000000330 0.000001935 -0.000000514 30 6 -0.000000176 0.000001034 -0.000000607 31 6 -0.000000018 0.000001847 -0.000000325 32 1 0.000000250 -0.000001353 -0.000002152 33 1 0.000000118 -0.000001467 0.000001445 34 1 0.000000263 -0.000002485 0.000000869 35 1 -0.000000156 0.000002070 -0.000002447 36 1 -0.000000073 0.000001588 -0.000002904 37 1 0.000000054 0.000000744 -0.000004100 38 1 -0.000000253 0.000001600 0.000001793 39 1 -0.000000351 0.000002943 0.000000655 40 1 0.000000192 -0.000001439 -0.000000833 41 1 -0.000000444 0.000003585 0.000000516 42 1 0.000000273 -0.000003027 0.000003398 43 1 0.000000570 -0.000003829 -0.000001942 44 1 -0.000000342 0.000001177 0.000006054 45 1 0.000000396 -0.000002629 -0.000001580 46 1 -0.000000172 0.000001920 -0.000000634 47 1 0.000000223 -0.000001334 -0.000001049 48 1 -0.000000370 0.000003252 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006054 RMS 0.000001643 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 0.000000038 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= 6.37D-12 DEPred=-4.17D-12 R=-1.53D+00 Trust test=-1.53D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.37293994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41226 0.58774 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 0.00000 -0.00000 3.30688 R2 3.23515 0.00000 -0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 -0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 -0.00000 0.00000 -0.00000 2.73982 R9 2.53603 0.00000 -0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 -0.00000 0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 0.00000 -0.00000 2.06763 R22 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 -0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 -0.00000 0.00000 2.04373 R43 2.61718 0.00000 -0.00000 0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 -0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 -0.00000 0.00000 1.56321 A2 1.86956 0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 -0.00000 0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 0.00000 1.79363 A8 1.79182 0.00000 -0.00000 0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 0.00000 1.92571 A15 1.94263 0.00000 -0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 -0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 -0.00000 0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 -0.00000 0.00000 -0.00000 1.89867 A20 1.87149 0.00000 -0.00000 0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 -0.00000 0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 0.00000 -0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 0.00000 -0.00000 0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 -0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 -0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 -0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 -0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 -0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 -0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 -0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 -0.00000 0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 -0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00000 0.00000 3.14047 D5 -2.80481 0.00000 -0.00000 0.00000 -0.00000 -2.80481 D6 -0.72556 -0.00000 -0.00000 0.00000 -0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 -0.00000 0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 -0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 -0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01046 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 -0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 -0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 -0.00000 0.00000 -0.92453 D31 1.24660 0.00000 0.00000 -0.00000 0.00000 1.24660 D32 -2.98885 0.00000 0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 -0.00000 0.00000 -2.99463 D34 -0.82350 0.00000 0.00000 -0.00000 0.00000 -0.82350 D35 1.22424 0.00000 0.00000 -0.00000 0.00000 1.22424 D36 1.17167 0.00000 0.00000 0.00000 0.00000 1.17167 D37 -2.94038 0.00000 0.00000 -0.00000 0.00000 -2.94038 D38 -0.89264 -0.00000 0.00000 0.00000 0.00000 -0.89264 D39 1.15748 0.00000 -0.00000 -0.00000 -0.00000 1.15747 D40 -0.92716 0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 -0.00000 0.00000 1.12354 D51 -2.01309 -0.00000 0.00000 -0.00000 0.00000 -2.01309 D52 -0.98932 0.00000 0.00000 -0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 -0.00000 0.00000 2.15723 D54 1.12786 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92719 -0.00000 0.00001 0.00000 0.00001 1.92719 D64 -1.24574 0.00000 0.00001 0.00000 0.00001 -1.24574 D65 -2.17266 -0.00000 0.00001 0.00000 0.00001 -2.17265 D66 0.93760 0.00000 0.00001 0.00000 0.00001 0.93760 D67 -0.11051 -0.00000 0.00001 0.00000 0.00001 -0.11051 D68 2.99974 0.00000 0.00001 0.00000 0.00001 2.99975 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 -0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12049 -0.00000 -0.00001 -0.00000 -0.00001 -3.12050 D90 0.02142 -0.00000 -0.00001 0.00000 -0.00001 0.02141 D91 0.01999 -0.00000 -0.00001 -0.00000 -0.00001 0.01997 D92 -3.12128 -0.00000 -0.00001 0.00000 -0.00001 -3.12130 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 0.00199 -0.00000 -0.00000 0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D106 0.00063 -0.00000 0.00000 -0.00000 0.00000 0.00063 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D108 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 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 0.000012 0.000004 NO Predicted change in Energy=-5.477888D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713808 2.562425 2 9 0 -3.569246 -1.143948 1.731357 3 9 0 -7.010179 -1.112384 -1.438982 4 8 0 -0.873667 0.291253 -1.258026 5 7 0 -2.131452 2.040655 0.731678 6 7 0 1.550468 -1.017451 0.229474 7 7 0 -1.824182 2.743496 -0.380983 8 7 0 -3.485711 3.761333 0.752625 9 7 0 8.661920 0.927595 -1.670997 10 6 0 -1.561455 -0.209446 -0.138606 11 6 0 -0.886589 -1.561881 0.255936 12 6 0 -1.438691 0.801549 1.026225 13 6 0 -3.038262 -0.457418 -0.476342 14 6 0 -0.805198 -2.513056 -0.941177 15 6 0 0.478580 -1.382907 0.865907 16 6 0 -3.968997 -0.908055 0.461437 17 6 0 -3.519369 -0.241677 -1.770110 18 6 0 2.652341 -0.968166 1.054880 19 6 0 -5.304114 -1.135597 0.170121 20 6 0 -4.850936 -0.455918 -2.113839 21 6 0 -3.122938 2.659241 1.391441 22 6 0 2.404348 -1.315433 2.360719 23 6 0 -5.722303 -0.899857 -1.131281 24 6 0 3.949160 -0.565487 0.491108 25 6 0 -2.666622 3.762961 -0.324963 26 6 0 5.113457 -0.519713 1.274024 27 6 0 4.034975 -0.215387 -0.865029 28 6 0 6.325590 -0.136995 0.724154 29 6 0 5.242156 0.168948 -1.426818 30 6 0 6.397463 0.210555 -0.633503 31 6 0 7.645505 0.605741 -1.205340 32 1 0 -1.526748 -2.011922 1.020660 33 1 0 -0.380785 1.026746 1.183404 34 1 0 -1.859952 0.400835 1.947999 35 1 0 -0.152253 -2.099679 -1.711243 36 1 0 -1.796765 -2.677404 -1.370567 37 1 0 -0.403627 -3.479069 -0.624231 38 1 0 -1.072800 1.246444 -1.314463 39 1 0 -2.815693 0.097121 -2.521987 40 1 0 -5.988985 -1.483997 0.933938 41 1 0 -5.210758 -0.284941 -3.122150 42 1 0 -3.536266 2.282172 2.316565 43 1 0 3.087457 -1.360543 3.196789 44 1 0 -2.681014 4.529528 -1.087719 45 1 0 5.079878 -0.785995 2.325166 46 1 0 3.137061 -0.249102 -1.471445 47 1 0 7.218672 -0.105780 1.339021 48 1 0 5.296478 0.437657 -2.476474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753218 4.678896 0.000000 4 O 4.610612 4.273448 6.297596 0.000000 5 N 5.075417 3.634324 6.201242 2.932806 0.000000 6 N 2.562361 5.336958 8.722237 3.130781 4.812562 7 N 5.930099 4.755991 6.548415 2.772396 1.351449 8 N 7.155956 5.002666 6.401416 4.786120 2.189792 9 N 9.352613 12.863465 15.806012 9.565715 11.113444 10 C 3.861229 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672123 2.970090 6.386068 2.407791 1.449849 13 C 5.017568 2.372172 4.139056 2.420126 2.919244 14 C 3.916347 4.081282 6.380555 2.822982 5.029282 15 C 1.749924 4.146203 7.840102 3.023652 4.307094 16 C 5.229514 1.352089 3.591953 3.738444 3.484895 17 C 6.259358 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260724 9.980202 4.400955 5.660578 19 C 6.536790 2.333944 2.345295 4.868713 4.524346 20 C 7.405310 4.111162 2.355570 4.136345 4.661056 21 C 5.958786 3.844344 6.111226 4.205504 1.342007 22 C 1.711966 6.009104 10.154421 5.140246 5.872868 23 C 7.497863 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641941 11.141429 5.201262 6.619947 25 C 7.072237 5.396382 6.623934 4.017220 2.090271 26 C 4.702262 8.717118 12.437612 6.550923 7.703137 27 C 4.977247 8.088734 11.096370 4.950342 6.757515 28 C 6.077374 9.996809 13.545230 7.479420 8.732913 29 C 6.294723 9.451908 12.319158 6.119374 7.907748 30 C 6.767011 10.332596 13.496808 7.298347 8.829234 31 C 8.191564 11.724174 14.757900 8.525138 10.069752 32 H 2.767123 2.330293 6.076761 3.305078 4.107622 33 H 3.270279 3.895953 7.443229 2.597011 2.072897 34 H 3.416088 2.314082 6.347149 3.356093 2.059650 35 H 4.385221 4.943760 6.933976 2.538188 5.198794 36 H 4.784487 3.887816 5.443680 3.110900 5.176054 37 H 3.821723 4.585055 7.064810 3.852007 5.940642 38 H 5.207873 4.606868 6.389995 0.977358 2.436844 39 H 6.469667 4.494334 4.497723 2.325242 3.851214 40 H 6.938359 2.570340 2.609920 5.841463 5.229211 41 H 8.360996 5.195092 2.599159 4.755766 5.453669 42 H 5.866384 3.475896 6.139642 4.881689 2.131596 43 H 2.446067 6.819538 11.113694 6.185815 6.699397 44 H 8.005369 6.397224 7.120128 4.610693 3.131567 45 H 4.432918 8.676871 12.666681 7.031673 7.907745 46 H 4.909958 7.485535 10.183947 4.052587 6.152557 47 H 6.775319 10.844856 14.532403 8.508128 9.612537 48 H 7.118627 9.940241 12.447201 6.291005 8.248393 6 7 8 9 10 6 N 0.000000 7 N 5.089759 0.000000 8 N 6.962296 2.254271 0.000000 9 N 7.613656 10.720073 12.707044 0.000000 10 C 3.236111 2.974499 4.501571 10.399927 0.000000 11 C 2.497268 4.452080 5.944639 10.054083 1.562109 12 C 3.588682 2.428991 3.609082 10.455297 1.547260 13 C 4.676350 3.424753 4.416834 11.842285 1.535094 14 C 3.025957 5.383631 7.030083 10.099358 2.553951 15 C 1.299056 4.887192 6.495509 8.873633 2.558866 16 C 5.525420 4.317839 4.703354 12.940516 2.577666 17 C 5.504852 3.703322 4.731745 12.237680 2.548779 18 C 1.377625 5.989774 7.754689 6.865810 4.444788 19 C 6.855856 5.240325 5.256027 14.237155 3.867889 20 C 6.839913 4.732894 5.278793 13.590714 3.844864 21 C 6.058792 2.198944 1.324499 12.298781 3.606749 22 C 2.315191 6.470881 7.940549 7.774517 4.816370 23 C 7.399911 5.388165 5.502557 14.509885 4.332982 24 C 2.454883 6.711288 8.606223 5.395748 5.557894 25 C 6.398718 1.323689 1.353553 11.755296 4.127486 26 C 3.746160 7.843367 9.620026 4.833161 6.829804 27 C 2.830905 6.581717 8.659782 4.833696 5.643381 28 C 4.880748 8.714203 10.557433 3.511202 7.934423 29 C 4.216564 7.593102 9.686633 3.511404 6.934824 30 C 5.074061 8.606684 10.592758 2.591969 7.985343 31 C 6.468611 9.742922 11.734367 1.163411 9.304331 32 H 3.329295 4.966595 6.102446 10.940509 2.143366 33 H 2.969589 2.734581 4.159820 9.483035 2.160987 34 H 4.073797 3.303558 3.919816 11.139318 2.194416 35 H 2.799439 5.293514 7.178722 9.319638 2.834082 36 H 4.064423 5.510553 6.986975 11.066633 2.768378 37 H 3.256818 6.387289 7.988641 10.134030 3.502403 38 H 3.793481 1.917583 4.052118 9.746464 1.934177 39 H 5.279789 3.545461 4.959683 11.539042 2.710647 40 H 7.586651 6.078347 5.814872 15.074829 4.730523 41 H 7.581828 5.306065 5.861910 14.000974 4.714302 42 H 6.412357 3.228129 2.153226 12.904700 4.016952 43 H 3.359316 7.332651 8.684128 7.746326 5.836288 44 H 7.099959 2.103223 2.150471 11.915381 4.961059 45 H 4.111233 8.212587 9.824479 5.633537 7.107030 46 H 2.449646 5.895649 8.055506 5.652301 4.884064 47 H 5.847288 9.635870 11.396589 3.494430 8.904199 48 H 4.844801 7.772501 9.929791 3.495001 7.274312 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070553 0.000000 15 C 1.505916 2.910923 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814837 4.491105 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457494 5.915105 4.280830 2.221027 19 C 4.438874 4.407601 2.451923 4.834524 5.829650 20 C 4.749214 4.804648 2.442783 4.687745 6.175916 21 C 4.910040 2.533988 3.634466 6.129085 5.439309 22 C 3.914219 4.586004 6.197346 4.757941 2.438770 23 C 5.074128 5.089101 2.797995 5.178463 6.532461 24 C 4.942932 5.584270 7.054906 5.333703 3.585189 25 C 5.644457 3.479007 4.239414 6.575181 6.147391 26 C 6.174396 6.688630 8.337756 6.626538 4.732203 27 C 5.224117 5.879797 7.088041 5.358391 4.123977 28 C 7.366481 7.826632 9.445929 7.698514 5.979959 29 C 6.587028 7.145020 8.358292 6.633210 5.509673 30 C 7.549176 8.031767 9.460644 7.706559 6.310351 31 C 8.923595 9.356326 10.761256 9.011718 7.720726 32 H 1.094141 2.814854 2.634800 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150202 2.577933 34 H 2.768170 1.089816 2.828858 4.236816 3.133910 35 H 2.167550 4.191155 3.542746 1.090972 2.748348 36 H 2.172171 4.239805 2.696163 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718951 38 H 3.222967 2.410525 2.732879 3.787452 3.751570 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147834 5.092878 3.427757 5.607733 6.468712 41 H 5.633869 5.711214 3.427796 5.397230 7.034109 42 H 5.103304 2.873507 3.943816 6.408262 5.626384 43 H 4.947948 5.465528 7.199441 5.796880 3.498536 44 H 6.490811 4.462057 5.036967 7.289592 6.982591 45 H 6.362581 6.833687 8.594219 6.948803 4.863917 46 H 4.571323 5.317868 6.258453 4.576907 3.717021 47 H 8.305935 8.710397 10.422278 8.681980 6.876317 48 H 7.049435 7.600251 8.617980 6.949410 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648151 6.826299 0.000000 19 C 1.385344 2.783685 8.007247 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782370 4.309047 6.828266 4.544221 4.997717 22 C 6.662789 7.301172 1.373794 8.015700 8.567356 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925620 7.810050 1.470282 9.276375 9.178205 25 C 4.912534 4.341976 7.251131 5.585458 5.076440 26 C 9.126997 9.158042 2.511219 10.493983 10.524771 27 C 8.142657 7.608414 2.482822 9.441234 8.976457 28 C 10.326765 10.156550 3.780605 11.685639 11.535625 29 C 9.464184 8.777857 3.762843 10.745969 10.135727 30 C 10.483973 9.991994 4.273869 11.806136 11.364949 31 C 11.830739 11.211222 5.702409 13.138371 12.574320 32 H 2.737852 3.859106 4.307596 3.969868 4.826641 33 H 4.140044 4.492533 3.632636 5.471896 5.749118 34 H 2.893291 4.121992 4.799231 4.169379 5.116497 35 H 4.550609 3.846181 4.098476 5.568721 4.994163 36 H 3.347451 3.009944 5.347788 4.129453 3.849080 37 H 4.527764 4.636980 4.296859 5.489774 5.580047 38 H 4.022890 2.899623 4.939126 5.077610 4.220349 39 H 3.352806 1.084095 6.620288 3.867722 2.148173 40 H 2.152978 3.867071 8.657553 1.083442 3.411898 41 H 3.843479 2.165798 8.929877 3.401673 1.084156 42 H 3.715683 4.803229 7.103197 4.406092 5.371589 43 H 7.581585 8.340988 2.220599 8.923552 9.593706 44 H 5.798801 4.892126 7.953619 6.368395 5.533186 45 H 9.239617 9.540158 2.745860 10.611019 10.882775 46 H 7.393667 6.663130 2.671015 8.644885 8.016454 47 H 11.250677 11.179923 4.655730 12.619311 12.558673 48 H 9.812813 8.870152 4.630147 11.038666 10.193134 21 22 23 24 25 21 C 0.000000 22 C 6.876658 0.000000 23 C 5.078189 8.854899 0.000000 24 C 7.824580 2.538564 9.812296 0.000000 25 C 2.091044 7.662748 5.632868 7.947956 0.000000 26 C 8.829368 3.025450 11.106021 1.403794 9.023729 27 C 8.036844 3.778160 9.784879 1.403225 7.812191 28 C 9.876178 4.409444 12.213776 2.425971 9.857494 29 C 9.171638 4.960037 11.020392 2.426864 8.756699 30 C 10.036658 5.219097 12.180704 2.803780 9.740248 31 C 11.265856 6.624003 13.452532 4.232337 10.820493 32 H 4.950259 4.211220 4.844607 5.688424 6.038152 33 H 3.198082 3.824766 6.131997 4.665073 3.871317 34 H 2.646750 4.615211 5.107986 6.066473 4.137748 35 H 6.410846 4.871563 5.727250 4.901600 6.527969 36 H 6.153634 5.781592 4.315876 6.398568 6.582419 37 H 7.009739 4.634218 5.932769 5.355343 7.593267 38 H 3.677089 5.671043 5.124260 5.635891 3.138827 39 H 4.687620 7.285943 3.372894 7.435121 4.276391 40 H 5.058651 8.515407 2.162745 9.990319 6.336678 41 H 5.779247 9.440000 2.145544 9.850809 5.539168 42 H 1.081145 6.945186 5.176070 8.214199 3.150664 43 H 7.614916 1.080595 9.826306 2.948789 8.471272 44 H 3.136799 8.480342 6.223308 8.509470 1.081494 45 H 8.945820 2.727642 11.342271 2.165853 9.366133 46 H 7.472761 4.044676 8.889743 2.147374 7.147993 47 H 10.704998 5.068021 13.198553 3.408812 10.745001 48 H 9.528000 5.902218 11.180878 3.410001 8.893684 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520931 8.394569 33 H 5.708453 5.023734 6.822072 6.258317 7.064840 34 H 7.066122 6.560718 8.293983 7.866581 8.653627 35 H 6.255862 4.668994 7.193451 5.858943 7.028335 36 H 7.707181 6.350298 8.764370 7.592844 8.719458 37 H 6.542123 5.514598 7.633476 6.769567 7.737457 38 H 6.934648 5.331820 7.797823 6.407206 7.572424 39 H 8.812582 7.055127 9.703365 8.132250 9.405397 40 H 11.149426 10.262817 12.389801 11.594995 12.599701 41 H 11.223674 9.517510 12.161548 10.599225 11.882326 42 H 9.151784 8.583940 10.278343 9.774422 10.567567 43 H 2.916967 4.325221 4.253998 5.325393 5.300531 44 H 9.582612 8.226075 10.304283 9.050208 10.063727 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384788 3.251649 0.000000 34 H 10.016948 2.606219 1.778850 0.000000 35 H 8.269236 3.059450 4.266819 4.749617 0.000000 36 H 9.998140 2.496746 4.716831 4.526857 1.776020 37 H 9.044993 2.473780 4.854940 4.877592 1.774120 38 H 8.742497 4.034330 2.601248 3.460971 3.493047 39 H 10.555990 4.319698 4.530222 4.581098 3.546428 40 H 13.958611 4.494194 6.149632 4.650787 6.437662 41 H 13.028852 5.806657 6.602042 6.115929 5.556294 42 H 11.842561 4.914954 3.580113 2.546624 6.846561 43 H 6.634819 5.143026 4.667072 5.398035 5.927126 44 H 11.047486 6.969086 4.766397 5.189974 7.122486 45 H 4.580813 6.844863 5.865875 7.050678 6.737474 46 H 4.596482 5.573978 4.588164 6.089758 3.781762 47 H 2.676233 8.956400 7.684957 9.113118 8.222547 48 H 2.676185 8.049025 6.780343 8.413787 6.059069 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990471 4.822311 0.000000 39 H 3.172062 4.712608 2.411790 0.000000 40 H 4.930484 6.132244 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300607 42 H 6.420140 7.187044 4.508410 5.357729 4.702288 43 H 6.815459 5.592497 6.667497 8.347237 9.355080 44 H 7.266483 8.339001 3.662842 4.660633 7.154875 45 H 8.032689 6.783836 7.431901 9.306709 11.177766 46 H 5.499951 4.866922 4.470372 6.054650 9.518169 47 H 9.758751 8.563462 8.810108 10.753466 13.285547 48 H 7.825646 7.159801 6.524731 8.119443 11.945097 41 42 43 44 45 41 H 0.000000 42 H 6.242884 0.000000 43 H 10.485527 7.610379 0.000000 44 H 5.806687 4.167878 9.291135 0.000000 45 H 11.654248 9.146128 2.249350 10.006699 0.000000 46 H 8.509535 8.080201 4.798976 7.538736 4.298494 47 H 13.207001 11.060135 4.700284 11.197273 2.451451 48 H 10.551827 10.217281 6.348167 9.072620 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741422 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2525423541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2674. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3244 563. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000463 -0.000003130 -0.000002088 2 9 0.000000303 -0.000002311 -0.000000769 3 9 -0.000000167 0.000001429 -0.000000233 4 8 -0.000000205 0.000001478 0.000000615 5 7 -0.000000021 -0.000000974 0.000002953 6 7 0.000000087 -0.000000237 -0.000001377 7 7 -0.000000144 0.000000360 0.000003752 8 7 -0.000000075 -0.000001142 0.000005288 9 7 -0.000000292 0.000002398 -0.000000003 10 6 -0.000000022 0.000000077 0.000000082 11 6 0.000000099 -0.000000383 -0.000001699 12 6 0.000000120 -0.000001359 0.000001317 13 6 -0.000000050 0.000000423 -0.000000002 14 6 -0.000000029 0.000001099 -0.000002853 15 6 0.000000157 -0.000001071 -0.000001648 16 6 0.000000124 -0.000000764 -0.000000445 17 6 -0.000000239 0.000001997 0.000000347 18 6 0.000000204 -0.000001212 -0.000001441 19 6 0.000000065 -0.000000474 -0.000000515 20 6 -0.000000280 0.000002361 0.000000261 21 6 0.000000072 -0.000001882 0.000003841 22 6 0.000000392 -0.000002815 -0.000001839 23 6 -0.000000130 0.000001104 -0.000000144 24 6 0.000000102 -0.000000445 -0.000001159 25 6 -0.000000200 0.000000243 0.000005107 26 6 0.000000207 -0.000001359 -0.000001268 27 6 -0.000000107 0.000001212 -0.000000727 28 6 0.000000116 -0.000000631 -0.000000982 29 6 -0.000000208 0.000001961 -0.000000443 30 6 -0.000000122 0.000001028 -0.000000549 31 6 -0.000000195 0.000001808 -0.000000255 32 1 0.000000237 -0.000001345 -0.000002131 33 1 0.000000122 -0.000001495 0.000001434 34 1 0.000000267 -0.000002497 0.000000874 35 1 -0.000000160 0.000002069 -0.000002440 36 1 -0.000000079 0.000001580 -0.000002911 37 1 0.000000065 0.000000722 -0.000004102 38 1 -0.000000243 0.000001552 0.000001793 39 1 -0.000000377 0.000002952 0.000000649 40 1 0.000000202 -0.000001442 -0.000000837 41 1 -0.000000444 0.000003582 0.000000522 42 1 0.000000243 -0.000003026 0.000003411 43 1 0.000000512 -0.000003814 -0.000002018 44 1 -0.000000359 0.000001210 0.000006056 45 1 0.000000374 -0.000002658 -0.000001593 46 1 -0.000000208 0.000001925 -0.000000651 47 1 0.000000202 -0.000001354 -0.000001069 48 1 -0.000000377 0.000003251 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006056 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000047 RMS 0.000000013 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= -1.73D-11 DEPred=-5.48D-12 R= 3.15D+00 Trust test= 3.15D+00 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-4.22775809D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621604D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 0.00000 0.00000 1.90526 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 -0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72556 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 0.00000 -0.00001 -0.00001 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00001 -0.00001 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00001 -0.00001 -0.01047 D16 -0.00372 0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24660 D32 -2.98885 -0.00000 0.00000 -0.00001 -0.00001 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00001 -0.00001 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82351 D35 1.22424 -0.00000 0.00000 -0.00001 -0.00001 1.22423 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00001 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89264 -0.00000 0.00000 -0.00001 -0.00001 -0.89265 D39 1.15747 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 -0.00001 -0.00001 1.92718 D64 -1.24574 -0.00000 0.00000 -0.00002 -0.00002 -1.24575 D65 -2.17265 -0.00000 0.00000 -0.00001 -0.00001 -2.17267 D66 0.93760 -0.00000 0.00000 -0.00001 -0.00001 0.93759 D67 -0.11051 -0.00000 0.00000 -0.00001 -0.00001 -0.11052 D68 2.99975 -0.00000 0.00000 -0.00001 -0.00001 2.99973 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12050 0.00000 0.00000 -0.00001 -0.00001 -3.12051 D90 0.02141 0.00000 0.00000 -0.00001 -0.00001 0.02140 D91 0.01997 0.00000 0.00000 -0.00001 -0.00001 0.01996 D92 -3.12130 -0.00000 0.00000 -0.00001 -0.00001 -3.12131 D93 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00063 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 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 0.000023 0.000004 NO Predicted change in Energy=-2.186840D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713776 2.562431 2 9 0 -3.569250 -1.143962 1.731349 3 9 0 -7.010169 -1.112399 -1.439004 4 8 0 -0.873666 0.291273 -1.258014 5 7 0 -2.131471 2.040657 0.731694 6 7 0 1.550472 -1.017444 0.229473 7 7 0 -1.824199 2.743507 -0.380960 8 7 0 -3.485746 3.761322 0.752642 9 7 0 8.661938 0.927540 -1.671015 10 6 0 -1.561457 -0.209436 -0.138599 11 6 0 -0.886585 -1.561869 0.255938 12 6 0 -1.438703 0.801553 1.026238 13 6 0 -3.038260 -0.457414 -0.476343 14 6 0 -0.805190 -2.513040 -0.941179 15 6 0 0.478583 -1.382891 0.865908 16 6 0 -3.968997 -0.908063 0.461429 17 6 0 -3.519364 -0.241668 -1.770112 18 6 0 2.652346 -0.968152 1.054880 19 6 0 -5.304111 -1.135612 0.170106 20 6 0 -4.850928 -0.455914 -2.113848 21 6 0 -3.122968 2.659229 1.391454 22 6 0 2.404350 -1.315405 2.360722 23 6 0 -5.722297 -0.899866 -1.131296 24 6 0 3.949167 -0.565485 0.491104 25 6 0 -2.666649 3.762964 -0.324940 26 6 0 5.113461 -0.519698 1.274023 27 6 0 4.034987 -0.215412 -0.865039 28 6 0 6.325596 -0.136994 0.724151 29 6 0 5.242171 0.168908 -1.426831 30 6 0 6.397476 0.210529 -0.633514 31 6 0 7.645521 0.605700 -1.205354 32 1 0 -1.526742 -2.011915 1.020661 33 1 0 -0.380799 1.026757 1.183422 34 1 0 -1.859966 0.400832 1.948007 35 1 0 -0.152248 -2.099657 -1.711244 36 1 0 -1.796756 -2.677393 -1.370567 37 1 0 -0.403613 -3.479052 -0.624236 38 1 0 -1.072805 1.246463 -1.314446 39 1 0 -2.815687 0.097140 -2.521984 40 1 0 -5.988983 -1.484021 0.933918 41 1 0 -5.210747 -0.284933 -3.122158 42 1 0 -3.536299 2.282151 2.316572 43 1 0 3.087458 -1.360508 3.196793 44 1 0 -2.681043 4.529536 -1.087691 45 1 0 5.079878 -0.785957 2.325171 46 1 0 3.137075 -0.249138 -1.471458 47 1 0 7.218677 -0.105767 1.339020 48 1 0 5.296497 0.437596 -2.476493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610601 4.273448 6.297596 0.000000 5 N 5.075403 3.634324 6.201241 2.932806 0.000000 6 N 2.562361 5.336965 8.722237 3.130784 4.812579 7 N 5.930083 4.755993 6.548416 2.772397 1.351449 8 N 7.155942 5.002664 6.401408 4.786119 2.189792 9 N 9.352613 12.863481 15.806016 9.565728 11.113493 10 C 3.861221 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392980 3.841130 12 C 3.672109 2.970090 6.386068 2.407791 1.449849 13 C 5.017565 2.372172 4.139056 2.420126 2.919243 14 C 3.916354 4.081275 6.380548 2.822985 5.029283 15 C 1.749924 4.146206 7.840102 3.023648 4.307096 16 C 5.229515 1.352089 3.591953 3.738443 3.484895 17 C 6.259355 3.616193 3.612967 2.746995 3.659820 18 C 2.537978 6.260732 9.980204 4.400953 5.660591 19 C 6.536792 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958773 3.844341 6.111220 4.205503 1.342007 22 C 1.711966 6.009109 10.154423 5.140239 5.872866 23 C 7.497864 3.590255 1.341071 4.994406 5.001143 24 C 3.979085 7.641952 11.141431 5.201266 6.619971 25 C 7.072221 5.396381 6.623931 4.017219 2.090271 26 C 4.702262 8.717127 12.437613 6.550922 7.703154 27 C 4.977247 8.088748 11.096373 4.950357 6.757560 28 C 6.077374 9.996820 13.545232 7.479423 8.732938 29 C 6.294724 9.451924 12.319161 6.119390 7.907798 30 C 6.767011 10.332610 13.496811 7.298358 8.829275 31 C 8.191564 11.724189 14.757903 8.525150 10.069798 32 H 2.767125 2.330292 6.076764 3.305078 4.107620 33 H 3.270262 3.895954 7.443229 2.597010 2.072897 34 H 3.416077 2.314083 6.347150 3.356093 2.059650 35 H 4.385227 4.943754 6.933966 2.538191 5.198796 36 H 4.784493 3.887805 5.443672 3.110907 5.176054 37 H 3.821735 4.585050 7.064805 3.852009 5.940642 38 H 5.207859 4.606869 6.389996 0.977358 2.436844 39 H 6.469663 4.494334 4.497723 2.325243 3.851211 40 H 6.938363 2.570340 2.609920 5.841463 5.229211 41 H 8.360995 5.195092 2.599159 4.755767 5.453667 42 H 5.866373 3.475891 6.139633 4.881687 2.131596 43 H 2.446067 6.819543 11.113697 6.185806 6.699393 44 H 8.005352 6.397224 7.120126 4.610693 3.131567 45 H 4.432917 8.676877 12.666681 7.031666 7.907747 46 H 4.909960 7.485551 10.183950 4.052610 6.152611 47 H 6.775319 10.844866 14.532405 8.508128 9.612557 48 H 7.118627 9.940258 12.447205 6.291027 8.248454 6 7 8 9 10 6 N 0.000000 7 N 5.089773 0.000000 8 N 6.962313 2.254271 0.000000 9 N 7.613656 10.720124 12.707111 0.000000 10 C 3.236117 2.974499 4.501569 10.399943 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588698 2.428991 3.609082 10.455334 1.547260 13 C 4.676353 3.424754 4.416829 11.842297 1.535094 14 C 3.025951 5.383634 7.030081 10.099345 2.553951 15 C 1.299056 4.887192 6.495511 8.873633 2.558866 16 C 5.525424 4.317840 4.703349 12.940528 2.577666 17 C 5.504853 3.703322 4.731738 12.237687 2.548779 18 C 1.377625 5.989784 7.754705 6.865811 4.444792 19 C 6.855859 5.240327 5.256022 14.237164 3.867889 20 C 6.839912 4.732894 5.278785 13.590718 3.844864 21 C 6.058810 2.198944 1.324499 12.298841 3.606747 22 C 2.315191 6.470875 7.940549 7.774517 4.816368 23 C 7.399911 5.388166 5.502550 14.509891 4.332982 24 C 2.454883 6.711310 8.606253 5.395748 5.557901 25 C 6.398733 1.323689 1.353553 11.755358 4.127485 26 C 3.746161 7.843379 9.620048 4.833160 6.829808 27 C 2.830905 6.581763 8.659834 4.833696 5.643397 28 C 4.880749 8.714225 10.557467 3.511202 7.934431 29 C 4.216564 7.593154 9.686696 3.511404 6.934842 30 C 5.074062 8.606724 10.592810 2.591969 7.985356 31 C 6.468612 9.742969 11.734428 1.163411 9.304345 32 H 3.329294 4.966595 6.102442 10.940508 2.143366 33 H 2.969610 2.734580 4.159821 9.483077 2.160987 34 H 4.073813 3.303558 3.919815 11.139354 2.194416 35 H 2.799434 5.293517 7.178720 9.319626 2.834081 36 H 4.064419 5.510556 6.986970 11.066621 2.768379 37 H 3.256806 6.387291 7.988639 10.134003 3.502403 38 H 3.793487 1.917584 4.052117 9.746490 1.934177 39 H 5.279789 3.545460 4.959676 11.539047 2.710647 40 H 7.586654 6.078348 5.814867 15.074839 4.730523 41 H 7.581827 5.306064 5.861901 14.000975 4.714302 42 H 6.412375 3.228129 2.153226 12.904760 4.016949 43 H 3.359316 7.332642 8.684125 7.746325 5.836284 44 H 7.099974 2.103223 2.150471 11.915446 4.961059 45 H 4.111233 8.212584 9.824485 5.633537 7.107029 46 H 2.449647 5.895706 8.055568 5.652301 4.884085 47 H 5.847289 9.635886 11.396617 3.494429 8.904204 48 H 4.844801 7.772568 9.929868 3.495001 7.274334 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070550 0.000000 15 C 1.505916 2.910926 3.876382 2.488147 0.000000 16 C 3.157681 3.105508 1.395984 3.814831 4.491106 17 C 3.574819 3.638272 1.397084 3.634969 4.922862 18 C 3.676253 4.457506 5.915107 4.280827 2.221027 19 C 4.438873 4.407601 2.451923 4.834517 5.829652 20 C 4.749214 4.804648 2.442783 4.687741 6.175915 21 C 4.910039 2.533987 3.634461 6.129082 5.439312 22 C 3.914219 4.586003 6.197346 4.757943 2.438770 23 C 5.074128 5.089101 2.797996 5.178457 6.532462 24 C 4.942932 5.584291 7.054911 5.333696 3.585189 25 C 5.644457 3.479006 4.239411 6.575181 6.147392 26 C 6.174396 6.688644 8.337758 6.626534 4.732203 27 C 5.224117 5.879833 7.088051 5.358376 4.123977 28 C 7.366482 7.826652 9.445934 7.698508 5.979959 29 C 6.587029 7.145059 8.358304 6.633195 5.509673 30 C 7.549176 8.031799 9.460654 7.706548 6.310352 31 C 8.923595 9.356361 10.761266 9.011706 7.720726 32 H 1.094141 2.814851 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150205 2.577936 34 H 2.768170 1.089816 2.828858 4.236815 3.133914 35 H 2.167550 4.191157 3.542741 1.090972 2.748348 36 H 2.172171 4.239804 2.696159 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787455 3.751567 39 H 3.767041 3.870679 2.131130 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607724 6.468714 41 H 5.633869 5.711213 3.427796 5.397228 7.034108 42 H 5.103302 2.873507 3.943809 6.408257 5.626388 43 H 4.947948 5.465525 7.199440 5.796882 3.498535 44 H 6.490811 4.462057 5.036966 7.289593 6.982591 45 H 6.362581 6.833690 8.594218 6.948804 4.863917 46 H 4.571323 5.317912 6.258466 4.576888 3.717022 47 H 8.305935 8.710413 10.422282 8.681976 6.876317 48 H 7.049436 7.600297 8.617995 6.949391 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648156 6.826299 0.000000 19 C 1.385344 2.783685 8.007251 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782365 4.309041 6.828282 4.544216 4.997710 22 C 6.662792 7.301170 1.373794 8.015703 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925626 7.810051 1.470282 9.276380 9.178205 25 C 4.912533 4.341972 7.251143 5.585456 5.076436 26 C 9.127002 9.158041 2.511219 10.493988 10.524770 27 C 8.142667 7.608420 2.482822 9.441241 8.976461 28 C 10.326772 10.156551 3.780605 11.685645 11.535625 29 C 9.464196 8.777864 3.762844 10.745978 10.135731 30 C 10.483983 9.991999 4.273870 11.806144 11.364951 31 C 11.830751 11.211228 5.702409 13.138380 12.574324 32 H 2.737853 3.859110 4.307596 3.969870 4.826644 33 H 4.140044 4.492532 3.632651 5.471896 5.749117 34 H 2.893292 4.121992 4.799245 4.169380 5.116497 35 H 4.550602 3.846174 4.098474 5.568712 4.994154 36 H 3.347442 3.009945 5.347785 4.129443 3.849078 37 H 4.527760 4.636980 4.296851 5.489769 5.580046 38 H 4.022890 2.899623 4.939127 5.077611 4.220349 39 H 3.352806 1.084095 6.620286 3.867723 2.148173 40 H 2.152978 3.867071 8.657558 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715676 4.803221 7.103215 4.406084 5.371580 43 H 7.581588 8.340985 2.220599 8.923555 9.593705 44 H 5.798800 4.892123 7.953629 6.368394 5.533183 45 H 9.239620 9.540154 2.745860 10.611022 10.882772 46 H 7.393679 6.663139 2.671016 8.644894 8.016459 47 H 11.250684 11.179923 4.655730 12.619316 12.558673 48 H 9.812827 8.870162 4.630147 11.038676 10.193141 21 22 23 24 25 21 C 0.000000 22 C 6.876660 0.000000 23 C 5.078182 8.854900 0.000000 24 C 7.824609 2.538564 9.812298 0.000000 25 C 2.091044 7.662744 5.632866 7.947982 0.000000 26 C 8.829390 3.025449 11.106022 1.403795 9.023746 27 C 8.036893 3.778160 9.784884 1.403225 7.812241 28 C 9.876210 4.409443 12.213779 2.425971 9.857522 29 C 9.171695 4.960038 11.020398 2.426864 8.756760 30 C 10.036707 5.219097 12.180708 2.803780 9.740297 31 C 11.265911 6.624003 13.452537 4.232337 10.820550 32 H 4.950254 4.211220 4.844610 5.688424 6.038150 33 H 3.198083 3.824764 6.131997 4.665099 3.871317 34 H 2.646750 4.615213 5.107987 6.066495 4.137748 35 H 6.410844 4.871566 5.727240 4.901594 6.527969 36 H 6.153628 5.781594 4.315869 6.398563 6.582420 37 H 7.009736 4.634221 5.932765 5.355329 7.593267 38 H 3.677088 5.671035 5.124261 5.635900 3.138828 39 H 4.687614 7.285938 3.372894 7.435121 4.276386 40 H 5.058646 8.515412 2.162745 9.990326 6.336677 41 H 5.779239 9.439998 2.145544 9.850807 5.539163 42 H 1.081145 6.945191 5.176061 8.214230 3.150664 43 H 7.614915 1.080595 9.826308 2.948789 8.471265 44 H 3.136799 8.480336 6.223306 8.509495 1.081494 45 H 8.945827 2.727641 11.342271 2.165852 9.366133 46 H 7.472818 4.044677 8.889748 2.147374 7.148055 47 H 10.705026 5.068021 13.198555 3.408812 10.745023 48 H 9.528068 5.902218 11.180885 3.410001 8.893760 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141344 8.078519 7.520930 8.394568 33 H 5.708469 5.023778 6.822096 6.258364 7.064878 34 H 7.066138 6.560751 8.294004 7.866617 8.653658 35 H 6.255860 4.668980 7.193446 5.858928 7.028325 36 H 7.707179 6.350286 8.764364 7.592831 8.719448 37 H 6.542115 5.514571 7.633463 6.769538 7.737435 38 H 6.934651 5.331846 7.797831 6.407236 7.572445 39 H 8.812579 7.055132 9.703364 8.132256 9.405400 40 H 11.149432 10.262825 12.389808 11.595004 12.599710 41 H 11.223671 9.517511 12.161546 10.599226 11.882326 42 H 9.151809 8.583988 10.278378 9.774477 10.567616 43 H 2.916967 4.325221 4.253997 5.325393 5.300531 44 H 9.582627 8.226127 10.304310 9.050271 10.063776 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384829 3.251646 0.000000 34 H 10.016982 2.606216 1.778850 0.000000 35 H 8.269225 3.059450 4.266825 4.749618 0.000000 36 H 9.998129 2.496746 4.716834 4.526854 1.776020 37 H 9.044968 2.473781 4.854942 4.877592 1.774120 38 H 8.742521 4.034329 2.601247 3.460971 3.493050 39 H 10.555995 4.319702 4.530221 4.581098 3.546425 40 H 13.958621 4.494195 6.149633 4.650788 6.437652 41 H 13.028852 5.806661 6.602041 6.115929 5.556286 42 H 11.842616 4.914948 3.580115 2.546624 6.846558 43 H 6.634818 5.143027 4.667066 5.398035 5.927130 44 H 11.047545 6.969084 4.766396 5.189974 7.122487 45 H 4.580813 6.844862 5.865877 7.050684 6.737477 46 H 4.596481 5.573977 4.588217 6.089796 3.781741 47 H 2.676233 8.956400 7.684976 9.113136 8.222545 48 H 2.676185 8.049024 6.780397 8.413829 6.059050 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990477 4.822313 0.000000 39 H 3.172068 4.712611 2.411790 0.000000 40 H 4.930471 6.132238 6.056360 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498499 4.300607 42 H 6.420131 7.187039 4.508409 5.357721 4.702280 43 H 6.815461 5.592501 6.667486 8.347232 9.355086 44 H 7.266485 8.339002 3.662842 4.660628 7.154875 45 H 8.032690 6.783836 7.431894 9.306703 11.177770 46 H 5.499936 4.866888 4.470410 6.054659 9.518177 47 H 9.758747 8.563453 8.810112 10.753464 13.285554 48 H 7.825629 7.159766 6.524770 8.119453 11.945107 41 42 43 44 45 41 H 0.000000 42 H 6.242874 0.000000 43 H 10.485524 7.610382 0.000000 44 H 5.806683 4.167878 9.291126 0.000000 45 H 11.654243 9.146139 2.249349 10.006697 0.000000 46 H 8.509537 8.080255 4.798976 7.538800 4.298494 47 H 13.206997 11.060166 4.700284 11.197294 2.451451 48 H 10.551830 10.217346 6.348166 9.072700 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741427 0.0622863 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2519974626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3157 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2913 1151. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000336 -0.000003155 -0.000002121 2 9 0.000000301 -0.000002308 -0.000000778 3 9 -0.000000132 0.000001434 -0.000000212 4 8 -0.000000176 0.000001415 0.000000571 5 7 0.000000106 -0.000001183 0.000002977 6 7 0.000000028 -0.000000287 -0.000001241 7 7 -0.000000181 0.000000463 0.000003595 8 7 0.000000041 -0.000001123 0.000005121 9 7 -0.000000247 0.000002438 -0.000000026 10 6 0.000000082 0.000000044 0.000000091 11 6 0.000000114 -0.000000351 -0.000001600 12 6 0.000000150 -0.000001412 0.000001308 13 6 -0.000000012 0.000000478 -0.000000075 14 6 -0.000000009 0.000001095 -0.000002873 15 6 0.000000338 -0.000001036 -0.000001723 16 6 0.000000025 -0.000000815 -0.000000255 17 6 -0.000000319 0.000001989 0.000000237 18 6 0.000000072 -0.000001162 -0.000001664 19 6 0.000000073 -0.000000464 -0.000000507 20 6 -0.000000332 0.000002335 0.000000311 21 6 -0.000000052 -0.000001680 0.000003859 22 6 0.000000474 -0.000002839 -0.000001829 23 6 -0.000000095 0.000001154 -0.000000262 24 6 0.000000108 -0.000000463 -0.000001125 25 6 -0.000000317 0.000000274 0.000005291 26 6 0.000000197 -0.000001374 -0.000001265 27 6 -0.000000103 0.000001239 -0.000000788 28 6 0.000000120 -0.000000625 -0.000000995 29 6 -0.000000176 0.000001957 -0.000000395 30 6 -0.000000048 0.000001075 -0.000000640 31 6 -0.000000370 0.000001728 -0.000000164 32 1 0.000000231 -0.000001355 -0.000002142 33 1 0.000000121 -0.000001479 0.000001438 34 1 0.000000246 -0.000002506 0.000000892 35 1 -0.000000161 0.000002070 -0.000002438 36 1 -0.000000089 0.000001581 -0.000002913 37 1 0.000000053 0.000000740 -0.000004100 38 1 -0.000000268 0.000001571 0.000001824 39 1 -0.000000350 0.000002943 0.000000653 40 1 0.000000197 -0.000001436 -0.000000829 41 1 -0.000000433 0.000003580 0.000000536 42 1 0.000000242 -0.000003052 0.000003465 43 1 0.000000575 -0.000003829 -0.000001934 44 1 -0.000000346 0.000001153 0.000006086 45 1 0.000000388 -0.000002658 -0.000001574 46 1 -0.000000195 0.000001932 -0.000000623 47 1 0.000000191 -0.000001358 -0.000001054 48 1 -0.000000397 0.000003262 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006086 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000036 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= 8.19D-12 DEPred=-2.19D-12 R=-3.74D+00 Trust test=-3.74D+00 RLast= 4.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.81819643D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621606D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 -0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 -0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 -0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 0.00000 0.00000 0.00000 0.00000 1.90527 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89932 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 -0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 0.00000 0.00000 2.12542 A64 2.08616 0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09830 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00001 -0.00001 3.14046 D5 -2.80481 0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72555 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00001 0.00001 2.12778 D14 -2.06823 0.00000 0.00000 0.00001 0.00001 -2.06822 D15 -0.01047 0.00000 0.00000 0.00001 0.00001 -0.01046 D16 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00001 0.00001 -3.13710 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00001 0.00001 -0.92453 D31 1.24660 0.00000 0.00000 0.00001 0.00001 1.24661 D32 -2.98885 0.00000 0.00000 0.00001 0.00001 -2.98884 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82351 0.00000 0.00000 0.00001 0.00001 -0.82350 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22424 D36 1.17167 0.00000 0.00000 0.00001 0.00001 1.17168 D37 -2.94039 0.00000 0.00000 0.00001 0.00001 -2.94038 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89264 D39 1.15748 -0.00000 0.00000 -0.00000 -0.00000 1.15747 D40 -0.92716 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12352 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 -0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92718 0.00000 0.00000 0.00004 0.00004 1.92722 D64 -1.24575 0.00000 0.00000 0.00004 0.00004 -1.24571 D65 -2.17267 0.00000 0.00000 0.00004 0.00004 -2.17263 D66 0.93759 0.00000 0.00000 0.00004 0.00004 0.93762 D67 -0.11052 0.00000 0.00000 0.00004 0.00004 -0.11048 D68 2.99973 0.00000 0.00000 0.00004 0.00004 2.99977 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00787 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00001 0.00001 3.13868 D87 -3.14054 -0.00000 0.00000 -0.00001 -0.00001 -3.14055 D88 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12051 0.00000 0.00000 0.00009 0.00009 -3.12043 D90 0.02140 0.00000 0.00000 0.00009 0.00009 0.02149 D91 0.01996 0.00000 0.00000 0.00009 0.00009 0.02006 D92 -3.12131 0.00000 0.00000 0.00010 0.00010 -3.12121 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00001 0.00001 -3.14101 D102 0.00199 0.00000 0.00000 0.00001 0.00001 0.00200 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00027 D104 -3.13992 -0.00000 0.00000 0.00001 0.00001 -3.13991 D105 3.14126 -0.00000 0.00000 -0.00001 -0.00001 3.14125 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D107 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 0.00000 0.00000 -0.00001 -0.00001 3.13987 D112 -0.00100 0.00000 0.00000 -0.00001 -0.00001 -0.00101 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000535 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-1.587310D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713840 2.562432 2 9 0 -3.569245 -1.143919 1.731373 3 9 0 -7.010186 -1.112376 -1.438958 4 8 0 -0.873663 0.291218 -1.258040 5 7 0 -2.131426 2.040659 0.731643 6 7 0 1.550461 -1.017460 0.229485 7 7 0 -1.824153 2.743481 -0.381028 8 7 0 -3.485669 3.761349 0.752570 9 7 0 8.661887 0.927677 -1.670982 10 6 0 -1.561451 -0.209461 -0.138610 11 6 0 -0.886595 -1.561894 0.255948 12 6 0 -1.438676 0.801550 1.026206 13 6 0 -3.038261 -0.457426 -0.476338 14 6 0 -0.805209 -2.513084 -0.941154 15 6 0 0.478575 -1.382923 0.865917 16 6 0 -3.968997 -0.908042 0.461450 17 6 0 -3.519370 -0.241701 -1.770109 18 6 0 2.652337 -0.968182 1.054888 19 6 0 -5.304116 -1.135578 0.170141 20 6 0 -4.850940 -0.455937 -2.113831 21 6 0 -3.122905 2.659263 1.391401 22 6 0 2.404348 -1.315462 2.360724 23 6 0 -5.722308 -0.899854 -1.131264 24 6 0 3.949151 -0.565489 0.491116 25 6 0 -2.666584 3.762954 -0.325020 26 6 0 5.113469 -0.519810 1.274006 27 6 0 4.034939 -0.215276 -0.864993 28 6 0 6.325596 -0.137071 0.724138 29 6 0 5.242113 0.169080 -1.426780 30 6 0 6.397442 0.210595 -0.633491 31 6 0 7.645478 0.605804 -1.205326 32 1 0 -1.526757 -2.011922 1.020677 33 1 0 -0.380767 1.026740 1.183380 34 1 0 -1.859939 0.400852 1.947986 35 1 0 -0.152260 -2.099721 -1.711224 36 1 0 -1.796776 -2.677431 -1.370543 37 1 0 -0.403646 -3.479096 -0.624196 38 1 0 -1.072789 1.246410 -1.314489 39 1 0 -2.815694 0.097080 -2.521993 40 1 0 -5.988988 -1.483961 0.933965 41 1 0 -5.210763 -0.284972 -3.122143 42 1 0 -3.536233 2.282211 2.316531 43 1 0 3.087458 -1.360573 3.196794 44 1 0 -2.680971 4.529511 -1.087787 45 1 0 5.079914 -0.786188 2.325124 46 1 0 3.137008 -0.248920 -1.471388 47 1 0 7.218696 -0.105930 1.338984 48 1 0 5.296415 0.437879 -2.476415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436838 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610626 4.273449 6.297596 0.000000 5 N 5.075443 3.634324 6.201244 2.932806 0.000000 6 N 2.562361 5.336950 8.722235 3.130774 4.812540 7 N 5.930125 4.755992 6.548418 2.772395 1.351449 8 N 7.155984 5.002668 6.401422 4.786120 2.189792 9 N 9.352613 12.863441 15.805996 9.565685 11.113368 10 C 3.861241 2.898497 5.674052 1.406006 2.478961 11 C 2.833156 3.090015 6.369705 2.392980 3.841130 12 C 3.672147 2.970089 6.386068 2.407791 1.449849 13 C 5.017575 2.372173 4.139056 2.420126 2.919245 14 C 3.916336 4.081288 6.380559 2.822979 5.029282 15 C 1.749924 4.146201 7.840101 3.023655 4.307092 16 C 5.229519 1.352089 3.591953 3.738444 3.484897 17 C 6.259364 3.616193 3.612967 2.746995 3.659825 18 C 2.537978 6.260718 9.980200 4.400955 5.660565 19 C 6.536792 2.333944 2.345295 4.868713 4.524348 20 C 7.405314 4.111162 2.355570 4.136344 4.661058 21 C 5.958813 3.844345 6.111231 4.205504 1.342007 22 C 1.711966 6.009103 10.154421 5.140256 5.872878 23 C 7.497865 3.590256 1.341071 4.994405 5.001147 24 C 3.979086 7.641930 11.141424 5.201253 6.619916 25 C 7.072264 5.396383 6.623940 4.017219 2.090271 26 C 4.702264 8.717122 12.437617 6.550937 7.703160 27 C 4.977245 8.088702 11.096350 4.950292 6.757407 28 C 6.077375 9.996807 13.545231 7.479425 8.732914 29 C 6.294722 9.451874 12.319136 6.119323 7.907635 30 C 6.767011 10.332577 13.496796 7.298324 8.829174 31 C 8.191564 11.724152 14.757886 8.525110 10.069683 32 H 2.767122 2.330295 6.076757 3.305078 4.107624 33 H 3.270307 3.895952 7.443229 2.597012 2.072898 34 H 3.416112 2.314080 6.347149 3.356093 2.059650 35 H 4.385211 4.943765 6.933984 2.538186 5.198792 36 H 4.784478 3.887825 5.443686 3.110895 5.176055 37 H 3.821703 4.585060 7.064812 3.852005 5.940641 38 H 5.207892 4.606868 6.389995 0.977358 2.436843 39 H 6.469674 4.494334 4.497723 2.325241 3.851216 40 H 6.938361 2.570340 2.609920 5.841463 5.229212 41 H 8.361000 5.195092 2.599159 4.755766 5.453672 42 H 5.866410 3.475898 6.139647 4.881690 2.131596 43 H 2.446068 6.819537 11.113694 6.185825 6.699410 44 H 8.005395 6.397225 7.120134 4.610691 3.131567 45 H 4.432921 8.676892 12.666697 7.031710 7.907823 46 H 4.909955 7.485487 10.183916 4.052499 6.152391 47 H 6.775322 10.844863 14.532411 8.508145 9.612569 48 H 7.118625 9.940195 12.447169 6.290931 8.248234 6 7 8 9 10 6 N 0.000000 7 N 5.089736 0.000000 8 N 6.962273 2.254271 0.000000 9 N 7.613654 10.719989 12.706945 0.000000 10 C 3.236101 2.974498 4.501572 10.399899 0.000000 11 C 2.497268 4.452079 5.944640 10.054080 1.562109 12 C 3.588662 2.428991 3.609082 10.455243 1.547260 13 C 4.676344 3.424755 4.416837 11.842261 1.535094 14 C 3.025966 5.383629 7.030084 10.099376 2.553950 15 C 1.299056 4.887191 6.495507 8.873631 2.558866 16 C 5.525414 4.317840 4.703357 12.940494 2.577667 17 C 5.504849 3.703325 4.731750 12.237659 2.548779 18 C 1.377625 5.989763 7.754675 6.865810 4.444784 19 C 6.855852 5.240327 5.256032 14.237135 3.867889 20 C 6.839910 4.732897 5.278799 13.590695 3.844865 21 C 6.058769 2.198944 1.324499 12.298696 3.606751 22 C 2.315191 6.470892 7.940559 7.774518 4.816376 23 C 7.399907 5.388168 5.502563 14.509867 4.332982 24 C 2.454882 6.711256 8.606187 5.395748 5.557882 25 C 6.398695 1.323689 1.353552 11.755198 4.127487 26 C 3.746159 7.843393 9.620052 4.833160 6.829814 27 C 2.830903 6.581597 8.659654 4.833696 5.643336 28 C 4.880747 8.714206 10.557434 3.511202 7.934424 29 C 4.216562 7.592974 9.686493 3.511404 6.934779 30 C 5.074059 8.606618 10.592682 2.591969 7.985320 31 C 6.468609 9.742845 11.734277 1.163411 9.304304 32 H 3.329296 4.966596 6.102449 10.940510 2.143366 33 H 2.969563 2.734581 4.159820 9.482974 2.160987 34 H 4.073779 3.303558 3.919816 11.139268 2.194416 35 H 2.799446 5.293510 7.178722 9.319654 2.834082 36 H 4.064429 5.510551 6.986978 11.066648 2.768377 37 H 3.256832 6.387287 7.988642 10.134066 3.502403 38 H 3.793468 1.917581 4.052116 9.746415 1.934177 39 H 5.279785 3.545464 4.959687 11.539020 2.710647 40 H 7.586646 6.078349 5.814876 15.074810 4.730524 41 H 7.581827 5.306069 5.861917 14.000958 4.714302 42 H 6.412335 3.228129 2.153226 12.904618 4.016953 43 H 3.359316 7.332666 8.684142 7.746327 5.836294 44 H 7.099936 2.103223 2.150471 11.915274 4.961059 45 H 4.111232 8.212671 9.824573 5.633536 7.107062 46 H 2.449644 5.895461 8.055315 5.652302 4.883991 47 H 5.847287 9.635906 11.396629 3.494429 8.904211 48 H 4.844799 7.772318 9.929592 3.495001 7.274249 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906224 3.070555 0.000000 15 C 1.505916 2.910921 3.876381 2.488147 0.000000 16 C 3.157683 3.105508 1.395984 3.814842 4.491103 17 C 3.574818 3.638274 1.397084 3.634971 4.922863 18 C 3.676253 4.457483 5.915102 4.280833 2.221027 19 C 4.438875 4.407601 2.451923 4.834529 5.829649 20 C 4.749214 4.804649 2.442783 4.687747 6.175916 21 C 4.910041 2.533988 3.634469 6.129087 5.439307 22 C 3.914219 4.586012 6.197350 4.757936 2.438770 23 C 5.074128 5.089102 2.797995 5.178467 6.532460 24 C 4.942931 5.584245 7.054897 5.333710 3.585188 25 C 5.644457 3.479007 4.239416 6.575180 6.147390 26 C 6.174395 6.688647 8.337764 6.626524 4.732203 27 C 5.224115 5.879713 7.088007 5.358428 4.123975 28 C 7.366480 7.826632 9.445930 7.698508 5.979959 29 C 6.587026 7.144935 8.358256 6.633245 5.509671 30 C 7.549173 8.031722 9.460626 7.706573 6.310350 31 C 8.923592 9.356276 10.761234 9.011734 7.720724 32 H 1.094141 2.814856 2.634797 2.149553 2.107356 33 H 2.795893 1.092971 3.466942 4.150199 2.577930 34 H 2.768170 1.089816 2.828857 4.236817 3.133907 35 H 2.167550 4.191153 3.542750 1.090972 2.748347 36 H 2.172171 4.239805 2.696166 1.092973 3.443070 37 H 2.164153 4.703089 4.011677 1.093112 2.718951 38 H 3.222966 2.410525 2.732880 3.787449 3.751572 39 H 3.767038 3.870681 2.131130 3.654321 4.951823 40 H 5.147835 5.092879 3.427757 5.607739 6.468711 41 H 5.633867 5.711215 3.427796 5.397231 7.034109 42 H 5.103306 2.873508 3.943819 6.408266 5.626382 43 H 4.947949 5.465538 7.199445 5.796874 3.498536 44 H 6.490811 4.462058 5.036969 7.289590 6.982589 45 H 6.362580 6.833747 8.594244 6.948770 4.863917 46 H 4.571320 5.317738 6.258398 4.576970 3.717018 47 H 8.305933 8.710421 10.422289 8.681962 6.876316 48 H 7.049433 7.600135 8.617929 6.949462 6.139876 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648147 6.826298 0.000000 19 C 1.385344 2.783685 8.007244 0.000000 20 C 2.759401 1.391805 8.161025 2.425656 0.000000 21 C 3.782373 4.309051 6.828252 4.544225 4.997722 22 C 6.662790 7.301176 1.373794 8.015700 8.567358 23 C 2.368734 2.386257 8.655553 1.387120 1.386284 24 C 7.925611 7.810044 1.470282 9.276367 9.178200 25 C 4.912537 4.341980 7.251118 5.585462 5.076445 26 C 9.127002 9.158051 2.511219 10.493988 10.524779 27 C 8.142626 7.608384 2.482821 9.441208 8.976433 28 C 10.326764 10.156553 3.780605 11.685639 11.535628 29 C 9.464152 8.777825 3.762843 10.745941 10.135700 30 C 10.483955 9.991978 4.273869 11.806121 11.364936 31 C 11.830719 11.211203 5.702408 13.138353 12.574304 32 H 2.737850 3.859102 4.307597 3.969866 4.826637 33 H 4.140043 4.492534 3.632622 5.471896 5.749119 34 H 2.893289 4.121992 4.799220 4.169378 5.116496 35 H 4.550615 3.846185 4.098477 5.568728 4.994168 36 H 3.347459 3.009943 5.347789 4.129462 3.849081 37 H 4.527768 4.636980 4.296864 5.489778 5.580048 38 H 4.022890 2.899624 4.939122 5.077610 4.220350 39 H 3.352806 1.084095 6.620288 3.867722 2.148174 40 H 2.152978 3.867071 8.657549 1.083442 3.411898 41 H 3.843479 2.165798 8.929877 3.401673 1.084156 42 H 3.715687 4.803233 7.103183 4.406097 5.371594 43 H 7.581586 8.340993 2.220599 8.923552 9.593709 44 H 5.798803 4.892130 7.953606 6.368399 5.533192 45 H 9.239639 9.540182 2.745861 10.611037 10.882796 46 H 7.393620 6.663081 2.671014 8.644846 8.016414 47 H 11.250686 11.179935 4.655730 12.619318 12.558684 48 H 9.812768 8.870104 4.630147 11.038627 10.193094 21 22 23 24 25 21 C 0.000000 22 C 6.876667 0.000000 23 C 5.078194 8.854900 0.000000 24 C 7.824546 2.538565 9.812290 0.000000 25 C 2.091044 7.662760 5.632873 7.947921 0.000000 26 C 8.829391 3.025452 11.106026 1.403794 9.023756 27 C 8.036729 3.778159 9.784856 1.403225 7.812060 28 C 9.876178 4.409446 12.213777 2.425970 9.857496 29 C 9.171515 4.960037 11.020367 2.426864 8.756557 30 C 10.036592 5.219098 12.180690 2.803779 9.740173 31 C 11.265778 6.624003 13.452516 4.232337 10.820404 32 H 4.950262 4.211220 4.844604 5.688425 6.038154 33 H 3.198082 3.824777 6.131998 4.665042 3.871317 34 H 2.646751 4.615217 5.107985 6.066450 4.137748 35 H 6.410846 4.871557 5.727257 4.901606 6.527966 36 H 6.153638 5.781588 4.315881 6.398574 6.582419 37 H 7.009741 4.634209 5.932771 5.355359 7.593266 38 H 3.677088 5.671055 5.124261 5.635874 3.138826 39 H 4.687623 7.285948 3.372894 7.435116 4.276395 40 H 5.058655 8.515405 2.162745 9.990312 6.336681 41 H 5.779252 9.440003 2.145544 9.850805 5.539174 42 H 1.081145 6.945194 5.176075 8.214166 3.150664 43 H 7.614928 1.080595 9.826307 2.948790 8.471286 44 H 3.136798 8.480354 6.223313 8.509435 1.081494 45 H 8.945904 2.727645 11.342289 2.165853 9.366226 46 H 7.472590 4.044674 8.889706 2.147374 7.147795 47 H 10.705034 5.068024 13.198561 3.408811 10.745042 48 H 9.527827 5.902218 11.180841 3.410001 8.893479 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810520 6.141348 8.078519 7.520933 8.394569 33 H 5.708473 5.023633 6.822072 6.258219 7.064788 34 H 7.066137 6.560644 8.293983 7.866505 8.653587 35 H 6.255846 4.669033 7.193442 5.858978 7.028347 36 H 7.707169 6.350329 8.764363 7.592875 8.719470 37 H 6.542102 5.514665 7.633468 6.769633 7.737487 38 H 6.934669 5.331740 7.797828 6.407124 7.572386 39 H 8.812592 7.055096 9.703369 8.132216 9.405381 40 H 11.149430 10.262793 12.389800 11.594969 12.599686 41 H 11.223682 9.517488 12.161552 10.599200 11.882315 42 H 9.151805 8.583833 10.278343 9.774307 10.567504 43 H 2.916970 4.325221 4.254001 5.325393 5.300533 44 H 9.582640 8.225939 10.304286 9.050057 10.063647 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384731 3.251651 0.000000 34 H 10.016902 2.606222 1.778850 0.000000 35 H 8.269251 3.059450 4.266814 4.749616 0.000000 36 H 9.998154 2.496747 4.716830 4.526859 1.776020 37 H 9.045027 2.473780 4.854937 4.877593 1.774120 38 H 8.742452 4.034330 2.601249 3.460970 3.493045 39 H 10.555971 4.319694 4.530223 4.581098 3.546430 40 H 13.958594 4.494193 6.149632 4.650786 6.437669 41 H 13.028837 5.806652 6.602043 6.115929 5.556299 42 H 11.842486 4.914958 3.580113 2.546625 6.846563 43 H 6.634820 5.143027 4.667085 5.398043 5.927119 44 H 11.047390 6.969087 4.766397 5.189974 7.122483 45 H 4.580812 6.844860 5.865946 7.050734 6.737441 46 H 4.596482 5.573981 4.588010 6.089647 3.781833 47 H 2.676232 8.956399 7.684985 9.113140 8.222527 48 H 2.676185 8.049028 6.780210 8.413685 6.059124 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990466 4.822309 0.000000 39 H 3.172056 4.712605 2.411792 0.000000 40 H 4.930494 6.132250 6.056359 4.951074 0.000000 41 H 4.521865 6.288922 4.768183 2.498500 4.300606 42 H 6.420146 7.187047 4.508409 5.357732 4.702292 43 H 6.815455 5.592487 6.667509 8.347243 9.355079 44 H 7.266481 8.338999 3.662839 4.660637 7.154879 45 H 8.032659 6.783780 7.431957 9.306735 11.177782 46 H 5.500005 4.867032 4.470237 6.054597 9.518133 47 H 9.758734 8.563435 8.810134 10.753480 13.285553 48 H 7.825692 7.159895 6.524611 8.119392 11.945061 41 42 43 44 45 41 H 0.000000 42 H 6.242889 0.000000 43 H 10.485530 7.610389 0.000000 44 H 5.806694 4.167878 9.291150 0.000000 45 H 11.654268 9.146209 2.249356 10.006795 0.000000 46 H 8.509499 8.080044 4.798973 7.538529 4.298493 47 H 13.207011 11.060168 4.700288 11.197317 2.451451 48 H 10.551789 10.217121 6.348166 9.072398 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478873 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741413 0.0622869 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2535065012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2099. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1639 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2099. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000481 -0.000003177 -0.000002069 2 9 0.000000299 -0.000002311 -0.000000765 3 9 -0.000000179 0.000001437 -0.000000239 4 8 -0.000000231 0.000001547 0.000000640 5 7 -0.000000022 -0.000000900 0.000002907 6 7 0.000000050 -0.000000220 -0.000001316 7 7 -0.000000162 0.000000358 0.000003842 8 7 -0.000000041 -0.000001104 0.000005333 9 7 -0.000000343 0.000002378 0.000000027 10 6 -0.000000049 0.000000091 0.000000081 11 6 0.000000141 -0.000000405 -0.000001706 12 6 0.000000107 -0.000001338 0.000001297 13 6 -0.000000068 0.000000395 0.000000031 14 6 -0.000000041 0.000001099 -0.000002845 15 6 0.000000138 -0.000001031 -0.000001707 16 6 0.000000183 -0.000000751 -0.000000507 17 6 -0.000000232 0.000002008 0.000000370 18 6 0.000000283 -0.000001242 -0.000001433 19 6 0.000000028 -0.000000470 -0.000000548 20 6 -0.000000250 0.000002369 0.000000249 21 6 0.000000077 -0.000001966 0.000003824 22 6 0.000000396 -0.000002770 -0.000001835 23 6 -0.000000139 0.000001076 -0.000000083 24 6 0.000000069 -0.000000449 -0.000001181 25 6 -0.000000182 0.000000175 0.000005022 26 6 0.000000210 -0.000001355 -0.000001283 27 6 -0.000000135 0.000001192 -0.000000666 28 6 0.000000081 -0.000000641 -0.000000936 29 6 -0.000000272 0.000001944 -0.000000463 30 6 -0.000000154 0.000001009 -0.000000493 31 6 0.000000005 0.000001880 -0.000000368 32 1 0.000000239 -0.000001343 -0.000002124 33 1 0.000000127 -0.000001507 0.000001427 34 1 0.000000269 -0.000002498 0.000000875 35 1 -0.000000163 0.000002070 -0.000002438 36 1 -0.000000086 0.000001576 -0.000002919 37 1 0.000000069 0.000000704 -0.000004107 38 1 -0.000000228 0.000001533 0.000001780 39 1 -0.000000379 0.000002960 0.000000652 40 1 0.000000211 -0.000001442 -0.000000834 41 1 -0.000000448 0.000003582 0.000000523 42 1 0.000000226 -0.000003028 0.000003438 43 1 0.000000469 -0.000003801 -0.000002057 44 1 -0.000000367 0.000001223 0.000006066 45 1 0.000000373 -0.000002652 -0.000001594 46 1 -0.000000206 0.000001894 -0.000000672 47 1 0.000000211 -0.000001339 -0.000001070 48 1 -0.000000362 0.000003243 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001643 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 0.000000032 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= 4.23D-11 DEPred=-1.59D-11 R=-2.66D+00 Trust test=-2.66D+00 RLast= 2.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-2.40608184D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35233 0.64767 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 -0.00000 0.00000 2.53426 R5 2.65697 0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 0.00000 2.06763 R22 2.06541 -0.00000 0.00000 -0.00000 0.00000 2.06541 R23 2.05945 -0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 -0.00000 0.00000 2.04373 R43 2.61718 0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04852 0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 -0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 -0.00000 0.00000 2.69958 A1 1.56321 0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 -0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 -0.00000 1.79363 A8 1.79182 0.00000 -0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 0.00000 -0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 0.00000 -0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 0.00000 1.94532 A26 1.90527 0.00000 -0.00000 0.00000 -0.00000 1.90527 A27 2.14809 0.00000 -0.00000 0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89932 -0.00000 -0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 -0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12542 0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 0.00000 -0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09830 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 0.00000 0.00000 -0.00000 0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14046 -0.00000 0.00001 0.00000 0.00001 3.14047 D5 -2.80481 0.00000 -0.00000 0.00000 -0.00000 -2.80481 D6 -0.72555 -0.00000 -0.00000 0.00000 -0.00000 -0.72556 D7 1.39688 0.00000 -0.00000 0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 0.00000 -0.00000 2.12778 D14 -2.06822 -0.00000 -0.00000 0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 0.00000 -0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 0.00000 -0.00000 0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 -0.00000 0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 0.00000 0.00000 0.00547 D23 -3.13710 -0.00000 -0.00001 0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00001 0.00000 -0.00000 -0.92453 D31 1.24661 -0.00000 -0.00001 0.00000 -0.00000 1.24660 D32 -2.98884 -0.00000 -0.00001 0.00000 -0.00000 -2.98885 D33 -2.99463 -0.00000 -0.00001 0.00000 -0.00000 -2.99463 D34 -0.82350 -0.00000 -0.00001 0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00001 0.00000 -0.00000 1.22424 D36 1.17168 -0.00000 -0.00001 0.00000 -0.00000 1.17167 D37 -2.94038 0.00000 -0.00001 0.00000 -0.00000 -2.94038 D38 -0.89264 -0.00000 -0.00001 0.00000 -0.00000 -0.89264 D39 1.15747 0.00000 0.00000 -0.00000 0.00000 1.15747 D40 -0.92716 -0.00000 0.00000 -0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 -0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 0.00000 -3.07503 D43 1.12352 0.00000 0.00000 -0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 -0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 0.00000 -0.00000 1.12354 D51 -2.01309 -0.00000 -0.00000 0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 -0.00000 0.00000 -0.00000 -0.98932 D53 2.15723 0.00000 -0.00000 0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 0.00000 -0.00000 -3.06324 D57 -1.07252 0.00000 -0.00000 0.00000 -0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 -0.00000 0.00000 -0.00000 -1.02574 D63 1.92722 -0.00000 -0.00002 0.00001 -0.00002 1.92720 D64 -1.24571 -0.00000 -0.00002 0.00001 -0.00002 -1.24573 D65 -2.17263 -0.00000 -0.00002 0.00000 -0.00002 -2.17265 D66 0.93762 -0.00000 -0.00002 0.00001 -0.00002 0.93761 D67 -0.11048 -0.00000 -0.00002 0.00000 -0.00002 -0.11050 D68 2.99977 -0.00000 -0.00002 0.00001 -0.00002 2.99975 D69 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 0.00000 0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 0.00000 0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 -0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00787 0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13868 0.00000 -0.00001 -0.00000 -0.00001 3.13867 D87 -3.14055 0.00000 0.00001 -0.00000 0.00001 -3.14054 D88 -0.00185 0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12043 -0.00000 -0.00006 -0.00000 -0.00006 -3.12049 D90 0.02149 -0.00000 -0.00006 -0.00000 -0.00006 0.02143 D91 0.02006 -0.00000 -0.00006 -0.00000 -0.00006 0.02000 D92 -3.12121 -0.00000 -0.00006 -0.00000 -0.00007 -3.12128 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D102 0.00200 -0.00000 -0.00001 0.00000 -0.00001 0.00200 D103 0.00027 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13991 0.00000 -0.00001 -0.00000 -0.00001 -3.13992 D105 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00063 0.00000 0.00000 -0.00000 0.00000 0.00063 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13987 -0.00000 0.00001 0.00000 0.00001 3.13988 D112 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000329 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.484319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713812 2.562428 2 9 0 -3.569247 -1.143943 1.731360 3 9 0 -7.010179 -1.112382 -1.438980 4 8 0 -0.873665 0.291246 -1.258027 5 7 0 -2.131448 2.040656 0.731672 6 7 0 1.550466 -1.017453 0.229477 7 7 0 -1.824175 2.743494 -0.380991 8 7 0 -3.485705 3.761335 0.752613 9 7 0 8.661914 0.927609 -1.670996 10 6 0 -1.561454 -0.209449 -0.138605 11 6 0 -0.886590 -1.561883 0.255940 12 6 0 -1.438689 0.801549 1.026223 13 6 0 -3.038261 -0.457419 -0.476341 14 6 0 -0.805200 -2.513062 -0.941171 15 6 0 0.478579 -1.382909 0.865910 16 6 0 -3.968997 -0.908053 0.461439 17 6 0 -3.519368 -0.241682 -1.770110 18 6 0 2.652341 -0.968168 1.054882 19 6 0 -5.304114 -1.135594 0.170123 20 6 0 -4.850935 -0.455921 -2.113839 21 6 0 -3.122934 2.659245 1.391432 22 6 0 2.404349 -1.315436 2.360721 23 6 0 -5.722303 -0.899857 -1.131279 24 6 0 3.949159 -0.565487 0.491109 25 6 0 -2.666615 3.762959 -0.324974 26 6 0 5.113460 -0.519735 1.274019 27 6 0 4.034967 -0.215362 -0.865022 28 6 0 6.325592 -0.137013 0.724149 29 6 0 5.242147 0.168976 -1.426810 30 6 0 6.397459 0.210562 -0.633502 31 6 0 7.645500 0.605752 -1.205339 32 1 0 -1.526750 -2.011921 1.020665 33 1 0 -0.380782 1.026745 1.183401 34 1 0 -1.859951 0.400839 1.947997 35 1 0 -0.152254 -2.099687 -1.711238 36 1 0 -1.796767 -2.677410 -1.370560 37 1 0 -0.403631 -3.479074 -0.624222 38 1 0 -1.072797 1.246437 -1.314467 39 1 0 -2.815692 0.097114 -2.521988 40 1 0 -5.988986 -1.483991 0.933941 41 1 0 -5.210757 -0.284946 -3.122149 42 1 0 -3.536263 2.282178 2.316556 43 1 0 3.087457 -1.360545 3.196791 44 1 0 -2.681005 4.529525 -1.087732 45 1 0 5.079887 -0.786038 2.325156 46 1 0 3.137049 -0.249061 -1.471432 47 1 0 7.218678 -0.105815 1.339011 48 1 0 5.296464 0.437705 -2.476462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610614 4.273449 6.297596 0.000000 5 N 5.075422 3.634324 6.201242 2.932806 0.000000 6 N 2.562361 5.336957 8.722236 3.130779 4.812559 7 N 5.930103 4.755992 6.548416 2.772396 1.351449 8 N 7.155961 5.002667 6.401415 4.786120 2.189792 9 N 9.352613 12.863461 15.806008 9.565708 11.113430 10 C 3.861231 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369705 2.392980 3.841130 12 C 3.672127 2.970090 6.386068 2.407791 1.449849 13 C 5.017569 2.372173 4.139056 2.420126 2.919244 14 C 3.916345 4.081282 6.380555 2.822982 5.029282 15 C 1.749924 4.146204 7.840102 3.023652 4.307094 16 C 5.229516 1.352089 3.591953 3.738444 3.484896 17 C 6.259359 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260724 9.980202 4.400954 5.660576 19 C 6.536791 2.333944 2.345295 4.868713 4.524347 20 C 7.405311 4.111162 2.355570 4.136345 4.661056 21 C 5.958792 3.844344 6.111225 4.205504 1.342007 22 C 1.711966 6.009105 10.154422 5.140247 5.872870 23 C 7.497864 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641940 11.141428 5.201260 6.619942 25 C 7.072241 5.396382 6.623935 4.017219 2.090271 26 C 4.702263 8.717121 12.437613 6.550925 7.703144 27 C 4.977246 8.088728 11.096365 4.950331 6.757493 28 C 6.077374 9.996810 13.545230 7.479421 8.732916 29 C 6.294723 9.451902 12.319152 6.119362 7.907725 30 C 6.767011 10.332593 13.496805 7.298342 8.829224 31 C 8.191564 11.724171 14.757896 8.525131 10.069740 32 H 2.767123 2.330294 6.076761 3.305078 4.107622 33 H 3.270284 3.895953 7.443229 2.597011 2.072897 34 H 3.416093 2.314082 6.347149 3.356093 2.059650 35 H 4.385219 4.943760 6.933976 2.538188 5.198794 36 H 4.784486 3.887816 5.443681 3.110900 5.176054 37 H 3.821720 4.585055 7.064810 3.852007 5.940642 38 H 5.207875 4.606868 6.389995 0.977358 2.436843 39 H 6.469668 4.494334 4.497723 2.325242 3.851213 40 H 6.938361 2.570340 2.609920 5.841463 5.229211 41 H 8.360997 5.195092 2.599159 4.755766 5.453669 42 H 5.866390 3.475895 6.139640 4.881689 2.131596 43 H 2.446068 6.819539 11.113695 6.185815 6.699399 44 H 8.005373 6.397225 7.120129 4.610692 3.131567 45 H 4.432918 8.676878 12.666685 7.031680 7.907764 46 H 4.909958 7.485526 10.183939 4.052567 6.152522 47 H 6.775320 10.844859 14.532405 8.508131 9.612547 48 H 7.118627 9.940232 12.447193 6.290988 8.248360 6 7 8 9 10 6 N 0.000000 7 N 5.089754 0.000000 8 N 6.962292 2.254271 0.000000 9 N 7.613655 10.720057 12.707027 0.000000 10 C 3.236109 2.974499 4.501571 10.399921 0.000000 11 C 2.497268 4.452080 5.944639 10.054082 1.562109 12 C 3.588679 2.428991 3.609082 10.455288 1.547260 13 C 4.676348 3.424754 4.416834 11.842280 1.535094 14 C 3.025959 5.383631 7.030083 10.099361 2.553950 15 C 1.299056 4.887191 6.495509 8.873632 2.558866 16 C 5.525419 4.317840 4.703354 12.940512 2.577667 17 C 5.504851 3.703323 4.731744 12.237675 2.548779 18 C 1.377625 5.989772 7.754688 6.865810 4.444787 19 C 6.855855 5.240326 5.256027 14.237151 3.867889 20 C 6.839911 4.732895 5.278792 13.590708 3.844865 21 C 6.058789 2.198944 1.324499 12.298767 3.606749 22 C 2.315191 6.470882 7.940551 7.774517 4.816371 23 C 7.399910 5.388166 5.502556 14.509880 4.332982 24 C 2.454883 6.711282 8.606217 5.395748 5.557891 25 C 6.398714 1.323689 1.353553 11.755278 4.127486 26 C 3.746160 7.843374 9.620035 4.833160 6.829807 27 C 2.830904 6.581692 8.659756 4.833696 5.643371 28 C 4.880748 8.714205 10.557437 3.511202 7.934424 29 C 4.216563 7.593075 9.686606 3.511404 6.934815 30 C 5.074061 8.606671 10.592745 2.591969 7.985338 31 C 6.468611 9.742907 11.734351 1.163411 9.304325 32 H 3.329295 4.966596 6.102446 10.940509 2.143366 33 H 2.969586 2.734581 4.159820 9.483025 2.160987 34 H 4.073795 3.303558 3.919816 11.139310 2.194416 35 H 2.799440 5.293513 7.178721 9.319640 2.834082 36 H 4.064424 5.510553 6.986974 11.066635 2.768378 37 H 3.256820 6.387289 7.988641 10.134036 3.502403 38 H 3.793478 1.917583 4.052117 9.746454 1.934177 39 H 5.279787 3.545462 4.959682 11.539035 2.710647 40 H 7.586650 6.078348 5.814872 15.074826 4.730523 41 H 7.581827 5.306066 5.861909 14.000969 4.714302 42 H 6.412354 3.228129 2.153226 12.904688 4.016951 43 H 3.359316 7.332653 8.684131 7.746326 5.836289 44 H 7.099954 2.103223 2.150471 11.915360 4.961059 45 H 4.111233 8.212606 9.824503 5.633536 7.107038 46 H 2.449645 5.895608 8.055466 5.652301 4.884048 47 H 5.847288 9.635879 11.396602 3.494429 8.904202 48 H 4.844801 7.772462 9.929750 3.495001 7.274299 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070553 0.000000 15 C 1.505916 2.910923 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814837 4.491105 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457493 5.915104 4.280831 2.221027 19 C 4.438875 4.407601 2.451923 4.834524 5.829651 20 C 4.749214 4.804648 2.442783 4.687745 6.175916 21 C 4.910040 2.533988 3.634466 6.129085 5.439309 22 C 3.914219 4.586006 6.197347 4.757940 2.438770 23 C 5.074129 5.089101 2.797995 5.178463 6.532461 24 C 4.942932 5.584267 7.054904 5.333704 3.585188 25 C 5.644457 3.479007 4.239414 6.575181 6.147391 26 C 6.174395 6.688636 8.337758 6.626534 4.732203 27 C 5.224116 5.879780 7.088033 5.358398 4.123976 28 C 7.366481 7.826634 9.445929 7.698512 5.979959 29 C 6.587028 7.145004 8.358284 6.633217 5.509672 30 C 7.549175 8.031760 9.460640 7.706561 6.310351 31 C 8.923594 9.356318 10.761251 9.011721 7.720725 32 H 1.094141 2.814854 2.634800 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150202 2.577933 34 H 2.768170 1.089816 2.828858 4.236816 3.133910 35 H 2.167550 4.191155 3.542746 1.090972 2.748347 36 H 2.172171 4.239805 2.696163 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787452 3.751569 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147834 5.092879 3.427757 5.607733 6.468713 41 H 5.633869 5.711214 3.427796 5.397230 7.034109 42 H 5.103304 2.873507 3.943815 6.408262 5.626385 43 H 4.947948 5.465530 7.199442 5.796879 3.498536 44 H 6.490811 4.462057 5.036967 7.289592 6.982590 45 H 6.362581 6.833702 8.594225 6.948795 4.863917 46 H 4.571322 5.317841 6.258440 4.576920 3.717020 47 H 8.305935 8.710405 10.422281 8.681975 6.876317 48 H 7.049435 7.600228 8.617968 6.949421 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648151 6.826298 0.000000 19 C 1.385344 2.783685 8.007247 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782370 4.309047 6.828264 4.544221 4.997716 22 C 6.662790 7.301173 1.373794 8.015701 8.567356 23 C 2.368734 2.386257 8.655555 1.387120 1.386284 24 C 7.925618 7.810048 1.470282 9.276374 9.178203 25 C 4.912535 4.341976 7.251129 5.585458 5.076440 26 C 9.126999 9.158043 2.511219 10.493985 10.524772 27 C 8.142651 7.608406 2.482821 9.441228 8.976451 28 C 10.326766 10.156550 3.780605 11.685640 11.535625 29 C 9.464177 8.777849 3.762843 10.745963 10.135719 30 C 10.483969 9.991990 4.273869 11.806133 11.364945 31 C 11.830735 11.211217 5.702408 13.138367 12.574316 32 H 2.737852 3.859106 4.307597 3.969868 4.826641 33 H 4.140044 4.492533 3.632635 5.471896 5.749118 34 H 2.893290 4.121992 4.799230 4.169379 5.116496 35 H 4.550609 3.846181 4.098476 5.568721 4.994163 36 H 3.347451 3.009944 5.347788 4.129454 3.849080 37 H 4.527764 4.636980 4.296859 5.489774 5.580048 38 H 4.022890 2.899624 4.939124 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867723 2.148174 40 H 2.152978 3.867071 8.657553 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715682 4.803228 7.103196 4.406091 5.371587 43 H 7.581586 8.340989 2.220599 8.923553 9.593707 44 H 5.798802 4.892126 7.953616 6.368396 5.533187 45 H 9.239623 9.540163 2.745860 10.611024 10.882779 46 H 7.393656 6.663118 2.671015 8.644876 8.016444 47 H 11.250680 11.179925 4.655730 12.619314 12.558675 48 H 9.812803 8.870140 4.630147 11.038657 10.193124 21 22 23 24 25 21 C 0.000000 22 C 6.876661 0.000000 23 C 5.078188 8.854899 0.000000 24 C 7.824575 2.538564 9.812295 0.000000 25 C 2.091044 7.662750 5.632869 7.947950 0.000000 26 C 8.829377 3.025450 11.106022 1.403794 9.023737 27 C 8.036821 3.778160 9.784873 1.403225 7.812163 28 C 9.876182 4.409444 12.213776 2.425971 9.857496 29 C 9.171614 4.960037 11.020386 2.426864 8.756670 30 C 10.036648 5.219097 12.180700 2.803779 9.740234 31 C 11.265843 6.624003 13.452528 4.232337 10.820477 32 H 4.950259 4.211220 4.844608 5.688424 6.038152 33 H 3.198082 3.824768 6.131997 4.665068 3.871317 34 H 2.646750 4.615213 5.107986 6.066470 4.137748 35 H 6.410845 4.871562 5.727250 4.901601 6.527968 36 H 6.153633 5.781591 4.315876 6.398569 6.582419 37 H 7.009739 4.634216 5.932769 5.355346 7.593267 38 H 3.677088 5.671044 5.124260 5.635886 3.138827 39 H 4.687619 7.285943 3.372894 7.435119 4.276390 40 H 5.058651 8.515408 2.162745 9.990318 6.336679 41 H 5.779246 9.440000 2.145544 9.850807 5.539168 42 H 1.081145 6.945189 5.176069 8.214195 3.150664 43 H 7.614919 1.080595 9.826307 2.948790 8.471274 44 H 3.136799 8.480343 6.223309 8.509463 1.081494 45 H 8.945842 2.727642 11.342276 2.165853 9.366155 46 H 7.472726 4.044676 8.889734 2.147374 7.147950 47 H 10.705011 5.068022 13.198555 3.408811 10.745012 48 H 9.527965 5.902218 11.180869 3.410001 8.893641 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141346 8.078519 7.520931 8.394569 33 H 5.708460 5.023715 6.822075 6.258299 7.064832 34 H 7.066128 6.560704 8.293986 7.866567 8.653622 35 H 6.255858 4.669002 7.193448 5.858950 7.028337 36 H 7.707178 6.350304 8.764367 7.592850 8.719460 37 H 6.542117 5.514612 7.633473 6.769580 7.737463 38 H 6.934652 5.331802 7.797824 6.407188 7.572416 39 H 8.812583 7.055119 9.703365 8.132241 9.405392 40 H 11.149428 10.262812 12.389802 11.594989 12.599699 41 H 11.223675 9.517503 12.161548 10.599217 11.882322 42 H 9.151793 8.583920 10.278348 9.774400 10.567558 43 H 2.916968 4.325221 4.253998 5.325393 5.300532 44 H 9.582619 8.226046 10.304285 9.050177 10.063711 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384779 3.251649 0.000000 34 H 10.016941 2.606219 1.778850 0.000000 35 H 8.269239 3.059450 4.266819 4.749617 0.000000 36 H 9.998142 2.496747 4.716831 4.526857 1.776020 37 H 9.044999 2.473780 4.854939 4.877592 1.774120 38 H 8.742488 4.034330 2.601248 3.460971 3.493047 39 H 10.555984 4.319698 4.530222 4.581098 3.546428 40 H 13.958608 4.494194 6.149632 4.650787 6.437662 41 H 13.028847 5.806657 6.602042 6.115929 5.556294 42 H 11.842550 4.914954 3.580114 2.546625 6.846561 43 H 6.634819 5.143026 4.667074 5.398037 5.927125 44 H 11.047467 6.969086 4.766396 5.189974 7.122485 45 H 4.580812 6.844862 5.865892 7.050693 6.737466 46 H 4.596482 5.573979 4.588133 6.089735 3.781777 47 H 2.676233 8.956400 7.684966 9.113126 8.222542 48 H 2.676185 8.049026 6.780317 8.413767 6.059081 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990471 4.822311 0.000000 39 H 3.172062 4.712608 2.411791 0.000000 40 H 4.930484 6.132245 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300606 42 H 6.420140 7.187044 4.508409 5.357727 4.702287 43 H 6.815459 5.592495 6.667497 8.347237 9.355081 44 H 7.266483 8.339001 3.662841 4.660632 7.154877 45 H 8.032682 6.783822 7.431913 9.306714 11.177771 46 H 5.499963 4.866946 4.470342 6.054637 9.518161 47 H 9.758746 8.563455 8.810113 10.753468 13.285550 48 H 7.825656 7.159821 6.524705 8.119430 11.945089 41 42 43 44 45 41 H 0.000000 42 H 6.242882 0.000000 43 H 10.485527 7.610383 0.000000 44 H 5.806688 4.167878 9.291137 0.000000 45 H 11.654252 9.146151 2.249351 10.006721 0.000000 46 H 8.509525 8.080169 4.798975 7.538691 4.298494 47 H 13.207002 11.060148 4.700285 11.197285 2.451451 48 H 10.551816 10.217249 6.348166 9.072573 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741420 0.0622866 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2527552280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3056. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3058 1963. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3144 592. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000515 -0.000003126 -0.000002082 2 9 0.000000298 -0.000002306 -0.000000793 3 9 -0.000000190 0.000001429 -0.000000243 4 8 -0.000000207 0.000001517 0.000000625 5 7 -0.000000029 -0.000000943 0.000002932 6 7 0.000000130 -0.000000197 -0.000001420 7 7 -0.000000182 0.000000286 0.000003833 8 7 -0.000000089 -0.000001092 0.000005285 9 7 -0.000000314 0.000002409 0.000000009 10 6 -0.000000068 0.000000086 0.000000063 11 6 0.000000088 -0.000000393 -0.000001710 12 6 0.000000088 -0.000001308 0.000001306 13 6 -0.000000088 0.000000393 0.000000040 14 6 -0.000000046 0.000001090 -0.000002838 15 6 0.000000090 -0.000001096 -0.000001615 16 6 0.000000156 -0.000000747 -0.000000503 17 6 -0.000000194 0.000001993 0.000000400 18 6 0.000000252 -0.000001225 -0.000001342 19 6 0.000000094 -0.000000465 -0.000000499 20 6 -0.000000271 0.000002369 0.000000231 21 6 0.000000162 -0.000001967 0.000003816 22 6 0.000000372 -0.000002816 -0.000001871 23 6 -0.000000135 0.000001091 -0.000000099 24 6 0.000000087 -0.000000453 -0.000001164 25 6 -0.000000198 0.000000278 0.000005072 26 6 0.000000208 -0.000001372 -0.000001269 27 6 -0.000000127 0.000001210 -0.000000698 28 6 0.000000109 -0.000000661 -0.000000937 29 6 -0.000000268 0.000001977 -0.000000480 30 6 -0.000000148 0.000001010 -0.000000502 31 6 -0.000000064 0.000001840 -0.000000321 32 1 0.000000243 -0.000001342 -0.000002138 33 1 0.000000130 -0.000001503 0.000001434 34 1 0.000000273 -0.000002501 0.000000877 35 1 -0.000000149 0.000002076 -0.000002452 36 1 -0.000000078 0.000001579 -0.000002913 37 1 0.000000068 0.000000715 -0.000004102 38 1 -0.000000237 0.000001530 0.000001788 39 1 -0.000000386 0.000002948 0.000000640 40 1 0.000000199 -0.000001437 -0.000000841 41 1 -0.000000448 0.000003581 0.000000515 42 1 0.000000238 -0.000003020 0.000003419 43 1 0.000000485 -0.000003813 -0.000002054 44 1 -0.000000363 0.000001207 0.000006067 45 1 0.000000371 -0.000002663 -0.000001606 46 1 -0.000000213 0.000001925 -0.000000659 47 1 0.000000207 -0.000001353 -0.000001074 48 1 -0.000000371 0.000003259 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000023 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= -5.46D-12 DEPred=-2.48D-11 R= 2.20D-01 Trust test= 2.20D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-6.15450307D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69706 0.30294 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 -0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 -0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 -0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 -0.00000 0.00000 2.50294 R14 2.55784 0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63013 0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 -0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 -0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 -0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 -0.00000 0.00000 -0.00000 1.92018 A19 1.89867 0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 0.00000 1.87693 A24 1.89620 0.00000 -0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 -0.00000 0.00000 0.00000 1.94532 A26 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90527 A27 2.14809 -0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 -0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 -0.00000 0.00000 -0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 0.00000 -0.00000 0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 -0.00000 0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 0.00000 -0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 -0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 -0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 0.00000 -0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00000 -0.00000 -0.01046 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 -0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00000 -0.00000 -0.92453 D31 1.24660 -0.00000 0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 0.00000 0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99463 0.00000 0.00000 -0.00000 -0.00000 -2.99463 D34 -0.82350 -0.00000 0.00000 -0.00000 -0.00000 -0.82350 D35 1.22424 0.00000 0.00000 -0.00000 -0.00000 1.22424 D36 1.17167 -0.00000 0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00000 -0.00000 -2.94038 D38 -0.89264 0.00000 0.00000 -0.00000 -0.00000 -0.89264 D39 1.15747 -0.00000 -0.00000 0.00000 0.00000 1.15747 D40 -0.92716 -0.00000 -0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 0.00000 -0.00000 0.00000 0.04713 D50 1.12354 0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98932 D53 2.15723 -0.00000 0.00000 -0.00000 0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92720 0.00000 0.00001 -0.00001 -0.00000 1.92720 D64 -1.24573 -0.00000 0.00001 -0.00001 -0.00000 -1.24574 D65 -2.17265 0.00000 0.00001 -0.00001 -0.00000 -2.17265 D66 0.93761 -0.00000 0.00001 -0.00001 -0.00000 0.93760 D67 -0.11050 0.00000 0.00001 -0.00001 -0.00000 -0.11050 D68 2.99975 -0.00000 0.00001 -0.00001 -0.00000 2.99975 D69 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 -0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13868 D87 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12049 0.00000 0.00002 0.00000 0.00002 -3.12046 D90 0.02143 0.00000 0.00002 0.00000 0.00002 0.02145 D91 0.02000 0.00000 0.00002 0.00000 0.00002 0.02002 D92 -3.12128 0.00000 0.00002 0.00000 0.00002 -3.12125 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 0.00000 -3.14101 D102 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13991 D105 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00063 0.00000 -0.00000 0.00000 -0.00000 0.00063 D107 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.297451D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713800 2.562433 2 9 0 -3.569247 -1.143941 1.731360 3 9 0 -7.010175 -1.112393 -1.438985 4 8 0 -0.873665 0.291249 -1.258025 5 7 0 -2.131453 2.040659 0.731670 6 7 0 1.550468 -1.017449 0.229480 7 7 0 -1.824181 2.743496 -0.380993 8 7 0 -3.485716 3.761334 0.752607 9 7 0 8.661917 0.927599 -1.671001 10 6 0 -1.561454 -0.209446 -0.138604 11 6 0 -0.886589 -1.561878 0.255944 12 6 0 -1.438692 0.801554 1.026223 13 6 0 -3.038260 -0.457419 -0.476341 14 6 0 -0.805197 -2.513059 -0.941165 15 6 0 0.478580 -1.382902 0.865914 16 6 0 -3.968997 -0.908054 0.461438 17 6 0 -3.519366 -0.241684 -1.770111 18 6 0 2.652343 -0.968164 1.054885 19 6 0 -5.304113 -1.135599 0.170121 20 6 0 -4.850932 -0.455927 -2.113841 21 6 0 -3.122943 2.659245 1.391428 22 6 0 2.404350 -1.315427 2.360725 23 6 0 -5.722301 -0.899864 -1.131282 24 6 0 3.949161 -0.565487 0.491110 25 6 0 -2.666624 3.762959 -0.324979 26 6 0 5.113468 -0.519760 1.274013 27 6 0 4.034964 -0.215341 -0.865016 28 6 0 6.325600 -0.137041 0.724142 29 6 0 5.242144 0.168995 -1.426806 30 6 0 6.397462 0.210557 -0.633504 31 6 0 7.645503 0.605744 -1.205343 32 1 0 -1.526748 -2.011916 1.020670 33 1 0 -0.380786 1.026752 1.183403 34 1 0 -1.859955 0.400844 1.947998 35 1 0 -0.152253 -2.099686 -1.711233 36 1 0 -1.796764 -2.677410 -1.370553 37 1 0 -0.403626 -3.479070 -0.624214 38 1 0 -1.072799 1.246440 -1.314466 39 1 0 -2.815690 0.097112 -2.521988 40 1 0 -5.988984 -1.483996 0.933938 41 1 0 -5.210753 -0.284955 -3.122152 42 1 0 -3.536273 2.282179 2.316552 43 1 0 3.087458 -1.360532 3.196795 44 1 0 -2.681014 4.529524 -1.087738 45 1 0 5.079900 -0.786082 2.325145 46 1 0 3.137041 -0.249022 -1.471421 47 1 0 7.218691 -0.105862 1.338998 48 1 0 5.296457 0.437741 -2.476454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610613 4.273448 6.297596 0.000000 5 N 5.075421 3.634324 6.201243 2.932806 0.000000 6 N 2.562361 5.336959 8.722236 3.130780 4.812563 7 N 5.930102 4.755992 6.548417 2.772396 1.351449 8 N 7.155961 5.002666 6.401414 4.786119 2.189792 9 N 9.352614 12.863464 15.806007 9.565710 11.113441 10 C 3.861230 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672126 2.970090 6.386068 2.407791 1.449849 13 C 5.017570 2.372172 4.139056 2.420126 2.919244 14 C 3.916346 4.081280 6.380552 2.822983 5.029282 15 C 1.749924 4.146204 7.840102 3.023651 4.307095 16 C 5.229517 1.352089 3.591953 3.738444 3.484896 17 C 6.259359 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260727 9.980202 4.400955 5.660582 19 C 6.536792 2.333944 2.345295 4.868713 4.524347 20 C 7.405311 4.111162 2.355570 4.136345 4.661056 21 C 5.958791 3.844343 6.111225 4.205503 1.342007 22 C 1.711966 6.009107 10.154423 5.140247 5.872873 23 C 7.497865 3.590255 1.341071 4.994405 5.001145 24 C 3.979086 7.641943 11.141428 5.201262 6.619950 25 C 7.072241 5.396382 6.623935 4.017219 2.090271 26 C 4.702263 8.717128 12.437617 6.550933 7.703166 27 C 4.977246 8.088726 11.096362 4.950326 6.757488 28 C 6.077375 9.996817 13.545233 7.479428 8.732937 29 C 6.294723 9.451901 12.319149 6.119358 7.907722 30 C 6.767011 10.332596 13.496805 7.298344 8.829234 31 C 8.191564 11.724173 14.757896 8.525133 10.069750 32 H 2.767123 2.330292 6.076760 3.305078 4.107621 33 H 3.270282 3.895953 7.443229 2.597011 2.072897 34 H 3.416093 2.314082 6.347150 3.356093 2.059650 35 H 4.385220 4.943758 6.933972 2.538189 5.198794 36 H 4.784486 3.887813 5.443677 3.110903 5.176054 37 H 3.821721 4.585054 7.064808 3.852008 5.940642 38 H 5.207874 4.606868 6.389996 0.977358 2.436843 39 H 6.469668 4.494334 4.497723 2.325242 3.851214 40 H 6.938362 2.570340 2.609920 5.841463 5.229211 41 H 8.360997 5.195092 2.599159 4.755766 5.453670 42 H 5.866390 3.475894 6.139639 4.881688 2.131596 43 H 2.446067 6.819541 11.113696 6.185815 6.699402 44 H 8.005372 6.397224 7.120129 4.610692 3.131567 45 H 4.432919 8.676888 12.666691 7.031692 7.907796 46 H 4.909957 7.485519 10.183932 4.052554 6.152502 47 H 6.775321 10.844869 14.532410 8.508140 9.612575 48 H 7.118626 9.940228 12.447187 6.290980 8.248349 6 7 8 9 10 6 N 0.000000 7 N 5.089758 0.000000 8 N 6.962297 2.254271 0.000000 9 N 7.613655 10.720068 12.707041 0.000000 10 C 3.236111 2.974499 4.501570 10.399924 0.000000 11 C 2.497268 4.452080 5.944638 10.054082 1.562109 12 C 3.588683 2.428991 3.609082 10.455296 1.547260 13 C 4.676349 3.424754 4.416833 11.842282 1.535094 14 C 3.025957 5.383632 7.030082 10.099358 2.553951 15 C 1.299056 4.887192 6.495510 8.873632 2.558866 16 C 5.525419 4.317840 4.703353 12.940514 2.577666 17 C 5.504851 3.703323 4.731743 12.237675 2.548779 18 C 1.377625 5.989777 7.754694 6.865810 4.444789 19 C 6.855856 5.240327 5.256026 14.237152 3.867889 20 C 6.839911 4.732895 5.278791 13.590708 3.844864 21 C 6.058793 2.198944 1.324499 12.298780 3.606748 22 C 2.315191 6.470884 7.940555 7.774518 4.816372 23 C 7.399910 5.388167 5.502556 14.509880 4.332982 24 C 2.454883 6.711290 8.606228 5.395748 5.557894 25 C 6.398718 1.323689 1.353553 11.755291 4.127486 26 C 3.746160 7.843396 9.620062 4.833161 6.829815 27 C 2.830904 6.581685 8.659750 4.833696 5.643368 28 C 4.880748 8.714227 10.557465 3.511202 7.934431 29 C 4.216563 7.593071 9.686602 3.511404 6.934812 30 C 5.074061 8.606681 10.592758 2.591969 7.985341 31 C 6.468611 9.742918 11.734366 1.163411 9.304328 32 H 3.329295 4.966595 6.102444 10.940509 2.143366 33 H 2.969591 2.734580 4.159821 9.483034 2.160987 34 H 4.073799 3.303558 3.919816 11.139318 2.194416 35 H 2.799440 5.293514 7.178721 9.319638 2.834081 36 H 4.064424 5.510554 6.986973 11.066633 2.768379 37 H 3.256817 6.387290 7.988640 10.134030 3.502403 38 H 3.793480 1.917583 4.052117 9.746459 1.934177 39 H 5.279787 3.545462 4.959680 11.539035 2.710647 40 H 7.586651 6.078349 5.814871 15.074827 4.730523 41 H 7.581827 5.306066 5.861908 14.000967 4.714302 42 H 6.412359 3.228129 2.153226 12.904701 4.016951 43 H 3.359316 7.332654 8.684134 7.746327 5.836289 44 H 7.099959 2.103223 2.150471 11.915374 4.961059 45 H 4.111232 8.212639 9.824543 5.633537 7.107049 46 H 2.449645 5.895585 8.055443 5.652302 4.884038 47 H 5.847288 9.635909 11.396639 3.494429 8.904212 48 H 4.844800 7.772448 9.929736 3.495001 7.274293 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527006 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876381 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814835 4.491105 17 C 3.574818 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457498 5.915106 4.280829 2.221027 19 C 4.438874 4.407601 2.451923 4.834521 5.829651 20 C 4.749214 4.804648 2.442783 4.687743 6.175915 21 C 4.910040 2.533988 3.634464 6.129084 5.439310 22 C 3.914219 4.586008 6.197348 4.757940 2.438770 23 C 5.074128 5.089102 2.797996 5.178460 6.532461 24 C 4.942932 5.584273 7.054906 5.333702 3.585188 25 C 5.644457 3.479006 4.239413 6.575181 6.147392 26 C 6.174395 6.688653 8.337764 6.626527 4.732203 27 C 5.224116 5.879776 7.088030 5.358401 4.123976 28 C 7.366481 7.826650 9.445935 7.698505 5.979959 29 C 6.587027 7.145002 8.358281 6.633219 5.509672 30 C 7.549175 8.031767 9.460642 7.706558 6.310351 31 C 8.923594 9.356325 10.761252 9.011718 7.720725 32 H 1.094141 2.814853 2.634800 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150202 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133911 35 H 2.167550 4.191155 3.542744 1.090972 2.748348 36 H 2.172171 4.239805 2.696162 1.092973 3.443070 37 H 2.164153 4.703089 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787453 3.751570 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147833 5.092879 3.427757 5.607730 6.468712 41 H 5.633868 5.711214 3.427796 5.397229 7.034108 42 H 5.103303 2.873507 3.943813 6.408260 5.626386 43 H 4.947948 5.465532 7.199442 5.796878 3.498536 44 H 6.490811 4.462057 5.036967 7.289592 6.982591 45 H 6.362581 6.833727 8.594234 6.948784 4.863917 46 H 4.571322 5.317826 6.258432 4.576930 3.717020 47 H 8.305935 8.710426 10.422289 8.681966 6.876317 48 H 7.049435 7.600220 8.617962 6.949426 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648152 6.826299 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782369 4.309045 6.828271 4.544220 4.997715 22 C 6.662791 7.301173 1.373794 8.015702 8.567356 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925620 7.810049 1.470282 9.276375 9.178203 25 C 4.912534 4.341975 7.251135 5.585458 5.076440 26 C 9.127005 9.158048 2.511219 10.493990 10.524776 27 C 8.142648 7.608402 2.482821 9.441225 8.976447 28 C 10.326771 10.156555 3.780606 11.685644 11.535628 29 C 9.464175 8.777845 3.762843 10.745960 10.135715 30 C 10.483971 9.991990 4.273869 11.806134 11.364945 31 C 11.830737 11.211217 5.702409 13.138368 12.574315 32 H 2.737851 3.859106 4.307596 3.969868 4.826641 33 H 4.140044 4.492533 3.632641 5.471896 5.749118 34 H 2.893291 4.121992 4.799236 4.169379 5.116497 35 H 4.550606 3.846178 4.098476 5.568718 4.994159 36 H 3.347448 3.009944 5.347787 4.129450 3.849079 37 H 4.527763 4.636980 4.296856 5.489772 5.580046 38 H 4.022890 2.899624 4.939127 5.077611 4.220350 39 H 3.352806 1.084095 6.620288 3.867722 2.148173 40 H 2.152978 3.867071 8.657554 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715681 4.803226 7.103203 4.406090 5.371586 43 H 7.581588 8.340989 2.220599 8.923554 9.593707 44 H 5.798801 4.892126 7.953622 6.368396 5.533187 45 H 9.239633 9.540171 2.745860 10.611032 10.882786 46 H 7.393649 6.663109 2.671015 8.644869 8.016436 47 H 11.250688 11.179932 4.655730 12.619320 12.558680 48 H 9.812798 8.870134 4.630147 11.038652 10.193117 21 22 23 24 25 21 C 0.000000 22 C 6.876665 0.000000 23 C 5.078187 8.854900 0.000000 24 C 7.824585 2.538565 9.812295 0.000000 25 C 2.091044 7.662753 5.632869 7.947959 0.000000 26 C 8.829402 3.025451 11.106026 1.403794 9.023763 27 C 8.036816 3.778160 9.784870 1.403225 7.812156 28 C 9.876207 4.409445 12.213780 2.425971 9.857522 29 C 9.171612 4.960037 11.020383 2.426864 8.756666 30 C 10.036660 5.219098 12.180701 2.803779 9.740246 31 C 11.265856 6.624004 13.452528 4.232337 10.820490 32 H 4.950257 4.211220 4.844607 5.688424 6.038151 33 H 3.198082 3.824771 6.131998 4.665077 3.871317 34 H 2.646750 4.615216 5.107986 6.066477 4.137748 35 H 6.410845 4.871562 5.727246 4.901599 6.527968 36 H 6.153632 5.781591 4.315873 6.398568 6.582419 37 H 7.009738 4.634214 5.932767 5.355340 7.593267 38 H 3.677088 5.671045 5.124261 5.635891 3.138827 39 H 4.687618 7.285943 3.372894 7.435120 4.276390 40 H 5.058650 8.515409 2.162745 9.990320 6.336679 41 H 5.779245 9.440000 2.145544 9.850806 5.539168 42 H 1.081145 6.945194 5.176067 8.214205 3.150664 43 H 7.614923 1.080595 9.826308 2.948790 8.471276 44 H 3.136799 8.480346 6.223309 8.509473 1.081494 45 H 8.945879 2.727644 11.342283 2.165852 9.366192 46 H 7.472706 4.044675 8.889727 2.147374 7.147926 47 H 10.705044 5.068023 13.198560 3.408812 10.745047 48 H 9.527953 5.902218 11.180863 3.410001 8.893625 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718333 2.452913 2.452740 1.428558 32 H 6.810520 6.141346 8.078518 7.520931 8.394569 33 H 5.708480 5.023710 6.822093 6.258297 7.064841 34 H 7.066145 6.560701 8.294001 7.866566 8.653629 35 H 6.255851 4.669006 7.193442 5.858952 7.028334 36 H 7.707172 6.350307 8.764361 7.592853 8.719457 37 H 6.542103 5.514616 7.633460 6.769582 7.737456 38 H 6.934665 5.331796 7.797836 6.407184 7.572421 39 H 8.812588 7.055114 9.703369 8.132236 9.405392 40 H 11.149433 10.262809 12.389806 11.594987 12.599700 41 H 11.223678 9.517499 12.161550 10.599213 11.882321 42 H 9.151818 8.583915 10.278372 9.774399 10.567570 43 H 2.916969 4.325221 4.253999 5.325393 5.300532 44 H 9.582646 8.226039 10.304312 9.050172 10.063724 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384788 3.251648 0.000000 34 H 10.016949 2.606218 1.778850 0.000000 35 H 8.269236 3.059450 4.266821 4.749617 0.000000 36 H 9.998140 2.496746 4.716832 4.526856 1.776020 37 H 9.044993 2.473781 4.854940 4.877592 1.774120 38 H 8.742493 4.034329 2.601248 3.460971 3.493048 39 H 10.555985 4.319699 4.530222 4.581098 3.546426 40 H 13.958609 4.494193 6.149632 4.650787 6.437658 41 H 13.028845 5.806657 6.602042 6.115929 5.556290 42 H 11.842562 4.914952 3.580114 2.546625 6.846560 43 H 6.634820 5.143026 4.667076 5.398040 5.927125 44 H 11.047481 6.969085 4.766397 5.189974 7.122485 45 H 4.580813 6.844861 5.865922 7.050717 6.737457 46 H 4.596482 5.573979 4.588115 6.089723 3.781788 47 H 2.676233 8.956399 7.684991 9.113147 8.222533 48 H 2.676185 8.049026 6.780308 8.413760 6.059087 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990473 4.822312 0.000000 39 H 3.172063 4.712608 2.411791 0.000000 40 H 4.930480 6.132242 6.056359 4.951074 0.000000 41 H 4.521865 6.288922 4.768183 2.498500 4.300606 42 H 6.420137 7.187042 4.508409 5.357726 4.702285 43 H 6.815458 5.592494 6.667497 8.347237 9.355083 44 H 7.266484 8.339001 3.662841 4.660632 7.154877 45 H 8.032672 6.783801 7.431932 9.306722 11.177779 46 H 5.499971 4.866960 4.470324 6.054627 9.518154 47 H 9.758738 8.563437 8.810130 10.753474 13.285557 48 H 7.825661 7.159829 6.524693 8.119423 11.945084 41 42 43 44 45 41 H 0.000000 42 H 6.242881 0.000000 43 H 10.485527 7.610387 0.000000 44 H 5.806688 4.167878 9.291139 0.000000 45 H 11.654257 9.146187 2.249353 10.006759 0.000000 46 H 8.509517 8.080151 4.798974 7.538666 4.298493 47 H 13.207006 11.060181 4.700287 11.197322 2.451452 48 H 10.551809 10.217239 6.348166 9.072556 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741421 0.0622865 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2525814517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2651. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1636 1437. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2651. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2536 2089. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000458 -0.000003126 -0.000002145 2 9 0.000000295 -0.000002319 -0.000000771 3 9 -0.000000163 0.000001429 -0.000000229 4 8 -0.000000179 0.000001440 0.000000575 5 7 -0.000000012 -0.000001073 0.000002982 6 7 0.000000080 -0.000000280 -0.000001414 7 7 -0.000000164 0.000000355 0.000003732 8 7 -0.000000087 -0.000001118 0.000005239 9 7 -0.000000244 0.000002427 -0.000000028 10 6 -0.000000013 0.000000075 0.000000113 11 6 0.000000069 -0.000000356 -0.000001650 12 6 0.000000115 -0.000001342 0.000001307 13 6 -0.000000069 0.000000440 -0.000000057 14 6 -0.000000015 0.000001091 -0.000002879 15 6 0.000000197 -0.000001078 -0.000001616 16 6 0.000000070 -0.000000764 -0.000000395 17 6 -0.000000232 0.000001987 0.000000349 18 6 0.000000146 -0.000001182 -0.000001430 19 6 0.000000118 -0.000000475 -0.000000467 20 6 -0.000000313 0.000002357 0.000000262 21 6 0.000000121 -0.000001872 0.000003838 22 6 0.000000404 -0.000002847 -0.000001849 23 6 -0.000000117 0.000001132 -0.000000195 24 6 0.000000115 -0.000000458 -0.000001133 25 6 -0.000000222 0.000000314 0.000005143 26 6 0.000000222 -0.000001356 -0.000001261 27 6 -0.000000102 0.000001244 -0.000000811 28 6 0.000000104 -0.000000600 -0.000001022 29 6 -0.000000123 0.000001951 -0.000000403 30 6 -0.000000043 0.000001063 -0.000000624 31 6 -0.000000407 0.000001726 -0.000000157 32 1 0.000000255 -0.000001355 -0.000002140 33 1 0.000000124 -0.000001494 0.000001439 34 1 0.000000274 -0.000002498 0.000000867 35 1 -0.000000156 0.000002071 -0.000002445 36 1 -0.000000072 0.000001586 -0.000002906 37 1 0.000000057 0.000000737 -0.000004099 38 1 -0.000000256 0.000001551 0.000001821 39 1 -0.000000367 0.000002952 0.000000645 40 1 0.000000194 -0.000001441 -0.000000838 41 1 -0.000000448 0.000003585 0.000000518 42 1 0.000000243 -0.000003017 0.000003417 43 1 0.000000555 -0.000003820 -0.000001971 44 1 -0.000000358 0.000001192 0.000006069 45 1 0.000000371 -0.000002635 -0.000001566 46 1 -0.000000200 0.000001908 -0.000000644 47 1 0.000000174 -0.000001339 -0.000001054 48 1 -0.000000396 0.000003231 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006069 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000030 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= 2.82D-11 DEPred=-3.30D-12 R=-8.55D+00 Trust test=-8.55D+00 RLast= 4.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.08895850D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27647 0.72353 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 -0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 -0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 -0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 0.00000 -0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 -0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84577 -0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 -0.00000 0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 -0.00000 0.00000 2.65171 R42 2.04373 0.00000 -0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 -0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 0.00000 -0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 -0.00000 0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 0.00000 1.90851 A14 1.92571 -0.00000 -0.00000 0.00000 -0.00000 1.92571 A15 1.94263 0.00000 -0.00000 0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 -0.00000 1.97257 A17 1.85446 0.00000 0.00000 -0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 -0.00000 0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 0.00000 1.89620 A25 1.94532 -0.00000 -0.00000 0.00000 -0.00000 1.94532 A26 1.90527 0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 -0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 -0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 0.00000 1.98167 A37 2.10793 0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 -0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 -0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 -0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 -0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 0.00000 0.00000 -0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 -0.00000 0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 -0.00000 0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 -0.00000 0.00000 2.10215 A71 2.07100 0.00000 -0.00000 0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 0.00000 -0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 -0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 -0.00000 0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 -0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 0.00000 -0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 -0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 -0.00000 0.00000 1.39687 D8 3.11396 0.00000 0.00000 -0.00000 0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 -0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 -0.00000 0.00000 -3.11945 D13 2.12778 -0.00000 0.00000 -0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 -0.00000 0.00000 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00000 0.00000 -0.01046 D16 -0.00372 0.00000 0.00000 -0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 -0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 -0.00000 0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 -0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 -0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 -0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00000 0.00000 -0.92453 D31 1.24660 0.00000 0.00000 -0.00000 0.00000 1.24660 D32 -2.98885 -0.00000 0.00000 -0.00000 0.00000 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00000 0.00000 -2.99463 D34 -0.82350 0.00000 0.00000 -0.00000 0.00000 -0.82350 D35 1.22424 -0.00000 0.00000 -0.00000 0.00000 1.22424 D36 1.17167 0.00000 0.00000 -0.00000 0.00000 1.17167 D37 -2.94038 0.00000 0.00000 -0.00000 0.00000 -2.94038 D38 -0.89264 -0.00000 0.00000 -0.00000 0.00000 -0.89264 D39 1.15747 0.00000 -0.00000 0.00000 0.00000 1.15747 D40 -0.92716 -0.00000 -0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 0.00000 0.00000 -3.05311 D47 1.13004 0.00000 -0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 0.00000 -0.00000 0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 0.00000 0.00000 -0.00000 -0.00000 -0.98932 D53 2.15723 0.00000 -0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 -0.00000 0.00000 -0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 -0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 -0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 -0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 -0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 -0.00000 0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 -0.00000 0.00000 -1.02574 D63 1.92720 -0.00000 0.00000 -0.00000 -0.00000 1.92720 D64 -1.24574 -0.00000 0.00000 -0.00000 -0.00000 -1.24574 D65 -2.17265 -0.00000 0.00000 -0.00000 -0.00000 -2.17265 D66 0.93760 -0.00000 0.00000 -0.00000 -0.00000 0.93760 D67 -0.11050 -0.00000 0.00000 -0.00000 -0.00000 -0.11051 D68 2.99975 0.00000 0.00000 -0.00000 -0.00000 2.99975 D69 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 0.00000 -0.00000 3.13560 D72 -0.00494 0.00000 -0.00000 0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 -0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 -0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 -0.00000 0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 -0.00000 0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 D86 3.13868 -0.00000 -0.00000 0.00000 -0.00000 3.13868 D87 -3.14054 -0.00000 -0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D89 -3.12046 -0.00000 -0.00002 0.00000 -0.00002 -3.12048 D90 0.02145 -0.00000 -0.00002 0.00000 -0.00001 0.02143 D91 0.02002 -0.00000 -0.00002 0.00000 -0.00002 0.02000 D92 -3.12125 -0.00000 -0.00002 0.00000 -0.00002 -3.12127 D93 -3.14144 0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 0.00000 -0.00216 D100 3.13791 0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D102 0.00200 -0.00000 -0.00000 -0.00000 -0.00000 0.00200 D103 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 -3.13991 -0.00000 -0.00000 0.00000 -0.00000 -3.13991 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D107 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00003 D108 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 -0.00000 0.00000 3.13988 D112 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D113 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.700737D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713803 2.562430 2 9 0 -3.569247 -1.143944 1.731359 3 9 0 -7.010177 -1.112389 -1.438984 4 8 0 -0.873666 0.291250 -1.258025 5 7 0 -2.131452 2.040658 0.731673 6 7 0 1.550468 -1.017450 0.229478 7 7 0 -1.824180 2.743496 -0.380989 8 7 0 -3.485713 3.761334 0.752613 9 7 0 8.661917 0.927598 -1.671000 10 6 0 -1.561454 -0.209446 -0.138604 11 6 0 -0.886589 -1.561879 0.255941 12 6 0 -1.438692 0.801552 1.026224 13 6 0 -3.038261 -0.457419 -0.476341 14 6 0 -0.805198 -2.513058 -0.941170 15 6 0 0.478580 -1.382904 0.865911 16 6 0 -3.968997 -0.908054 0.461438 17 6 0 -3.519367 -0.241682 -1.770110 18 6 0 2.652342 -0.968165 1.054883 19 6 0 -5.304113 -1.135598 0.170121 20 6 0 -4.850934 -0.455923 -2.113840 21 6 0 -3.122941 2.659244 1.391433 22 6 0 2.404349 -1.315429 2.360723 23 6 0 -5.722302 -0.899861 -1.131282 24 6 0 3.949160 -0.565487 0.491109 25 6 0 -2.666622 3.762960 -0.324973 26 6 0 5.113464 -0.519742 1.274017 27 6 0 4.034967 -0.215358 -0.865021 28 6 0 6.325596 -0.137023 0.724146 29 6 0 5.242148 0.168977 -1.426810 30 6 0 6.397462 0.210557 -0.633504 31 6 0 7.645503 0.605744 -1.205342 32 1 0 -1.526748 -2.011918 1.020666 33 1 0 -0.380786 1.026750 1.183404 34 1 0 -1.859954 0.400841 1.947998 35 1 0 -0.152253 -2.099683 -1.711237 36 1 0 -1.796765 -2.677408 -1.370558 37 1 0 -0.403627 -3.479070 -0.624221 38 1 0 -1.072799 1.246441 -1.314465 39 1 0 -2.815691 0.097115 -2.521988 40 1 0 -5.988985 -1.483996 0.933938 41 1 0 -5.210755 -0.284949 -3.122151 42 1 0 -3.536270 2.282176 2.316556 43 1 0 3.087457 -1.360536 3.196793 44 1 0 -2.681013 4.529526 -1.087730 45 1 0 5.079891 -0.786049 2.325153 46 1 0 3.137048 -0.249052 -1.471430 47 1 0 7.218684 -0.105831 1.339007 48 1 0 5.296465 0.437710 -2.476461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610612 4.273448 6.297596 0.000000 5 N 5.075420 3.634324 6.201242 2.932806 0.000000 6 N 2.562361 5.336958 8.722236 3.130780 4.812563 7 N 5.930101 4.755992 6.548417 2.772396 1.351449 8 N 7.155959 5.002666 6.401415 4.786120 2.189792 9 N 9.352613 12.863464 15.806009 9.565711 11.113441 10 C 3.861230 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672125 2.970090 6.386068 2.407791 1.449849 13 C 5.017569 2.372172 4.139056 2.420126 2.919244 14 C 3.916347 4.081281 6.380553 2.822983 5.029282 15 C 1.749924 4.146204 7.840102 3.023651 4.307095 16 C 5.229516 1.352089 3.591953 3.738444 3.484896 17 C 6.259359 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260726 9.980202 4.400955 5.660580 19 C 6.536791 2.333944 2.345295 4.868713 4.524347 20 C 7.405311 4.111162 2.355570 4.136345 4.661056 21 C 5.958790 3.844343 6.111225 4.205504 1.342007 22 C 1.711966 6.009106 10.154422 5.140247 5.872871 23 C 7.497864 3.590255 1.341071 4.994405 5.001145 24 C 3.979085 7.641942 11.141429 5.201262 6.619948 25 C 7.072239 5.396382 6.623935 4.017219 2.090271 26 C 4.702263 8.717124 12.437615 6.550928 7.703155 27 C 4.977246 8.088729 11.096365 4.950332 6.757497 28 C 6.077374 9.996814 13.545232 7.479424 8.732927 29 C 6.294723 9.451903 12.319152 6.119364 7.907731 30 C 6.767011 10.332596 13.496806 7.298345 8.829233 31 C 8.191564 11.724173 14.757897 8.525135 10.069750 32 H 2.767123 2.330293 6.076761 3.305078 4.107622 33 H 3.270281 3.895953 7.443229 2.597011 2.072897 34 H 3.416091 2.314082 6.347149 3.356093 2.059650 35 H 4.385221 4.943759 6.933974 2.538188 5.198794 36 H 4.784486 3.887814 5.443678 3.110902 5.176054 37 H 3.821722 4.585054 7.064809 3.852007 5.940642 38 H 5.207874 4.606868 6.389995 0.977358 2.436844 39 H 6.469668 4.494333 4.497723 2.325242 3.851213 40 H 6.938361 2.570340 2.609920 5.841463 5.229211 41 H 8.360997 5.195092 2.599159 4.755766 5.453669 42 H 5.866388 3.475895 6.139640 4.881689 2.131596 43 H 2.446067 6.819540 11.113695 6.185814 6.699400 44 H 8.005370 6.397224 7.120129 4.610692 3.131567 45 H 4.432919 8.676882 12.666687 7.031684 7.907777 46 H 4.909958 7.485525 10.183937 4.052566 6.152522 47 H 6.775320 10.844864 14.532407 8.508135 9.612560 48 H 7.118627 9.940232 12.447192 6.290989 8.248364 6 7 8 9 10 6 N 0.000000 7 N 5.089758 0.000000 8 N 6.962296 2.254271 0.000000 9 N 7.613655 10.720068 12.707041 0.000000 10 C 3.236111 2.974499 4.501570 10.399925 0.000000 11 C 2.497268 4.452080 5.944639 10.054082 1.562109 12 C 3.588683 2.428991 3.609082 10.455296 1.547260 13 C 4.676349 3.424754 4.416833 11.842282 1.535094 14 C 3.025957 5.383632 7.030083 10.099358 2.553951 15 C 1.299056 4.887192 6.495509 8.873632 2.558866 16 C 5.525420 4.317840 4.703353 12.940514 2.577666 17 C 5.504852 3.703323 4.731744 12.237676 2.548779 18 C 1.377625 5.989775 7.754692 6.865810 4.444789 19 C 6.855856 5.240327 5.256026 14.237153 3.867889 20 C 6.839912 4.732895 5.278791 13.590710 3.844864 21 C 6.058793 2.198944 1.324499 12.298780 3.606749 22 C 2.315191 6.470882 7.940553 7.774517 4.816371 23 C 7.399910 5.388167 5.502556 14.509882 4.332982 24 C 2.454883 6.711288 8.606225 5.395748 5.557894 25 C 6.398717 1.323689 1.353553 11.755291 4.127486 26 C 3.746160 7.843384 9.620048 4.833160 6.829811 27 C 2.830904 6.581696 8.659761 4.833696 5.643373 28 C 4.880748 8.714217 10.557452 3.511202 7.934428 29 C 4.216563 7.593081 9.686613 3.511404 6.934817 30 C 5.074061 8.606681 10.592757 2.591969 7.985342 31 C 6.468611 9.742918 11.734365 1.163411 9.304329 32 H 3.329295 4.966595 6.102445 10.940509 2.143366 33 H 2.969590 2.734580 4.159821 9.483034 2.160987 34 H 4.073799 3.303558 3.919816 11.139318 2.194416 35 H 2.799439 5.293514 7.178721 9.319638 2.834082 36 H 4.064424 5.510554 6.986974 11.066633 2.768378 37 H 3.256817 6.387289 7.988641 10.134030 3.502403 38 H 3.793480 1.917583 4.052117 9.746460 1.934177 39 H 5.279788 3.545462 4.959681 11.539037 2.710647 40 H 7.586651 6.078348 5.814872 15.074827 4.730523 41 H 7.581827 5.306066 5.861908 14.000969 4.714302 42 H 6.412358 3.228129 2.153226 12.904700 4.016951 43 H 3.359316 7.332652 8.684132 7.746326 5.836289 44 H 7.099958 2.103223 2.150471 11.915375 4.961059 45 H 4.111233 8.212618 9.824518 5.633537 7.107042 46 H 2.449645 5.895608 8.055466 5.652301 4.884048 47 H 5.847288 9.635893 11.396619 3.494429 8.904207 48 H 4.844801 7.772467 9.929756 3.495001 7.274300 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814836 4.491105 17 C 3.574819 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457496 5.915105 4.280830 2.221027 19 C 4.438874 4.407601 2.451923 4.834522 5.829651 20 C 4.749214 4.804648 2.442783 4.687744 6.175915 21 C 4.910040 2.533988 3.634465 6.129084 5.439309 22 C 3.914219 4.586007 6.197347 4.757940 2.438770 23 C 5.074128 5.089101 2.797995 5.178461 6.532461 24 C 4.942932 5.584272 7.054906 5.333702 3.585188 25 C 5.644457 3.479007 4.239413 6.575181 6.147391 26 C 6.174395 6.688644 8.337760 6.626531 4.732203 27 C 5.224116 5.879784 7.088034 5.358397 4.123976 28 C 7.366481 7.826643 9.445932 7.698509 5.979959 29 C 6.587028 7.145008 8.358285 6.633216 5.509672 30 C 7.549175 8.031767 9.460643 7.706559 6.310351 31 C 8.923594 9.356325 10.761253 9.011718 7.720725 32 H 1.094141 2.814853 2.634800 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150202 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133911 35 H 2.167550 4.191155 3.542745 1.090972 2.748348 36 H 2.172171 4.239805 2.696162 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787452 3.751569 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147833 5.092879 3.427757 5.607731 6.468712 41 H 5.633868 5.711214 3.427796 5.397229 7.034108 42 H 5.103304 2.873507 3.943814 6.408261 5.626385 43 H 4.947948 5.465530 7.199442 5.796879 3.498536 44 H 6.490811 4.462057 5.036967 7.289592 6.982590 45 H 6.362581 6.833712 8.594228 6.948791 4.863917 46 H 4.571322 5.317842 6.258439 4.576921 3.717020 47 H 8.305935 8.710415 10.422284 8.681971 6.876317 48 H 7.049435 7.600231 8.617969 6.949420 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648152 6.826299 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782369 4.309046 6.828269 4.544220 4.997716 22 C 6.662790 7.301173 1.373794 8.015701 8.567356 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925620 7.810049 1.470282 9.276375 9.178204 25 C 4.912535 4.341975 7.251133 5.585459 5.076440 26 C 9.127002 9.158045 2.511219 10.493987 10.524774 27 C 8.142651 7.608406 2.482821 9.441228 8.976450 28 C 10.326769 10.156553 3.780605 11.685642 11.535627 29 C 9.464178 8.777849 3.762843 10.745963 10.135719 30 C 10.483972 9.991991 4.273869 11.806134 11.364946 31 C 11.830738 11.211218 5.702409 13.138369 12.574317 32 H 2.737852 3.859106 4.307596 3.969868 4.826641 33 H 4.140044 4.492533 3.632639 5.471896 5.749118 34 H 2.893291 4.121992 4.799234 4.169379 5.116497 35 H 4.550608 3.846179 4.098476 5.568719 4.994160 36 H 3.347449 3.009944 5.347787 4.129451 3.849079 37 H 4.527763 4.636980 4.296857 5.489773 5.580047 38 H 4.022890 2.899624 4.939126 5.077610 4.220349 39 H 3.352806 1.084095 6.620288 3.867722 2.148173 40 H 2.152978 3.867071 8.657554 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715681 4.803227 7.103201 4.406090 5.371587 43 H 7.581587 8.340989 2.220599 8.923553 9.593707 44 H 5.798801 4.892126 7.953620 6.368396 5.533187 45 H 9.239627 9.540166 2.745860 10.611027 10.882782 46 H 7.393655 6.663117 2.671015 8.644875 8.016442 47 H 11.250684 11.179928 4.655730 12.619317 12.558677 48 H 9.812803 8.870140 4.630147 11.038657 10.193123 21 22 23 24 25 21 C 0.000000 22 C 6.876662 0.000000 23 C 5.078188 8.854900 0.000000 24 C 7.824583 2.538565 9.812295 0.000000 25 C 2.091044 7.662751 5.632869 7.947957 0.000000 26 C 8.829389 3.025450 11.106024 1.403794 9.023749 27 C 8.036826 3.778160 9.784873 1.403225 7.812168 28 C 9.876195 4.409444 12.213778 2.425971 9.857510 29 C 9.171621 4.960037 11.020386 2.426864 8.756677 30 C 10.036658 5.219097 12.180701 2.803779 9.740246 31 C 11.265855 6.624003 13.452529 4.232337 10.820490 32 H 4.950258 4.211220 4.844608 5.688424 6.038152 33 H 3.198082 3.824769 6.131997 4.665075 3.871317 34 H 2.646750 4.615214 5.107986 6.066475 4.137748 35 H 6.410845 4.871563 5.727248 4.901600 6.527968 36 H 6.153633 5.781591 4.315874 6.398568 6.582419 37 H 7.009738 4.634216 5.932768 5.355342 7.593267 38 H 3.677088 5.671044 5.124261 5.635890 3.138827 39 H 4.687618 7.285943 3.372894 7.435120 4.276390 40 H 5.058650 8.515408 2.162745 9.990320 6.336679 41 H 5.779245 9.440000 2.145544 9.850807 5.539168 42 H 1.081145 6.945191 5.176068 8.214202 3.150664 43 H 7.614920 1.080595 9.826307 2.948790 8.471274 44 H 3.136799 8.480344 6.223309 8.509471 1.081494 45 H 8.945856 2.727643 11.342278 2.165852 9.366169 46 H 7.472726 4.044676 8.889732 2.147374 7.147950 47 H 10.705026 5.068022 13.198557 3.408812 10.745029 48 H 9.527970 5.902218 11.180868 3.410001 8.893646 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141346 8.078519 7.520931 8.394569 33 H 5.708470 5.023719 6.822085 6.258304 7.064840 34 H 7.066136 6.560707 8.293994 7.866571 8.653628 35 H 6.255855 4.669002 7.193445 5.858949 7.028334 36 H 7.707175 6.350304 8.764364 7.592849 8.719458 37 H 6.542111 5.514610 7.633466 6.769577 7.737457 38 H 6.934658 5.331804 7.797830 6.407191 7.572421 39 H 8.812585 7.055119 9.703367 8.132241 9.405394 40 H 11.149430 10.262812 12.389804 11.594990 12.599700 41 H 11.223676 9.517503 12.161549 10.599217 11.882323 42 H 9.151805 8.583924 10.278361 9.774407 10.567568 43 H 2.916968 4.325221 4.253999 5.325393 5.300532 44 H 9.582631 8.226051 10.304299 9.050184 10.063723 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384788 3.251648 0.000000 34 H 10.016948 2.606219 1.778850 0.000000 35 H 8.269236 3.059450 4.266820 4.749617 0.000000 36 H 9.998140 2.496746 4.716832 4.526856 1.776020 37 H 9.044993 2.473781 4.854940 4.877592 1.774120 38 H 8.742493 4.034330 2.601248 3.460971 3.493048 39 H 10.555986 4.319699 4.530222 4.581098 3.546427 40 H 13.958610 4.494194 6.149632 4.650787 6.437659 41 H 13.028847 5.806657 6.602042 6.115929 5.556292 42 H 11.842561 4.914952 3.580114 2.546625 6.846560 43 H 6.634819 5.143026 4.667074 5.398038 5.927126 44 H 11.047481 6.969085 4.766396 5.189974 7.122485 45 H 4.580813 6.844861 5.865904 7.050703 6.737463 46 H 4.596482 5.573979 4.588133 6.089736 3.781778 47 H 2.676233 8.956399 7.684978 9.113136 8.222539 48 H 2.676185 8.049026 6.780321 8.413770 6.059080 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990472 4.822311 0.000000 39 H 3.172063 4.712608 2.411791 0.000000 40 H 4.930481 6.132243 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768183 2.498500 4.300607 42 H 6.420138 7.187043 4.508409 5.357726 4.702286 43 H 6.815459 5.592495 6.667497 8.347237 9.355082 44 H 7.266484 8.339001 3.662841 4.660632 7.154877 45 H 8.032678 6.783814 7.431920 9.306717 11.177774 46 H 5.499964 4.866946 4.470341 6.054635 9.518160 47 H 9.758743 8.563447 8.810121 10.753471 13.285553 48 H 7.825655 7.159819 6.524707 8.119430 11.945089 41 42 43 44 45 41 H 0.000000 42 H 6.242881 0.000000 43 H 10.485527 7.610384 0.000000 44 H 5.806688 4.167878 9.291137 0.000000 45 H 11.654254 9.146165 2.249352 10.006735 0.000000 46 H 8.509523 8.080169 4.798975 7.538691 4.298493 47 H 13.207004 11.060164 4.700286 11.197302 2.451451 48 H 10.551815 10.217254 6.348166 9.072578 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741421 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2525915284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2028 1601. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000441 -0.000003138 -0.000002110 2 9 0.000000301 -0.000002314 -0.000000759 3 9 -0.000000158 0.000001431 -0.000000230 4 8 -0.000000193 0.000001473 0.000000594 5 7 -0.000000009 -0.000001018 0.000002953 6 7 0.000000076 -0.000000252 -0.000001369 7 7 -0.000000160 0.000000372 0.000003739 8 7 -0.000000075 -0.000001124 0.000005264 9 7 -0.000000290 0.000002405 -0.000000004 10 6 -0.000000009 0.000000080 0.000000099 11 6 0.000000103 -0.000000374 -0.000001676 12 6 0.000000119 -0.000001355 0.000001310 13 6 -0.000000049 0.000000433 -0.000000026 14 6 -0.000000020 0.000001099 -0.000002867 15 6 0.000000199 -0.000001067 -0.000001639 16 6 0.000000095 -0.000000767 -0.000000414 17 6 -0.000000247 0.000001996 0.000000332 18 6 0.000000187 -0.000001203 -0.000001468 19 6 0.000000076 -0.000000474 -0.000000500 20 6 -0.000000296 0.000002356 0.000000262 21 6 0.000000090 -0.000001876 0.000003841 22 6 0.000000394 -0.000002821 -0.000001852 23 6 -0.000000122 0.000001115 -0.000000171 24 6 0.000000104 -0.000000450 -0.000001151 25 6 -0.000000203 0.000000263 0.000005117 26 6 0.000000196 -0.000001363 -0.000001270 27 6 -0.000000120 0.000001221 -0.000000749 28 6 0.000000101 -0.000000636 -0.000000953 29 6 -0.000000222 0.000001956 -0.000000441 30 6 -0.000000109 0.000001039 -0.000000569 31 6 -0.000000189 0.000001803 -0.000000258 32 1 0.000000239 -0.000001351 -0.000002130 33 1 0.000000125 -0.000001497 0.000001433 34 1 0.000000267 -0.000002501 0.000000877 35 1 -0.000000161 0.000002069 -0.000002437 36 1 -0.000000080 0.000001581 -0.000002911 37 1 0.000000061 0.000000727 -0.000004100 38 1 -0.000000250 0.000001544 0.000001809 39 1 -0.000000372 0.000002952 0.000000645 40 1 0.000000200 -0.000001440 -0.000000837 41 1 -0.000000444 0.000003582 0.000000525 42 1 0.000000234 -0.000003024 0.000003428 43 1 0.000000534 -0.000003817 -0.000001993 44 1 -0.000000362 0.000001196 0.000006070 45 1 0.000000378 -0.000002664 -0.000001589 46 1 -0.000000201 0.000001932 -0.000000640 47 1 0.000000206 -0.000001361 -0.000001065 48 1 -0.000000383 0.000003261 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000036 RMS 0.000000008 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= -4.73D-11 DEPred=-6.70D-12 R= 7.06D+00 Trust test= 7.06D+00 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.48484426D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80362 0.19638 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 0.00000 -0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 0.00000 -0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 0.00000 -0.00000 2.60333 R12 2.50141 0.00000 -0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 -0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 -0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 -0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 -0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 0.00000 -0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 0.00000 1.85446 A18 1.92018 -0.00000 -0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89867 A20 1.87149 -0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94532 0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 -0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 -0.00000 0.00000 0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 -0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 -0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 0.00000 -0.00000 0.00000 -0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 0.00000 1.98167 A37 2.10793 0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 0.00000 -0.00000 0.00000 -0.00000 2.09188 A45 1.99993 0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 -0.00000 0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 0.00000 -0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 -0.00000 0.00000 0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 0.00000 -0.00000 0.00000 0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 -0.00000 0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 0.00000 -0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 -0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 -0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 0.00000 0.00000 2.07398 A74 2.09829 0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 -0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 0.00000 0.00000 2.09193 A82 2.09501 0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 0.00000 0.00000 3.12093 D3 -0.00374 0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 -0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 -0.00000 0.00000 0.00000 -0.72556 D7 1.39687 0.00000 -0.00000 0.00000 0.00000 1.39688 D8 3.11396 -0.00000 -0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 -0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 -0.00000 -0.00000 -0.01046 D16 -0.00372 0.00000 -0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 -0.00000 0.00000 0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92453 0.00000 -0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 -0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 0.00000 -0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99463 -0.00000 -0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 -0.00000 -0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00000 -0.00000 -0.00000 1.22424 D36 1.17167 -0.00000 -0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 -0.00000 -0.00000 -0.00000 -2.94038 D38 -0.89264 -0.00000 -0.00000 -0.00000 -0.00000 -0.89264 D39 1.15747 0.00000 -0.00000 0.00000 0.00000 1.15747 D40 -0.92716 0.00000 -0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 -0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 0.00000 -0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98932 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 -0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 -0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 -0.00000 0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 -0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 0.00000 -0.00000 1.01956 D60 -3.11782 0.00000 -0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 0.00000 -0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.92720 0.00000 0.00000 -0.00000 -0.00000 1.92719 D64 -1.24574 0.00000 0.00000 -0.00000 -0.00000 -1.24574 D65 -2.17265 0.00000 0.00000 -0.00000 -0.00000 -2.17265 D66 0.93760 -0.00000 0.00000 -0.00000 -0.00000 0.93760 D67 -0.11051 0.00000 0.00000 -0.00000 -0.00000 -0.11051 D68 2.99975 -0.00000 0.00000 -0.00000 -0.00000 2.99975 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13868 -0.00000 0.00000 0.00000 0.00000 3.13868 D87 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12048 0.00000 0.00000 0.00000 0.00000 -3.12047 D90 0.02143 0.00000 0.00000 0.00000 0.00000 0.02144 D91 0.02000 0.00000 0.00000 0.00000 0.00000 0.02001 D92 -3.12127 0.00000 0.00000 0.00000 0.00000 -3.12127 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 -0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 0.00200 -0.00000 0.00000 -0.00000 0.00000 0.00200 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D105 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D106 0.00063 0.00000 -0.00000 0.00000 0.00000 0.00063 D107 -0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00003 D108 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D113 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.967226D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713797 2.562432 2 9 0 -3.569248 -1.143946 1.731358 3 9 0 -7.010174 -1.112392 -1.438989 4 8 0 -0.873665 0.291253 -1.258022 5 7 0 -2.131456 2.040658 0.731675 6 7 0 1.550468 -1.017450 0.229479 7 7 0 -1.824182 2.743498 -0.380986 8 7 0 -3.485720 3.761332 0.752613 9 7 0 8.661919 0.927589 -1.671004 10 6 0 -1.561454 -0.209445 -0.138603 11 6 0 -0.886588 -1.561878 0.255943 12 6 0 -1.438694 0.801553 1.026226 13 6 0 -3.038260 -0.457419 -0.476341 14 6 0 -0.805196 -2.513057 -0.941168 15 6 0 0.478581 -1.382901 0.865913 16 6 0 -3.968997 -0.908056 0.461436 17 6 0 -3.519365 -0.241681 -1.770111 18 6 0 2.652343 -0.968163 1.054884 19 6 0 -5.304113 -1.135600 0.170118 20 6 0 -4.850931 -0.455923 -2.113842 21 6 0 -3.122947 2.659242 1.391433 22 6 0 2.404350 -1.315423 2.360724 23 6 0 -5.722300 -0.899863 -1.131285 24 6 0 3.949161 -0.565487 0.491109 25 6 0 -2.666626 3.762960 -0.324971 26 6 0 5.113465 -0.519745 1.274015 27 6 0 4.034968 -0.215357 -0.865021 28 6 0 6.325598 -0.137028 0.724144 29 6 0 5.242148 0.168977 -1.426812 30 6 0 6.397463 0.210553 -0.633506 31 6 0 7.645505 0.605737 -1.205345 32 1 0 -1.526747 -2.011917 1.020668 33 1 0 -0.380788 1.026752 1.183407 34 1 0 -1.859957 0.400841 1.948000 35 1 0 -0.152252 -2.099681 -1.711235 36 1 0 -1.796763 -2.677407 -1.370556 37 1 0 -0.403625 -3.479068 -0.624219 38 1 0 -1.072798 1.246444 -1.314461 39 1 0 -2.815689 0.097118 -2.521987 40 1 0 -5.988985 -1.484000 0.933934 41 1 0 -5.210751 -0.284948 -3.122154 42 1 0 -3.536278 2.282173 2.316555 43 1 0 3.087458 -1.360528 3.196795 44 1 0 -2.681016 4.529526 -1.087728 45 1 0 5.079894 -0.786053 2.325151 46 1 0 3.137048 -0.249048 -1.471429 47 1 0 7.218686 -0.105838 1.339003 48 1 0 5.296464 0.437710 -2.476463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753221 4.678896 0.000000 4 O 4.610610 4.273448 6.297596 0.000000 5 N 5.075417 3.634324 6.201242 2.932806 0.000000 6 N 2.562361 5.336960 8.722236 3.130780 4.812565 7 N 5.930098 4.755993 6.548417 2.772397 1.351449 8 N 7.155957 5.002666 6.401413 4.786119 2.189792 9 N 9.352613 12.863467 15.806008 9.565712 11.113448 10 C 3.861228 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672123 2.970090 6.386068 2.407791 1.449849 13 C 5.017569 2.372172 4.139056 2.420126 2.919244 14 C 3.916348 4.081279 6.380552 2.822983 5.029282 15 C 1.749924 4.146205 7.840102 3.023650 4.307095 16 C 5.229517 1.352089 3.591953 3.738444 3.484896 17 C 6.259358 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260728 9.980202 4.400953 5.660582 19 C 6.536793 2.333944 2.345295 4.868713 4.524347 20 C 7.405311 4.111162 2.355570 4.136345 4.661055 21 C 5.958788 3.844343 6.111223 4.205503 1.342007 22 C 1.711966 6.009108 10.154423 5.140244 5.872871 23 C 7.497865 3.590255 1.341071 4.994405 5.001145 24 C 3.979085 7.641945 11.141428 5.201261 6.619952 25 C 7.072236 5.396382 6.623934 4.017219 2.090271 26 C 4.702263 8.717127 12.437615 6.550928 7.703160 27 C 4.977246 8.088731 11.096363 4.950331 6.757501 28 C 6.077374 9.996817 13.545232 7.479425 8.732933 29 C 6.294723 9.451905 12.319150 6.119364 7.907736 30 C 6.767011 10.332599 13.496805 7.298345 8.829239 31 C 8.191564 11.724176 14.757896 8.525135 10.069757 32 H 2.767124 2.330293 6.076762 3.305078 4.107621 33 H 3.270278 3.895954 7.443229 2.597011 2.072897 34 H 3.416090 2.314082 6.347150 3.356093 2.059650 35 H 4.385222 4.943758 6.933971 2.538189 5.198794 36 H 4.784488 3.887812 5.443677 3.110903 5.176054 37 H 3.821724 4.585053 7.064808 3.852008 5.940642 38 H 5.207870 4.606869 6.389996 0.977358 2.436843 39 H 6.469667 4.494334 4.497723 2.325242 3.851213 40 H 6.938363 2.570340 2.609920 5.841463 5.229211 41 H 8.360997 5.195092 2.599159 4.755766 5.453669 42 H 5.866387 3.475893 6.139637 4.881688 2.131596 43 H 2.446067 6.819542 11.113696 6.185812 6.699398 44 H 8.005367 6.397225 7.120129 4.610692 3.131567 45 H 4.432918 8.676885 12.666689 7.031684 7.907782 46 H 4.909958 7.485526 10.183935 4.052565 6.152524 47 H 6.775320 10.844867 14.532408 8.508136 9.612567 48 H 7.118627 9.940234 12.447189 6.290989 8.248369 6 7 8 9 10 6 N 0.000000 7 N 5.089760 0.000000 8 N 6.962299 2.254271 0.000000 9 N 7.613655 10.720075 12.707051 0.000000 10 C 3.236112 2.974499 4.501570 10.399927 0.000000 11 C 2.497268 4.452080 5.944638 10.054082 1.562109 12 C 3.588686 2.428991 3.609082 10.455301 1.547260 13 C 4.676350 3.424754 4.416832 11.842283 1.535094 14 C 3.025956 5.383632 7.030082 10.099356 2.553951 15 C 1.299056 4.887192 6.495510 8.873632 2.558866 16 C 5.525420 4.317840 4.703352 12.940516 2.577667 17 C 5.504851 3.703323 4.731741 12.237676 2.548779 18 C 1.377625 5.989776 7.754695 6.865810 4.444789 19 C 6.855856 5.240328 5.256025 14.237153 3.867889 20 C 6.839911 4.732895 5.278789 13.590708 3.844864 21 C 6.058796 2.198944 1.324499 12.298789 3.606748 22 C 2.315191 6.470880 7.940553 7.774517 4.816370 23 C 7.399910 5.388167 5.502554 14.509881 4.332982 24 C 2.454883 6.711291 8.606230 5.395748 5.557894 25 C 6.398720 1.323689 1.353553 11.755300 4.127486 26 C 3.746160 7.843388 9.620055 4.833160 6.829812 27 C 2.830904 6.581698 8.659765 4.833696 5.643373 28 C 4.880748 8.714222 10.557460 3.511202 7.934430 29 C 4.216563 7.593085 9.686619 3.511404 6.934818 30 C 5.074061 8.606685 10.592765 2.591969 7.985343 31 C 6.468611 9.742924 11.734374 1.163411 9.304330 32 H 3.329295 4.966595 6.102444 10.940508 2.143366 33 H 2.969594 2.734580 4.159821 9.483041 2.160987 34 H 4.073802 3.303558 3.919816 11.139324 2.194416 35 H 2.799438 5.293514 7.178720 9.319635 2.834081 36 H 4.064422 5.510555 6.986972 11.066630 2.768378 37 H 3.256815 6.387290 7.988640 10.134026 3.502403 38 H 3.793480 1.917583 4.052117 9.746462 1.934177 39 H 5.279787 3.545462 4.959679 11.539036 2.710647 40 H 7.586651 6.078349 5.814870 15.074829 4.730523 41 H 7.581826 5.306066 5.861905 14.000967 4.714302 42 H 6.412362 3.228129 2.153226 12.904710 4.016950 43 H 3.359316 7.332649 8.684131 7.746326 5.836288 44 H 7.099960 2.103223 2.150471 11.915383 4.961059 45 H 4.111232 8.212622 9.824526 5.633537 7.107043 46 H 2.449645 5.895609 8.055468 5.652301 4.884048 47 H 5.847288 9.635899 11.396629 3.494429 8.904208 48 H 4.844801 7.772470 9.929761 3.495001 7.274301 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070551 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814834 4.491105 17 C 3.574819 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457499 5.915105 4.280829 2.221027 19 C 4.438874 4.407601 2.451923 4.834521 5.829651 20 C 4.749214 4.804648 2.442783 4.687743 6.175915 21 C 4.910039 2.533988 3.634463 6.129083 5.439310 22 C 3.914219 4.586006 6.197347 4.757941 2.438770 23 C 5.074128 5.089101 2.797995 5.178460 6.532461 24 C 4.942932 5.584275 7.054906 5.333701 3.585188 25 C 5.644457 3.479007 4.239413 6.575181 6.147391 26 C 6.174395 6.688648 8.337761 6.626529 4.732203 27 C 5.224116 5.879787 7.088034 5.358396 4.123976 28 C 7.366481 7.826648 9.445933 7.698507 5.979959 29 C 6.587027 7.145012 8.358285 6.633214 5.509672 30 C 7.549175 8.031772 9.460643 7.706556 6.310351 31 C 8.923594 9.356331 10.761254 9.011716 7.720725 32 H 1.094141 2.814853 2.634801 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150203 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133912 35 H 2.167550 4.191156 3.542744 1.090972 2.748348 36 H 2.172171 4.239805 2.696162 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787453 3.751568 39 H 3.767040 3.870680 2.131130 3.654323 4.951821 40 H 5.147833 5.092879 3.427757 5.607729 6.468713 41 H 5.633868 5.711213 3.427796 5.397229 7.034108 42 H 5.103303 2.873507 3.943812 6.408260 5.626386 43 H 4.947948 5.465529 7.199441 5.796880 3.498536 44 H 6.490811 4.462057 5.036967 7.289592 6.982590 45 H 6.362581 6.833716 8.594230 6.948789 4.863917 46 H 4.571322 5.317843 6.258438 4.576920 3.717020 47 H 8.305934 8.710420 10.422286 8.681968 6.876317 48 H 7.049435 7.600235 8.617968 6.949418 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648153 6.826298 0.000000 19 C 1.385344 2.783685 8.007249 0.000000 20 C 2.759401 1.391805 8.161025 2.425656 0.000000 21 C 3.782368 4.309044 6.828272 4.544219 4.997713 22 C 6.662792 7.301172 1.373794 8.015702 8.567356 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925621 7.810048 1.470282 9.276376 9.178203 25 C 4.912534 4.341974 7.251134 5.585458 5.076439 26 C 9.127004 9.158045 2.511219 10.493989 10.524773 27 C 8.142651 7.608405 2.482821 9.441228 8.976448 28 C 10.326770 10.156552 3.780605 11.685643 11.535626 29 C 9.464179 8.777848 3.762843 10.745963 10.135717 30 C 10.483973 9.991990 4.273869 11.806135 11.364945 31 C 11.830739 11.211218 5.702409 13.138370 12.574315 32 H 2.737852 3.859108 4.307596 3.969869 4.826642 33 H 4.140044 4.492533 3.632642 5.471896 5.749118 34 H 2.893291 4.121992 4.799237 4.169380 5.116497 35 H 4.550606 3.846178 4.098475 5.568717 4.994158 36 H 3.347447 3.009945 5.347786 4.129449 3.849079 37 H 4.527763 4.636980 4.296856 5.489772 5.580047 38 H 4.022890 2.899624 4.939125 5.077611 4.220350 39 H 3.352806 1.084095 6.620286 3.867722 2.148173 40 H 2.152978 3.867071 8.657555 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715679 4.803224 7.103205 4.406088 5.371583 43 H 7.581588 8.340988 2.220599 8.923555 9.593706 44 H 5.798802 4.892125 7.953621 6.368396 5.533186 45 H 9.239629 9.540166 2.745860 10.611029 10.882782 46 H 7.393655 6.663115 2.671015 8.644874 8.016440 47 H 11.250686 11.179928 4.655730 12.619319 12.558677 48 H 9.812803 8.870138 4.630147 11.038656 10.193121 21 22 23 24 25 21 C 0.000000 22 C 6.876663 0.000000 23 C 5.078186 8.854900 0.000000 24 C 7.824588 2.538565 9.812295 0.000000 25 C 2.091044 7.662749 5.632868 7.947961 0.000000 26 C 8.829396 3.025450 11.106024 1.403794 9.023754 27 C 8.036830 3.778160 9.784872 1.403225 7.812171 28 C 9.876204 4.409444 12.213778 2.425971 9.857517 29 C 9.171627 4.960037 11.020385 2.426864 8.756682 30 C 10.036666 5.219097 12.180701 2.803779 9.740252 31 C 11.265864 6.624003 13.452529 4.232337 10.820497 32 H 4.950257 4.211220 4.844609 5.688424 6.038152 33 H 3.198083 3.824768 6.131997 4.665079 3.871317 34 H 2.646750 4.615215 5.107986 6.066479 4.137748 35 H 6.410844 4.871563 5.727246 4.901598 6.527968 36 H 6.153631 5.781592 4.315873 6.398567 6.582419 37 H 7.009737 4.634216 5.932767 5.355339 7.593267 38 H 3.677088 5.671041 5.124261 5.635890 3.138827 39 H 4.687616 7.285941 3.372894 7.435118 4.276389 40 H 5.058649 8.515410 2.162745 9.990321 6.336679 41 H 5.779243 9.440000 2.145544 9.850805 5.539167 42 H 1.081145 6.945193 5.176065 8.214208 3.150664 43 H 7.614920 1.080595 9.826308 2.948790 8.471272 44 H 3.136799 8.480342 6.223309 8.509473 1.081494 45 H 8.945864 2.727643 11.342279 2.165852 9.366175 46 H 7.472728 4.044676 8.889730 2.147374 7.147951 47 H 10.705036 5.068022 13.198558 3.408811 10.745036 48 H 9.527975 5.902218 11.180866 3.410001 8.893650 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810520 6.141346 8.078518 7.520931 8.394568 33 H 5.708475 5.023723 6.822091 6.258309 7.064846 34 H 7.066141 6.560710 8.294000 7.866575 8.653633 35 H 6.255853 4.669000 7.193443 5.858947 7.028332 36 H 7.707174 6.350303 8.764362 7.592848 8.719456 37 H 6.542107 5.514608 7.633462 6.769574 7.737453 38 H 6.934659 5.331804 7.797831 6.407192 7.572422 39 H 8.812584 7.055116 9.703366 8.132239 9.405392 40 H 11.149433 10.262812 12.389806 11.594990 12.599701 41 H 11.223675 9.517500 12.161548 10.599214 11.882320 42 H 9.151814 8.583929 10.278371 9.774413 10.567577 43 H 2.916968 4.325221 4.253999 5.325393 5.300532 44 H 9.582636 8.226053 10.304305 9.050188 10.063729 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384794 3.251648 0.000000 34 H 10.016954 2.606218 1.778850 0.000000 35 H 8.269234 3.059450 4.266821 4.749617 0.000000 36 H 9.998138 2.496746 4.716832 4.526855 1.776020 37 H 9.044989 2.473781 4.854940 4.877592 1.774120 38 H 8.742495 4.034329 2.601248 3.460971 3.493048 39 H 10.555985 4.319700 4.530221 4.581098 3.546426 40 H 13.958611 4.494194 6.149632 4.650788 6.437657 41 H 13.028845 5.806658 6.602042 6.115929 5.556290 42 H 11.842571 4.914951 3.580115 2.546625 6.846559 43 H 6.634819 5.143027 4.667072 5.398039 5.927126 44 H 11.047488 6.969085 4.766396 5.189974 7.122486 45 H 4.580813 6.844861 5.865909 7.050708 6.737461 46 H 4.596482 5.573979 4.588136 6.089738 3.781778 47 H 2.676233 8.956399 7.684984 9.113142 8.222536 48 H 2.676185 8.049026 6.780326 8.413774 6.059079 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990473 4.822311 0.000000 39 H 3.172064 4.712609 2.411791 0.000000 40 H 4.930479 6.132242 6.056360 4.951074 0.000000 41 H 4.521866 6.288923 4.768183 2.498500 4.300607 42 H 6.420135 7.187042 4.508409 5.357724 4.702284 43 H 6.815459 5.592496 6.667493 8.347235 9.355084 44 H 7.266484 8.339001 3.662841 4.660631 7.154877 45 H 8.032676 6.783811 7.431921 9.306716 11.177777 46 H 5.499963 4.866945 4.470340 6.054633 9.518159 47 H 9.758740 8.563442 8.810123 10.753470 13.285556 48 H 7.825654 7.159816 6.524707 8.119427 11.945088 41 42 43 44 45 41 H 0.000000 42 H 6.242878 0.000000 43 H 10.485526 7.610386 0.000000 44 H 5.806687 4.167878 9.291134 0.000000 45 H 11.654253 9.146174 2.249352 10.006740 0.000000 46 H 8.509520 8.080172 4.798975 7.538692 4.298494 47 H 13.207003 11.060174 4.700286 11.197309 2.451451 48 H 10.551812 10.217260 6.348166 9.072582 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741422 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2525660652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 438. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 438. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3466 1343. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 2 cycles NFock= 2 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000430 -0.000003144 -0.000002105 2 9 0.000000309 -0.000002308 -0.000000760 3 9 -0.000000168 0.000001433 -0.000000229 4 8 -0.000000194 0.000001478 0.000000591 5 7 -0.000000011 -0.000001008 0.000002974 6 7 0.000000081 -0.000000223 -0.000001337 7 7 -0.000000170 0.000000349 0.000003738 8 7 -0.000000052 -0.000001107 0.000005269 9 7 -0.000000331 0.000002399 0.000000017 10 6 -0.000000011 0.000000056 0.000000111 11 6 0.000000096 -0.000000366 -0.000001676 12 6 0.000000114 -0.000001355 0.000001309 13 6 -0.000000056 0.000000427 -0.000000023 14 6 -0.000000026 0.000001092 -0.000002858 15 6 0.000000201 -0.000001074 -0.000001652 16 6 0.000000100 -0.000000771 -0.000000444 17 6 -0.000000234 0.000001993 0.000000352 18 6 0.000000191 -0.000001203 -0.000001488 19 6 0.000000075 -0.000000467 -0.000000504 20 6 -0.000000296 0.000002355 0.000000261 21 6 0.000000102 -0.000001880 0.000003822 22 6 0.000000412 -0.000002823 -0.000001850 23 6 -0.000000120 0.000001114 -0.000000154 24 6 0.000000099 -0.000000455 -0.000001160 25 6 -0.000000227 0.000000265 0.000005121 26 6 0.000000173 -0.000001365 -0.000001272 27 6 -0.000000133 0.000001198 -0.000000710 28 6 0.000000097 -0.000000661 -0.000000866 29 6 -0.000000317 0.000001945 -0.000000488 30 6 -0.000000170 0.000001018 -0.000000523 31 6 0.000000011 0.000001864 -0.000000351 32 1 0.000000238 -0.000001349 -0.000002137 33 1 0.000000119 -0.000001493 0.000001433 34 1 0.000000267 -0.000002498 0.000000874 35 1 -0.000000159 0.000002071 -0.000002439 36 1 -0.000000083 0.000001579 -0.000002915 37 1 0.000000061 0.000000724 -0.000004103 38 1 -0.000000245 0.000001554 0.000001795 39 1 -0.000000374 0.000002946 0.000000644 40 1 0.000000200 -0.000001437 -0.000000838 41 1 -0.000000445 0.000003582 0.000000522 42 1 0.000000238 -0.000003022 0.000003431 43 1 0.000000520 -0.000003821 -0.000002009 44 1 -0.000000360 0.000001194 0.000006071 45 1 0.000000384 -0.000002643 -0.000001597 46 1 -0.000000195 0.000001916 -0.000000645 47 1 0.000000220 -0.000001334 -0.000001065 48 1 -0.000000364 0.000003256 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000019 Search for a local minimum. Step number 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 Trust test= 0.00D+00 RLast= 1.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-4.78314287D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621600D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53602 R10 2.45486 -0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86956 0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 0.00000 0.00000 1.92019 A19 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 -0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 -0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 -0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 -0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00001 0.00001 3.14047 D5 -2.80481 0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 -0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01046 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 -0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00000 0.00000 -0.92453 D31 1.24660 0.00000 0.00000 0.00000 0.00000 1.24660 D32 -2.98885 -0.00000 0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 0.00000 0.00000 -2.99463 D34 -0.82350 0.00000 0.00000 0.00000 0.00000 -0.82350 D35 1.22424 0.00000 0.00000 0.00000 0.00000 1.22424 D36 1.17167 0.00000 0.00000 0.00000 0.00000 1.17167 D37 -2.94038 0.00000 0.00000 0.00000 0.00000 -2.94038 D38 -0.89264 -0.00000 0.00000 0.00000 0.00000 -0.89264 D39 1.15747 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 0.00000 0.00000 0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 0.00000 0.00000 -0.00000 -0.00000 -0.98932 D53 2.15723 0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92719 -0.00000 0.00000 -0.00001 -0.00001 1.92718 D64 -1.24574 -0.00000 0.00000 -0.00001 -0.00001 -1.24575 D65 -2.17265 -0.00000 0.00000 -0.00001 -0.00001 -2.17267 D66 0.93760 0.00000 0.00000 -0.00001 -0.00001 0.93759 D67 -0.11051 -0.00000 0.00000 -0.00001 -0.00001 -0.11052 D68 2.99975 0.00000 0.00000 -0.00001 -0.00001 2.99974 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13868 0.00000 0.00000 -0.00001 -0.00001 3.13867 D87 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12047 -0.00000 0.00000 -0.00009 -0.00009 -3.12056 D90 0.02144 -0.00000 0.00000 -0.00009 -0.00009 0.02135 D91 0.02001 -0.00000 0.00000 -0.00009 -0.00009 0.01991 D92 -3.12127 -0.00000 0.00000 -0.00009 -0.00009 -3.12136 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00200 0.00000 0.00000 -0.00001 -0.00001 0.00198 D103 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13991 -0.00000 0.00000 -0.00001 -0.00001 -3.13992 D105 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00001 0.00001 3.13989 D112 -0.00101 0.00000 0.00000 0.00001 0.00001 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000377 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-8.440566D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751641 -1.713795 2.562418 2 9 0 -3.569246 -1.143966 1.731348 3 9 0 -7.010176 -1.112383 -1.438994 4 8 0 -0.873669 0.291272 -1.258019 5 7 0 -2.131464 2.040652 0.731699 6 7 0 1.550471 -1.017448 0.229466 7 7 0 -1.824196 2.743504 -0.380955 8 7 0 -3.485732 3.761323 0.752660 9 7 0 8.661939 0.927550 -1.671004 10 6 0 -1.561457 -0.209440 -0.138604 11 6 0 -0.886586 -1.561875 0.255927 12 6 0 -1.438698 0.801546 1.026236 13 6 0 -3.038262 -0.457413 -0.476344 14 6 0 -0.805193 -2.513040 -0.941194 15 6 0 0.478582 -1.382901 0.865898 16 6 0 -3.968997 -0.908062 0.461430 17 6 0 -3.519369 -0.241662 -1.770110 18 6 0 2.652343 -0.968158 1.054874 19 6 0 -5.304112 -1.135607 0.170110 20 6 0 -4.850935 -0.455903 -2.113843 21 6 0 -3.122955 2.659227 1.391467 22 6 0 2.404348 -1.315420 2.360714 23 6 0 -5.722302 -0.899855 -1.131290 24 6 0 3.949164 -0.565486 0.491102 25 6 0 -2.666642 3.762964 -0.324927 26 6 0 5.113445 -0.519645 1.274037 27 6 0 4.034997 -0.215462 -0.865053 28 6 0 6.325582 -0.136938 0.724168 29 6 0 5.242182 0.168861 -1.426842 30 6 0 6.397475 0.210534 -0.633509 31 6 0 7.645521 0.605707 -1.205346 32 1 0 -1.526743 -2.011924 1.020648 33 1 0 -0.380793 1.026747 1.183418 34 1 0 -1.859958 0.400823 1.948006 35 1 0 -0.152249 -2.099655 -1.711257 36 1 0 -1.796759 -2.677388 -1.370585 37 1 0 -0.403619 -3.479054 -0.624256 38 1 0 -1.072806 1.246463 -1.314448 39 1 0 -2.815694 0.097146 -2.521984 40 1 0 -5.988983 -1.484016 0.933923 41 1 0 -5.210757 -0.284918 -3.122152 42 1 0 -3.536282 2.282148 2.316586 43 1 0 3.087455 -1.360531 3.196785 44 1 0 -2.681036 4.529539 -1.087676 45 1 0 5.079851 -0.785860 2.325196 46 1 0 3.137096 -0.249227 -1.471483 47 1 0 7.218652 -0.105669 1.339050 48 1 0 5.296519 0.437510 -2.476514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436829 0.000000 3 F 8.753217 4.678896 0.000000 4 O 4.610604 4.273448 6.297596 0.000000 5 N 5.075402 3.634324 6.201240 2.932807 0.000000 6 N 2.562361 5.336962 8.722239 3.130785 4.812574 7 N 5.930085 4.755991 6.548413 2.772397 1.351449 8 N 7.155940 5.002666 6.401411 4.786121 2.189792 9 N 9.352613 12.863478 15.806023 9.565732 11.113484 10 C 3.861221 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369706 2.392979 3.841130 12 C 3.672109 2.970090 6.386067 2.407791 1.449849 13 C 5.017563 2.372172 4.139056 2.420126 2.919243 14 C 3.916354 4.081279 6.380554 2.822983 5.029282 15 C 1.749924 4.146204 7.840103 3.023650 4.307095 16 C 5.229511 1.352089 3.591953 3.738444 3.484895 17 C 6.259354 3.616193 3.612967 2.746995 3.659820 18 C 2.537978 6.260727 9.980203 4.400954 5.660583 19 C 6.536788 2.333944 2.345295 4.868713 4.524345 20 C 7.405307 4.111162 2.355570 4.136345 4.661053 21 C 5.958770 3.844343 6.111223 4.205505 1.342007 22 C 1.711966 6.009103 10.154421 5.140241 5.872861 23 C 7.497861 3.590255 1.341071 4.994405 5.001142 24 C 3.979085 7.641947 11.141432 5.201267 6.619961 25 C 7.072222 5.396381 6.623930 4.017221 2.090271 26 C 4.702261 8.717112 12.437607 6.550911 7.703114 27 C 4.977248 8.088754 11.096384 4.950374 6.757582 28 C 6.077373 9.996807 13.545228 7.479415 8.732902 29 C 6.294724 9.451929 12.319173 6.119405 7.907817 30 C 6.767011 10.332606 13.496815 7.298360 8.829265 31 C 8.191564 11.724186 14.757909 8.525153 10.069789 32 H 2.767124 2.330293 6.076763 3.305078 4.107622 33 H 3.270263 3.895954 7.443228 2.597010 2.072897 34 H 3.416074 2.314083 6.347150 3.356093 2.059650 35 H 4.385226 4.943758 6.933974 2.538189 5.198795 36 H 4.784492 3.887812 5.443679 3.110901 5.176053 37 H 3.821735 4.585053 7.064809 3.852007 5.940642 38 H 5.207862 4.606868 6.389994 0.977358 2.436845 39 H 6.469662 4.494333 4.497723 2.325242 3.851212 40 H 6.938358 2.570340 2.609920 5.841463 5.229210 41 H 8.360994 5.195092 2.599159 4.755767 5.453667 42 H 5.866368 3.475895 6.139639 4.881690 2.131596 43 H 2.446067 6.819537 11.113693 6.185809 6.699389 44 H 8.005353 6.397223 7.120123 4.610694 3.131567 45 H 4.432916 8.676853 12.666669 7.031646 7.907684 46 H 4.909961 7.485567 10.183969 4.052646 6.152665 47 H 6.775318 10.844847 14.532397 8.508113 9.612505 48 H 7.118628 9.940270 12.447223 6.291052 8.248493 6 7 8 9 10 6 N 0.000000 7 N 5.089770 0.000000 8 N 6.962307 2.254271 0.000000 9 N 7.613657 10.720118 12.707097 0.000000 10 C 3.236116 2.974499 4.501571 10.399943 0.000000 11 C 2.497268 4.452080 5.944639 10.054085 1.562109 12 C 3.588693 2.428991 3.609082 10.455326 1.547260 13 C 4.676353 3.424752 4.416833 11.842299 1.535094 14 C 3.025953 5.383632 7.030083 10.099350 2.553951 15 C 1.299056 4.887192 6.495510 8.873634 2.558866 16 C 5.525423 4.317838 4.703352 12.940529 2.577666 17 C 5.504855 3.703320 4.731742 12.237693 2.548779 18 C 1.377625 5.989779 7.754695 6.865811 4.444789 19 C 6.855859 5.240324 5.256024 14.237166 3.867889 20 C 6.839914 4.732891 5.278789 13.590725 3.844864 21 C 6.058803 2.198944 1.324499 12.298827 3.606749 22 C 2.315191 6.470873 7.940541 7.774517 4.816366 23 C 7.399913 5.388163 5.502553 14.509896 4.332982 24 C 2.454884 6.711303 8.606240 5.395749 5.557899 25 C 6.398729 1.323689 1.353553 11.755349 4.127486 26 C 3.746161 7.843342 9.619998 4.833161 6.829795 27 C 2.830906 6.581791 8.659860 4.833696 5.643409 28 C 4.880749 8.714191 10.557421 3.511203 7.934419 29 C 4.216565 7.593179 9.686718 3.511404 6.934852 30 C 5.074063 8.606718 10.592797 2.591969 7.985355 31 C 6.468613 9.742963 11.734414 1.163411 9.304345 32 H 3.329294 4.966595 6.102445 10.940509 2.143366 33 H 2.969603 2.734580 4.159820 9.483067 2.160987 34 H 4.073807 3.303558 3.919815 11.139344 2.194416 35 H 2.799435 5.293515 7.178722 9.319630 2.834082 36 H 4.064420 5.510553 6.986973 11.066625 2.768378 37 H 3.256810 6.387290 7.988641 10.134011 3.502403 38 H 3.793487 1.917584 4.052119 9.746492 1.934177 39 H 5.279791 3.545459 4.959680 11.539055 2.710647 40 H 7.586654 6.078346 5.814869 15.074840 4.730523 41 H 7.581830 5.306062 5.861906 14.000985 4.714302 42 H 6.412368 3.228129 2.153226 12.904743 4.016951 43 H 3.359316 7.332642 8.684119 7.746324 5.836284 44 H 7.099971 2.103223 2.150471 11.915439 4.961059 45 H 4.111234 8.212523 9.824406 5.633537 7.107006 46 H 2.449647 5.895770 8.055629 5.652301 4.884111 47 H 5.847289 9.635834 11.396548 3.494430 8.904187 48 H 4.844802 7.772616 9.929916 3.495001 7.274352 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814835 4.491105 17 C 3.574819 3.638272 1.397084 3.634971 4.922863 18 C 3.676253 4.457498 5.915106 4.280830 2.221027 19 C 4.438874 4.407600 2.451923 4.834522 5.829651 20 C 4.749215 4.804647 2.442783 4.687745 6.175916 21 C 4.910040 2.533988 3.634465 6.129084 5.439309 22 C 3.914219 4.585998 6.197344 4.757945 2.438770 23 C 5.074129 5.089101 2.797995 5.178462 6.532462 24 C 4.942933 5.584282 7.054910 5.333699 3.585189 25 C 5.644458 3.479007 4.239412 6.575182 6.147392 26 C 6.174396 6.688612 8.337748 6.626549 4.732203 27 C 5.224118 5.879849 7.088063 5.358368 4.123978 28 C 7.366483 7.826624 9.445926 7.698522 5.979960 29 C 6.587030 7.145071 8.358315 6.633188 5.509674 30 C 7.549177 8.031790 9.460655 7.706552 6.310352 31 C 8.923597 9.356353 10.761268 9.011710 7.720727 32 H 1.094140 2.814853 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150203 2.577935 34 H 2.768170 1.089816 2.828858 4.236816 3.133911 35 H 2.167550 4.191156 3.542745 1.090972 2.748348 36 H 2.172171 4.239804 2.696161 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718952 38 H 3.222967 2.410525 2.732879 3.787452 3.751569 39 H 3.767041 3.870679 2.131130 3.654324 4.951822 40 H 5.147834 5.092878 3.427757 5.607730 6.468713 41 H 5.633869 5.711213 3.427796 5.397231 7.034109 42 H 5.103304 2.873507 3.943814 6.408261 5.626385 43 H 4.947948 5.465521 7.199438 5.796883 3.498535 44 H 6.490812 4.462057 5.036966 7.289593 6.982591 45 H 6.362582 6.833640 8.594200 6.948827 4.863917 46 H 4.571324 5.317952 6.258489 4.576865 3.717023 47 H 8.305936 8.710373 10.422268 8.681995 6.876317 48 H 7.049437 7.600324 8.618013 6.949377 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648153 6.826299 0.000000 19 C 1.385344 2.783685 8.007249 0.000000 20 C 2.759401 1.391805 8.161027 2.425656 0.000000 21 C 3.782368 4.309045 6.828271 4.544219 4.997714 22 C 6.662788 7.301170 1.373794 8.015699 8.567354 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925624 7.810053 1.470282 9.276379 9.178208 25 C 4.912533 4.341973 7.251136 5.585455 5.076436 26 C 9.126991 9.158034 2.511219 10.493978 10.524765 27 C 8.142676 7.608434 2.482822 9.441250 8.976474 28 C 10.326762 10.156547 3.780605 11.685637 11.535622 29 C 9.464204 8.777878 3.762844 10.745987 10.135745 30 C 10.483982 9.992003 4.273870 11.806144 11.364957 31 C 11.830751 11.211233 5.702409 13.138381 12.574331 32 H 2.737853 3.859108 4.307596 3.969869 4.826643 33 H 4.140044 4.492532 3.632642 5.471896 5.749117 34 H 2.893291 4.121992 4.799235 4.169380 5.116497 35 H 4.550607 3.846180 4.098476 5.568719 4.994161 36 H 3.347448 3.009945 5.347787 4.129450 3.849080 37 H 4.527763 4.636981 4.296857 5.489773 5.580048 38 H 4.022890 2.899623 4.939126 5.077610 4.220348 39 H 3.352806 1.084095 6.620288 3.867723 2.148174 40 H 2.152978 3.867071 8.657555 1.083442 3.411898 41 H 3.843479 2.165798 8.929877 3.401673 1.084156 42 H 3.715681 4.803227 7.103202 4.406090 5.371586 43 H 7.581584 8.340985 2.220599 8.923551 9.593704 44 H 5.798800 4.892123 7.953624 6.368393 5.533183 45 H 9.239600 9.540140 2.745860 10.611005 10.882760 46 H 7.393698 6.663164 2.671016 8.644911 8.016481 47 H 11.250669 11.179913 4.655730 12.619304 12.558665 48 H 9.812842 8.870184 4.630148 11.038691 10.193162 21 22 23 24 25 21 C 0.000000 22 C 6.876651 0.000000 23 C 5.078186 8.854898 0.000000 24 C 7.824596 2.538564 9.812299 0.000000 25 C 2.091044 7.662740 5.632865 7.947973 0.000000 26 C 8.829343 3.025448 11.106015 1.403795 9.023701 27 C 8.036914 3.778161 9.784895 1.403225 7.812271 28 C 9.876167 4.409442 12.213774 2.425971 9.857481 29 C 9.171712 4.960038 11.020409 2.426864 8.756786 30 C 10.036693 5.219097 12.180712 2.803780 9.740287 31 C 11.265897 6.624002 13.452542 4.232338 10.820541 32 H 4.950258 4.211220 4.844610 5.688424 6.038152 33 H 3.198082 3.824759 6.131997 4.665087 3.871317 34 H 2.646750 4.615205 5.107986 6.066484 4.137748 35 H 6.410846 4.871567 5.727248 4.901597 6.527970 36 H 6.153632 5.781595 4.315874 6.398566 6.582419 37 H 7.009738 4.634224 5.932768 5.355336 7.593267 38 H 3.677090 5.671036 5.124260 5.635899 3.138829 39 H 4.687618 7.285939 3.372894 7.435124 4.276388 40 H 5.058649 8.515407 2.162745 9.990323 6.336676 41 H 5.779244 9.439998 2.145544 9.850811 5.539164 42 H 1.081145 6.945179 5.176067 8.214214 3.150664 43 H 7.614908 1.080595 9.826305 2.948789 8.471262 44 H 3.136799 8.480334 6.223304 8.509487 1.081494 45 H 8.945753 2.727639 11.342257 2.165853 9.366061 46 H 7.472872 4.044678 8.889768 2.147374 7.148121 47 H 10.704963 5.068019 13.198545 3.408812 10.744961 48 H 9.528108 5.902219 11.180903 3.410001 8.893813 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718221 3.718333 2.452914 2.452740 1.428558 32 H 6.810522 6.141344 8.078520 7.520930 8.394569 33 H 5.708432 5.023795 6.822063 6.258376 7.064867 34 H 7.066106 6.560763 8.293976 7.866626 8.653648 35 H 6.255874 4.668970 7.193459 5.858920 7.028328 36 H 7.707192 6.350278 8.764377 7.592825 8.719452 37 H 6.542142 5.514557 7.633488 6.769527 7.737443 38 H 6.934630 5.331870 7.797814 6.407257 7.572445 39 H 8.812574 7.055148 9.703361 8.132272 9.405406 40 H 11.149422 10.262832 12.389799 11.595011 12.599710 41 H 11.223668 9.517525 12.161545 10.599242 11.882334 42 H 9.151761 8.584005 10.278333 9.774491 10.567600 43 H 2.916965 4.325222 4.253995 5.325393 5.300530 44 H 9.582582 8.226159 10.304269 9.050300 10.063769 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146667 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384818 3.251649 0.000000 34 H 10.016972 2.606218 1.778850 0.000000 35 H 8.269229 3.059450 4.266822 4.749618 0.000000 36 H 9.998133 2.496746 4.716832 4.526855 1.776020 37 H 9.044976 2.473780 4.854941 4.877592 1.774120 38 H 8.742522 4.034330 2.601248 3.460971 3.493048 39 H 10.556002 4.319700 4.530221 4.581098 3.546428 40 H 13.958622 4.494195 6.149632 4.650788 6.437659 41 H 13.028862 5.806659 6.602041 6.115929 5.556293 42 H 11.842600 4.914952 3.580113 2.546624 6.846561 43 H 6.634818 5.143026 4.667064 5.398029 5.927130 44 H 11.047537 6.969086 4.766396 5.189974 7.122487 45 H 4.580813 6.844865 5.865819 7.050634 6.737499 46 H 4.596481 5.573976 4.588262 6.089829 3.781714 47 H 2.676233 8.956402 7.684930 9.113096 8.222563 48 H 2.676185 8.049023 6.780426 8.413851 6.059035 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990471 4.822311 0.000000 39 H 3.172064 4.712609 2.411789 0.000000 40 H 4.930480 6.132242 6.056359 4.951074 0.000000 41 H 4.521867 6.288924 4.768181 2.498500 4.300607 42 H 6.420137 7.187042 4.508410 5.357727 4.702286 43 H 6.815462 5.592503 6.667489 8.347233 9.355080 44 H 7.266483 8.339002 3.662843 4.660630 7.154873 45 H 8.032711 6.783879 7.431859 9.306690 11.177753 46 H 5.499915 4.866851 4.470461 6.054686 9.518193 47 H 9.758765 8.563487 8.810085 10.753456 13.285541 48 H 7.825616 7.159742 6.524807 8.119478 11.945120 41 42 43 44 45 41 H 0.000000 42 H 6.242881 0.000000 43 H 10.485524 7.610371 0.000000 44 H 5.806683 4.167878 9.291125 0.000000 45 H 11.654233 9.146064 2.249346 10.006624 0.000000 46 H 8.509560 8.080303 4.798978 7.538870 4.298494 47 H 13.206993 11.060102 4.700281 11.197231 2.451451 48 H 10.551853 10.217381 6.348167 9.072759 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741428 0.0622863 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2520489109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3145. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2271 2118. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1144. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3144 592. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000487 -0.000003119 -0.000002036 2 9 0.000000309 -0.000002309 -0.000000783 3 9 -0.000000143 0.000001436 -0.000000232 4 8 -0.000000202 0.000001524 0.000000627 5 7 0.000000135 -0.000001000 0.000002749 6 7 0.000000109 -0.000000206 -0.000001405 7 7 -0.000000270 0.000000360 0.000003851 8 7 -0.000000118 -0.000001003 0.000005160 9 7 -0.000000241 0.000002426 -0.000000025 10 6 -0.000000018 0.000000117 0.000000028 11 6 0.000000132 -0.000000416 -0.000001703 12 6 0.000000086 -0.000001324 0.000001332 13 6 -0.000000011 0.000000406 0.000000094 14 6 -0.000000039 0.000001105 -0.000002820 15 6 0.000000113 -0.000001088 -0.000001652 16 6 0.000000140 -0.000000763 -0.000000428 17 6 -0.000000283 0.000002000 0.000000280 18 6 0.000000252 -0.000001216 -0.000001381 19 6 0.000000039 -0.000000470 -0.000000538 20 6 -0.000000258 0.000002364 0.000000255 21 6 0.000000091 -0.000001902 0.000003871 22 6 0.000000358 -0.000002812 -0.000001886 23 6 -0.000000153 0.000001092 -0.000000131 24 6 0.000000077 -0.000000448 -0.000001162 25 6 -0.000000139 0.000000187 0.000005147 26 6 0.000000242 -0.000001361 -0.000001272 27 6 -0.000000095 0.000001208 -0.000000699 28 6 0.000000169 -0.000000618 -0.000001117 29 6 -0.000000139 0.000002004 -0.000000421 30 6 -0.000000081 0.000001026 -0.000000503 31 6 -0.000000370 0.000001743 -0.000000173 32 1 0.000000210 -0.000001336 -0.000002132 33 1 0.000000131 -0.000001510 0.000001428 34 1 0.000000257 -0.000002515 0.000000899 35 1 -0.000000148 0.000002075 -0.000002453 36 1 -0.000000093 0.000001574 -0.000002919 37 1 0.000000069 0.000000716 -0.000004097 38 1 -0.000000249 0.000001508 0.000001812 39 1 -0.000000386 0.000002947 0.000000638 40 1 0.000000203 -0.000001436 -0.000000836 41 1 -0.000000434 0.000003576 0.000000534 42 1 0.000000208 -0.000003057 0.000003485 43 1 0.000000506 -0.000003820 -0.000002041 44 1 -0.000000368 0.000001185 0.000006088 45 1 0.000000348 -0.000002681 -0.000001601 46 1 -0.000000227 0.000001939 -0.000000656 47 1 0.000000176 -0.000001363 -0.000001083 48 1 -0.000000384 0.000003252 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006088 RMS 0.000001643 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 0.000000033 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= -3.14D-11 DEPred=-8.44D-12 R= 3.72D+00 Trust test= 3.72D+00 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.87937112D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31787 0.68213 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55508 -0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53602 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 -0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 -0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 0.00000 2.55784 R15 2.19853 0.00000 0.00000 -0.00000 0.00000 2.19853 R16 2.95196 0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 0.00000 0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 0.00000 -0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 -0.00000 -0.00000 1.85446 A18 1.92019 -0.00000 -0.00000 0.00000 -0.00000 1.92018 A19 1.89867 0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 -0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 -0.00000 0.00000 0.00000 0.00000 1.90526 A27 2.14809 -0.00000 0.00000 -0.00000 0.00000 2.14809 A28 2.10608 0.00000 -0.00000 0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 -0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 0.00000 0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 0.00000 -0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 0.00000 -0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 -0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 -0.00000 0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 0.00000 -0.00000 2.11091 A73 2.07398 0.00000 -0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 0.00000 2.09337 A78 2.09050 0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 0.00000 -0.00000 2.09624 A84 3.14156 0.00000 -0.00000 -0.00000 -0.00000 3.14156 A85 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 -0.00000 0.00000 0.00000 -0.00374 D4 3.14047 0.00000 -0.00001 0.00000 -0.00001 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 -0.00000 0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 0.00000 -0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 -0.00000 0.00000 0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 -0.00000 0.00000 -0.00000 -2.06823 D15 -0.01046 0.00000 -0.00000 0.00000 -0.00000 -0.01046 D16 -0.00372 0.00000 -0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 -0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 -0.00000 0.00000 0.03299 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 -0.00000 -0.00000 3.13822 D30 -0.92453 -0.00000 -0.00000 0.00000 0.00000 -0.92453 D31 1.24660 -0.00000 -0.00000 0.00000 0.00000 1.24660 D32 -2.98885 0.00000 -0.00000 0.00000 0.00000 -2.98885 D33 -2.99463 -0.00000 -0.00000 0.00000 0.00000 -2.99463 D34 -0.82350 -0.00000 -0.00000 0.00000 0.00000 -0.82350 D35 1.22424 0.00000 -0.00000 0.00000 0.00000 1.22424 D36 1.17167 0.00000 -0.00000 0.00000 0.00000 1.17167 D37 -2.94038 -0.00000 -0.00000 0.00000 0.00000 -2.94038 D38 -0.89264 0.00000 -0.00000 0.00000 0.00000 -0.89264 D39 1.15748 -0.00000 -0.00000 -0.00000 -0.00000 1.15748 D40 -0.92716 -0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 -0.00000 0.00000 0.00000 1.12353 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 -0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12786 0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 0.00000 -0.00000 -3.06324 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 -0.00000 0.00000 -0.00000 -1.02574 D63 1.92718 0.00000 0.00001 0.00000 0.00001 1.92719 D64 -1.24575 0.00000 0.00001 0.00000 0.00001 -1.24574 D65 -2.17267 0.00000 0.00001 0.00000 0.00001 -2.17266 D66 0.93759 -0.00000 0.00001 0.00000 0.00001 0.93760 D67 -0.11052 0.00000 0.00001 0.00000 0.00001 -0.11051 D68 2.99974 -0.00000 0.00001 0.00000 0.00001 2.99974 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 0.00000 -0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00001 -0.00000 0.00001 3.13867 D87 -3.14054 0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D89 -3.12056 0.00000 0.00006 -0.00000 0.00006 -3.12050 D90 0.02135 0.00000 0.00006 -0.00000 0.00006 0.02141 D91 0.01991 0.00000 0.00006 -0.00000 0.00006 0.01998 D92 -3.12136 0.00000 0.00006 -0.00000 0.00006 -3.12130 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14101 D102 0.00198 0.00000 0.00001 0.00000 0.00001 0.00199 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00001 -0.00000 0.00001 -3.13992 D105 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00063 D107 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 -0.00000 0.00000 -3.14121 D111 3.13989 -0.00000 -0.00001 0.00000 -0.00001 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14104 -0.00000 -0.00000 0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.055447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713801 2.562427 2 9 0 -3.569247 -1.143950 1.731356 3 9 0 -7.010176 -1.112388 -1.438987 4 8 0 -0.873667 0.291257 -1.258023 5 7 0 -2.131456 2.040656 0.731680 6 7 0 1.550469 -1.017449 0.229474 7 7 0 -1.824186 2.743499 -0.380979 8 7 0 -3.485719 3.761331 0.752627 9 7 0 8.661924 0.927583 -1.671001 10 6 0 -1.561455 -0.209444 -0.138604 11 6 0 -0.886588 -1.561878 0.255937 12 6 0 -1.438694 0.801550 1.026228 13 6 0 -3.038261 -0.457417 -0.476342 14 6 0 -0.805196 -2.513053 -0.941177 15 6 0 0.478581 -1.382903 0.865907 16 6 0 -3.968997 -0.908057 0.461435 17 6 0 -3.519367 -0.241676 -1.770110 18 6 0 2.652342 -0.968163 1.054880 19 6 0 -5.304113 -1.135601 0.170118 20 6 0 -4.850934 -0.455918 -2.113841 21 6 0 -3.122945 2.659239 1.391443 22 6 0 2.404349 -1.315427 2.360720 23 6 0 -5.722302 -0.899860 -1.131284 24 6 0 3.949162 -0.565487 0.491107 25 6 0 -2.666629 3.762961 -0.324959 26 6 0 5.113459 -0.519714 1.274023 27 6 0 4.034976 -0.215388 -0.865030 28 6 0 6.325592 -0.136999 0.724153 29 6 0 5.242158 0.168943 -1.426820 30 6 0 6.397466 0.210549 -0.633505 31 6 0 7.645509 0.605732 -1.205343 32 1 0 -1.526747 -2.011920 1.020661 33 1 0 -0.380788 1.026749 1.183408 34 1 0 -1.859955 0.400836 1.948000 35 1 0 -0.152252 -2.099675 -1.711243 36 1 0 -1.796763 -2.677402 -1.370566 37 1 0 -0.403624 -3.479065 -0.624231 38 1 0 -1.072801 1.246448 -1.314460 39 1 0 -2.815692 0.097125 -2.521987 40 1 0 -5.988984 -1.484002 0.933934 41 1 0 -5.210755 -0.284940 -3.122151 42 1 0 -3.536274 2.282168 2.316565 43 1 0 3.087457 -1.360535 3.196790 44 1 0 -2.681021 4.529529 -1.087715 45 1 0 5.079880 -0.785994 2.325166 46 1 0 3.137062 -0.249103 -1.471445 47 1 0 7.218675 -0.105784 1.339019 48 1 0 5.296481 0.437651 -2.476477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753218 4.678896 0.000000 4 O 4.610610 4.273448 6.297596 0.000000 5 N 5.075415 3.634324 6.201242 2.932806 0.000000 6 N 2.562361 5.336959 8.722237 3.130782 4.812566 7 N 5.930096 4.755992 6.548415 2.772397 1.351449 8 N 7.155953 5.002666 6.401414 4.786120 2.189792 9 N 9.352614 12.863468 15.806013 9.565718 11.113454 10 C 3.861227 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672120 2.970090 6.386068 2.407791 1.449849 13 C 5.017567 2.372172 4.139056 2.420126 2.919244 14 C 3.916349 4.081280 6.380553 2.822983 5.029282 15 C 1.749924 4.146204 7.840102 3.023651 4.307095 16 C 5.229514 1.352089 3.591953 3.738444 3.484895 17 C 6.259357 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260726 9.980203 4.400955 5.660581 19 C 6.536790 2.333944 2.345295 4.868713 4.524347 20 C 7.405310 4.111162 2.355570 4.136345 4.661055 21 C 5.958784 3.844343 6.111225 4.205504 1.342007 22 C 1.711966 6.009105 10.154422 5.140245 5.872869 23 C 7.497863 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641943 11.141430 5.201263 6.619952 25 C 7.072234 5.396381 6.623934 4.017220 2.090271 26 C 4.702262 8.717121 12.437613 6.550924 7.703144 27 C 4.977247 8.088736 11.096370 4.950344 6.757523 28 C 6.077374 9.996812 13.545231 7.479422 8.732921 29 C 6.294724 9.451911 12.319158 6.119376 7.907757 30 C 6.767011 10.332599 13.496809 7.298350 8.829243 31 C 8.191564 11.724177 14.757901 8.525141 10.069762 32 H 2.767124 2.330293 6.076761 3.305078 4.107622 33 H 3.270276 3.895953 7.443229 2.597011 2.072897 34 H 3.416086 2.314082 6.347150 3.356093 2.059650 35 H 4.385222 4.943759 6.933974 2.538189 5.198795 36 H 4.784488 3.887814 5.443678 3.110902 5.176054 37 H 3.821726 4.585054 7.064809 3.852007 5.940642 38 H 5.207870 4.606868 6.389995 0.977358 2.436844 39 H 6.469666 4.494334 4.497723 2.325243 3.851213 40 H 6.938360 2.570340 2.609920 5.841463 5.229211 41 H 8.360996 5.195092 2.599159 4.755767 5.453669 42 H 5.866382 3.475895 6.139640 4.881689 2.131596 43 H 2.446067 6.819539 11.113694 6.185813 6.699397 44 H 8.005365 6.397224 7.120127 4.610693 3.131567 45 H 4.432918 8.676873 12.666682 7.031673 7.907750 46 H 4.909959 7.485537 10.183947 4.052590 6.152564 47 H 6.775319 10.844859 14.532404 8.508129 9.612545 48 H 7.118627 9.940243 12.447201 6.291008 8.248402 6 7 8 9 10 6 N 0.000000 7 N 5.089762 0.000000 8 N 6.962300 2.254271 0.000000 9 N 7.613656 10.720084 12.707059 0.000000 10 C 3.236113 2.974499 4.501570 10.399931 0.000000 11 C 2.497268 4.452080 5.944639 10.054083 1.562109 12 C 3.588686 2.428991 3.609082 10.455305 1.547260 13 C 4.676351 3.424753 4.416833 11.842288 1.535094 14 C 3.025956 5.383632 7.030083 10.099356 2.553951 15 C 1.299056 4.887192 6.495510 8.873633 2.558866 16 C 5.525421 4.317839 4.703353 12.940519 2.577666 17 C 5.504853 3.703322 4.731743 12.237682 2.548779 18 C 1.377625 5.989777 7.754693 6.865811 4.444789 19 C 6.855857 5.240326 5.256026 14.237157 3.867889 20 C 6.839913 4.732894 5.278791 13.590715 3.844864 21 C 6.058796 2.198944 1.324499 12.298795 3.606749 22 C 2.315191 6.470880 7.940550 7.774517 4.816370 23 C 7.399911 5.388166 5.502555 14.509886 4.332982 24 C 2.454883 6.711293 8.606230 5.395748 5.557895 25 C 6.398721 1.323689 1.353553 11.755310 4.127486 26 C 3.746160 7.843373 9.620034 4.833161 6.829806 27 C 2.830905 6.581724 8.659791 4.833696 5.643383 28 C 4.880748 8.714210 10.557444 3.511203 7.934426 29 C 4.216564 7.593111 9.686644 3.511404 6.934827 30 C 5.074061 8.606693 10.592770 2.591969 7.985346 31 C 6.468612 9.742933 11.734381 1.163411 9.304334 32 H 3.329295 4.966595 6.102445 10.940509 2.143366 33 H 2.969594 2.734580 4.159820 9.483044 2.160987 34 H 4.073801 3.303558 3.919816 11.139326 2.194416 35 H 2.799438 5.293514 7.178722 9.319636 2.834082 36 H 4.064423 5.510553 6.986974 11.066631 2.768378 37 H 3.256815 6.387289 7.988641 10.134024 3.502403 38 H 3.793482 1.917584 4.052118 9.746470 1.934177 39 H 5.279789 3.545461 4.959681 11.539043 2.710647 40 H 7.586651 6.078347 5.814871 15.074831 4.730523 41 H 7.581828 5.306065 5.861908 14.000975 4.714302 42 H 6.412361 3.228129 2.153226 12.904713 4.016951 43 H 3.359316 7.332650 8.684129 7.746326 5.836287 44 H 7.099962 2.103223 2.150471 11.915395 4.961059 45 H 4.111233 8.212592 9.824486 5.633537 7.107032 46 H 2.449646 5.895656 8.055514 5.652301 4.884066 47 H 5.847289 9.635877 11.396600 3.494430 8.904201 48 H 4.844801 7.772511 9.929803 3.495001 7.274315 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814835 4.491105 17 C 3.574819 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457497 5.915105 4.280829 2.221027 19 C 4.438874 4.407601 2.451923 4.834522 5.829651 20 C 4.749214 4.804648 2.442783 4.687744 6.175915 21 C 4.910040 2.533988 3.634465 6.129085 5.439309 22 C 3.914219 4.586004 6.197346 4.757942 2.438770 23 C 5.074128 5.089101 2.797995 5.178461 6.532461 24 C 4.942932 5.584275 7.054907 5.333701 3.585189 25 C 5.644457 3.479007 4.239413 6.575181 6.147392 26 C 6.174396 6.688635 8.337757 6.626536 4.732203 27 C 5.224117 5.879803 7.088043 5.358389 4.123977 28 C 7.366481 7.826638 9.445931 7.698512 5.979959 29 C 6.587028 7.145027 8.358294 6.633208 5.509673 30 C 7.549176 8.031774 9.460646 7.706556 6.310351 31 C 8.923595 9.356334 10.761258 9.011716 7.720726 32 H 1.094141 2.814853 2.634800 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150202 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133911 35 H 2.167550 4.191155 3.542745 1.090972 2.748348 36 H 2.172171 4.239805 2.696162 1.092973 3.443070 37 H 2.164153 4.703090 4.011676 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787452 3.751569 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147833 5.092879 3.427757 5.607731 6.468713 41 H 5.633868 5.711214 3.427796 5.397230 7.034108 42 H 5.103304 2.873507 3.943814 6.408261 5.626385 43 H 4.947948 5.465528 7.199441 5.796880 3.498536 44 H 6.490811 4.462057 5.036967 7.289592 6.982591 45 H 6.362581 6.833691 8.594220 6.948801 4.863917 46 H 4.571323 5.317874 6.258454 4.576904 3.717021 47 H 8.305935 8.710403 10.422280 8.681978 6.876317 48 H 7.049436 7.600259 8.617982 6.949407 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648152 6.826299 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782369 4.309046 6.828270 4.544220 4.997716 22 C 6.662790 7.301172 1.373794 8.015700 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925621 7.810050 1.470282 9.276376 9.178205 25 C 4.912534 4.341975 7.251134 5.585458 5.076439 26 C 9.126999 9.158042 2.511219 10.493985 10.524771 27 C 8.142658 7.608415 2.482822 9.441235 8.976457 28 C 10.326767 10.156551 3.780605 11.685641 11.535626 29 C 9.464186 8.777858 3.762843 10.745970 10.135727 30 C 10.483975 9.991995 4.273869 11.806137 11.364950 31 C 11.830742 11.211223 5.702409 13.138373 12.574321 32 H 2.737852 3.859107 4.307596 3.969868 4.826641 33 H 4.140044 4.492533 3.632640 5.471896 5.749118 34 H 2.893291 4.121992 4.799234 4.169379 5.116497 35 H 4.550607 3.846179 4.098476 5.568719 4.994161 36 H 3.347449 3.009944 5.347787 4.129451 3.849080 37 H 4.527763 4.636980 4.296857 5.489773 5.580047 38 H 4.022890 2.899623 4.939126 5.077610 4.220349 39 H 3.352806 1.084095 6.620288 3.867722 2.148173 40 H 2.152978 3.867071 8.657554 1.083442 3.411898 41 H 3.843479 2.165798 8.929877 3.401673 1.084156 42 H 3.715682 4.803227 7.103202 4.406090 5.371587 43 H 7.581586 8.340988 2.220599 8.923552 9.593706 44 H 5.798801 4.892125 7.953622 6.368395 5.533186 45 H 9.239619 9.540158 2.745860 10.611021 10.882775 46 H 7.393668 6.663131 2.671015 8.644886 8.016454 47 H 11.250680 11.179924 4.655730 12.619313 12.558674 48 H 9.812815 8.870153 4.630147 11.038667 10.193135 21 22 23 24 25 21 C 0.000000 22 C 6.876659 0.000000 23 C 5.078187 8.854899 0.000000 24 C 7.824587 2.538564 9.812297 0.000000 25 C 2.091044 7.662748 5.632868 7.947963 0.000000 26 C 8.829376 3.025450 11.106022 1.403794 9.023736 27 C 8.036852 3.778160 9.784880 1.403225 7.812199 28 C 9.876188 4.409444 12.213777 2.425971 9.857503 29 C 9.171648 4.960037 11.020393 2.426864 8.756710 30 C 10.036669 5.219097 12.180705 2.803780 9.740259 31 C 11.265869 6.624003 13.452533 4.232337 10.820506 32 H 4.950258 4.211220 4.844608 5.688424 6.038152 33 H 3.198082 3.824766 6.131997 4.665079 3.871317 34 H 2.646750 4.615212 5.107986 6.066478 4.137748 35 H 6.410845 4.871564 5.727248 4.901599 6.527969 36 H 6.153632 5.781592 4.315874 6.398567 6.582419 37 H 7.009738 4.634218 5.932768 5.355340 7.593267 38 H 3.677089 5.671042 5.124260 5.635893 3.138827 39 H 4.687618 7.285942 3.372894 7.435122 4.276390 40 H 5.058650 8.515408 2.162745 9.990321 6.336678 41 H 5.779245 9.439999 2.145544 9.850808 5.539167 42 H 1.081145 6.945188 5.176068 8.214206 3.150664 43 H 7.614917 1.080595 9.826306 2.948789 8.471271 44 H 3.136799 8.480342 6.223307 8.509476 1.081494 45 H 8.945827 2.727642 11.342272 2.165853 9.366139 46 H 7.472769 4.044676 8.889743 2.147374 7.148001 47 H 10.705009 5.068022 13.198554 3.408812 10.745010 48 H 9.528011 5.902218 11.180879 3.410001 8.893696 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718333 2.452913 2.452740 1.428558 32 H 6.810521 6.141345 8.078519 7.520931 8.394569 33 H 5.708459 5.023741 6.822079 6.258326 7.064848 34 H 7.066127 6.560723 8.293989 7.866587 8.653634 35 H 6.255860 4.668992 7.193449 5.858940 7.028332 36 H 7.707180 6.350296 8.764368 7.592842 8.719456 37 H 6.542119 5.514594 7.633472 6.769562 7.737452 38 H 6.934651 5.331824 7.797826 6.407211 7.572429 39 H 8.812582 7.055128 9.703366 8.132250 9.405398 40 H 11.149428 10.262818 12.389803 11.594996 12.599703 41 H 11.223674 9.517510 12.161548 10.599225 11.882326 42 H 9.151793 8.583948 10.278353 9.774432 10.567578 43 H 2.916967 4.325221 4.253998 5.325393 5.300531 44 H 9.582618 8.226084 10.304292 9.050219 10.063738 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384797 3.251649 0.000000 34 H 10.016956 2.606219 1.778850 0.000000 35 H 8.269234 3.059450 4.266821 4.749617 0.000000 36 H 9.998138 2.496746 4.716832 4.526856 1.776020 37 H 9.044988 2.473780 4.854940 4.877592 1.774120 38 H 8.742503 4.034330 2.601248 3.460971 3.493048 39 H 10.555992 4.319699 4.530221 4.581098 3.546427 40 H 13.958614 4.494194 6.149632 4.650788 6.437659 41 H 13.028852 5.806657 6.602042 6.115929 5.556292 42 H 11.842573 4.914952 3.580114 2.546624 6.846560 43 H 6.634819 5.143026 4.667072 5.398036 5.927127 44 H 11.047499 6.969085 4.766396 5.189974 7.122486 45 H 4.580813 6.844862 5.865880 7.050683 6.737474 46 H 4.596482 5.573978 4.588171 6.089763 3.781760 47 H 2.676233 8.956400 7.684965 9.113125 8.222545 48 H 2.676185 8.049025 6.780352 8.413794 6.059067 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990472 4.822311 0.000000 39 H 3.172063 4.712609 2.411790 0.000000 40 H 4.930481 6.132242 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300607 42 H 6.420138 7.187043 4.508410 5.357727 4.702286 43 H 6.815459 5.592497 6.667495 8.347236 9.355081 44 H 7.266483 8.339001 3.662842 4.660631 7.154876 45 H 8.032688 6.783833 7.431903 9.306709 11.177768 46 H 5.499949 4.866918 4.470377 6.054651 9.518169 47 H 9.758749 8.563458 8.810111 10.753467 13.285550 48 H 7.825644 7.159796 6.524737 8.119444 11.945098 41 42 43 44 45 41 H 0.000000 42 H 6.242882 0.000000 43 H 10.485526 7.610380 0.000000 44 H 5.806686 4.167878 9.291134 0.000000 45 H 11.654248 9.146136 2.249350 10.006704 0.000000 46 H 8.509534 8.080209 4.798976 7.538744 4.298494 47 H 13.207001 11.060146 4.700284 11.197283 2.451451 48 H 10.551827 10.217291 6.348167 9.072632 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741423 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2524077649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1866. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3359 1646. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1866. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1449 725. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000357 -0.000003162 -0.000002104 2 9 0.000000301 -0.000002320 -0.000000752 3 9 -0.000000159 0.000001432 -0.000000235 4 8 -0.000000181 0.000001445 0.000000614 5 7 -0.000000210 -0.000001099 0.000003296 6 7 -0.000000090 -0.000000315 -0.000001248 7 7 0.000000050 0.000000419 0.000003440 8 7 0.000000096 -0.000001431 0.000005351 9 7 -0.000000218 0.000002427 -0.000000038 10 6 -0.000000004 0.000000030 0.000000052 11 6 0.000000159 -0.000000397 -0.000001607 12 6 0.000000209 -0.000001493 0.000001276 13 6 -0.000000049 0.000000451 0.000000024 14 6 -0.000000019 0.000001118 -0.000002849 15 6 0.000000313 -0.000001000 -0.000001778 16 6 0.000000083 -0.000000755 -0.000000455 17 6 -0.000000253 0.000001995 0.000000323 18 6 0.000000158 -0.000001159 -0.000001668 19 6 0.000000085 -0.000000473 -0.000000505 20 6 -0.000000287 0.000002363 0.000000256 21 6 -0.000000062 -0.000001603 0.000003757 22 6 0.000000422 -0.000002828 -0.000001752 23 6 -0.000000131 0.000001104 -0.000000137 24 6 0.000000112 -0.000000435 -0.000001195 25 6 -0.000000418 0.000000451 0.000005208 26 6 0.000000236 -0.000001350 -0.000001229 27 6 -0.000000048 0.000001233 -0.000000794 28 6 0.000000156 -0.000000557 -0.000001151 29 6 -0.000000066 0.000001937 -0.000000320 30 6 -0.000000011 0.000001082 -0.000000689 31 6 -0.000000577 0.000001676 -0.000000070 32 1 0.000000240 -0.000001338 -0.000002147 33 1 0.000000141 -0.000001471 0.000001432 34 1 0.000000255 -0.000002481 0.000000871 35 1 -0.000000170 0.000002058 -0.000002434 36 1 -0.000000075 0.000001577 -0.000002913 37 1 0.000000055 0.000000736 -0.000004109 38 1 -0.000000270 0.000001567 0.000001816 39 1 -0.000000368 0.000002960 0.000000642 40 1 0.000000204 -0.000001440 -0.000000840 41 1 -0.000000445 0.000003584 0.000000522 42 1 0.000000304 -0.000003014 0.000003323 43 1 0.000000583 -0.000003817 -0.000001937 44 1 -0.000000330 0.000001167 0.000006063 45 1 0.000000353 -0.000002636 -0.000001553 46 1 -0.000000201 0.000001890 -0.000000639 47 1 0.000000168 -0.000001331 -0.000001043 48 1 -0.000000397 0.000003204 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006063 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000064 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= -1.09D-11 DEPred=-2.06D-11 R= 5.31D-01 Trust test= 5.31D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-6.27637180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34187 0.65813 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 0.00000 2.55387 R8 2.73982 0.00000 -0.00000 0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 0.00000 -0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 -0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90486 0.00000 -0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 0.00000 1.92019 A19 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 -0.00000 0.00000 0.00000 1.87149 A21 1.94720 0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 -0.00000 0.00000 0.00000 1.90526 A27 2.14809 0.00000 -0.00000 0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 0.00000 -0.00000 2.20549 A48 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 0.00000 -0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 0.00000 0.00000 -0.00000 0.00000 2.25477 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 -0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 0.00000 -0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 -0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 -0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 -0.00000 0.00000 2.09306 A81 2.09193 0.00000 -0.00000 0.00000 -0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 -0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 -0.00000 -0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 -0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 -0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 -0.00000 0.00000 0.00000 0.03300 D20 -0.00835 -0.00000 -0.00000 0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 0.00000 -0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 0.00000 -0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 -0.00000 -0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99463 -0.00000 -0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 -0.00000 -0.00000 -0.00000 -0.82351 D35 1.22424 -0.00000 -0.00000 -0.00000 -0.00000 1.22423 D36 1.17167 -0.00000 -0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 0.00000 -0.00000 -0.00000 -0.00000 -2.94039 D38 -0.89264 -0.00000 -0.00000 -0.00000 -0.00000 -0.89265 D39 1.15748 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 0.00000 -0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 0.00000 -0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 0.00000 -0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 -0.00000 0.00000 -0.00000 -0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 -0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 -0.00001 -0.00001 -0.00001 1.92718 D64 -1.24574 -0.00000 -0.00001 -0.00001 -0.00001 -1.24575 D65 -2.17266 -0.00000 -0.00001 -0.00001 -0.00001 -2.17267 D66 0.93760 -0.00000 -0.00001 -0.00001 -0.00001 0.93759 D67 -0.11051 -0.00000 -0.00001 -0.00001 -0.00001 -0.11052 D68 2.99974 -0.00000 -0.00001 -0.00001 -0.00001 2.99973 D69 -0.00123 -0.00000 -0.00000 0.00000 0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 -0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 0.00000 0.00000 -3.14100 D83 3.13228 0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D89 -3.12050 -0.00000 -0.00004 0.00000 -0.00003 -3.12054 D90 0.02141 -0.00000 -0.00004 0.00000 -0.00004 0.02137 D91 0.01998 -0.00000 -0.00004 0.00000 -0.00004 0.01994 D92 -3.12130 -0.00000 -0.00004 0.00000 -0.00004 -3.12134 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 -0.00001 -0.00000 -0.00001 0.00199 D103 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00001 0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 -0.00000 0.00000 3.13988 D112 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 0.00000 0.00000 -0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 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=-3.172750D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713777 2.562426 2 9 0 -3.569249 -1.143967 1.731347 3 9 0 -7.010170 -1.112395 -1.439005 4 8 0 -0.873667 0.291277 -1.258013 5 7 0 -2.131473 2.040655 0.731700 6 7 0 1.550473 -1.017444 0.229470 7 7 0 -1.824202 2.743509 -0.380952 8 7 0 -3.485748 3.761320 0.752655 9 7 0 8.661942 0.927533 -1.671014 10 6 0 -1.561457 -0.209435 -0.138600 11 6 0 -0.886585 -1.561869 0.255933 12 6 0 -1.438704 0.801551 1.026240 13 6 0 -3.038261 -0.457413 -0.476344 14 6 0 -0.805189 -2.513037 -0.941186 15 6 0 0.478584 -1.382892 0.865904 16 6 0 -3.968997 -0.908065 0.461427 17 6 0 -3.519364 -0.241663 -1.770112 18 6 0 2.652346 -0.968152 1.054877 19 6 0 -5.304111 -1.135613 0.170104 20 6 0 -4.850929 -0.455908 -2.113848 21 6 0 -3.122969 2.659225 1.391463 22 6 0 2.404350 -1.315405 2.360719 23 6 0 -5.722297 -0.899863 -1.131297 24 6 0 3.949167 -0.565485 0.491102 25 6 0 -2.666652 3.762965 -0.324928 26 6 0 5.113454 -0.519669 1.274030 27 6 0 4.034995 -0.215442 -0.865049 28 6 0 6.325591 -0.136967 0.724158 29 6 0 5.242180 0.168876 -1.426840 30 6 0 6.397478 0.210525 -0.633514 31 6 0 7.645524 0.605694 -1.205354 32 1 0 -1.526741 -2.011918 1.020655 33 1 0 -0.380800 1.026755 1.183424 34 1 0 -1.859966 0.400827 1.948009 35 1 0 -0.152248 -2.099652 -1.711250 36 1 0 -1.796756 -2.677388 -1.370575 37 1 0 -0.403613 -3.479049 -0.624246 38 1 0 -1.072806 1.246468 -1.314443 39 1 0 -2.815689 0.097148 -2.521983 40 1 0 -5.988982 -1.484024 0.933915 41 1 0 -5.210748 -0.284924 -3.122158 42 1 0 -3.536299 2.282144 2.316580 43 1 0 3.087457 -1.360511 3.196790 44 1 0 -2.681046 4.529539 -1.087677 45 1 0 5.079865 -0.785902 2.325184 46 1 0 3.137088 -0.249190 -1.471473 47 1 0 7.218666 -0.105717 1.339034 48 1 0 5.296512 0.437540 -2.476508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610600 4.273448 6.297597 0.000000 5 N 5.075399 3.634324 6.201240 2.932807 0.000000 6 N 2.562361 5.336965 8.722238 3.130784 4.812580 7 N 5.930080 4.755992 6.548414 2.772398 1.351449 8 N 7.155937 5.002664 6.401408 4.786120 2.189792 9 N 9.352613 12.863484 15.806019 9.565733 11.113500 10 C 3.861219 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392980 3.841130 12 C 3.672106 2.970090 6.386067 2.407791 1.449849 13 C 5.017563 2.372172 4.139056 2.420126 2.919242 14 C 3.916355 4.081275 6.380549 2.822985 5.029283 15 C 1.749924 4.146206 7.840103 3.023648 4.307096 16 C 5.229513 1.352089 3.591953 3.738444 3.484894 17 C 6.259354 3.616193 3.612967 2.746996 3.659820 18 C 2.537978 6.260732 9.980204 4.400953 5.660590 19 C 6.536791 2.333944 2.345295 4.868713 4.524345 20 C 7.405308 4.111162 2.355570 4.136345 4.661053 21 C 5.958769 3.844341 6.111219 4.205504 1.342007 22 C 1.711966 6.009108 10.154423 5.140237 5.872864 23 C 7.497863 3.590255 1.341071 4.994406 5.001142 24 C 3.979085 7.641952 11.141432 5.201267 6.619973 25 C 7.072217 5.396381 6.623930 4.017220 2.090271 26 C 4.702261 8.717122 12.437610 6.550916 7.703139 27 C 4.977247 8.088754 11.096378 4.950368 6.757581 28 C 6.077373 9.996817 13.545230 7.479419 8.732928 29 C 6.294724 9.451930 12.319167 6.119401 7.907819 30 C 6.767011 10.332612 13.496813 7.298361 8.829280 31 C 8.191564 11.724191 14.757906 8.525154 10.069804 32 H 2.767125 2.330292 6.076764 3.305078 4.107620 33 H 3.270258 3.895954 7.443228 2.597010 2.072897 34 H 3.416073 2.314083 6.347150 3.356093 2.059650 35 H 4.385229 4.943754 6.933967 2.538191 5.198796 36 H 4.784494 3.887806 5.443673 3.110906 5.176053 37 H 3.821738 4.585050 7.064806 3.852009 5.940642 38 H 5.207857 4.606868 6.389995 0.977358 2.436844 39 H 6.469662 4.494334 4.497723 2.325243 3.851211 40 H 6.938362 2.570340 2.609920 5.841463 5.229210 41 H 8.360994 5.195092 2.599159 4.755767 5.453666 42 H 5.866368 3.475891 6.139633 4.881688 2.131596 43 H 2.446067 6.819542 11.113696 6.185805 6.699390 44 H 8.005349 6.397224 7.120124 4.610694 3.131567 45 H 4.432916 8.676867 12.666675 7.031654 7.907718 46 H 4.909960 7.485562 10.183959 4.052632 6.152650 47 H 6.775318 10.844860 14.532401 8.508120 9.612537 48 H 7.118628 9.940268 12.447214 6.291044 8.248487 6 7 8 9 10 6 N 0.000000 7 N 5.089775 0.000000 8 N 6.962315 2.254271 0.000000 9 N 7.613657 10.720133 12.707120 0.000000 10 C 3.236118 2.974500 4.501569 10.399946 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588699 2.428991 3.609082 10.455339 1.547260 13 C 4.676354 3.424753 4.416830 11.842300 1.535094 14 C 3.025950 5.383634 7.030081 10.099344 2.553951 15 C 1.299056 4.887193 6.495511 8.873634 2.558866 16 C 5.525424 4.317839 4.703349 12.940531 2.577666 17 C 5.504854 3.703321 4.731739 12.237691 2.548779 18 C 1.377625 5.989784 7.754704 6.865810 4.444791 19 C 6.855859 5.240326 5.256021 14.237167 3.867889 20 C 6.839913 4.732893 5.278785 13.590721 3.844864 21 C 6.058811 2.198944 1.324499 12.298848 3.606748 22 C 2.315191 6.470872 7.940545 7.774516 4.816366 23 C 7.399912 5.388165 5.502550 14.509894 4.332982 24 C 2.454883 6.711312 8.606254 5.395748 5.557902 25 C 6.398735 1.323689 1.353553 11.755368 4.127486 26 C 3.746161 7.843364 9.620030 4.833160 6.829803 27 C 2.830906 6.581787 8.659860 4.833696 5.643406 28 C 4.880749 8.714214 10.557453 3.511202 7.934427 29 C 4.216565 7.593179 9.686721 3.511404 6.934851 30 C 5.074062 8.606731 10.592817 2.591969 7.985359 31 C 6.468612 9.742977 11.734436 1.163411 9.304348 32 H 3.329294 4.966595 6.102442 10.940508 2.143366 33 H 2.969612 2.734580 4.159821 9.483082 2.160987 34 H 4.073814 3.303558 3.919815 11.139358 2.194416 35 H 2.799433 5.293517 7.178721 9.319625 2.834082 36 H 4.064418 5.510556 6.986971 11.066620 2.768379 37 H 3.256805 6.387291 7.988639 10.134001 3.502403 38 H 3.793489 1.917585 4.052118 9.746496 1.934177 39 H 5.279789 3.545460 4.959676 11.539051 2.710647 40 H 7.586655 6.078347 5.814867 15.074842 4.730523 41 H 7.581827 5.306063 5.861901 14.000979 4.714302 42 H 6.412376 3.228129 2.153226 12.904766 4.016949 43 H 3.359316 7.332640 8.684122 7.746324 5.836283 44 H 7.099976 2.103223 2.150471 11.915457 4.961059 45 H 4.111233 8.212554 9.824449 5.633536 7.107018 46 H 2.449647 5.895751 8.055612 5.652301 4.884103 47 H 5.847289 9.635865 11.396591 3.494429 8.904197 48 H 4.844802 7.772607 9.929909 3.495001 7.274348 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531156 3.906225 3.070550 0.000000 15 C 1.505915 2.910926 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814831 4.491106 17 C 3.574819 3.638272 1.397084 3.634970 4.922862 18 C 3.676253 4.457506 5.915107 4.280827 2.221027 19 C 4.438874 4.407601 2.451923 4.834517 5.829652 20 C 4.749215 4.804647 2.442783 4.687742 6.175915 21 C 4.910039 2.533988 3.634462 6.129082 5.439311 22 C 3.914219 4.586000 6.197345 4.757945 2.438770 23 C 5.074128 5.089101 2.797995 5.178458 6.532462 24 C 4.942932 5.584292 7.054912 5.333696 3.585189 25 C 5.644457 3.479006 4.239411 6.575182 6.147392 26 C 6.174396 6.688632 8.337754 6.626540 4.732203 27 C 5.224118 5.879849 7.088059 5.358369 4.123978 28 C 7.366482 7.826643 9.445931 7.698513 5.979960 29 C 6.587029 7.145074 8.358312 6.633188 5.509674 30 C 7.549176 8.031802 9.460656 7.706547 6.310352 31 C 8.923596 9.356365 10.761269 9.011705 7.720726 32 H 1.094141 2.814851 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150205 2.577937 34 H 2.768170 1.089816 2.828858 4.236815 3.133914 35 H 2.167550 4.191157 3.542741 1.090972 2.748348 36 H 2.172171 4.239804 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410524 2.732879 3.787455 3.751567 39 H 3.767041 3.870679 2.131130 3.654325 4.951821 40 H 5.147833 5.092879 3.427757 5.607725 6.468714 41 H 5.633869 5.711213 3.427796 5.397229 7.034108 42 H 5.103302 2.873507 3.943810 6.408257 5.626387 43 H 4.947948 5.465522 7.199439 5.796883 3.498535 44 H 6.490812 4.462057 5.036965 7.289594 6.982591 45 H 6.362581 6.833667 8.594209 6.948815 4.863917 46 H 4.571324 5.317941 6.258480 4.576872 3.717023 47 H 8.305936 8.710398 10.422276 8.681984 6.876317 48 H 7.049437 7.600321 8.618007 6.949380 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648155 6.826299 0.000000 19 C 1.385344 2.783685 8.007251 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782365 4.309041 6.828281 4.544216 4.997710 22 C 6.662791 7.301169 1.373794 8.015702 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925627 7.810052 1.470282 9.276381 9.178206 25 C 4.912532 4.341972 7.251143 5.585455 5.076435 26 C 9.126998 9.158037 2.511219 10.493984 10.524767 27 C 8.142674 7.608427 2.482822 9.441247 8.976467 28 C 10.326769 10.156549 3.780605 11.685642 11.535623 29 C 9.464202 8.777872 3.762844 10.745984 10.135738 30 C 10.483985 9.992002 4.273870 11.806146 11.364954 31 C 11.830753 11.211231 5.702409 13.138382 12.574327 32 H 2.737853 3.859110 4.307596 3.969870 4.826645 33 H 4.140044 4.492532 3.632651 5.471896 5.749117 34 H 2.893292 4.121992 4.799244 4.169380 5.116497 35 H 4.550602 3.846175 4.098475 5.568713 4.994155 36 H 3.347442 3.009945 5.347785 4.129444 3.849078 37 H 4.527760 4.636980 4.296852 5.489769 5.580046 38 H 4.022890 2.899623 4.939127 5.077610 4.220349 39 H 3.352806 1.084095 6.620286 3.867723 2.148173 40 H 2.152978 3.867071 8.657558 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715677 4.803222 7.103214 4.406085 5.371581 43 H 7.581587 8.340985 2.220599 8.923554 9.593704 44 H 5.798799 4.892123 7.953629 6.368393 5.533182 45 H 9.239611 9.540146 2.745860 10.611014 10.882765 46 H 7.393691 6.663153 2.671016 8.644904 8.016471 47 H 11.250678 11.179918 4.655730 12.619312 12.558668 48 H 9.812837 8.870175 4.630147 11.038686 10.193152 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078182 8.854899 0.000000 24 C 7.824610 2.538564 9.812299 0.000000 25 C 2.091044 7.662741 5.632864 7.947984 0.000000 26 C 8.829373 3.025449 11.106019 1.403795 9.023729 27 C 8.036915 3.778161 9.784890 1.403225 7.812268 28 C 9.876198 4.409443 12.213777 2.425971 9.857509 29 C 9.171717 4.960038 11.020404 2.426864 8.756787 30 C 10.036712 5.219097 12.180710 2.803780 9.740304 31 C 11.265918 6.624002 13.452540 4.232337 10.820559 32 H 4.950255 4.211220 4.844611 5.688424 6.038150 33 H 3.198083 3.824761 6.131997 4.665100 3.871317 34 H 2.646750 4.615210 5.107986 6.066495 4.137748 35 H 6.410845 4.871567 5.727241 4.901594 6.527970 36 H 6.153629 5.781595 4.315869 6.398563 6.582420 37 H 7.009736 4.634223 5.932766 5.355329 7.593267 38 H 3.677089 5.671033 5.124260 5.635901 3.138828 39 H 4.687614 7.285937 3.372894 7.435122 4.276386 40 H 5.058646 8.515411 2.162745 9.990326 6.336676 41 H 5.779240 9.439997 2.145544 9.850808 5.539163 42 H 1.081145 6.945187 5.176062 8.214230 3.150664 43 H 7.614912 1.080595 9.826307 2.948789 8.471262 44 H 3.136799 8.480334 6.223304 8.509498 1.081494 45 H 8.945794 2.727640 11.342264 2.165853 9.366099 46 H 7.472858 4.044678 8.889759 2.147374 7.148102 47 H 10.705002 5.068020 13.198550 3.408812 10.744998 48 H 9.528104 5.902219 11.180895 3.410001 8.893803 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141344 8.078519 7.520930 8.394568 33 H 5.708456 5.023797 6.822086 6.258381 7.064882 34 H 7.066127 6.560765 8.293996 7.866630 8.653661 35 H 6.255866 4.668972 7.193451 5.858921 7.028324 36 H 7.707184 6.350279 8.764369 7.592825 8.719448 37 H 6.542126 5.514558 7.633472 6.769526 7.737434 38 H 6.934641 5.331863 7.797825 6.407253 7.572449 39 H 8.812575 7.055140 9.703362 8.132264 9.405403 40 H 11.149429 10.262830 12.389806 11.595010 12.599712 41 H 11.223668 9.517517 12.161544 10.599233 11.882329 42 H 9.151792 8.584008 10.278365 9.774497 10.567620 43 H 2.916966 4.325222 4.253996 5.325393 5.300530 44 H 9.582609 8.226155 10.304297 9.050300 10.063784 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146667 3.397595 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384833 3.251647 0.000000 34 H 10.016986 2.606216 1.778850 0.000000 35 H 8.269224 3.059450 4.266825 4.749618 0.000000 36 H 9.998129 2.496746 4.716834 4.526854 1.776020 37 H 9.044966 2.473781 4.854942 4.877591 1.774120 38 H 8.742527 4.034329 2.601247 3.460971 3.493050 39 H 10.555998 4.319702 4.530221 4.581098 3.546425 40 H 13.958623 4.494195 6.149632 4.650788 6.437652 41 H 13.028856 5.806661 6.602041 6.115929 5.556287 42 H 11.842621 4.914948 3.580115 2.546624 6.846558 43 H 6.634818 5.143027 4.667064 5.398033 5.927131 44 H 11.047555 6.969085 4.766396 5.189973 7.122488 45 H 4.580812 6.844864 5.865850 7.050662 6.737488 46 H 4.596481 5.573977 4.588252 6.089822 3.781724 47 H 2.676233 8.956401 7.684959 9.113122 8.222553 48 H 2.676185 8.049024 6.780424 8.413850 6.059038 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990476 4.822313 0.000000 39 H 3.172068 4.712611 2.411790 0.000000 40 H 4.930472 6.132238 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498499 4.300606 42 H 6.420131 7.187039 4.508409 5.357722 4.702280 43 H 6.815462 5.592503 6.667485 8.347231 9.355085 44 H 7.266485 8.339002 3.662843 4.660629 7.154874 45 H 8.032700 6.783856 7.431875 9.306695 11.177763 46 H 5.499922 4.866862 4.470443 6.054674 9.518187 47 H 9.758755 8.563467 8.810100 10.753459 13.285550 48 H 7.825619 7.159746 6.524797 8.119467 11.945116 41 42 43 44 45 41 H 0.000000 42 H 6.242875 0.000000 43 H 10.485524 7.610378 0.000000 44 H 5.806682 4.167878 9.291124 0.000000 45 H 11.654237 9.146107 2.249347 10.006662 0.000000 46 H 8.509548 8.080291 4.798977 7.538849 4.298494 47 H 13.206994 11.060143 4.700282 11.197269 2.451451 48 H 10.551841 10.217378 6.348167 9.072748 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741428 0.0622862 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2519094997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2226. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1468 418. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2226. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2702 58. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000511 -0.000003118 -0.000002142 2 9 0.000000290 -0.000002307 -0.000000790 3 9 -0.000000160 0.000001428 -0.000000227 4 8 -0.000000206 0.000001470 0.000000578 5 7 0.000000163 -0.000001030 0.000002749 6 7 0.000000175 -0.000000212 -0.000001466 7 7 -0.000000297 0.000000343 0.000003897 8 7 -0.000000130 -0.000000924 0.000005151 9 7 -0.000000255 0.000002425 -0.000000019 10 6 -0.000000000 0.000000096 0.000000113 11 6 0.000000056 -0.000000349 -0.000001707 12 6 0.000000062 -0.000001270 0.000001338 13 6 -0.000000053 0.000000425 -0.000000058 14 6 -0.000000026 0.000001079 -0.000002871 15 6 0.000000119 -0.000001119 -0.000001540 16 6 0.000000087 -0.000000787 -0.000000352 17 6 -0.000000248 0.000001989 0.000000326 18 6 0.000000174 -0.000001232 -0.000001309 19 6 0.000000090 -0.000000468 -0.000000496 20 6 -0.000000311 0.000002349 0.000000277 21 6 0.000000144 -0.000001987 0.000003888 22 6 0.000000394 -0.000002824 -0.000001890 23 6 -0.000000109 0.000001133 -0.000000201 24 6 0.000000093 -0.000000467 -0.000001097 25 6 -0.000000132 0.000000161 0.000005128 26 6 0.000000247 -0.000001363 -0.000001260 27 6 -0.000000144 0.000001234 -0.000000799 28 6 0.000000085 -0.000000634 -0.000000983 29 6 -0.000000163 0.000001973 -0.000000445 30 6 -0.000000027 0.000001056 -0.000000565 31 6 -0.000000306 0.000001759 -0.000000209 32 1 0.000000240 -0.000001355 -0.000002127 33 1 0.000000117 -0.000001502 0.000001437 34 1 0.000000268 -0.000002511 0.000000885 35 1 -0.000000149 0.000002080 -0.000002449 36 1 -0.000000081 0.000001585 -0.000002906 37 1 0.000000064 0.000000725 -0.000004093 38 1 -0.000000238 0.000001543 0.000001793 39 1 -0.000000366 0.000002944 0.000000649 40 1 0.000000196 -0.000001438 -0.000000832 41 1 -0.000000441 0.000003580 0.000000524 42 1 0.000000198 -0.000003039 0.000003499 43 1 0.000000509 -0.000003815 -0.000002030 44 1 -0.000000372 0.000001205 0.000006070 45 1 0.000000372 -0.000002665 -0.000001596 46 1 -0.000000218 0.000001937 -0.000000647 47 1 0.000000181 -0.000001367 -0.000001065 48 1 -0.000000402 0.000003267 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 RMS 0.000001643 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 0.000000029 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= 4.14D-11 DEPred=-3.17D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.14260812D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72439 0.27561 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 -0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 -0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 -0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 -0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 0.00000 -0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86956 0.00000 0.00000 0.00000 0.00000 1.86956 A3 2.09797 -0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 -0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 0.00000 -0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92019 -0.00000 -0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 0.00000 -0.00000 1.87149 A21 1.94720 -0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 -0.00000 1.89620 A25 1.94532 0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 -0.00000 -0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 -0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 -0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 -0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 0.00000 0.00000 -0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 0.00000 -0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 0.00000 -0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 0.00000 -0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 0.00000 -0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 -0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 -0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 0.00000 0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72556 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 -0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 -0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 -0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00000 0.00000 -0.92454 D31 1.24660 0.00000 0.00000 0.00000 0.00000 1.24660 D32 -2.98885 0.00000 0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 0.00000 0.00000 -2.99464 D34 -0.82351 0.00000 0.00000 0.00000 0.00000 -0.82350 D35 1.22423 0.00000 0.00000 0.00000 0.00000 1.22424 D36 1.17167 0.00000 0.00000 0.00000 0.00000 1.17167 D37 -2.94039 -0.00000 0.00000 0.00000 0.00000 -2.94038 D38 -0.89265 0.00000 0.00000 0.00000 0.00000 -0.89264 D39 1.15748 -0.00000 -0.00000 -0.00000 -0.00000 1.15748 D40 -0.92715 0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 -0.00000 0.00000 0.00000 0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 0.00000 2.15723 D54 1.12786 0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 -0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 -0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92718 0.00000 0.00000 0.00000 0.00001 1.92718 D64 -1.24575 0.00000 0.00000 0.00000 0.00001 -1.24575 D65 -2.17267 0.00000 0.00000 0.00000 0.00001 -2.17266 D66 0.93759 0.00000 0.00000 0.00000 0.00001 0.93759 D67 -0.11052 0.00000 0.00000 0.00000 0.00001 -0.11052 D68 2.99973 0.00000 0.00000 0.00000 0.00001 2.99974 D69 -0.00123 0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 -0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 -0.00000 0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12054 0.00000 0.00001 -0.00000 0.00001 -3.12053 D90 0.02137 0.00000 0.00001 -0.00000 0.00001 0.02138 D91 0.01994 0.00000 0.00001 -0.00000 0.00001 0.01995 D92 -3.12134 0.00000 0.00001 -0.00000 0.00001 -3.12133 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 -0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D102 0.00199 0.00000 0.00000 -0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 -0.00000 0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 -0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 0.00000 -0.00000 0.00000 -0.00000 3.13988 D112 -0.00100 0.00000 -0.00000 0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.037535D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713791 2.562425 2 9 0 -3.569248 -1.143961 1.731350 3 9 0 -7.010174 -1.112389 -1.438997 4 8 0 -0.873667 0.291267 -1.258017 5 7 0 -2.131464 2.040654 0.731693 6 7 0 1.550471 -1.017448 0.229471 7 7 0 -1.824193 2.743504 -0.380963 8 7 0 -3.485732 3.761325 0.752644 9 7 0 8.661933 0.927557 -1.671007 10 6 0 -1.561456 -0.209440 -0.138602 11 6 0 -0.886586 -1.561874 0.255934 12 6 0 -1.438699 0.801549 1.026235 13 6 0 -3.038261 -0.457415 -0.476343 14 6 0 -0.805193 -2.513044 -0.941184 15 6 0 0.478582 -1.382899 0.865905 16 6 0 -3.968997 -0.908061 0.461431 17 6 0 -3.519366 -0.241667 -1.770111 18 6 0 2.652344 -0.968158 1.054878 19 6 0 -5.304112 -1.135607 0.170110 20 6 0 -4.850932 -0.455910 -2.113845 21 6 0 -3.122957 2.659231 1.391456 22 6 0 2.404349 -1.315417 2.360718 23 6 0 -5.722300 -0.899859 -1.131291 24 6 0 3.949164 -0.565486 0.491104 25 6 0 -2.666639 3.762964 -0.324940 26 6 0 5.113454 -0.519680 1.274028 27 6 0 4.034987 -0.215426 -0.865043 28 6 0 6.325589 -0.136972 0.724157 29 6 0 5.242171 0.168899 -1.426833 30 6 0 6.397472 0.210537 -0.633510 31 6 0 7.645516 0.605713 -1.205349 32 1 0 -1.526744 -2.011920 1.020656 33 1 0 -0.380794 1.026750 1.183418 34 1 0 -1.859961 0.400829 1.948005 35 1 0 -0.152250 -2.099662 -1.711248 36 1 0 -1.796759 -2.677394 -1.370573 37 1 0 -0.403619 -3.479057 -0.624242 38 1 0 -1.072803 1.246458 -1.314450 39 1 0 -2.815690 0.097139 -2.521984 40 1 0 -5.988984 -1.484014 0.933923 41 1 0 -5.210752 -0.284928 -3.122154 42 1 0 -3.536286 2.282154 2.316575 43 1 0 3.087457 -1.360524 3.196789 44 1 0 -2.681031 4.529535 -1.087691 45 1 0 5.079868 -0.785927 2.325179 46 1 0 3.137079 -0.249165 -1.471465 47 1 0 7.218666 -0.105731 1.339031 48 1 0 5.296501 0.437577 -2.476497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610604 4.273448 6.297596 0.000000 5 N 5.075405 3.634325 6.201240 2.932806 0.000000 6 N 2.562361 5.336962 8.722238 3.130783 4.812573 7 N 5.930087 4.755993 6.548415 2.772397 1.351449 8 N 7.155944 5.002666 6.401411 4.786120 2.189792 9 N 9.352613 12.863476 15.806016 9.565725 11.113477 10 C 3.861223 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392979 3.841130 12 C 3.672112 2.970091 6.386067 2.407791 1.449849 13 C 5.017565 2.372172 4.139056 2.420126 2.919243 14 C 3.916353 4.081278 6.380552 2.822984 5.029282 15 C 1.749924 4.146205 7.840103 3.023649 4.307095 16 C 5.229514 1.352089 3.591953 3.738444 3.484895 17 C 6.259355 3.616193 3.612967 2.746995 3.659820 18 C 2.537978 6.260729 9.980203 4.400953 5.660584 19 C 6.536791 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958775 3.844343 6.111222 4.205504 1.342007 22 C 1.711966 6.009107 10.154422 5.140240 5.872865 23 C 7.497863 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641948 11.141431 5.201264 6.619961 25 C 7.072224 5.396382 6.623932 4.017220 2.090271 26 C 4.702262 8.717120 12.437610 6.550916 7.703134 27 C 4.977247 8.088747 11.096376 4.950359 6.757557 28 C 6.077373 9.996813 13.545229 7.479418 8.732918 29 C 6.294724 9.451922 12.319164 6.119391 7.907793 30 C 6.767010 10.332606 13.496811 7.298355 8.829261 31 C 8.191563 11.724184 14.757903 8.525147 10.069783 32 H 2.767124 2.330292 6.076763 3.305078 4.107621 33 H 3.270266 3.895954 7.443228 2.597011 2.072897 34 H 3.416079 2.314083 6.347149 3.356093 2.059650 35 H 4.385226 4.943757 6.933971 2.538189 5.198795 36 H 4.784491 3.887810 5.443676 3.110903 5.176054 37 H 3.821733 4.585052 7.064808 3.852008 5.940642 38 H 5.207863 4.606869 6.389995 0.977358 2.436844 39 H 6.469663 4.494334 4.497723 2.325242 3.851212 40 H 6.938361 2.570340 2.609920 5.841463 5.229211 41 H 8.360995 5.195092 2.599159 4.755767 5.453667 42 H 5.866374 3.475894 6.139636 4.881688 2.131596 43 H 2.446067 6.819541 11.113695 6.185808 6.699392 44 H 8.005355 6.397225 7.120126 4.610693 3.131567 45 H 4.432917 8.676867 12.666677 7.031658 7.907722 46 H 4.909960 7.485553 10.183955 4.052618 6.152619 47 H 6.775318 10.844857 14.532401 8.508121 9.612531 48 H 7.118627 9.940259 12.447210 6.291031 8.248454 6 7 8 9 10 6 N 0.000000 7 N 5.089768 0.000000 8 N 6.962307 2.254271 0.000000 9 N 7.613656 10.720108 12.707089 0.000000 10 C 3.236115 2.974499 4.501570 10.399938 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588693 2.428991 3.609082 10.455322 1.547260 13 C 4.676352 3.424754 4.416832 11.842294 1.535094 14 C 3.025953 5.383633 7.030082 10.099349 2.553951 15 C 1.299056 4.887192 6.495510 8.873633 2.558866 16 C 5.525423 4.317840 4.703352 12.940525 2.577666 17 C 5.504853 3.703322 4.731741 12.237686 2.548779 18 C 1.377625 5.989778 7.754697 6.865810 4.444790 19 C 6.855858 5.240326 5.256024 14.237162 3.867889 20 C 6.839913 4.732893 5.278788 13.590718 3.844864 21 C 6.058803 2.198944 1.324499 12.298821 3.606748 22 C 2.315191 6.470874 7.940546 7.774516 4.816367 23 C 7.399912 5.388165 5.502553 14.509890 4.332982 24 C 2.454883 6.711301 8.606241 5.395748 5.557898 25 C 6.398728 1.323689 1.353553 11.755338 4.127486 26 C 3.746161 7.843360 9.620023 4.833160 6.829802 27 C 2.830905 6.581762 8.659831 4.833696 5.643397 28 C 4.880749 8.714205 10.557441 3.511202 7.934424 29 C 4.216564 7.593150 9.686689 3.511404 6.934841 30 C 5.074062 8.606710 10.592792 2.591969 7.985352 31 C 6.468612 9.742954 11.734407 1.163411 9.304341 32 H 3.329294 4.966595 6.102444 10.940509 2.143366 33 H 2.969603 2.734580 4.159821 9.483064 2.160987 34 H 4.073808 3.303558 3.919815 11.139342 2.194416 35 H 2.799435 5.293515 7.178721 9.319630 2.834082 36 H 4.064420 5.510555 6.986972 11.066625 2.768378 37 H 3.256810 6.387290 7.988640 10.134012 3.502403 38 H 3.793485 1.917584 4.052118 9.746483 1.934177 39 H 5.279789 3.545460 4.959678 11.539046 2.710647 40 H 7.586653 6.078348 5.814870 15.074837 4.730523 41 H 7.581828 5.306064 5.861904 14.000976 4.714302 42 H 6.412369 3.228129 2.153226 12.904740 4.016950 43 H 3.359316 7.332643 8.684123 7.746325 5.836285 44 H 7.099968 2.103223 2.150471 11.915425 4.961059 45 H 4.111233 8.212559 9.824453 5.633536 7.107020 46 H 2.449646 5.895716 8.055577 5.652301 4.884090 47 H 5.847289 9.635860 11.396583 3.494429 8.904195 48 H 4.844801 7.772569 9.929868 3.495001 7.274335 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070551 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814833 4.491106 17 C 3.574819 3.638272 1.397084 3.634970 4.922863 18 C 3.676253 4.457501 5.915106 4.280829 2.221027 19 C 4.438874 4.407601 2.451923 4.834520 5.829652 20 C 4.749215 4.804647 2.442783 4.687743 6.175915 21 C 4.910040 2.533988 3.634463 6.129084 5.439310 22 C 3.914219 4.586001 6.197345 4.757944 2.438770 23 C 5.074129 5.089101 2.797995 5.178460 6.532462 24 C 4.942932 5.584283 7.054909 5.333699 3.585189 25 C 5.644457 3.479006 4.239413 6.575181 6.147392 26 C 6.174396 6.688628 8.337753 6.626541 4.732203 27 C 5.224117 5.879831 7.088053 5.358376 4.123978 28 C 7.366482 7.826636 9.445929 7.698515 5.979959 29 C 6.587029 7.145055 8.358305 6.633196 5.509673 30 C 7.549176 8.031788 9.460651 7.706552 6.310352 31 C 8.923595 9.356350 10.761263 9.011710 7.720726 32 H 1.094141 2.814852 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577935 34 H 2.768170 1.089816 2.828858 4.236816 3.133913 35 H 2.167550 4.191156 3.542743 1.090972 2.748348 36 H 2.172171 4.239804 2.696161 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787453 3.751568 39 H 3.767041 3.870679 2.131130 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607728 6.468714 41 H 5.633869 5.711213 3.427796 5.397230 7.034108 42 H 5.103303 2.873507 3.943812 6.408259 5.626387 43 H 4.947948 5.465524 7.199439 5.796882 3.498536 44 H 6.490811 4.462057 5.036966 7.289593 6.982590 45 H 6.362582 6.833670 8.594211 6.948813 4.863917 46 H 4.571323 5.317917 6.258471 4.576883 3.717022 47 H 8.305936 8.710394 10.422275 8.681984 6.876317 48 H 7.049436 7.600297 8.617997 6.949389 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648154 6.826298 0.000000 19 C 1.385344 2.783685 8.007249 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782368 4.309043 6.828274 4.544218 4.997713 22 C 6.662790 7.301170 1.373794 8.015702 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925624 7.810051 1.470282 9.276378 9.178205 25 C 4.912534 4.341973 7.251136 5.585457 5.076437 26 C 9.126997 9.158037 2.511219 10.493983 10.524767 27 C 8.142668 7.608423 2.482822 9.441242 8.976464 28 C 10.326767 10.156548 3.780605 11.685640 11.535623 29 C 9.464196 8.777866 3.762844 10.745979 10.135734 30 C 10.483980 9.991998 4.273870 11.806142 11.364952 31 C 11.830747 11.211227 5.702409 13.138377 12.574324 32 H 2.737853 3.859109 4.307596 3.969870 4.826644 33 H 4.140044 4.492533 3.632644 5.471896 5.749118 34 H 2.893291 4.121992 4.799239 4.169380 5.116496 35 H 4.550605 3.846177 4.098475 5.568716 4.994158 36 H 3.347446 3.009945 5.347786 4.129447 3.849079 37 H 4.527762 4.636981 4.296855 5.489771 5.580047 38 H 4.022890 2.899623 4.939125 5.077610 4.220349 39 H 3.352806 1.084095 6.620286 3.867723 2.148174 40 H 2.152978 3.867071 8.657556 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715679 4.803224 7.103207 4.406088 5.371583 43 H 7.581587 8.340986 2.220599 8.923554 9.593705 44 H 5.798801 4.892124 7.953623 6.368395 5.533184 45 H 9.239612 9.540149 2.745860 10.611015 10.882767 46 H 7.393683 6.663145 2.671016 8.644898 8.016465 47 H 11.250676 11.179918 4.655730 12.619310 12.558669 48 H 9.812829 8.870167 4.630147 11.038679 10.193146 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078185 8.854899 0.000000 24 C 7.824597 2.538564 9.812298 0.000000 25 C 2.091044 7.662743 5.632867 7.947971 0.000000 26 C 8.829367 3.025449 11.106019 1.403795 9.023723 27 C 8.036890 3.778161 9.784886 1.403225 7.812239 28 C 9.876186 4.409443 12.213775 2.425971 9.857498 29 C 9.171688 4.960038 11.020400 2.426864 8.756754 30 C 10.036690 5.219097 12.180707 2.803780 9.740280 31 C 11.265893 6.624002 13.452537 4.232337 10.820531 32 H 4.950257 4.211220 4.844610 5.688424 6.038152 33 H 3.198082 3.824762 6.131997 4.665088 3.871317 34 H 2.646750 4.615211 5.107986 6.066486 4.137748 35 H 6.410845 4.871566 5.727245 4.901596 6.527969 36 H 6.153631 5.781594 4.315872 6.398565 6.582419 37 H 7.009737 4.634222 5.932767 5.355335 7.593267 38 H 3.677088 5.671036 5.124260 5.635896 3.138828 39 H 4.687616 7.285939 3.372894 7.435121 4.276388 40 H 5.058649 8.515410 2.162745 9.990324 6.336678 41 H 5.779242 9.439998 2.145544 9.850808 5.539165 42 H 1.081145 6.945186 5.176065 8.214217 3.150664 43 H 7.614913 1.080595 9.826307 2.948789 8.471264 44 H 3.136799 8.480335 6.223307 8.509484 1.081494 45 H 8.945797 2.727640 11.342266 2.165853 9.366104 46 H 7.472826 4.044677 8.889753 2.147374 7.148065 47 H 10.704995 5.068020 13.198550 3.408811 10.744991 48 H 9.528067 5.902218 11.180889 3.410001 8.893761 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520930 8.394569 33 H 5.708451 5.023775 6.822077 6.258359 7.064865 34 H 7.066123 6.560749 8.293989 7.866613 8.653648 35 H 6.255865 4.668979 7.193452 5.858928 7.028328 36 H 7.707184 6.350285 8.764370 7.592832 8.719452 37 H 6.542127 5.514572 7.633476 6.769541 7.737443 38 H 6.934641 5.331847 7.797821 6.407235 7.572438 39 H 8.812576 7.055135 9.703362 8.132259 9.405400 40 H 11.149427 10.262826 12.389803 11.595004 12.599708 41 H 11.223669 9.517515 12.161545 10.599230 11.882327 42 H 9.151786 8.583984 10.278353 9.774470 10.567599 43 H 2.916966 4.325222 4.253997 5.325393 5.300531 44 H 9.582604 8.226125 10.304285 9.050265 10.063759 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384815 3.251648 0.000000 34 H 10.016971 2.606218 1.778850 0.000000 35 H 8.269229 3.059450 4.266823 4.749618 0.000000 36 H 9.998133 2.496746 4.716833 4.526855 1.776020 37 H 9.044977 2.473781 4.854941 4.877592 1.774120 38 H 8.742514 4.034329 2.601248 3.460971 3.493048 39 H 10.555994 4.319701 4.530221 4.581097 3.546426 40 H 13.958618 4.494195 6.149632 4.650788 6.437656 41 H 13.028853 5.806660 6.602041 6.115929 5.556290 42 H 11.842597 4.914951 3.580114 2.546624 6.846559 43 H 6.634818 5.143027 4.667066 5.398034 5.927129 44 H 11.047525 6.969086 4.766396 5.189974 7.122487 45 H 4.580812 6.844864 5.865854 7.050664 6.737485 46 H 4.596481 5.573977 4.588223 6.089801 3.781735 47 H 2.676233 8.956401 7.684954 9.113117 8.222552 48 H 2.676185 8.049024 6.780396 8.413829 6.059048 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990474 4.822312 0.000000 39 H 3.172066 4.712610 2.411790 0.000000 40 H 4.930477 6.132241 6.056359 4.951074 0.000000 41 H 4.521867 6.288923 4.768182 2.498500 4.300606 42 H 6.420135 7.187041 4.508409 5.357724 4.702284 43 H 6.815461 5.592501 6.667488 8.347233 9.355084 44 H 7.266484 8.339001 3.662842 4.660630 7.154876 45 H 8.032698 6.783853 7.431881 9.306698 11.177763 46 H 5.499931 4.866881 4.470419 6.054666 9.518181 47 H 9.758755 8.563468 8.810098 10.753460 13.285548 48 H 7.825628 7.159765 6.524774 8.119458 11.945109 41 42 43 44 45 41 H 0.000000 42 H 6.242878 0.000000 43 H 10.485525 7.610378 0.000000 44 H 5.806684 4.167878 9.291126 0.000000 45 H 11.654239 9.146109 2.249348 10.006667 0.000000 46 H 8.509544 8.080261 4.798977 7.538810 4.298494 47 H 13.206995 11.060135 4.700283 11.197262 2.451451 48 H 10.551836 10.217345 6.348167 9.072702 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741426 0.0622863 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2521836742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2309 1074. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2916 1152. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000420 -0.000003146 -0.000002081 2 9 0.000000307 -0.000002308 -0.000000765 3 9 -0.000000173 0.000001432 -0.000000236 4 8 -0.000000201 0.000001498 0.000000616 5 7 -0.000000064 -0.000000952 0.000002987 6 7 0.000000064 -0.000000232 -0.000001331 7 7 -0.000000139 0.000000357 0.000003732 8 7 -0.000000056 -0.000001168 0.000005316 9 7 -0.000000313 0.000002395 0.000000008 10 6 -0.000000022 0.000000063 0.000000076 11 6 0.000000120 -0.000000385 -0.000001683 12 6 0.000000126 -0.000001368 0.000001303 13 6 -0.000000061 0.000000420 0.000000009 14 6 -0.000000028 0.000001099 -0.000002847 15 6 0.000000199 -0.000001059 -0.000001665 16 6 0.000000133 -0.000000758 -0.000000465 17 6 -0.000000231 0.000001998 0.000000358 18 6 0.000000216 -0.000001201 -0.000001512 19 6 0.000000062 -0.000000470 -0.000000516 20 6 -0.000000279 0.000002360 0.000000251 21 6 0.000000085 -0.000001890 0.000003829 22 6 0.000000390 -0.000002812 -0.000001835 23 6 -0.000000127 0.000001099 -0.000000130 24 6 0.000000091 -0.000000445 -0.000001185 25 6 -0.000000205 0.000000270 0.000005076 26 6 0.000000187 -0.000001362 -0.000001258 27 6 -0.000000118 0.000001200 -0.000000710 28 6 0.000000109 -0.000000648 -0.000000931 29 6 -0.000000288 0.000001945 -0.000000449 30 6 -0.000000139 0.000001026 -0.000000542 31 6 -0.000000070 0.000001843 -0.000000311 32 1 0.000000234 -0.000001344 -0.000002132 33 1 0.000000125 -0.000001495 0.000001431 34 1 0.000000265 -0.000002498 0.000000873 35 1 -0.000000162 0.000002068 -0.000002435 36 1 -0.000000082 0.000001577 -0.000002914 37 1 0.000000063 0.000000720 -0.000004103 38 1 -0.000000246 0.000001540 0.000001801 39 1 -0.000000380 0.000002950 0.000000644 40 1 0.000000203 -0.000001439 -0.000000837 41 1 -0.000000445 0.000003581 0.000000522 42 1 0.000000247 -0.000003015 0.000003401 43 1 0.000000522 -0.000003815 -0.000002008 44 1 -0.000000361 0.000001201 0.000006066 45 1 0.000000373 -0.000002652 -0.000001594 46 1 -0.000000197 0.000001917 -0.000000642 47 1 0.000000217 -0.000001343 -0.000001059 48 1 -0.000000371 0.000003249 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001642 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 0.000000017 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= -3.55D-11 DEPred=-4.04D-12 R= 8.79D+00 Trust test= 8.79D+00 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-4.09111840D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67402 0.32598 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 -0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 -0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 -0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 0.00000 -0.00000 2.04852 R47 2.65181 0.00000 -0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 -0.00000 0.00000 0.00000 1.86956 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 0.00000 -0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 -0.00000 0.00000 1.92018 A19 1.89867 -0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 -0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 -0.00000 0.00000 -0.00000 0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 0.00000 1.90526 A27 2.14809 -0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 0.00000 -0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 -0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 0.00000 -0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 0.00000 -0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 -0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 0.00000 -0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 -0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 0.00000 -0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 -0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 -0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 -0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 -0.00000 -0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 0.00000 -0.00000 0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 -0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92454 -0.00000 -0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 -0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 -0.00000 -0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99464 -0.00000 -0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 -0.00000 -0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00000 -0.00000 -0.00000 1.22423 D36 1.17167 -0.00000 -0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 0.00000 -0.00000 -0.00000 -0.00000 -2.94038 D38 -0.89264 -0.00000 -0.00000 -0.00000 -0.00000 -0.89265 D39 1.15748 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 -0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98933 0.00000 -0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 0.00000 -0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 -0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 -0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 -0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.92718 -0.00000 -0.00000 -0.00000 -0.00000 1.92718 D64 -1.24575 -0.00000 -0.00000 -0.00000 -0.00000 -1.24575 D65 -2.17266 -0.00000 -0.00000 -0.00000 -0.00000 -2.17267 D66 0.93759 -0.00000 -0.00000 -0.00000 -0.00000 0.93759 D67 -0.11052 -0.00000 -0.00000 -0.00000 -0.00000 -0.11052 D68 2.99974 -0.00000 -0.00000 -0.00000 -0.00000 2.99973 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 -0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12053 -0.00000 -0.00000 0.00000 -0.00000 -3.12053 D90 0.02138 -0.00000 -0.00000 0.00000 -0.00000 0.02138 D91 0.01995 -0.00000 -0.00000 0.00000 -0.00000 0.01995 D92 -3.12133 -0.00000 -0.00000 0.00000 -0.00000 -3.12133 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 -0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 -0.00000 0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 -0.00000 0.00000 3.13988 D112 -0.00100 -0.00000 0.00000 -0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 0.00000 0.00000 -0.00078 D117 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 -0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.135453D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713780 2.562427 2 9 0 -3.569249 -1.143965 1.731348 3 9 0 -7.010171 -1.112395 -1.439003 4 8 0 -0.873667 0.291274 -1.258014 5 7 0 -2.131470 2.040655 0.731697 6 7 0 1.550472 -1.017445 0.229471 7 7 0 -1.824199 2.743507 -0.380956 8 7 0 -3.485744 3.761322 0.752649 9 7 0 8.661939 0.927540 -1.671013 10 6 0 -1.561457 -0.209437 -0.138600 11 6 0 -0.886585 -1.561870 0.255935 12 6 0 -1.438703 0.801551 1.026238 13 6 0 -3.038261 -0.457413 -0.476343 14 6 0 -0.805190 -2.513039 -0.941184 15 6 0 0.478583 -1.382893 0.865905 16 6 0 -3.968997 -0.908064 0.461428 17 6 0 -3.519365 -0.241665 -1.770112 18 6 0 2.652345 -0.968153 1.054878 19 6 0 -5.304111 -1.135612 0.170106 20 6 0 -4.850930 -0.455910 -2.113847 21 6 0 -3.122966 2.659228 1.391460 22 6 0 2.404350 -1.315408 2.360719 23 6 0 -5.722298 -0.899863 -1.131295 24 6 0 3.949166 -0.565485 0.491103 25 6 0 -2.666648 3.762965 -0.324933 26 6 0 5.113456 -0.519677 1.274028 27 6 0 4.034991 -0.215432 -0.865045 28 6 0 6.325592 -0.136973 0.724156 29 6 0 5.242176 0.168888 -1.426837 30 6 0 6.397476 0.210528 -0.633513 31 6 0 7.645522 0.605699 -1.205353 32 1 0 -1.526742 -2.011918 1.020656 33 1 0 -0.380799 1.026754 1.183423 34 1 0 -1.859965 0.400829 1.948008 35 1 0 -0.152248 -2.099655 -1.711249 36 1 0 -1.796757 -2.677390 -1.370573 37 1 0 -0.403614 -3.479051 -0.624243 38 1 0 -1.072805 1.246465 -1.314445 39 1 0 -2.815689 0.097144 -2.521984 40 1 0 -5.988983 -1.484022 0.933917 41 1 0 -5.210749 -0.284927 -3.122157 42 1 0 -3.536296 2.282148 2.316577 43 1 0 3.087457 -1.360514 3.196790 44 1 0 -2.681042 4.529538 -1.087683 45 1 0 5.079868 -0.785919 2.325180 46 1 0 3.137083 -0.249173 -1.471468 47 1 0 7.218668 -0.105731 1.339030 48 1 0 5.296506 0.437560 -2.476502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610601 4.273448 6.297596 0.000000 5 N 5.075401 3.634324 6.201240 2.932807 0.000000 6 N 2.562361 5.336964 8.722238 3.130784 4.812578 7 N 5.930082 4.755993 6.548415 2.772397 1.351449 8 N 7.155940 5.002665 6.401409 4.786120 2.189792 9 N 9.352613 12.863481 15.806018 9.565730 11.113493 10 C 3.861221 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392979 3.841130 12 C 3.672108 2.970090 6.386068 2.407791 1.449849 13 C 5.017564 2.372172 4.139056 2.420126 2.919243 14 C 3.916354 4.081276 6.380549 2.822985 5.029283 15 C 1.749924 4.146206 7.840103 3.023648 4.307096 16 C 5.229514 1.352089 3.591953 3.738444 3.484895 17 C 6.259354 3.616193 3.612967 2.746996 3.659820 18 C 2.537978 6.260731 9.980203 4.400953 5.660589 19 C 6.536791 2.333944 2.345295 4.868713 4.524346 20 C 7.405308 4.111162 2.355570 4.136345 4.661053 21 C 5.958771 3.844342 6.111220 4.205504 1.342007 22 C 1.711966 6.009108 10.154423 5.140239 5.872865 23 C 7.497863 3.590255 1.341071 4.994406 5.001143 24 C 3.979085 7.641951 11.141431 5.201266 6.619970 25 C 7.072220 5.396382 6.623931 4.017220 2.090271 26 C 4.702262 8.717123 12.437611 6.550917 7.703141 27 C 4.977247 8.088751 11.096377 4.950364 6.757571 28 C 6.077373 9.996816 13.545230 7.479420 8.732928 29 C 6.294724 9.451927 12.319165 6.119396 7.907809 30 C 6.767011 10.332610 13.496812 7.298359 8.829275 31 C 8.191564 11.724189 14.757905 8.525152 10.069798 32 H 2.767125 2.330292 6.076764 3.305078 4.107620 33 H 3.270261 3.895954 7.443228 2.597010 2.072897 34 H 3.416076 2.314083 6.347150 3.356093 2.059650 35 H 4.385228 4.943755 6.933967 2.538190 5.198795 36 H 4.784493 3.887806 5.443673 3.110906 5.176053 37 H 3.821736 4.585050 7.064806 3.852009 5.940642 38 H 5.207859 4.606869 6.389995 0.977358 2.436844 39 H 6.469662 4.494334 4.497723 2.325243 3.851211 40 H 6.938362 2.570340 2.609920 5.841463 5.229211 41 H 8.360995 5.195092 2.599159 4.755767 5.453667 42 H 5.866371 3.475892 6.139634 4.881688 2.131596 43 H 2.446067 6.819542 11.113696 6.185806 6.699391 44 H 8.005351 6.397224 7.120125 4.610693 3.131567 45 H 4.432917 8.676869 12.666677 7.031658 7.907725 46 H 4.909960 7.485558 10.183956 4.052624 6.152634 47 H 6.775318 10.844860 14.532402 8.508122 9.612540 48 H 7.118628 9.940264 12.447211 6.291038 8.248473 6 7 8 9 10 6 N 0.000000 7 N 5.089773 0.000000 8 N 6.962313 2.254271 0.000000 9 N 7.613657 10.720125 12.707111 0.000000 10 C 3.236117 2.974499 4.501569 10.399944 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588698 2.428991 3.609082 10.455334 1.547260 13 C 4.676353 3.424754 4.416830 11.842298 1.535094 14 C 3.025951 5.383634 7.030081 10.099345 2.553951 15 C 1.299056 4.887192 6.495511 8.873633 2.558866 16 C 5.525424 4.317840 4.703350 12.940529 2.577666 17 C 5.504853 3.703321 4.731739 12.237689 2.548779 18 C 1.377625 5.989782 7.754703 6.865810 4.444791 19 C 6.855859 5.240326 5.256023 14.237165 3.867889 20 C 6.839913 4.732893 5.278786 13.590720 3.844864 21 C 6.058809 2.198944 1.324499 12.298841 3.606748 22 C 2.315191 6.470873 7.940546 7.774517 4.816367 23 C 7.399912 5.388166 5.502551 14.509892 4.332982 24 C 2.454883 6.711309 8.606251 5.395748 5.557901 25 C 6.398733 1.323689 1.353553 11.755359 4.127486 26 C 3.746161 7.843366 9.620032 4.833160 6.829804 27 C 2.830905 6.581776 8.659848 4.833696 5.643402 28 C 4.880749 8.714214 10.557453 3.511202 7.934427 29 C 4.216564 7.593167 9.686708 3.511404 6.934847 30 C 5.074062 8.606725 10.592810 2.591969 7.985357 31 C 6.468612 9.742970 11.734428 1.163411 9.304346 32 H 3.329294 4.966595 6.102443 10.940508 2.143366 33 H 2.969610 2.734580 4.159821 9.483077 2.160987 34 H 4.073813 3.303558 3.919815 11.139354 2.194416 35 H 2.799433 5.293516 7.178721 9.319626 2.834081 36 H 4.064419 5.510556 6.986971 11.066621 2.768379 37 H 3.256806 6.387291 7.988639 10.134004 3.502403 38 H 3.793488 1.917584 4.052118 9.746492 1.934177 39 H 5.279789 3.545460 4.959677 11.539049 2.710647 40 H 7.586654 6.078348 5.814868 15.074840 4.730523 41 H 7.581827 5.306064 5.861902 14.000978 4.714302 42 H 6.412374 3.228129 2.153226 12.904759 4.016949 43 H 3.359316 7.332641 8.684123 7.746325 5.836284 44 H 7.099973 2.103223 2.150471 11.915447 4.961059 45 H 4.111233 8.212562 9.824457 5.633536 7.107021 46 H 2.449647 5.895734 8.055595 5.652301 4.884096 47 H 5.847289 9.635868 11.396595 3.494429 8.904198 48 H 4.844802 7.772590 9.929891 3.495001 7.274342 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070550 0.000000 15 C 1.505916 2.910926 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814831 4.491106 17 C 3.574819 3.638272 1.397084 3.634970 4.922862 18 C 3.676253 4.457505 5.915107 4.280828 2.221027 19 C 4.438874 4.407601 2.451923 4.834518 5.829652 20 C 4.749215 4.804647 2.442783 4.687742 6.175915 21 C 4.910039 2.533988 3.634462 6.129083 5.439311 22 C 3.914219 4.586001 6.197345 4.757944 2.438770 23 C 5.074128 5.089101 2.797995 5.178458 6.532462 24 C 4.942932 5.584290 7.054911 5.333696 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174396 6.688634 8.337755 6.626539 4.732203 27 C 5.224118 5.879842 7.088056 5.358372 4.123978 28 C 7.366482 7.826644 9.445931 7.698513 5.979960 29 C 6.587029 7.145067 8.358309 6.633191 5.509674 30 C 7.549176 8.031798 9.460654 7.706548 6.310352 31 C 8.923596 9.356361 10.761267 9.011706 7.720726 32 H 1.094141 2.814851 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150205 2.577936 34 H 2.768170 1.089816 2.828858 4.236815 3.133914 35 H 2.167550 4.191157 3.542741 1.090972 2.748348 36 H 2.172171 4.239804 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787454 3.751567 39 H 3.767041 3.870679 2.131130 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607726 6.468714 41 H 5.633869 5.711213 3.427796 5.397229 7.034108 42 H 5.103302 2.873507 3.943811 6.408258 5.626388 43 H 4.947948 5.465523 7.199439 5.796883 3.498535 44 H 6.490811 4.462057 5.036966 7.289593 6.982591 45 H 6.362581 6.833672 8.594211 6.948812 4.863917 46 H 4.571324 5.317930 6.258475 4.576878 3.717022 47 H 8.305936 8.710400 10.422277 8.681982 6.876317 48 H 7.049436 7.600311 8.618002 6.949384 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648155 6.826299 0.000000 19 C 1.385344 2.783685 8.007251 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782366 4.309042 6.828280 4.544217 4.997711 22 C 6.662791 7.301170 1.373794 8.015702 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925626 7.810052 1.470282 9.276380 9.178206 25 C 4.912533 4.341972 7.251141 5.585456 5.076436 26 C 9.126999 9.158038 2.511219 10.493985 10.524768 27 C 8.142671 7.608425 2.482822 9.441245 8.976465 28 C 10.326769 10.156549 3.780605 11.685642 11.535624 29 C 9.464199 8.777869 3.762844 10.745981 10.135735 30 C 10.483983 9.992000 4.273870 11.806144 11.364953 31 C 11.830751 11.211229 5.702409 13.138380 12.574326 32 H 2.737853 3.859109 4.307596 3.969870 4.826644 33 H 4.140044 4.492532 3.632650 5.471896 5.749117 34 H 2.893291 4.121992 4.799243 4.169380 5.116497 35 H 4.550603 3.846175 4.098475 5.568713 4.994155 36 H 3.347443 3.009945 5.347785 4.129444 3.849078 37 H 4.527760 4.636980 4.296853 5.489770 5.580046 38 H 4.022890 2.899623 4.939127 5.077611 4.220349 39 H 3.352806 1.084095 6.620286 3.867723 2.148173 40 H 2.152978 3.867071 8.657557 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715678 4.803222 7.103213 4.406086 5.371581 43 H 7.581587 8.340985 2.220599 8.923554 9.593705 44 H 5.798800 4.892123 7.953628 6.368394 5.533183 45 H 9.239613 9.540149 2.745860 10.611016 10.882767 46 H 7.393686 6.663148 2.671016 8.644900 8.016467 47 H 11.250679 11.179919 4.655730 12.619312 12.558669 48 H 9.812833 8.870170 4.630147 11.038682 10.193148 21 22 23 24 25 21 C 0.000000 22 C 6.876657 0.000000 23 C 5.078183 8.854899 0.000000 24 C 7.824607 2.538564 9.812299 0.000000 25 C 2.091044 7.662742 5.632866 7.947981 0.000000 26 C 8.829375 3.025449 11.106020 1.403795 9.023731 27 C 8.036905 3.778161 9.784888 1.403225 7.812255 28 C 9.876198 4.409443 12.213777 2.425971 9.857509 29 C 9.171706 4.960038 11.020402 2.426864 8.756773 30 C 10.036706 5.219097 12.180709 2.803780 9.740297 31 C 11.265911 6.624002 13.452539 4.232337 10.820550 32 H 4.950255 4.211220 4.844611 5.688424 6.038151 33 H 3.198083 3.824762 6.131997 4.665097 3.871317 34 H 2.646750 4.615211 5.107986 6.066493 4.137748 35 H 6.410845 4.871566 5.727242 4.901595 6.527969 36 H 6.153629 5.781594 4.315870 6.398563 6.582419 37 H 7.009736 4.634222 5.932766 5.355330 7.593267 38 H 3.677088 5.671034 5.124261 5.635900 3.138828 39 H 4.687614 7.285938 3.372894 7.435122 4.276387 40 H 5.058647 8.515411 2.162745 9.990325 6.336677 41 H 5.779240 9.439998 2.145544 9.850808 5.539163 42 H 1.081145 6.945188 5.176063 8.214227 3.150664 43 H 7.614913 1.080595 9.826307 2.948789 8.471263 44 H 3.136799 8.480335 6.223306 8.509494 1.081494 45 H 8.945801 2.727640 11.342266 2.165853 9.366107 46 H 7.472842 4.044677 8.889755 2.147374 7.148083 47 H 10.705006 5.068020 13.198551 3.408812 10.745002 48 H 9.528088 5.902219 11.180891 3.410001 8.893784 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141344 8.078519 7.520930 8.394568 33 H 5.708458 5.023788 6.822086 6.258373 7.064877 34 H 7.066128 6.560759 8.293997 7.866624 8.653658 35 H 6.255865 4.668975 7.193450 5.858924 7.028325 36 H 7.707183 6.350282 8.764368 7.592828 8.719449 37 H 6.542124 5.514564 7.633471 6.769532 7.737436 38 H 6.934643 5.331856 7.797825 6.407245 7.572446 39 H 8.812576 7.055137 9.703362 8.132261 9.405402 40 H 11.149429 10.262828 12.389806 11.595007 12.599710 41 H 11.223669 9.517515 12.161545 10.599231 11.882328 42 H 9.151795 8.583998 10.278365 9.774487 10.567615 43 H 2.916966 4.325222 4.253997 5.325393 5.300531 44 H 9.582611 8.226142 10.304297 9.050286 10.063777 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384829 3.251647 0.000000 34 H 10.016982 2.606216 1.778850 0.000000 35 H 8.269225 3.059450 4.266825 4.749618 0.000000 36 H 9.998129 2.496746 4.716834 4.526854 1.776020 37 H 9.044969 2.473781 4.854942 4.877592 1.774120 38 H 8.742523 4.034329 2.601248 3.460971 3.493049 39 H 10.555997 4.319702 4.530221 4.581098 3.546425 40 H 13.958622 4.494195 6.149632 4.650788 6.437653 41 H 13.028854 5.806661 6.602041 6.115929 5.556287 42 H 11.842615 4.914949 3.580114 2.546624 6.846558 43 H 6.634818 5.143027 4.667065 5.398034 5.927130 44 H 11.047546 6.969085 4.766396 5.189974 7.122487 45 H 4.580812 6.844863 5.865857 7.050668 6.737485 46 H 4.596481 5.573977 4.588238 6.089812 3.781730 47 H 2.676233 8.956401 7.684961 9.113124 8.222551 48 H 2.676185 8.049024 6.780413 8.413841 6.059043 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990476 4.822312 0.000000 39 H 3.172067 4.712610 2.411790 0.000000 40 H 4.930473 6.132239 6.056360 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300607 42 H 6.420132 7.187040 4.508409 5.357722 4.702282 43 H 6.815462 5.592502 6.667486 8.347232 9.355085 44 H 7.266485 8.339002 3.662842 4.660629 7.154875 45 H 8.032697 6.783851 7.431880 9.306697 11.177765 46 H 5.499927 4.866872 4.470431 6.054669 9.518183 47 H 9.758753 8.563464 8.810102 10.753460 13.285550 48 H 7.825623 7.159754 6.524786 8.119462 11.945112 41 42 43 44 45 41 H 0.000000 42 H 6.242876 0.000000 43 H 10.485524 7.610380 0.000000 44 H 5.806683 4.167878 9.291125 0.000000 45 H 11.654239 9.146114 2.249348 10.006670 0.000000 46 H 8.509545 8.080277 4.798977 7.538829 4.298494 47 H 13.206995 11.060146 4.700283 11.197272 2.451451 48 H 10.551837 10.217364 6.348167 9.072727 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741427 0.0622862 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2519747799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 995. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2430 764. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 2 cycles NFock= 2 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000392 -0.000003155 -0.000002123 2 9 0.000000298 -0.000002310 -0.000000765 3 9 -0.000000183 0.000001432 -0.000000236 4 8 -0.000000184 0.000001455 0.000000594 5 7 -0.000000184 -0.000001042 0.000003205 6 7 -0.000000003 -0.000000273 -0.000001303 7 7 -0.000000056 0.000000357 0.000003583 8 7 0.000000001 -0.000001291 0.000005359 9 7 -0.000000262 0.000002427 -0.000000017 10 6 -0.000000028 0.000000029 0.000000098 11 6 0.000000109 -0.000000365 -0.000001634 12 6 0.000000163 -0.000001421 0.000001291 13 6 -0.000000089 0.000000433 -0.000000013 14 6 -0.000000019 0.000001111 -0.000002860 15 6 0.000000251 -0.000001046 -0.000001701 16 6 0.000000105 -0.000000747 -0.000000477 17 6 -0.000000202 0.000001983 0.000000388 18 6 0.000000172 -0.000001173 -0.000001587 19 6 0.000000107 -0.000000466 -0.000000477 20 6 -0.000000292 0.000002362 0.000000237 21 6 0.000000083 -0.000001776 0.000003769 22 6 0.000000420 -0.000002837 -0.000001789 23 6 -0.000000129 0.000001108 -0.000000134 24 6 0.000000109 -0.000000444 -0.000001192 25 6 -0.000000306 0.000000402 0.000005113 26 6 0.000000203 -0.000001375 -0.000001251 27 6 -0.000000085 0.000001234 -0.000000760 28 6 0.000000134 -0.000000616 -0.000001017 29 6 -0.000000194 0.000001954 -0.000000384 30 6 -0.000000078 0.000001065 -0.000000627 31 6 -0.000000327 0.000001746 -0.000000186 32 1 0.000000251 -0.000001345 -0.000002146 33 1 0.000000127 -0.000001481 0.000001434 34 1 0.000000271 -0.000002480 0.000000855 35 1 -0.000000166 0.000002059 -0.000002434 36 1 -0.000000072 0.000001579 -0.000002910 37 1 0.000000058 0.000000729 -0.000004104 38 1 -0.000000254 0.000001556 0.000001806 39 1 -0.000000372 0.000002946 0.000000636 40 1 0.000000196 -0.000001434 -0.000000840 41 1 -0.000000451 0.000003581 0.000000510 42 1 0.000000285 -0.000002997 0.000003346 43 1 0.000000564 -0.000003820 -0.000001959 44 1 -0.000000348 0.000001185 0.000006059 45 1 0.000000375 -0.000002664 -0.000001571 46 1 -0.000000195 0.000001924 -0.000000631 47 1 0.000000195 -0.000001355 -0.000001054 48 1 -0.000000389 0.000003254 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006059 RMS 0.000001643 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 0.000000029 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= 2.91D-11 DEPred=-1.14D-12 R=-2.56D+01 Trust test=-2.56D+01 RLast= 1.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-8.53037327D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621608D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53602 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 -0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86956 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 0.00000 0.00000 0.00000 0.00000 1.90527 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 -0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 -0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 -0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 -0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00001 -0.00001 3.14047 D5 -2.80481 0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00001 0.00001 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00001 0.00001 -0.92453 D31 1.24660 0.00000 0.00000 0.00001 0.00001 1.24660 D32 -2.98885 0.00000 0.00000 0.00001 0.00001 -2.98884 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82350 0.00000 0.00000 0.00001 0.00001 -0.82350 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22424 D36 1.17167 0.00000 0.00000 0.00001 0.00001 1.17167 D37 -2.94038 0.00000 0.00000 0.00001 0.00001 -2.94038 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89264 D39 1.15748 0.00000 0.00000 -0.00000 -0.00000 1.15748 D40 -0.92716 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12786 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92718 0.00000 0.00000 0.00002 0.00002 1.92720 D64 -1.24575 0.00000 0.00000 0.00002 0.00002 -1.24573 D65 -2.17267 0.00000 0.00000 0.00002 0.00002 -2.17264 D66 0.93759 0.00000 0.00000 0.00002 0.00002 0.93761 D67 -0.11052 0.00000 0.00000 0.00002 0.00002 -0.11050 D68 2.99973 0.00000 0.00000 0.00002 0.00002 2.99975 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00001 0.00001 3.13867 D87 -3.14054 -0.00000 0.00000 -0.00001 -0.00001 -3.14054 D88 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12053 0.00000 0.00000 0.00005 0.00005 -3.12048 D90 0.02138 0.00000 0.00000 0.00005 0.00005 0.02143 D91 0.01995 0.00000 0.00000 0.00006 0.00006 0.02000 D92 -3.12133 0.00000 0.00000 0.00006 0.00006 -3.12127 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 0.00199 0.00000 0.00000 0.00001 0.00001 0.00200 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 0.00001 0.00001 -3.13991 D105 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D107 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 0.00000 0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-5.857615D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713819 2.562426 2 9 0 -3.569245 -1.143937 1.731363 3 9 0 -7.010181 -1.112380 -1.438973 4 8 0 -0.873666 0.291241 -1.258031 5 7 0 -2.131443 2.040656 0.731667 6 7 0 1.550465 -1.017454 0.229477 7 7 0 -1.824173 2.743491 -0.380998 8 7 0 -3.485698 3.761337 0.752608 9 7 0 8.661910 0.927621 -1.670991 10 6 0 -1.561453 -0.209451 -0.138608 11 6 0 -0.886591 -1.561885 0.255939 12 6 0 -1.438685 0.801549 1.026218 13 6 0 -3.038261 -0.457420 -0.476341 14 6 0 -0.805201 -2.513065 -0.941171 15 6 0 0.478578 -1.382912 0.865909 16 6 0 -3.968997 -0.908050 0.461441 17 6 0 -3.519369 -0.241685 -1.770110 18 6 0 2.652340 -0.968171 1.054882 19 6 0 -5.304114 -1.135590 0.170128 20 6 0 -4.850938 -0.455924 -2.113836 21 6 0 -3.122927 2.659247 1.391429 22 6 0 2.404348 -1.315442 2.360720 23 6 0 -5.722305 -0.899855 -1.131274 24 6 0 3.949157 -0.565488 0.491110 25 6 0 -2.666611 3.762958 -0.324981 26 6 0 5.113461 -0.519744 1.274018 27 6 0 4.034964 -0.215352 -0.865018 28 6 0 6.325592 -0.137019 0.724150 29 6 0 5.242143 0.168990 -1.426805 30 6 0 6.397457 0.210568 -0.633499 31 6 0 7.645497 0.605761 -1.205334 32 1 0 -1.526751 -2.011922 1.020665 33 1 0 -0.380778 1.026745 1.183395 34 1 0 -1.859946 0.400841 1.947994 35 1 0 -0.152255 -2.099693 -1.711238 36 1 0 -1.796768 -2.677413 -1.370560 37 1 0 -0.403633 -3.479078 -0.624221 38 1 0 -1.072797 1.246432 -1.314473 39 1 0 -2.815694 0.097107 -2.521989 40 1 0 -5.988986 -1.483984 0.933948 41 1 0 -5.210760 -0.284951 -3.122147 42 1 0 -3.536254 2.282183 2.316554 43 1 0 3.087457 -1.360553 3.196790 44 1 0 -2.681002 4.529522 -1.087740 45 1 0 5.079889 -0.786056 2.325153 46 1 0 3.137044 -0.249044 -1.471427 47 1 0 7.218679 -0.105827 1.339010 48 1 0 5.296459 0.437728 -2.476455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753218 4.678896 0.000000 4 O 4.610617 4.273448 6.297596 0.000000 5 N 5.075425 3.634323 6.201242 2.932807 0.000000 6 N 2.562361 5.336955 8.722236 3.130779 4.812555 7 N 5.930108 4.755990 6.548415 2.772397 1.351449 8 N 7.155964 5.002665 6.401416 4.786121 2.189792 9 N 9.352613 12.863457 15.806008 9.565706 11.113419 10 C 3.861232 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369705 2.392980 3.841130 12 C 3.672130 2.970089 6.386068 2.407791 1.449849 13 C 5.017570 2.372172 4.139056 2.420126 2.919244 14 C 3.916344 4.081285 6.380557 2.822981 5.029282 15 C 1.749924 4.146202 7.840102 3.023653 4.307093 16 C 5.229515 1.352089 3.591953 3.738443 3.484895 17 C 6.259359 3.616193 3.612967 2.746995 3.659823 18 C 2.537978 6.260722 9.980202 4.400955 5.660574 19 C 6.536790 2.333944 2.345295 4.868713 4.524346 20 C 7.405311 4.111162 2.355570 4.136345 4.661056 21 C 5.958794 3.844342 6.111227 4.205505 1.342007 22 C 1.711966 6.009103 10.154421 5.140250 5.872871 23 C 7.497863 3.590255 1.341071 4.994405 5.001145 24 C 3.979086 7.641937 11.141428 5.201260 6.619936 25 C 7.072246 5.396380 6.623934 4.017220 2.090271 26 C 4.702263 8.717118 12.437614 6.550928 7.703144 27 C 4.977246 8.088724 11.096365 4.950327 6.757481 28 C 6.077374 9.996807 13.545231 7.479422 8.732913 29 C 6.294723 9.451897 12.319152 6.119358 7.907712 30 C 6.767011 10.332589 13.496805 7.298341 8.829215 31 C 8.191563 11.724166 14.757896 8.525130 10.069730 32 H 2.767123 2.330294 6.076759 3.305078 4.107623 33 H 3.270289 3.895953 7.443229 2.597011 2.072897 34 H 3.416094 2.314081 6.347150 3.356093 2.059650 35 H 4.385218 4.943763 6.933980 2.538187 5.198794 36 H 4.784484 3.887820 5.443683 3.110898 5.176054 37 H 3.821717 4.585058 7.064811 3.852006 5.940642 38 H 5.207879 4.606868 6.389995 0.977358 2.436844 39 H 6.469669 4.494333 4.497723 2.325242 3.851215 40 H 6.938359 2.570340 2.609920 5.841463 5.229210 41 H 8.360997 5.195092 2.599160 4.755766 5.453670 42 H 5.866390 3.475894 6.139643 4.881690 2.131595 43 H 2.446068 6.819536 11.113694 6.185819 6.699401 44 H 8.005377 6.397223 7.120128 4.610693 3.131567 45 H 4.432919 8.676876 12.666686 7.031685 7.907769 46 H 4.909958 7.485520 10.183938 4.052560 6.152504 47 H 6.775320 10.844857 14.532406 8.508134 9.612546 48 H 7.118626 9.940226 12.447192 6.290982 8.248342 6 7 8 9 10 6 N 0.000000 7 N 5.089752 0.000000 8 N 6.962288 2.254271 0.000000 9 N 7.613655 10.720047 12.707013 0.000000 10 C 3.236108 2.974499 4.501571 10.399918 0.000000 11 C 2.497268 4.452080 5.944639 10.054082 1.562109 12 C 3.588675 2.428991 3.609082 10.455279 1.547260 13 C 4.676348 3.424753 4.416834 11.842278 1.535094 14 C 3.025960 5.383631 7.030083 10.099364 2.553950 15 C 1.299056 4.887192 6.495508 8.873632 2.558866 16 C 5.525418 4.317838 4.703353 12.940509 2.577667 17 C 5.504851 3.703323 4.731746 12.237674 2.548779 18 C 1.377625 5.989771 7.754684 6.865810 4.444787 19 C 6.855855 5.240325 5.256026 14.237149 3.867889 20 C 6.839912 4.732894 5.278794 13.590709 3.844864 21 C 6.058784 2.198944 1.324499 12.298754 3.606750 22 C 2.315191 6.470885 7.940552 7.774517 4.816372 23 C 7.399910 5.388165 5.502557 14.509880 4.332982 24 C 2.454883 6.711279 8.606211 5.395748 5.557890 25 C 6.398711 1.323689 1.353553 11.755266 4.127487 26 C 3.746160 7.843376 9.620034 4.833160 6.829807 27 C 2.830904 6.581680 8.659741 4.833696 5.643367 28 C 4.880748 8.714204 10.557434 3.511202 7.934424 29 C 4.216563 7.593062 9.686589 3.511404 6.934810 30 C 5.074061 8.606663 10.592734 2.591969 7.985336 31 C 6.468611 9.742898 11.734339 1.163411 9.304322 32 H 3.329295 4.966596 6.102446 10.940509 2.143366 33 H 2.969580 2.734581 4.159820 9.483014 2.160987 34 H 4.073790 3.303558 3.919816 11.139300 2.194416 35 H 2.799441 5.293513 7.178722 9.319643 2.834082 36 H 4.064425 5.510552 6.986975 11.066638 2.768378 37 H 3.256822 6.387289 7.988641 10.134042 3.502403 38 H 3.793477 1.917583 4.052118 9.746449 1.934177 39 H 5.279788 3.545463 4.959685 11.539036 2.710647 40 H 7.586649 6.078346 5.814870 15.074823 4.730523 41 H 7.581828 5.306066 5.861912 14.000970 4.714302 42 H 6.412349 3.228129 2.153225 12.904673 4.016952 43 H 3.359316 7.332657 8.684132 7.746326 5.836290 44 H 7.099953 2.103223 2.150471 11.915349 4.961059 45 H 4.111233 8.212614 9.824508 5.633536 7.107040 46 H 2.449645 5.895590 8.055446 5.652301 4.884041 47 H 5.847288 9.635882 11.396602 3.494429 8.904203 48 H 4.844800 7.772444 9.929729 3.495001 7.274292 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906224 3.070554 0.000000 15 C 1.505916 2.910922 3.876381 2.488147 0.000000 16 C 3.157683 3.105508 1.395984 3.814839 4.491104 17 C 3.574818 3.638274 1.397084 3.634971 4.922863 18 C 3.676253 4.457490 5.915104 4.280831 2.221027 19 C 4.438874 4.407601 2.451923 4.834526 5.829650 20 C 4.749214 4.804649 2.442783 4.687746 6.175916 21 C 4.910040 2.533988 3.634466 6.129086 5.439307 22 C 3.914219 4.586006 6.197347 4.757940 2.438770 23 C 5.074128 5.089101 2.797995 5.178465 6.532461 24 C 4.942932 5.584261 7.054903 5.333705 3.585188 25 C 5.644457 3.479007 4.239414 6.575181 6.147391 26 C 6.174395 6.688634 8.337758 6.626534 4.732203 27 C 5.224117 5.879769 7.088031 5.358403 4.123976 28 C 7.366481 7.826631 9.445929 7.698513 5.979959 29 C 6.587028 7.144992 8.358281 6.633222 5.509672 30 C 7.549175 8.031752 9.460639 7.706564 6.310351 31 C 8.923594 9.356309 10.761249 9.011723 7.720725 32 H 1.094140 2.814855 2.634799 2.149553 2.107356 33 H 2.795894 1.092971 3.466942 4.150201 2.577932 34 H 2.768170 1.089816 2.828858 4.236816 3.133908 35 H 2.167550 4.191154 3.542748 1.090972 2.748347 36 H 2.172171 4.239805 2.696164 1.092973 3.443070 37 H 2.164153 4.703089 4.011677 1.093112 2.718951 38 H 3.222967 2.410525 2.732879 3.787451 3.751571 39 H 3.767039 3.870681 2.131130 3.654322 4.951822 40 H 5.147834 5.092878 3.427757 5.607736 6.468712 41 H 5.633868 5.711214 3.427796 5.397231 7.034109 42 H 5.103304 2.873507 3.943816 6.408263 5.626382 43 H 4.947948 5.465531 7.199442 5.796878 3.498536 44 H 6.490811 4.462058 5.036967 7.289592 6.982591 45 H 6.362581 6.833705 8.594227 6.948793 4.863917 46 H 4.571322 5.317826 6.258436 4.576927 3.717020 47 H 8.305935 8.710403 10.422281 8.681974 6.876317 48 H 7.049435 7.600214 8.617964 6.949427 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648149 6.826299 0.000000 19 C 1.385344 2.783685 8.007246 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782369 4.309049 6.828260 4.544221 4.997719 22 C 6.662789 7.301174 1.373794 8.015699 8.567356 23 C 2.368734 2.386258 8.655555 1.387120 1.386285 24 C 7.925617 7.810048 1.470282 9.276373 9.178204 25 C 4.912534 4.341977 7.251128 5.585457 5.076441 26 C 9.126998 9.158045 2.511219 10.493984 10.524774 27 C 8.142647 7.608405 2.482821 9.441226 8.976450 28 C 10.326764 10.156552 3.780605 11.685639 11.535626 29 C 9.464174 8.777848 3.762843 10.745961 10.135719 30 C 10.483967 9.991990 4.273869 11.806131 11.364946 31 C 11.830733 11.211216 5.702408 13.138365 12.574316 32 H 2.737851 3.859104 4.307597 3.969867 4.826639 33 H 4.140044 4.492533 3.632631 5.471896 5.749118 34 H 2.893291 4.121992 4.799225 4.169379 5.116497 35 H 4.550612 3.846182 4.098477 5.568724 4.994165 36 H 3.347455 3.009944 5.347788 4.129457 3.849081 37 H 4.527766 4.636980 4.296861 5.489776 5.580048 38 H 4.022889 2.899623 4.939125 5.077609 4.220349 39 H 3.352806 1.084095 6.620289 3.867722 2.148174 40 H 2.152978 3.867071 8.657551 1.083442 3.411898 41 H 3.843479 2.165798 8.929877 3.401673 1.084156 42 H 3.715683 4.803230 7.103191 4.406092 5.371590 43 H 7.581585 8.340990 2.220599 8.923551 9.593707 44 H 5.798800 4.892127 7.953616 6.368394 5.533187 45 H 9.239623 9.540166 2.745860 10.611024 10.882781 46 H 7.393652 6.663116 2.671015 8.644873 8.016442 47 H 11.250679 11.179927 4.655730 12.619313 12.558677 48 H 9.812799 8.870138 4.630147 11.038654 10.193123 21 22 23 24 25 21 C 0.000000 22 C 6.876660 0.000000 23 C 5.078189 8.854899 0.000000 24 C 7.824568 2.538565 9.812294 0.000000 25 C 2.091044 7.662752 5.632868 7.947946 0.000000 26 C 8.829375 3.025450 11.106022 1.403794 9.023738 27 C 8.036807 3.778160 9.784873 1.403225 7.812150 28 C 9.876177 4.409444 12.213777 2.425971 9.857495 29 C 9.171599 4.960037 11.020385 2.426864 8.756656 30 C 10.036637 5.219097 12.180700 2.803779 9.740225 31 C 11.265831 6.624003 13.452528 4.232337 10.820466 32 H 4.950259 4.211220 4.844606 5.688425 6.038153 33 H 3.198082 3.824770 6.131997 4.665062 3.871317 34 H 2.646750 4.615211 5.107986 6.066464 4.137748 35 H 6.410846 4.871561 5.727253 4.901602 6.527969 36 H 6.153635 5.781591 4.315879 6.398571 6.582419 37 H 7.009739 4.634215 5.932770 5.355349 7.593267 38 H 3.677089 5.671048 5.124260 5.635886 3.138828 39 H 4.687622 7.285944 3.372894 7.435120 4.276393 40 H 5.058650 8.515406 2.162745 9.990317 6.336677 41 H 5.779249 9.440001 2.145544 9.850808 5.539170 42 H 1.081145 6.945187 5.176071 8.214187 3.150664 43 H 7.614919 1.080595 9.826306 2.948790 8.471277 44 H 3.136799 8.480347 6.223308 8.509460 1.081494 45 H 8.945845 2.727643 11.342277 2.165853 9.366163 46 H 7.472707 4.044676 8.889732 2.147374 7.147931 47 H 10.705009 5.068022 13.198555 3.408811 10.745014 48 H 9.527945 5.902218 11.180868 3.410001 8.893620 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141346 8.078519 7.520932 8.394569 33 H 5.708458 5.023701 6.822071 6.258285 7.064822 34 H 7.066125 6.560692 8.293981 7.866555 8.653612 35 H 6.255857 4.669007 7.193448 5.858955 7.028339 36 H 7.707178 6.350308 8.764368 7.592855 8.719462 37 H 6.542117 5.514620 7.633474 6.769589 7.737467 38 H 6.934655 5.331795 7.797825 6.407181 7.572413 39 H 8.812586 7.055118 9.703367 8.132240 9.405393 40 H 11.149427 10.262810 12.389800 11.594987 12.599696 41 H 11.223677 9.517504 12.161550 10.599218 11.882324 42 H 9.151789 8.583905 10.278341 9.774384 10.567546 43 H 2.916968 4.325221 4.253999 5.325393 5.300532 44 H 9.582622 8.226034 10.304285 9.050162 10.063703 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384768 3.251651 0.000000 34 H 10.016931 2.606220 1.778850 0.000000 35 H 8.269241 3.059450 4.266817 4.749616 0.000000 36 H 9.998145 2.496747 4.716831 4.526858 1.776020 37 H 9.045004 2.473780 4.854939 4.877592 1.774120 38 H 8.742484 4.034330 2.601248 3.460971 3.493046 39 H 10.555985 4.319696 4.530222 4.581098 3.546429 40 H 13.958606 4.494194 6.149632 4.650787 6.437665 41 H 13.028848 5.806655 6.602042 6.115930 5.556296 42 H 11.842536 4.914954 3.580113 2.546625 6.846561 43 H 6.634819 5.143026 4.667076 5.398036 5.927124 44 H 11.047457 6.969086 4.766397 5.189974 7.122486 45 H 4.580812 6.844862 5.865897 7.050693 6.737464 46 H 4.596481 5.573980 4.588114 6.089721 3.781785 47 H 2.676232 8.956400 7.684965 9.113123 8.222541 48 H 2.676185 8.049026 6.780299 8.413753 6.059087 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990469 4.822310 0.000000 39 H 3.172059 4.712607 2.411791 0.000000 40 H 4.930488 6.132247 6.056358 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300607 42 H 6.420142 7.187044 4.508410 5.357730 4.702287 43 H 6.815458 5.592494 6.667501 8.347239 9.355079 44 H 7.266482 8.339001 3.662842 4.660635 7.154874 45 H 8.032680 6.783818 7.431920 9.306718 11.177770 46 H 5.499969 4.866957 4.470330 6.054634 9.518158 47 H 9.758746 8.563454 8.810117 10.753471 13.285549 48 H 7.825661 7.159832 6.524694 8.119428 11.945086 41 42 43 44 45 41 H 0.000000 42 H 6.242886 0.000000 43 H 10.485528 7.610380 0.000000 44 H 5.806689 4.167878 9.291141 0.000000 45 H 11.654254 9.146152 2.249352 10.006730 0.000000 46 H 8.509525 8.080150 4.798975 7.538672 4.298493 47 H 13.207005 11.060144 4.700285 11.197289 2.451451 48 H 10.551817 10.217229 6.348166 9.072552 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741420 0.0622866 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2529081355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1151. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2816 2626. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1151. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3144 592. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000552 -0.000003140 -0.000002069 2 9 0.000000314 -0.000002321 -0.000000728 3 9 -0.000000112 0.000001442 -0.000000220 4 8 -0.000000212 0.000001533 0.000000607 5 7 0.000000243 -0.000000995 0.000002611 6 7 0.000000163 -0.000000197 -0.000001433 7 7 -0.000000317 0.000000422 0.000003940 8 7 -0.000000147 -0.000000868 0.000005168 9 7 -0.000000316 0.000002385 0.000000013 10 6 0.000000003 0.000000160 0.000000093 11 6 0.000000115 -0.000000411 -0.000001751 12 6 0.000000065 -0.000001289 0.000001327 13 6 0.000000025 0.000000413 0.000000020 14 6 -0.000000035 0.000001083 -0.000002855 15 6 0.000000088 -0.000001069 -0.000001606 16 6 0.000000100 -0.000000789 -0.000000394 17 6 -0.000000335 0.000002015 0.000000229 18 6 0.000000254 -0.000001262 -0.000001253 19 6 -0.000000009 -0.000000476 -0.000000570 20 6 -0.000000267 0.000002353 0.000000298 21 6 0.000000068 -0.000001972 0.000003889 22 6 0.000000375 -0.000002778 -0.000001923 23 6 -0.000000136 0.000001102 -0.000000169 24 6 0.000000067 -0.000000473 -0.000001095 25 6 -0.000000059 0.000000007 0.000005097 26 6 0.000000235 -0.000001342 -0.000001285 27 6 -0.000000166 0.000001195 -0.000000709 28 6 0.000000059 -0.000000639 -0.000000947 29 6 -0.000000194 0.000001960 -0.000000493 30 6 -0.000000108 0.000001011 -0.000000476 31 6 -0.000000084 0.000001851 -0.000000329 32 1 0.000000214 -0.000001352 -0.000002106 33 1 0.000000123 -0.000001520 0.000001423 34 1 0.000000258 -0.000002526 0.000000910 35 1 -0.000000152 0.000002081 -0.000002445 36 1 -0.000000097 0.000001579 -0.000002918 37 1 0.000000068 0.000000711 -0.000004096 38 1 -0.000000238 0.000001522 0.000001805 39 1 -0.000000374 0.000002957 0.000000657 40 1 0.000000213 -0.000001442 -0.000000829 41 1 -0.000000433 0.000003579 0.000000548 42 1 0.000000160 -0.000003075 0.000003566 43 1 0.000000453 -0.000003803 -0.000002084 44 1 -0.000000381 0.000001211 0.000006088 45 1 0.000000366 -0.000002642 -0.000001610 46 1 -0.000000224 0.000001901 -0.000000681 47 1 0.000000191 -0.000001339 -0.000001077 48 1 -0.000000374 0.000003242 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006088 RMS 0.000001643 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 0.000000042 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= 4.68D-11 DEPred=-5.86D-12 R=-8.00D+00 Trust test=-8.00D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-2.80444235D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22845 0.77155 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R5 2.65697 0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 0.00000 -0.00000 2.73982 R9 2.53602 0.00000 0.00000 -0.00000 0.00000 2.53602 R10 2.45486 0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 -0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 0.00000 2.06763 R22 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R24 2.63803 0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 0.00000 2.65279 R41 2.65171 0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 0.00000 -0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04852 0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64954 0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 -0.00000 0.00000 2.69958 A1 1.56321 0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 0.00000 0.00000 -0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 0.00000 -0.00000 1.79182 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90486 0.00000 -0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 0.00000 -0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 -0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 0.00000 1.94532 A26 1.90527 -0.00000 -0.00000 0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89931 0.00000 -0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09188 0.00000 -0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 0.00000 -0.00000 0.00000 0.00000 2.12927 A63 2.12541 0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 -0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 0.00000 -0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 -0.00000 0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 0.00000 -0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 -0.00000 0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 0.00000 0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00001 0.00000 -0.00000 -0.92453 D31 1.24660 -0.00000 -0.00001 0.00000 -0.00000 1.24660 D32 -2.98884 -0.00000 -0.00001 0.00000 -0.00000 -2.98885 D33 -2.99463 -0.00000 -0.00001 0.00000 -0.00000 -2.99463 D34 -0.82350 -0.00000 -0.00001 0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00001 0.00000 -0.00000 1.22424 D36 1.17167 -0.00000 -0.00001 0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 -0.00001 0.00000 -0.00000 -2.94038 D38 -0.89264 -0.00000 -0.00001 0.00000 -0.00000 -0.89264 D39 1.15748 -0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 0.00000 -0.00000 1.12354 D51 -2.01309 -0.00000 -0.00000 0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 -0.00000 0.00000 -0.00000 -0.98932 D53 2.15723 -0.00000 -0.00000 0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 0.00000 -0.00000 -3.06324 D57 -1.07253 0.00000 -0.00000 0.00000 -0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 -0.00000 0.00000 -0.00000 -1.02574 D63 1.92720 -0.00000 -0.00002 0.00000 -0.00001 1.92719 D64 -1.24573 -0.00000 -0.00002 0.00000 -0.00001 -1.24574 D65 -2.17264 -0.00000 -0.00002 0.00000 -0.00001 -2.17266 D66 0.93761 -0.00000 -0.00002 0.00000 -0.00001 0.93760 D67 -0.11050 -0.00000 -0.00002 0.00000 -0.00001 -0.11051 D68 2.99975 -0.00000 -0.00002 0.00000 -0.00001 2.99974 D69 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 0.00000 0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 0.00000 0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13867 0.00000 -0.00000 -0.00000 -0.00001 3.13867 D87 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12048 -0.00000 -0.00004 -0.00000 -0.00004 -3.12052 D90 0.02143 -0.00000 -0.00004 -0.00000 -0.00004 0.02139 D91 0.02000 -0.00000 -0.00004 -0.00000 -0.00005 0.01996 D92 -3.12127 -0.00000 -0.00004 -0.00000 -0.00005 -3.12132 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D102 0.00200 -0.00000 -0.00001 0.00000 -0.00001 0.00199 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13991 -0.00000 -0.00000 -0.00000 -0.00001 -3.13992 D105 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00063 0.00000 0.00000 -0.00000 0.00000 0.00064 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 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 0.000034 0.000004 NO Predicted change in Energy=-2.008696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713800 2.562424 2 9 0 -3.569246 -1.143954 1.731354 3 9 0 -7.010177 -1.112384 -1.438988 4 8 0 -0.873667 0.291260 -1.258022 5 7 0 -2.131458 2.040654 0.731686 6 7 0 1.550469 -1.017450 0.229472 7 7 0 -1.824188 2.743500 -0.380972 8 7 0 -3.485722 3.761327 0.752637 9 7 0 8.661928 0.927575 -1.671001 10 6 0 -1.561455 -0.209443 -0.138604 11 6 0 -0.886588 -1.561878 0.255934 12 6 0 -1.438694 0.801548 1.026230 13 6 0 -3.038261 -0.457416 -0.476342 14 6 0 -0.805195 -2.513050 -0.941183 15 6 0 0.478581 -1.382903 0.865904 16 6 0 -3.968997 -0.908058 0.461434 17 6 0 -3.519368 -0.241672 -1.770110 18 6 0 2.652342 -0.968162 1.054878 19 6 0 -5.304113 -1.135601 0.170116 20 6 0 -4.850935 -0.455912 -2.113841 21 6 0 -3.122947 2.659235 1.391450 22 6 0 2.404348 -1.315425 2.360718 23 6 0 -5.722302 -0.899857 -1.131285 24 6 0 3.949162 -0.565486 0.491105 25 6 0 -2.666632 3.762962 -0.324949 26 6 0 5.113454 -0.519691 1.274028 27 6 0 4.034983 -0.215412 -0.865038 28 6 0 6.325588 -0.136978 0.724158 29 6 0 5.242165 0.168917 -1.426827 30 6 0 6.397468 0.210546 -0.633506 31 6 0 7.645512 0.605726 -1.205343 32 1 0 -1.526746 -2.011922 1.020657 33 1 0 -0.380788 1.026748 1.183410 34 1 0 -1.859955 0.400831 1.948002 35 1 0 -0.152251 -2.099670 -1.711248 36 1 0 -1.796762 -2.677398 -1.370572 37 1 0 -0.403623 -3.479063 -0.624239 38 1 0 -1.072802 1.246451 -1.314457 39 1 0 -2.815692 0.097131 -2.521986 40 1 0 -5.988984 -1.484004 0.933931 41 1 0 -5.210756 -0.284932 -3.122151 42 1 0 -3.536275 2.282161 2.316571 43 1 0 3.087456 -1.360535 3.196788 44 1 0 -2.681024 4.529532 -1.087702 45 1 0 5.079870 -0.785950 2.325176 46 1 0 3.137073 -0.249143 -1.471458 47 1 0 7.218666 -0.105745 1.339030 48 1 0 5.296493 0.437606 -2.476488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753218 4.678896 0.000000 4 O 4.610608 4.273448 6.297596 0.000000 5 N 5.075411 3.634323 6.201240 2.932807 0.000000 6 N 2.562361 5.336960 8.722238 3.130782 4.812567 7 N 5.930093 4.755991 6.548414 2.772397 1.351449 8 N 7.155949 5.002664 6.401411 4.786120 2.189792 9 N 9.352613 12.863470 15.806015 9.565721 11.113461 10 C 3.861225 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369706 2.392980 3.841130 12 C 3.672117 2.970090 6.386068 2.407791 1.449849 13 C 5.017566 2.372172 4.139056 2.420126 2.919243 14 C 3.916350 4.081281 6.380554 2.822983 5.029282 15 C 1.749924 4.146204 7.840102 3.023651 4.307095 16 C 5.229513 1.352089 3.591953 3.738444 3.484895 17 C 6.259356 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260726 9.980203 4.400954 5.660581 19 C 6.536789 2.333944 2.345295 4.868713 4.524345 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958779 3.844342 6.111223 4.205504 1.342007 22 C 1.711966 6.009104 10.154421 5.140244 5.872866 23 C 7.497862 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641944 11.141430 5.201264 6.619953 25 C 7.072230 5.396381 6.623932 4.017220 2.090271 26 C 4.702262 8.717117 12.437611 6.550919 7.703132 27 C 4.977247 8.088742 11.096375 4.950353 6.757540 28 C 6.077373 9.996809 13.545230 7.479419 8.732912 29 C 6.294724 9.451916 12.319163 6.119385 7.907774 30 C 6.767011 10.332601 13.496810 7.298352 8.829248 31 C 8.191563 11.724179 14.757903 8.525143 10.069768 32 H 2.767124 2.330293 6.076762 3.305078 4.107621 33 H 3.270272 3.895954 7.443228 2.597010 2.072897 34 H 3.416082 2.314082 6.347150 3.356093 2.059650 35 H 4.385223 4.943759 6.933975 2.538189 5.198795 36 H 4.784489 3.887814 5.443679 3.110901 5.176054 37 H 3.821728 4.585054 7.064810 3.852007 5.940642 38 H 5.207868 4.606868 6.389995 0.977358 2.436844 39 H 6.469665 4.494333 4.497723 2.325242 3.851213 40 H 6.938359 2.570340 2.609920 5.841463 5.229210 41 H 8.360995 5.195092 2.599159 4.755766 5.453668 42 H 5.866377 3.475893 6.139638 4.881689 2.131595 43 H 2.446067 6.819538 11.113694 6.185812 6.699394 44 H 8.005362 6.397223 7.120125 4.610694 3.131567 45 H 4.432917 8.676866 12.666678 7.031664 7.907727 46 H 4.909959 7.485547 10.183954 4.052607 6.152595 47 H 6.775319 10.844854 14.532401 8.508123 9.612529 48 H 7.118627 9.940251 12.447208 6.291021 8.248430 6 7 8 9 10 6 N 0.000000 7 N 5.089764 0.000000 8 N 6.962301 2.254271 0.000000 9 N 7.613656 10.720092 12.707068 0.000000 10 C 3.236113 2.974499 4.501570 10.399933 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588687 2.428991 3.609082 10.455309 1.547260 13 C 4.676351 3.424753 4.416832 11.842290 1.535094 14 C 3.025955 5.383632 7.030082 10.099354 2.553951 15 C 1.299056 4.887192 6.495509 8.873633 2.558866 16 C 5.525421 4.317838 4.703351 12.940521 2.577666 17 C 5.504853 3.703322 4.731743 12.237684 2.548779 18 C 1.377625 5.989776 7.754693 6.865810 4.444789 19 C 6.855857 5.240325 5.256024 14.237159 3.867889 20 C 6.839913 4.732893 5.278789 13.590717 3.844864 21 C 6.058797 2.198944 1.324499 12.298802 3.606749 22 C 2.315191 6.470877 7.940546 7.774516 4.816368 23 C 7.399911 5.388164 5.502553 14.509889 4.332982 24 C 2.454883 6.711295 8.606232 5.395748 5.557896 25 C 6.398723 1.323689 1.353553 11.755319 4.127486 26 C 3.746161 7.843361 9.620020 4.833160 6.829802 27 C 2.830905 6.581744 8.659811 4.833696 5.643391 28 C 4.880749 8.714201 10.557434 3.511202 7.934423 29 C 4.216564 7.593131 9.686666 3.511404 6.934835 30 C 5.074062 8.606698 10.592776 2.591969 7.985348 31 C 6.468612 9.742939 11.734388 1.163411 9.304336 32 H 3.329294 4.966596 6.102445 10.940509 2.143366 33 H 2.969596 2.734580 4.159820 9.483049 2.160987 34 H 4.073802 3.303558 3.919815 11.139329 2.194416 35 H 2.799437 5.293515 7.178722 9.319634 2.834082 36 H 4.064422 5.510554 6.986973 11.066629 2.768378 37 H 3.256814 6.387290 7.988640 10.134021 3.502403 38 H 3.793483 1.917584 4.052118 9.746475 1.934177 39 H 5.279789 3.545461 4.959681 11.539046 2.710647 40 H 7.586652 6.078346 5.814868 15.074833 4.730523 41 H 7.581828 5.306064 5.861906 14.000977 4.714302 42 H 6.412362 3.228129 2.153225 12.904720 4.016951 43 H 3.359316 7.332647 8.684125 7.746325 5.836286 44 H 7.099964 2.103223 2.150471 11.915406 4.961059 45 H 4.111233 8.212567 9.824458 5.633536 7.107023 46 H 2.449646 5.895692 8.055550 5.652301 4.884080 47 H 5.847289 9.635861 11.396580 3.494429 8.904195 48 H 4.844801 7.772543 9.929837 3.495001 7.274327 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814836 4.491105 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457496 5.915105 4.280830 2.221027 19 C 4.438874 4.407600 2.451923 4.834523 5.829651 20 C 4.749215 4.804648 2.442783 4.687744 6.175916 21 C 4.910040 2.533988 3.634464 6.129084 5.439309 22 C 3.914219 4.586001 6.197345 4.757943 2.438770 23 C 5.074129 5.089101 2.797995 5.178462 6.532461 24 C 4.942932 5.584276 7.054908 5.333701 3.585189 25 C 5.644457 3.479007 4.239412 6.575181 6.147392 26 C 6.174396 6.688626 8.337753 6.626541 4.732203 27 C 5.224117 5.879816 7.088049 5.358382 4.123977 28 C 7.366482 7.826631 9.445928 7.698516 5.979959 29 C 6.587029 7.145039 8.358300 6.633202 5.509673 30 C 7.549176 8.031777 9.460648 7.706556 6.310352 31 C 8.923595 9.356338 10.761260 9.011714 7.720726 32 H 1.094140 2.814853 2.634800 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150203 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133910 35 H 2.167550 4.191155 3.542745 1.090972 2.748348 36 H 2.172171 4.239804 2.696162 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718951 38 H 3.222967 2.410525 2.732879 3.787452 3.751569 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147834 5.092878 3.427757 5.607731 6.468713 41 H 5.633869 5.711213 3.427796 5.397230 7.034109 42 H 5.103303 2.873507 3.943814 6.408261 5.626384 43 H 4.947948 5.465525 7.199440 5.796881 3.498536 44 H 6.490812 4.462058 5.036966 7.289593 6.982591 45 H 6.362581 6.833673 8.594213 6.948810 4.863917 46 H 4.571323 5.317898 6.258465 4.576892 3.717022 47 H 8.305935 8.710391 10.422275 8.681984 6.876317 48 H 7.049436 7.600278 8.617991 6.949398 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648152 6.826299 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782368 4.309045 6.828269 4.544218 4.997715 22 C 6.662789 7.301171 1.373794 8.015700 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925622 7.810051 1.470282 9.276377 9.178206 25 C 4.912533 4.341974 7.251134 5.585456 5.076437 26 C 9.126996 9.158039 2.511219 10.493982 10.524769 27 C 8.142664 7.608420 2.482822 9.441239 8.976462 28 C 10.326765 10.156549 3.780605 11.685639 11.535624 29 C 9.464191 8.777864 3.762844 10.745975 10.135732 30 C 10.483977 9.991997 4.273869 11.806139 11.364952 31 C 11.830744 11.211225 5.702409 13.138374 12.574324 32 H 2.737852 3.859107 4.307596 3.969869 4.826642 33 H 4.140044 4.492533 3.632639 5.471896 5.749118 34 H 2.893291 4.121992 4.799233 4.169380 5.116497 35 H 4.550608 3.846180 4.098476 5.568720 4.994161 36 H 3.347449 3.009945 5.347787 4.129452 3.849080 37 H 4.527764 4.636980 4.296857 5.489774 5.580048 38 H 4.022889 2.899623 4.939126 5.077610 4.220349 39 H 3.352806 1.084095 6.620288 3.867722 2.148174 40 H 2.152978 3.867071 8.657554 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715680 4.803226 7.103200 4.406089 5.371586 43 H 7.581585 8.340987 2.220599 8.923552 9.593705 44 H 5.798800 4.892125 7.953621 6.368393 5.533184 45 H 9.239612 9.540152 2.745860 10.611015 10.882770 46 H 7.393677 6.663141 2.671016 8.644894 8.016463 47 H 11.250675 11.179920 4.655730 12.619309 12.558670 48 H 9.812823 8.870163 4.630147 11.038675 10.193143 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078186 8.854898 0.000000 24 C 7.824588 2.538564 9.812297 0.000000 25 C 2.091044 7.662745 5.632866 7.947964 0.000000 26 C 8.829363 3.025449 11.106019 1.403795 9.023722 27 C 8.036871 3.778161 9.784884 1.403225 7.812220 28 C 9.876178 4.409443 12.213776 2.425971 9.857493 29 C 9.171667 4.960038 11.020398 2.426864 8.756732 30 C 10.036674 5.219097 12.180706 2.803779 9.740265 31 C 11.265875 6.624002 13.452535 4.232337 10.820514 32 H 4.950257 4.211220 4.844609 5.688424 6.038152 33 H 3.198082 3.824763 6.131997 4.665079 3.871317 34 H 2.646750 4.615209 5.107986 6.066478 4.137748 35 H 6.410845 4.871565 5.727249 4.901599 6.527969 36 H 6.153632 5.781593 4.315875 6.398567 6.582419 37 H 7.009738 4.634220 5.932769 5.355340 7.593267 38 H 3.677089 5.671040 5.124260 5.635894 3.138828 39 H 4.687618 7.285941 3.372894 7.435122 4.276390 40 H 5.058648 8.515408 2.162745 9.990321 6.336676 41 H 5.779244 9.439999 2.145544 9.850809 5.539166 42 H 1.081145 6.945184 5.176067 8.214207 3.150664 43 H 7.614913 1.080595 9.826306 2.948789 8.471268 44 H 3.136799 8.480339 6.223305 8.509478 1.081494 45 H 8.945800 2.727641 11.342267 2.165853 9.366112 46 H 7.472801 4.044677 8.889751 2.147374 7.148038 47 H 10.704991 5.068021 13.198551 3.408811 10.744991 48 H 9.528040 5.902218 11.180886 3.410001 8.893731 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078520 7.520931 8.394569 33 H 5.708448 5.023757 6.822071 6.258340 7.064852 34 H 7.066118 6.560734 8.293982 7.866598 8.653636 35 H 6.255865 4.668986 7.193453 5.858935 7.028332 36 H 7.707184 6.350291 8.764371 7.592837 8.719455 37 H 6.542128 5.514583 7.633478 6.769552 7.737451 38 H 6.934643 5.331837 7.797820 6.407224 7.572432 39 H 8.812579 7.055134 9.703364 8.132257 9.405400 40 H 11.149426 10.262823 12.389801 11.595001 12.599705 41 H 11.223672 9.517514 12.161547 10.599230 11.882328 42 H 9.151780 8.583965 10.278344 9.774449 10.567583 43 H 2.916966 4.325222 4.253997 5.325393 5.300531 44 H 9.582604 8.226106 10.304282 9.050243 10.063745 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384801 3.251649 0.000000 34 H 10.016958 2.606218 1.778850 0.000000 35 H 8.269233 3.059450 4.266821 4.749617 0.000000 36 H 9.998137 2.496746 4.716832 4.526856 1.776020 37 H 9.044985 2.473780 4.854940 4.877592 1.774120 38 H 8.742507 4.034330 2.601248 3.460971 3.493048 39 H 10.555994 4.319699 4.530221 4.581098 3.546428 40 H 13.958615 4.494195 6.149632 4.650788 6.437660 41 H 13.028854 5.806658 6.602041 6.115930 5.556293 42 H 11.842579 4.914952 3.580114 2.546624 6.846560 43 H 6.634818 5.143026 4.667069 5.398032 5.927128 44 H 11.047508 6.969086 4.766396 5.189974 7.122487 45 H 4.580812 6.844863 5.865858 7.050665 6.737482 46 H 4.596481 5.573978 4.588199 6.089783 3.781746 47 H 2.676233 8.956401 7.684951 9.113113 8.222552 48 H 2.676185 8.049025 6.780373 8.413810 6.059057 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990472 4.822311 0.000000 39 H 3.172063 4.712609 2.411790 0.000000 40 H 4.930482 6.132243 6.056359 4.951074 0.000000 41 H 4.521867 6.288924 4.768182 2.498500 4.300607 42 H 6.420137 7.187042 4.508410 5.357726 4.702284 43 H 6.815460 5.592499 6.667493 8.347235 9.355081 44 H 7.266483 8.339002 3.662843 4.660632 7.154874 45 H 8.032695 6.783849 7.431887 9.306702 11.177762 46 H 5.499939 4.866897 4.470403 6.054662 9.518177 47 H 9.758755 8.563469 8.810101 10.753462 13.285546 48 H 7.825635 7.159780 6.524758 8.119454 11.945105 41 42 43 44 45 41 H 0.000000 42 H 6.242881 0.000000 43 H 10.485526 7.610377 0.000000 44 H 5.806685 4.167878 9.291131 0.000000 45 H 11.654243 9.146110 2.249348 10.006676 0.000000 46 H 8.509543 8.080237 4.798976 7.538784 4.298494 47 H 13.206998 11.060129 4.700283 11.197263 2.451451 48 H 10.551835 10.217318 6.348167 9.072671 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741425 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2524005122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2801. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2523 2099. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000457 -0.000003142 -0.000002070 2 9 0.000000298 -0.000002306 -0.000000791 3 9 -0.000000167 0.000001432 -0.000000235 4 8 -0.000000200 0.000001519 0.000000614 5 7 0.000000091 -0.000001016 0.000002835 6 7 0.000000089 -0.000000221 -0.000001341 7 7 -0.000000239 0.000000346 0.000003845 8 7 -0.000000075 -0.000001002 0.000005173 9 7 -0.000000299 0.000002411 0.000000003 10 6 -0.000000026 0.000000099 0.000000063 11 6 0.000000125 -0.000000399 -0.000001669 12 6 0.000000087 -0.000001301 0.000001311 13 6 -0.000000049 0.000000408 0.000000033 14 6 -0.000000038 0.000001092 -0.000002838 15 6 0.000000177 -0.000001063 -0.000001677 16 6 0.000000142 -0.000000771 -0.000000412 17 6 -0.000000261 0.000001998 0.000000317 18 6 0.000000222 -0.000001212 -0.000001447 19 6 0.000000061 -0.000000469 -0.000000515 20 6 -0.000000273 0.000002361 0.000000257 21 6 0.000000125 -0.000001934 0.000003830 22 6 0.000000396 -0.000002807 -0.000001876 23 6 -0.000000123 0.000001107 -0.000000153 24 6 0.000000075 -0.000000457 -0.000001161 25 6 -0.000000201 0.000000218 0.000005135 26 6 0.000000201 -0.000001370 -0.000001271 27 6 -0.000000129 0.000001208 -0.000000693 28 6 0.000000114 -0.000000655 -0.000000950 29 6 -0.000000259 0.000001970 -0.000000463 30 6 -0.000000134 0.000001018 -0.000000520 31 6 -0.000000109 0.000001825 -0.000000298 32 1 0.000000227 -0.000001343 -0.000002137 33 1 0.000000124 -0.000001506 0.000001429 34 1 0.000000262 -0.000002511 0.000000895 35 1 -0.000000150 0.000002076 -0.000002452 36 1 -0.000000090 0.000001576 -0.000002918 37 1 0.000000066 0.000000717 -0.000004101 38 1 -0.000000243 0.000001522 0.000001798 39 1 -0.000000380 0.000002949 0.000000645 40 1 0.000000199 -0.000001439 -0.000000834 41 1 -0.000000440 0.000003577 0.000000532 42 1 0.000000205 -0.000003048 0.000003487 43 1 0.000000507 -0.000003814 -0.000002024 44 1 -0.000000364 0.000001186 0.000006086 45 1 0.000000370 -0.000002664 -0.000001599 46 1 -0.000000206 0.000001926 -0.000000652 47 1 0.000000206 -0.000001354 -0.000001070 48 1 -0.000000373 0.000003259 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006086 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000018 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= -7.64D-11 DEPred=-2.01D-11 R= 3.80D+00 Trust test= 3.80D+00 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-4.84743091D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70990 0.29010 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53602 0.00000 -0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 -0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 -0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 -0.00000 0.00000 0.00000 1.86956 A3 2.09797 -0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 -0.00000 0.00000 -0.00000 1.92018 A19 1.89867 0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 -0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 -0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 0.00000 0.00000 1.90527 A27 2.14809 -0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 -0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 0.00000 -0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 0.00000 -0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 -0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 -0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72556 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 0.00000 0.00000 -0.00000 -0.00000 -0.01046 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 -0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 0.00000 0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00000 -0.00000 -0.82350 D35 1.22424 0.00000 0.00000 -0.00000 -0.00000 1.22424 D36 1.17167 -0.00000 0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00000 -0.00000 -2.94038 D38 -0.89264 0.00000 0.00000 -0.00000 -0.00000 -0.89264 D39 1.15748 -0.00000 -0.00000 0.00000 -0.00000 1.15748 D40 -0.92716 -0.00000 -0.00000 0.00000 -0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 0.00000 -0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 0.00000 -0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 0.00000 0.00000 -0.00001 -0.00000 1.92719 D64 -1.24574 0.00000 0.00000 -0.00001 -0.00000 -1.24575 D65 -2.17266 0.00000 0.00000 -0.00001 -0.00000 -2.17266 D66 0.93760 -0.00000 0.00000 -0.00001 -0.00000 0.93759 D67 -0.11051 0.00000 0.00000 -0.00001 -0.00000 -0.11052 D68 2.99974 -0.00000 0.00000 -0.00001 -0.00000 2.99974 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12052 0.00000 0.00001 0.00000 0.00002 -3.12051 D90 0.02139 0.00000 0.00001 0.00000 0.00002 0.02141 D91 0.01996 0.00000 0.00001 0.00000 0.00002 0.01997 D92 -3.12132 0.00000 0.00001 0.00000 0.00002 -3.12130 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 0.00000 -3.14101 D102 0.00199 0.00000 0.00000 -0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 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 0.000011 0.000004 NO Predicted change in Energy=-2.291050D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713786 2.562429 2 9 0 -3.569248 -1.143956 1.731352 3 9 0 -7.010172 -1.112395 -1.438997 4 8 0 -0.873666 0.291266 -1.258018 5 7 0 -2.131465 2.040657 0.731688 6 7 0 1.550471 -1.017446 0.229474 7 7 0 -1.824193 2.743503 -0.380969 8 7 0 -3.485735 3.761326 0.752634 9 7 0 8.661932 0.927560 -1.671009 10 6 0 -1.561456 -0.209440 -0.138601 11 6 0 -0.886586 -1.561873 0.255938 12 6 0 -1.438699 0.801552 1.026233 13 6 0 -3.038261 -0.457416 -0.476342 14 6 0 -0.805193 -2.513046 -0.941177 15 6 0 0.478582 -1.382896 0.865909 16 6 0 -3.968997 -0.908060 0.461432 17 6 0 -3.519365 -0.241672 -1.770111 18 6 0 2.652344 -0.968157 1.054880 19 6 0 -5.304112 -1.135607 0.170111 20 6 0 -4.850930 -0.455917 -2.113845 21 6 0 -3.122959 2.659234 1.391448 22 6 0 2.404350 -1.315414 2.360721 23 6 0 -5.722299 -0.899864 -1.131291 24 6 0 3.949165 -0.565486 0.491106 25 6 0 -2.666640 3.762963 -0.324950 26 6 0 5.113461 -0.519708 1.274022 27 6 0 4.034981 -0.215399 -0.865035 28 6 0 6.325595 -0.136999 0.724151 29 6 0 5.242164 0.168927 -1.426826 30 6 0 6.397471 0.210538 -0.633510 31 6 0 7.645515 0.605715 -1.205349 32 1 0 -1.526744 -2.011917 1.020662 33 1 0 -0.380795 1.026754 1.183416 34 1 0 -1.859961 0.400834 1.948004 35 1 0 -0.152250 -2.099666 -1.711243 36 1 0 -1.796759 -2.677398 -1.370566 37 1 0 -0.403618 -3.479058 -0.624232 38 1 0 -1.072803 1.246456 -1.314452 39 1 0 -2.815689 0.097133 -2.521985 40 1 0 -5.988983 -1.484013 0.933925 41 1 0 -5.210750 -0.284937 -3.122156 42 1 0 -3.536289 2.282159 2.316568 43 1 0 3.087458 -1.360520 3.196792 44 1 0 -2.681033 4.529533 -1.087703 45 1 0 5.079880 -0.785979 2.325167 46 1 0 3.137068 -0.249118 -1.471451 47 1 0 7.218677 -0.105780 1.339018 48 1 0 5.296489 0.437626 -2.476485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610605 4.273448 6.297596 0.000000 5 N 5.075408 3.634324 6.201241 2.932806 0.000000 6 N 2.562361 5.336962 8.722237 3.130783 4.812573 7 N 5.930089 4.755992 6.548416 2.772397 1.351449 8 N 7.155947 5.002665 6.401411 4.786120 2.189792 9 N 9.352613 12.863476 15.806014 9.565723 11.113476 10 C 3.861224 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672115 2.970090 6.386068 2.407791 1.449849 13 C 5.017566 2.372172 4.139056 2.420126 2.919243 14 C 3.916351 4.081277 6.380550 2.822984 5.029283 15 C 1.749924 4.146205 7.840102 3.023649 4.307096 16 C 5.229515 1.352089 3.591953 3.738444 3.484895 17 C 6.259356 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260730 9.980203 4.400954 5.660587 19 C 6.536791 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958778 3.844342 6.111222 4.205504 1.342007 22 C 1.711966 6.009108 10.154423 5.140242 5.872868 23 C 7.497864 3.590255 1.341071 4.994406 5.001144 24 C 3.979086 7.641948 11.141430 5.201265 6.619963 25 C 7.072227 5.396381 6.623932 4.017219 2.090271 26 C 4.702262 8.717125 12.437613 6.550923 7.703151 27 C 4.977247 8.088742 11.096371 4.950350 6.757542 28 C 6.077374 9.996817 13.545231 7.479423 8.732932 29 C 6.294724 9.451917 12.319159 6.119383 7.907778 30 C 6.767011 10.332605 13.496809 7.298354 8.829261 31 C 8.191564 11.724184 14.757902 8.525145 10.069782 32 H 2.767124 2.330292 6.076763 3.305078 4.107620 33 H 3.270268 3.895954 7.443229 2.597010 2.072897 34 H 3.416082 2.314083 6.347150 3.356093 2.059650 35 H 4.385225 4.943756 6.933969 2.538190 5.198795 36 H 4.784490 3.887809 5.443675 3.110905 5.176054 37 H 3.821731 4.585051 7.064807 3.852008 5.940642 38 H 5.207864 4.606869 6.389995 0.977358 2.436844 39 H 6.469664 4.494334 4.497723 2.325243 3.851212 40 H 6.938362 2.570340 2.609920 5.841463 5.229211 41 H 8.360996 5.195092 2.599159 4.755767 5.453668 42 H 5.866377 3.475892 6.139636 4.881688 2.131596 43 H 2.446067 6.819542 11.113696 6.185809 6.699395 44 H 8.005358 6.397224 7.120126 4.610693 3.131567 45 H 4.432918 8.676877 12.666682 7.031670 7.907752 46 H 4.909959 7.485544 10.183948 4.052599 6.152587 47 H 6.775319 10.844864 14.532405 8.508129 9.612554 48 H 7.118627 9.940251 12.447202 6.291017 8.248428 6 7 8 9 10 6 N 0.000000 7 N 5.089768 0.000000 8 N 6.962307 2.254271 0.000000 9 N 7.613656 10.720106 12.707087 0.000000 10 C 3.236115 2.974499 4.501570 10.399937 0.000000 11 C 2.497268 4.452080 5.944638 10.054083 1.562109 12 C 3.588693 2.428991 3.609082 10.455321 1.547260 13 C 4.676352 3.424754 4.416831 11.842292 1.535094 14 C 3.025953 5.383633 7.030081 10.099350 2.553951 15 C 1.299056 4.887192 6.495511 8.873633 2.558866 16 C 5.525422 4.317840 4.703351 12.940524 2.577666 17 C 5.504853 3.703322 4.731740 12.237684 2.548779 18 C 1.377625 5.989781 7.754700 6.865810 4.444791 19 C 6.855858 5.240326 5.256024 14.237161 3.867889 20 C 6.839912 4.732894 5.278787 13.590715 3.844864 21 C 6.058804 2.198944 1.324499 12.298820 3.606748 22 C 2.315191 6.470878 7.940550 7.774517 4.816369 23 C 7.399911 5.388166 5.502552 14.509888 4.332982 24 C 2.454883 6.711303 8.606244 5.395748 5.557899 25 C 6.398728 1.323689 1.353553 11.755336 4.127486 26 C 3.746161 7.843378 9.620044 4.833160 6.829808 27 C 2.830905 6.581744 8.659813 4.833696 5.643390 28 C 4.880748 8.714220 10.557459 3.511202 7.934429 29 C 4.216564 7.593133 9.686671 3.511404 6.934835 30 C 5.074062 8.606710 10.592792 2.591969 7.985351 31 C 6.468612 9.742952 11.734407 1.163411 9.304340 32 H 3.329294 4.966595 6.102443 10.940508 2.143366 33 H 2.969603 2.734580 4.159821 9.483062 2.160987 34 H 4.073808 3.303558 3.919815 11.139341 2.194416 35 H 2.799436 5.293516 7.178721 9.319630 2.834081 36 H 4.064421 5.510555 6.986972 11.066625 2.768379 37 H 3.256810 6.387290 7.988640 10.134013 3.502403 38 H 3.793485 1.917584 4.052117 9.746481 1.934177 39 H 5.279789 3.545461 4.959678 11.539044 2.710647 40 H 7.586653 6.078348 5.814869 15.074836 4.730523 41 H 7.581827 5.306065 5.861904 14.000974 4.714302 42 H 6.412369 3.228129 2.153226 12.904739 4.016950 43 H 3.359316 7.332646 8.684128 7.746325 5.836286 44 H 7.099969 2.103223 2.150471 11.915423 4.961059 45 H 4.111233 8.212591 9.824490 5.633536 7.107031 46 H 2.449646 5.895680 8.055540 5.652301 4.884075 47 H 5.847289 9.635885 11.396613 3.494429 8.904203 48 H 4.844801 7.772539 9.929836 3.495001 7.274324 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070551 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814832 4.491106 17 C 3.574819 3.638273 1.397084 3.634970 4.922862 18 C 3.676253 4.457503 5.915107 4.280828 2.221027 19 C 4.438874 4.407601 2.451923 4.834519 5.829651 20 C 4.749214 4.804648 2.442783 4.687742 6.175915 21 C 4.910039 2.533988 3.634463 6.129083 5.439311 22 C 3.914219 4.586004 6.197346 4.757942 2.438770 23 C 5.074128 5.089101 2.797996 5.178459 6.532461 24 C 4.942932 5.584284 7.054909 5.333698 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174396 6.688642 8.337758 6.626534 4.732203 27 C 5.224117 5.879818 7.088047 5.358383 4.123977 28 C 7.366481 7.826647 9.445933 7.698510 5.979959 29 C 6.587028 7.145044 8.358299 6.633201 5.509673 30 C 7.549176 8.031788 9.460650 7.706552 6.310351 31 C 8.923595 9.356349 10.761262 9.011710 7.720726 32 H 1.094141 2.814852 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577936 34 H 2.768170 1.089816 2.828858 4.236815 3.133913 35 H 2.167550 4.191156 3.542742 1.090972 2.748348 36 H 2.172171 4.239805 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787454 3.751568 39 H 3.767041 3.870680 2.131130 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607727 6.468714 41 H 5.633869 5.711213 3.427796 5.397228 7.034108 42 H 5.103303 2.873507 3.943812 6.408259 5.626387 43 H 4.947948 5.465527 7.199440 5.796881 3.498535 44 H 6.490811 4.462057 5.036966 7.289593 6.982591 45 H 6.362581 6.833693 8.594220 6.948802 4.863917 46 H 4.571323 5.317892 6.258459 4.576896 3.717021 47 H 8.305935 8.710410 10.422281 8.681976 6.876317 48 H 7.049436 7.600278 8.617988 6.949399 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648154 6.826299 0.000000 19 C 1.385344 2.783685 8.007250 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782367 4.309043 6.828277 4.544218 4.997713 22 C 6.662791 7.301171 1.373794 8.015702 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925624 7.810051 1.470282 9.276379 9.178205 25 C 4.912533 4.341973 7.251140 5.585457 5.076437 26 C 9.127001 9.158042 2.511219 10.493987 10.524771 27 C 8.142663 7.608417 2.482822 9.441238 8.976458 28 C 10.326770 10.156552 3.780605 11.685643 11.535625 29 C 9.464191 8.777860 3.762843 10.745974 10.135728 30 C 10.483979 9.991997 4.273869 11.806141 11.364950 31 C 11.830746 11.211225 5.702409 13.138376 12.574322 32 H 2.737852 3.859108 4.307596 3.969869 4.826643 33 H 4.140044 4.492533 3.632647 5.471896 5.749118 34 H 2.893291 4.121992 4.799241 4.169380 5.116497 35 H 4.550604 3.846176 4.098475 5.568715 4.994156 36 H 3.347444 3.009945 5.347786 4.129446 3.849078 37 H 4.527761 4.636980 4.296853 5.489771 5.580046 38 H 4.022890 2.899623 4.939127 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867722 2.148173 40 H 2.152978 3.867071 8.657556 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715679 4.803224 7.103210 4.406087 5.371583 43 H 7.581587 8.340987 2.220599 8.923554 9.593705 44 H 5.798800 4.892124 7.953626 6.368394 5.533184 45 H 9.239621 9.540157 2.745860 10.611022 10.882774 46 H 7.393673 6.663134 2.671015 8.644889 8.016455 47 H 11.250683 11.179924 4.655730 12.619315 12.558673 48 H 9.812820 8.870157 4.630147 11.038671 10.193137 21 22 23 24 25 21 C 0.000000 22 C 6.876660 0.000000 23 C 5.078185 8.854900 0.000000 24 C 7.824600 2.538564 9.812298 0.000000 25 C 2.091044 7.662746 5.632867 7.947974 0.000000 26 C 8.829386 3.025450 11.106022 1.403795 9.023744 27 C 8.036874 3.778160 9.784881 1.403225 7.812220 28 C 9.876202 4.409444 12.213778 2.425971 9.857515 29 C 9.171673 4.960037 11.020395 2.426864 8.756736 30 C 10.036690 5.219097 12.180706 2.803780 9.740280 31 C 11.265892 6.624003 13.452535 4.232337 10.820530 32 H 4.950256 4.211220 4.844609 5.688424 6.038151 33 H 3.198083 3.824765 6.131997 4.665090 3.871317 34 H 2.646750 4.615213 5.107986 6.066488 4.137748 35 H 6.410845 4.871565 5.727243 4.901596 6.527969 36 H 6.153630 5.781593 4.315871 6.398565 6.582420 37 H 7.009737 4.634219 5.932766 5.355333 7.593267 38 H 3.677088 5.671038 5.124261 5.635897 3.138828 39 H 4.687616 7.285940 3.372894 7.435121 4.276388 40 H 5.058648 8.515410 2.162745 9.990324 6.336677 41 H 5.779242 9.439998 2.145544 9.850807 5.539165 42 H 1.081145 6.945190 5.176064 8.214220 3.150664 43 H 7.614917 1.080595 9.826307 2.948789 8.471268 44 H 3.136799 8.480339 6.223307 8.509487 1.081494 45 H 8.945831 2.727642 11.342272 2.165853 9.366140 46 H 7.472793 4.044677 8.889745 2.147374 7.148027 47 H 10.705021 5.068021 13.198555 3.408812 10.745020 48 H 9.528040 5.902218 11.180881 3.410001 8.893728 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520930 8.394568 33 H 5.708467 5.023761 6.822090 6.258346 7.064865 34 H 7.066135 6.560738 8.293999 7.866603 8.653648 35 H 6.255860 4.668986 7.193447 5.858934 7.028328 36 H 7.707179 6.350291 8.764365 7.592837 8.719452 37 H 6.542116 5.514582 7.633466 6.769550 7.737443 38 H 6.934652 5.331835 7.797830 6.407223 7.572437 39 H 8.812581 7.055129 9.703365 8.132252 9.405399 40 H 11.149431 10.262821 12.389806 11.595000 12.599707 41 H 11.223672 9.517509 12.161547 10.599224 11.882325 42 H 9.151804 8.583969 10.278369 9.774456 10.567600 43 H 2.916967 4.325221 4.253998 5.325393 5.300531 44 H 9.582625 8.226105 10.304304 9.050246 10.063759 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384815 3.251647 0.000000 34 H 10.016971 2.606217 1.778850 0.000000 35 H 8.269229 3.059450 4.266823 4.749618 0.000000 36 H 9.998133 2.496746 4.716833 4.526855 1.776020 37 H 9.044977 2.473781 4.854941 4.877592 1.774120 38 H 8.742512 4.034329 2.601248 3.460971 3.493049 39 H 10.555992 4.319701 4.530221 4.581098 3.546426 40 H 13.958617 4.494195 6.149632 4.650788 6.437655 41 H 13.028851 5.806659 6.602041 6.115929 5.556288 42 H 11.842597 4.914949 3.580114 2.546624 6.846559 43 H 6.634819 5.143026 4.667069 5.398036 5.927128 44 H 11.047524 6.969085 4.766396 5.189974 7.122487 45 H 4.580812 6.844862 5.865882 7.050686 6.737475 46 H 4.596481 5.573978 4.588194 6.089780 3.781751 47 H 2.676233 8.956400 7.684973 9.113133 8.222544 48 H 2.676185 8.049024 6.780375 8.413812 6.059059 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990475 4.822312 0.000000 39 H 3.172066 4.712610 2.411790 0.000000 40 H 4.930475 6.132240 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498499 4.300607 42 H 6.420134 7.187041 4.508409 5.357724 4.702283 43 H 6.815460 5.592499 6.667490 8.347234 9.355084 44 H 7.266484 8.339002 3.662842 4.660630 7.154875 45 H 8.032688 6.783833 7.431900 9.306706 11.177770 46 H 5.499943 4.866904 4.470392 6.054654 9.518173 47 H 9.758747 8.563454 8.810113 10.753465 13.285553 48 H 7.825637 7.159781 6.524753 8.119448 11.945102 41 42 43 44 45 41 H 0.000000 42 H 6.242878 0.000000 43 H 10.485525 7.610382 0.000000 44 H 5.806685 4.167878 9.291130 0.000000 45 H 11.654246 9.146142 2.249350 10.006704 0.000000 46 H 8.509535 8.080232 4.798976 7.538771 4.298494 47 H 13.206999 11.060160 4.700284 11.197292 2.451451 48 H 10.551827 10.217319 6.348166 9.072666 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741425 0.0622863 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2521784898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2853 1672. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000388 -0.000003149 -0.000002145 2 9 0.000000276 -0.000002303 -0.000000836 3 9 -0.000000226 0.000001421 -0.000000245 4 8 -0.000000188 0.000001454 0.000000579 5 7 -0.000000085 -0.000001072 0.000003095 6 7 0.000000001 -0.000000297 -0.000001318 7 7 -0.000000152 0.000000287 0.000003770 8 7 -0.000000021 -0.000001123 0.000005191 9 7 -0.000000204 0.000002442 -0.000000045 10 6 -0.000000051 0.000000030 0.000000124 11 6 0.000000087 -0.000000341 -0.000001590 12 6 0.000000103 -0.000001312 0.000001301 13 6 -0.000000149 0.000000417 -0.000000050 14 6 -0.000000017 0.000001100 -0.000002868 15 6 0.000000251 -0.000001061 -0.000001698 16 6 0.000000154 -0.000000742 -0.000000429 17 6 -0.000000159 0.000001975 0.000000448 18 6 0.000000147 -0.000001159 -0.000001564 19 6 0.000000158 -0.000000473 -0.000000432 20 6 -0.000000298 0.000002370 0.000000216 21 6 0.000000212 -0.000001955 0.000003799 22 6 0.000000434 -0.000002845 -0.000001805 23 6 -0.000000114 0.000001124 -0.000000153 24 6 0.000000090 -0.000000447 -0.000001193 25 6 -0.000000330 0.000000436 0.000005138 26 6 0.000000242 -0.000001354 -0.000001251 27 6 -0.000000068 0.000001241 -0.000000804 28 6 0.000000150 -0.000000572 -0.000001108 29 6 -0.000000102 0.000001942 -0.000000337 30 6 0.000000003 0.000001084 -0.000000655 31 6 -0.000000563 0.000001674 -0.000000081 32 1 0.000000269 -0.000001347 -0.000002160 33 1 0.000000117 -0.000001489 0.000001440 34 1 0.000000287 -0.000002479 0.000000837 35 1 -0.000000159 0.000002064 -0.000002444 36 1 -0.000000070 0.000001582 -0.000002908 37 1 0.000000058 0.000000730 -0.000004104 38 1 -0.000000245 0.000001546 0.000001799 39 1 -0.000000370 0.000002948 0.000000635 40 1 0.000000184 -0.000001439 -0.000000840 41 1 -0.000000459 0.000003584 0.000000501 42 1 0.000000257 -0.000002998 0.000003386 43 1 0.000000579 -0.000003822 -0.000001940 44 1 -0.000000351 0.000001177 0.000006072 45 1 0.000000367 -0.000002643 -0.000001546 46 1 -0.000000192 0.000001906 -0.000000633 47 1 0.000000161 -0.000001341 -0.000001048 48 1 -0.000000402 0.000003227 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000043 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= 2.82D-11 DEPred=-2.29D-12 R=-1.23D+01 Trust test=-1.23D+01 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-2.61606809D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29879 0.70121 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 -0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 -0.00000 -0.00000 2.53602 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 0.00000 -0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 0.00000 -0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 -0.00000 0.00000 1.56321 A2 1.86956 0.00000 -0.00000 0.00000 -0.00000 1.86956 A3 2.09797 0.00000 -0.00000 0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 0.00000 -0.00000 0.00000 -0.00000 1.95681 A7 1.79363 0.00000 -0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 0.00000 1.79182 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 0.00000 -0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 -0.00000 1.97257 A17 1.85446 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 0.00000 -0.00000 0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 0.00000 1.89620 A25 1.94532 -0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 0.00000 -0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 0.00000 -0.00000 1.93087 A32 1.91965 0.00000 -0.00000 0.00000 -0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 -0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 0.00000 2.04180 A41 2.15833 0.00000 -0.00000 0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 -0.00000 0.00000 1.99993 A46 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 -0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 -0.00000 0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 -0.00000 0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 -0.00000 0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 -0.00000 0.00000 2.09829 A75 2.09139 0.00000 0.00000 -0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 -0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 -0.00000 -0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 -0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01046 -0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 -0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 -0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 -0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 -0.00000 0.00000 -0.92453 D31 1.24660 0.00000 0.00000 -0.00000 0.00000 1.24660 D32 -2.98885 -0.00000 0.00000 -0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 -0.00000 0.00000 -2.99464 D34 -0.82350 0.00000 0.00000 -0.00000 0.00000 -0.82350 D35 1.22424 -0.00000 0.00000 0.00000 0.00000 1.22424 D36 1.17167 0.00000 0.00000 -0.00000 0.00000 1.17167 D37 -2.94038 0.00000 0.00000 -0.00000 0.00000 -2.94038 D38 -0.89264 -0.00000 0.00000 -0.00000 0.00000 -0.89264 D39 1.15748 0.00000 0.00000 -0.00000 0.00000 1.15748 D40 -0.92716 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 0.00000 1.13004 D48 -3.09943 0.00000 0.00000 -0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 0.00000 0.04713 D50 1.12353 -0.00000 0.00000 -0.00000 0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 -0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 -0.00000 0.00000 2.15723 D54 1.12786 -0.00000 0.00000 -0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 -0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 -0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 -0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 -0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 -0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 -0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 -0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 -0.00000 0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 0.00000 0.00000 1.92719 D64 -1.24575 -0.00000 0.00000 0.00000 0.00000 -1.24574 D65 -2.17266 -0.00000 0.00000 0.00000 0.00000 -2.17266 D66 0.93759 0.00000 0.00000 0.00000 0.00000 0.93760 D67 -0.11052 -0.00000 0.00000 0.00000 0.00000 -0.11051 D68 2.99974 0.00000 0.00000 0.00000 0.00000 2.99974 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 -0.00000 0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 -0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12051 -0.00000 -0.00001 -0.00000 -0.00001 -3.12052 D90 0.02141 -0.00000 -0.00001 -0.00000 -0.00001 0.02140 D91 0.01997 -0.00000 -0.00001 -0.00000 -0.00001 0.01996 D92 -3.12130 -0.00000 -0.00001 -0.00000 -0.00001 -3.12131 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 0.00000 -0.00216 D100 3.13791 0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D102 0.00199 -0.00000 -0.00000 0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 -0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.847348D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713797 2.562425 2 9 0 -3.569247 -1.143955 1.731353 3 9 0 -7.010176 -1.112387 -1.438991 4 8 0 -0.873667 0.291262 -1.258021 5 7 0 -2.131459 2.040655 0.731686 6 7 0 1.550469 -1.017449 0.229472 7 7 0 -1.824189 2.743501 -0.380971 8 7 0 -3.485725 3.761328 0.752636 9 7 0 8.661928 0.927572 -1.671003 10 6 0 -1.561456 -0.209442 -0.138603 11 6 0 -0.886587 -1.561876 0.255935 12 6 0 -1.438696 0.801549 1.026231 13 6 0 -3.038261 -0.457416 -0.476342 14 6 0 -0.805195 -2.513049 -0.941181 15 6 0 0.478581 -1.382901 0.865906 16 6 0 -3.968997 -0.908059 0.461433 17 6 0 -3.519367 -0.241672 -1.770111 18 6 0 2.652343 -0.968161 1.054879 19 6 0 -5.304113 -1.135603 0.170115 20 6 0 -4.850933 -0.455914 -2.113843 21 6 0 -3.122950 2.659235 1.391450 22 6 0 2.404349 -1.315423 2.360719 23 6 0 -5.722301 -0.899859 -1.131287 24 6 0 3.949163 -0.565486 0.491105 25 6 0 -2.666633 3.762962 -0.324950 26 6 0 5.113456 -0.519696 1.274026 27 6 0 4.034982 -0.215408 -0.865037 28 6 0 6.325590 -0.136984 0.724156 29 6 0 5.242165 0.168921 -1.426826 30 6 0 6.397469 0.210544 -0.633507 31 6 0 7.645512 0.605724 -1.205345 32 1 0 -1.526746 -2.011920 1.020658 33 1 0 -0.380790 1.026750 1.183412 34 1 0 -1.859957 0.400832 1.948003 35 1 0 -0.152251 -2.099669 -1.711246 36 1 0 -1.796761 -2.677398 -1.370570 37 1 0 -0.403622 -3.479062 -0.624237 38 1 0 -1.072802 1.246452 -1.314456 39 1 0 -2.815691 0.097131 -2.521986 40 1 0 -5.988984 -1.484007 0.933929 41 1 0 -5.210754 -0.284934 -3.122153 42 1 0 -3.536278 2.282161 2.316571 43 1 0 3.087457 -1.360531 3.196789 44 1 0 -2.681026 4.529532 -1.087703 45 1 0 5.079873 -0.785959 2.325173 46 1 0 3.137071 -0.249135 -1.471456 47 1 0 7.218669 -0.105755 1.339026 48 1 0 5.296491 0.437613 -2.476487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610607 4.273448 6.297596 0.000000 5 N 5.075410 3.634324 6.201241 2.932807 0.000000 6 N 2.562361 5.336961 8.722237 3.130782 4.812569 7 N 5.930092 4.755991 6.548415 2.772397 1.351449 8 N 7.155949 5.002666 6.401412 4.786120 2.189792 9 N 9.352613 12.863472 15.806015 9.565721 11.113464 10 C 3.861225 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672117 2.970090 6.386068 2.407791 1.449849 13 C 5.017566 2.372172 4.139056 2.420126 2.919243 14 C 3.916350 4.081279 6.380553 2.822983 5.029282 15 C 1.749924 4.146204 7.840102 3.023650 4.307095 16 C 5.229514 1.352089 3.591953 3.738444 3.484895 17 C 6.259356 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260727 9.980203 4.400954 5.660582 19 C 6.536790 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661055 21 C 5.958780 3.844343 6.111223 4.205504 1.342007 22 C 1.711966 6.009106 10.154422 5.140243 5.872867 23 C 7.497863 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641945 11.141430 5.201264 6.619956 25 C 7.072230 5.396381 6.623933 4.017220 2.090271 26 C 4.702262 8.717120 12.437611 6.550920 7.703137 27 C 4.977247 8.088742 11.096374 4.950352 6.757540 28 C 6.077374 9.996812 13.545230 7.479420 8.732918 29 C 6.294724 9.451916 12.319162 6.119384 7.907775 30 C 6.767011 10.332602 13.496810 7.298352 8.829251 31 C 8.191563 11.724180 14.757902 8.525144 10.069771 32 H 2.767124 2.330293 6.076762 3.305078 4.107621 33 H 3.270272 3.895954 7.443229 2.597010 2.072897 34 H 3.416083 2.314082 6.347150 3.356093 2.059650 35 H 4.385224 4.943758 6.933973 2.538189 5.198795 36 H 4.784490 3.887812 5.443678 3.110902 5.176054 37 H 3.821729 4.585053 7.064809 3.852008 5.940642 38 H 5.207867 4.606868 6.389995 0.977358 2.436844 39 H 6.469665 4.494333 4.497723 2.325243 3.851213 40 H 6.938360 2.570340 2.609920 5.841463 5.229210 41 H 8.360995 5.195092 2.599159 4.755767 5.453668 42 H 5.866378 3.475894 6.139639 4.881689 2.131596 43 H 2.446067 6.819539 11.113695 6.185811 6.699395 44 H 8.005361 6.397224 7.120126 4.610693 3.131567 45 H 4.432917 8.676869 12.666679 7.031666 7.907734 46 H 4.909959 7.485546 10.183952 4.052605 6.152592 47 H 6.775319 10.844857 14.532402 8.508125 9.612536 48 H 7.118627 9.940251 12.447206 6.291020 8.248428 6 7 8 9 10 6 N 0.000000 7 N 5.089765 0.000000 8 N 6.962303 2.254271 0.000000 9 N 7.613656 10.720095 12.707072 0.000000 10 C 3.236114 2.974499 4.501570 10.399934 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588689 2.428991 3.609082 10.455312 1.547260 13 C 4.676351 3.424753 4.416833 11.842290 1.535094 14 C 3.025955 5.383632 7.030082 10.099353 2.553951 15 C 1.299056 4.887192 6.495510 8.873633 2.558866 16 C 5.525421 4.317839 4.703352 12.940522 2.577666 17 C 5.504853 3.703322 4.731743 12.237684 2.548779 18 C 1.377625 5.989778 7.754695 6.865810 4.444789 19 C 6.855857 5.240325 5.256025 14.237159 3.867889 20 C 6.839913 4.732893 5.278790 13.590716 3.844864 21 C 6.058799 2.198944 1.324499 12.298806 3.606749 22 C 2.315191 6.470878 7.940547 7.774517 4.816369 23 C 7.399911 5.388165 5.502554 14.509888 4.332982 24 C 2.454883 6.711297 8.606235 5.395748 5.557897 25 C 6.398724 1.323689 1.353553 11.755323 4.127486 26 C 3.746161 7.843366 9.620027 4.833160 6.829804 27 C 2.830905 6.581743 8.659811 4.833696 5.643391 28 C 4.880749 8.714207 10.557440 3.511202 7.934425 29 C 4.216564 7.593131 9.686666 3.511404 6.934834 30 C 5.074062 8.606701 10.592779 2.591969 7.985349 31 C 6.468612 9.742942 11.734392 1.163411 9.304337 32 H 3.329294 4.966595 6.102445 10.940509 2.143366 33 H 2.969598 2.734580 4.159820 9.483052 2.160987 34 H 4.073803 3.303558 3.919815 11.139332 2.194416 35 H 2.799437 5.293515 7.178722 9.319633 2.834082 36 H 4.064422 5.510554 6.986973 11.066628 2.768378 37 H 3.256813 6.387290 7.988640 10.134019 3.502403 38 H 3.793484 1.917584 4.052118 9.746476 1.934177 39 H 5.279789 3.545461 4.959680 11.539045 2.710647 40 H 7.586652 6.078347 5.814870 15.074834 4.730523 41 H 7.581828 5.306064 5.861907 14.000976 4.714302 42 H 6.412364 3.228129 2.153226 12.904724 4.016951 43 H 3.359316 7.332647 8.684126 7.746325 5.836286 44 H 7.099965 2.103223 2.150471 11.915409 4.961059 45 H 4.111233 8.212574 9.824467 5.633536 7.107025 46 H 2.449646 5.895687 8.055546 5.652301 4.884079 47 H 5.847289 9.635867 11.396589 3.494429 8.904198 48 H 4.844801 7.772541 9.929836 3.495001 7.274326 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814835 4.491105 17 C 3.574819 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457498 5.915106 4.280829 2.221027 19 C 4.438874 4.407601 2.451923 4.834521 5.829651 20 C 4.749215 4.804648 2.442783 4.687744 6.175915 21 C 4.910040 2.533988 3.634464 6.129084 5.439310 22 C 3.914219 4.586002 6.197346 4.757943 2.438770 23 C 5.074129 5.089101 2.797995 5.178461 6.532461 24 C 4.942932 5.584278 7.054908 5.333700 3.585189 25 C 5.644457 3.479007 4.239413 6.575181 6.147392 26 C 6.174396 6.688631 8.337755 6.626539 4.732203 27 C 5.224117 5.879817 7.088048 5.358383 4.123977 28 C 7.366482 7.826636 9.445930 7.698514 5.979959 29 C 6.587029 7.145040 8.358300 6.633202 5.509673 30 C 7.549176 8.031780 9.460649 7.706555 6.310352 31 C 8.923595 9.356341 10.761260 9.011713 7.720726 32 H 1.094140 2.814853 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150203 2.577935 34 H 2.768170 1.089816 2.828858 4.236816 3.133911 35 H 2.167550 4.191156 3.542744 1.090972 2.748348 36 H 2.172171 4.239805 2.696162 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732879 3.787453 3.751569 39 H 3.767040 3.870680 2.131130 3.654324 4.951821 40 H 5.147834 5.092878 3.427757 5.607730 6.468713 41 H 5.633869 5.711213 3.427796 5.397230 7.034108 42 H 5.103303 2.873507 3.943814 6.408260 5.626385 43 H 4.947948 5.465526 7.199440 5.796881 3.498536 44 H 6.490811 4.462057 5.036966 7.289593 6.982591 45 H 6.362581 6.833679 8.594215 6.948808 4.863917 46 H 4.571323 5.317896 6.258463 4.576894 3.717022 47 H 8.305935 8.710397 10.422277 8.681981 6.876317 48 H 7.049436 7.600278 8.617990 6.949399 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648153 6.826299 0.000000 19 C 1.385344 2.783685 8.007249 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782368 4.309045 6.828271 4.544219 4.997715 22 C 6.662790 7.301171 1.373794 8.015701 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386285 24 C 7.925622 7.810051 1.470282 9.276377 9.178205 25 C 4.912534 4.341974 7.251135 5.585457 5.076438 26 C 9.126997 9.158040 2.511219 10.493984 10.524769 27 C 8.142664 7.608419 2.482822 9.441239 8.976461 28 C 10.326766 10.156550 3.780605 11.685640 11.535624 29 C 9.464191 8.777863 3.762843 10.745975 10.135731 30 C 10.483977 9.991997 4.273869 11.806139 11.364951 31 C 11.830744 11.211225 5.702408 13.138375 12.574323 32 H 2.737852 3.859107 4.307596 3.969869 4.826642 33 H 4.140044 4.492533 3.632642 5.471896 5.749118 34 H 2.893291 4.121992 4.799236 4.169380 5.116497 35 H 4.550607 3.846178 4.098476 5.568718 4.994160 36 H 3.347448 3.009945 5.347787 4.129450 3.849080 37 H 4.527763 4.636980 4.296856 5.489772 5.580047 38 H 4.022890 2.899623 4.939126 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867722 2.148173 40 H 2.152978 3.867071 8.657555 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715681 4.803226 7.103203 4.406089 5.371586 43 H 7.581586 8.340987 2.220599 8.923553 9.593705 44 H 5.798800 4.892125 7.953622 6.368394 5.533185 45 H 9.239615 9.540153 2.745860 10.611017 10.882771 46 H 7.393676 6.663139 2.671016 8.644892 8.016460 47 H 11.250677 11.179921 4.655730 12.619311 12.558671 48 H 9.812822 8.870161 4.630147 11.038673 10.193141 21 22 23 24 25 21 C 0.000000 22 C 6.876657 0.000000 23 C 5.078186 8.854899 0.000000 24 C 7.824591 2.538564 9.812297 0.000000 25 C 2.091044 7.662746 5.632867 7.947967 0.000000 26 C 8.829370 3.025449 11.106020 1.403795 9.023728 27 C 8.036871 3.778160 9.784883 1.403225 7.812220 28 C 9.876185 4.409443 12.213776 2.425971 9.857499 29 C 9.171668 4.960037 11.020397 2.426864 8.756732 30 C 10.036678 5.219097 12.180706 2.803779 9.740269 31 C 11.265879 6.624002 13.452535 4.232337 10.820517 32 H 4.950257 4.211220 4.844609 5.688424 6.038152 33 H 3.198082 3.824764 6.131997 4.665083 3.871317 34 H 2.646750 4.615211 5.107986 6.066481 4.137748 35 H 6.410845 4.871565 5.727247 4.901598 6.527969 36 H 6.153632 5.781593 4.315874 6.398566 6.582419 37 H 7.009738 4.634220 5.932768 5.355338 7.593267 38 H 3.677089 5.671040 5.124260 5.635895 3.138828 39 H 4.687618 7.285941 3.372894 7.435122 4.276389 40 H 5.058649 8.515409 2.162745 9.990322 6.336677 41 H 5.779244 9.439999 2.145544 9.850808 5.539166 42 H 1.081145 6.945186 5.176067 8.214210 3.150664 43 H 7.614915 1.080595 9.826307 2.948789 8.471268 44 H 3.136799 8.480339 6.223306 8.509480 1.081494 45 H 8.945809 2.727641 11.342268 2.165853 9.366120 46 H 7.472798 4.044677 8.889749 2.147374 7.148034 47 H 10.704999 5.068021 13.198552 3.408812 10.744999 48 H 9.528039 5.902218 11.180885 3.410001 8.893729 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520931 8.394569 33 H 5.708454 5.023758 6.822077 6.258341 7.064855 34 H 7.066123 6.560735 8.293987 7.866599 8.653640 35 H 6.255864 4.668986 7.193451 5.858935 7.028331 36 H 7.707183 6.350291 8.764370 7.592837 8.719454 37 H 6.542124 5.514583 7.633475 6.769552 7.737449 38 H 6.934645 5.331836 7.797823 6.407224 7.572434 39 H 8.812579 7.055132 9.703364 8.132255 9.405399 40 H 11.149427 10.262822 12.389803 11.595001 12.599705 41 H 11.223672 9.517513 12.161547 10.599228 11.882327 42 H 9.151787 8.583966 10.278351 9.774450 10.567587 43 H 2.916966 4.325222 4.253997 5.325393 5.300531 44 H 9.582610 8.226105 10.304287 9.050243 10.063748 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384805 3.251648 0.000000 34 H 10.016962 2.606218 1.778850 0.000000 35 H 8.269232 3.059450 4.266821 4.749617 0.000000 36 H 9.998136 2.496746 4.716832 4.526856 1.776020 37 H 9.044983 2.473781 4.854941 4.877592 1.774120 38 H 8.742508 4.034330 2.601248 3.460971 3.493048 39 H 10.555993 4.319700 4.530221 4.581098 3.546427 40 H 13.958616 4.494195 6.149632 4.650788 6.437658 41 H 13.028853 5.806659 6.602041 6.115929 5.556291 42 H 11.842583 4.914952 3.580114 2.546624 6.846560 43 H 6.634818 5.143026 4.667069 5.398034 5.927128 44 H 11.047511 6.969085 4.766396 5.189974 7.122487 45 H 4.580812 6.844863 5.865865 7.050672 6.737480 46 H 4.596481 5.573978 4.588197 6.089782 3.781748 47 H 2.676233 8.956400 7.684957 9.113119 8.222549 48 H 2.676185 8.049025 6.780373 8.413811 6.059058 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990473 4.822311 0.000000 39 H 3.172064 4.712609 2.411790 0.000000 40 H 4.930480 6.132242 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300607 42 H 6.420137 7.187042 4.508410 5.357726 4.702285 43 H 6.815460 5.592499 6.667492 8.347235 9.355082 44 H 7.266484 8.339002 3.662842 4.660631 7.154875 45 H 8.032693 6.783844 7.431891 9.306704 11.177765 46 H 5.499940 4.866900 4.470399 6.054659 9.518176 47 H 9.758753 8.563464 8.810104 10.753463 13.285548 48 H 7.825636 7.159781 6.524756 8.119452 11.945104 41 42 43 44 45 41 H 0.000000 42 H 6.242881 0.000000 43 H 10.485525 7.610379 0.000000 44 H 5.806685 4.167878 9.291131 0.000000 45 H 11.654243 9.146119 2.249349 10.006684 0.000000 46 H 8.509540 8.080235 4.798976 7.538779 4.298494 47 H 13.206998 11.060138 4.700283 11.197271 2.451451 48 H 10.551832 10.217318 6.348167 9.072668 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741425 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2523248734 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1636 1437. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 66. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3144 592. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000494 -0.000003128 -0.000002086 2 9 0.000000314 -0.000002320 -0.000000732 3 9 -0.000000118 0.000001436 -0.000000219 4 8 -0.000000203 0.000001476 0.000000600 5 7 0.000000083 -0.000000983 0.000002802 6 7 0.000000139 -0.000000226 -0.000001418 7 7 -0.000000191 0.000000404 0.000003748 8 7 -0.000000097 -0.000001079 0.000005251 9 7 -0.000000323 0.000002394 0.000000012 10 6 0.000000017 0.000000105 0.000000074 11 6 0.000000095 -0.000000387 -0.000001719 12 6 0.000000108 -0.000001359 0.000001321 13 6 0.000000008 0.000000442 -0.000000008 14 6 -0.000000027 0.000001090 -0.000002861 15 6 0.000000143 -0.000001078 -0.000001610 16 6 0.000000060 -0.000000782 -0.000000391 17 6 -0.000000298 0.000002001 0.000000262 18 6 0.000000199 -0.000001221 -0.000001365 19 6 0.000000035 -0.000000472 -0.000000546 20 6 -0.000000294 0.000002348 0.000000295 21 6 0.000000009 -0.000001858 0.000003912 22 6 0.000000388 -0.000002811 -0.000001881 23 6 -0.000000129 0.000001113 -0.000000175 24 6 0.000000105 -0.000000458 -0.000001108 25 6 -0.000000137 0.000000144 0.000005138 26 6 0.000000194 -0.000001362 -0.000001274 27 6 -0.000000149 0.000001206 -0.000000728 28 6 0.000000074 -0.000000660 -0.000000892 29 6 -0.000000258 0.000001964 -0.000000499 30 6 -0.000000141 0.000001017 -0.000000517 31 6 -0.000000041 0.000001851 -0.000000331 32 1 0.000000224 -0.000001351 -0.000002117 33 1 0.000000132 -0.000001501 0.000001431 34 1 0.000000255 -0.000002514 0.000000897 35 1 -0.000000156 0.000002076 -0.000002439 36 1 -0.000000085 0.000001581 -0.000002910 37 1 0.000000063 0.000000726 -0.000004095 38 1 -0.000000254 0.000001547 0.000001815 39 1 -0.000000368 0.000002952 0.000000652 40 1 0.000000209 -0.000001439 -0.000000835 41 1 -0.000000436 0.000003580 0.000000535 42 1 0.000000222 -0.000003036 0.000003453 43 1 0.000000500 -0.000003813 -0.000002035 44 1 -0.000000366 0.000001206 0.000006066 45 1 0.000000373 -0.000002656 -0.000001611 46 1 -0.000000210 0.000001929 -0.000000656 47 1 0.000000213 -0.000001353 -0.000001071 48 1 -0.000000374 0.000003261 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000021 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= 3.18D-12 DEPred=-4.85D-12 R=-6.57D-01 Trust test=-6.57D-01 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-4.04161422D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90530 0.09470 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 0.00000 -0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53602 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 -0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 -0.00000 0.00000 0.00000 0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 -0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94532 0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 0.00000 0.00000 1.90526 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 0.00000 0.00000 1.92655 A31 1.93087 -0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 -0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 0.00000 -0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 -0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 0.00000 -0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 -0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 -0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 -0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 -0.00000 0.00000 0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 0.00000 -0.00000 -0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72556 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 -0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 -0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 0.00000 -0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 -0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 -0.00000 -0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99464 -0.00000 -0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 -0.00000 -0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00000 -0.00000 -0.00000 1.22423 D36 1.17167 -0.00000 -0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 -0.00000 -0.00000 -0.00000 -2.94038 D38 -0.89264 -0.00000 -0.00000 -0.00000 -0.00000 -0.89265 D39 1.15748 -0.00000 -0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 -0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 -0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 -0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 -0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 -0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 -0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 -0.00000 -0.00001 -0.00001 1.92718 D64 -1.24574 -0.00000 -0.00000 -0.00001 -0.00001 -1.24575 D65 -2.17266 -0.00000 -0.00000 -0.00001 -0.00001 -2.17266 D66 0.93760 -0.00000 -0.00000 -0.00001 -0.00001 0.93759 D67 -0.11051 -0.00000 -0.00000 -0.00001 -0.00001 -0.11052 D68 2.99974 -0.00000 -0.00000 -0.00001 -0.00001 2.99974 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12052 0.00000 0.00000 0.00000 0.00000 -3.12051 D90 0.02140 0.00000 0.00000 0.00000 0.00000 0.02140 D91 0.01996 0.00000 0.00000 0.00000 0.00000 0.01996 D92 -3.12131 0.00000 0.00000 0.00000 0.00000 -3.12131 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 -0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.675034D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713782 2.562429 2 9 0 -3.569249 -1.143960 1.731350 3 9 0 -7.010171 -1.112395 -1.439001 4 8 0 -0.873666 0.291270 -1.258015 5 7 0 -2.131468 2.040656 0.731692 6 7 0 1.550472 -1.017446 0.229473 7 7 0 -1.824196 2.743505 -0.380963 8 7 0 -3.485740 3.761323 0.752640 9 7 0 8.661935 0.927549 -1.671012 10 6 0 -1.561456 -0.209438 -0.138600 11 6 0 -0.886586 -1.561871 0.255937 12 6 0 -1.438701 0.801552 1.026236 13 6 0 -3.038261 -0.457415 -0.476343 14 6 0 -0.805191 -2.513043 -0.941179 15 6 0 0.478583 -1.382894 0.865908 16 6 0 -3.968997 -0.908062 0.461430 17 6 0 -3.519364 -0.241669 -1.770112 18 6 0 2.652345 -0.968155 1.054880 19 6 0 -5.304111 -1.135610 0.170108 20 6 0 -4.850929 -0.455914 -2.113847 21 6 0 -3.122964 2.659231 1.391453 22 6 0 2.404350 -1.315410 2.360721 23 6 0 -5.722298 -0.899864 -1.131294 24 6 0 3.949166 -0.565486 0.491104 25 6 0 -2.666645 3.762964 -0.324942 26 6 0 5.113459 -0.519696 1.274024 27 6 0 4.034986 -0.215412 -0.865039 28 6 0 6.325594 -0.136990 0.724152 29 6 0 5.242169 0.168910 -1.426831 30 6 0 6.397474 0.210533 -0.633512 31 6 0 7.645518 0.605706 -1.205352 32 1 0 -1.526743 -2.011917 1.020660 33 1 0 -0.380797 1.026755 1.183420 34 1 0 -1.859964 0.400832 1.948006 35 1 0 -0.152249 -2.099661 -1.711245 36 1 0 -1.796758 -2.677394 -1.370568 37 1 0 -0.403616 -3.479055 -0.624236 38 1 0 -1.072804 1.246460 -1.314448 39 1 0 -2.815688 0.097138 -2.521984 40 1 0 -5.988983 -1.484018 0.933920 41 1 0 -5.210749 -0.284932 -3.122157 42 1 0 -3.536295 2.282153 2.316571 43 1 0 3.087458 -1.360514 3.196792 44 1 0 -2.681037 4.529535 -1.087694 45 1 0 5.079876 -0.785955 2.325172 46 1 0 3.137074 -0.249140 -1.471458 47 1 0 7.218674 -0.105761 1.339022 48 1 0 5.296496 0.437598 -2.476493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610603 4.273448 6.297596 0.000000 5 N 5.075404 3.634324 6.201241 2.932806 0.000000 6 N 2.562361 5.336964 8.722237 3.130783 4.812576 7 N 5.930085 4.755993 6.548416 2.772397 1.351449 8 N 7.155943 5.002665 6.401409 4.786119 2.189792 9 N 9.352613 12.863479 15.806015 9.565726 11.113485 10 C 3.861222 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392980 3.841130 12 C 3.672111 2.970090 6.386068 2.407791 1.449849 13 C 5.017565 2.372172 4.139056 2.420126 2.919243 14 C 3.916353 4.081276 6.380549 2.822985 5.029282 15 C 1.749924 4.146206 7.840102 3.023649 4.307096 16 C 5.229515 1.352089 3.591953 3.738444 3.484895 17 C 6.259355 3.616193 3.612967 2.746995 3.659820 18 C 2.537978 6.260731 9.980203 4.400953 5.660588 19 C 6.536792 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958775 3.844342 6.111220 4.205503 1.342007 22 C 1.711966 6.009109 10.154423 5.140240 5.872866 23 C 7.497864 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641950 11.141430 5.201265 6.619967 25 C 7.072223 5.396382 6.623932 4.017219 2.090271 26 C 4.702262 8.717125 12.437612 6.550920 7.703148 27 C 4.977247 8.088747 11.096373 4.950355 6.757555 28 C 6.077374 9.996818 13.545231 7.479422 8.732932 29 C 6.294724 9.451922 12.319161 6.119388 7.907792 30 C 6.767011 10.332608 13.496810 7.298356 8.829269 31 C 8.191564 11.724187 14.757903 8.525148 10.069791 32 H 2.767125 2.330292 6.076763 3.305078 4.107620 33 H 3.270264 3.895954 7.443229 2.597010 2.072897 34 H 3.416079 2.314083 6.347150 3.356093 2.059650 35 H 4.385227 4.943755 6.933967 2.538190 5.198795 36 H 4.784492 3.887807 5.443674 3.110906 5.176054 37 H 3.821734 4.585050 7.064806 3.852009 5.940642 38 H 5.207861 4.606869 6.389995 0.977358 2.436844 39 H 6.469663 4.494334 4.497723 2.325243 3.851212 40 H 6.938362 2.570340 2.609920 5.841463 5.229211 41 H 8.360995 5.195092 2.599159 4.755767 5.453667 42 H 5.866374 3.475892 6.139634 4.881688 2.131596 43 H 2.446067 6.819543 11.113696 6.185807 6.699393 44 H 8.005354 6.397224 7.120126 4.610693 3.131567 45 H 4.432917 8.676875 12.666680 7.031665 7.907743 46 H 4.909959 7.485550 10.183950 4.052609 6.152607 47 H 6.775319 10.844863 14.532403 8.508126 9.612550 48 H 7.118627 9.940257 12.447205 6.291025 8.248448 6 7 8 9 10 6 N 0.000000 7 N 5.089771 0.000000 8 N 6.962311 2.254271 0.000000 9 N 7.613656 10.720116 12.707100 0.000000 10 C 3.236116 2.974499 4.501569 10.399940 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588696 2.428991 3.609082 10.455328 1.547260 13 C 4.676353 3.424754 4.416830 11.842295 1.535094 14 C 3.025952 5.383634 7.030081 10.099347 2.553951 15 C 1.299056 4.887192 6.495511 8.873633 2.558866 16 C 5.525423 4.317840 4.703350 12.940526 2.577666 17 C 5.504853 3.703322 4.731739 12.237686 2.548779 18 C 1.377625 5.989782 7.754702 6.865810 4.444791 19 C 6.855858 5.240327 5.256022 14.237163 3.867889 20 C 6.839912 4.732894 5.278786 13.590717 3.844864 21 C 6.058807 2.198944 1.324499 12.298832 3.606747 22 C 2.315191 6.470875 7.940548 7.774517 4.816368 23 C 7.399911 5.388166 5.502551 14.509890 4.332982 24 C 2.454883 6.711306 8.606248 5.395748 5.557900 25 C 6.398731 1.323689 1.353553 11.755348 4.127486 26 C 3.746161 7.843374 9.620041 4.833160 6.829807 27 C 2.830905 6.581758 8.659829 4.833696 5.643395 28 C 4.880749 8.714219 10.557459 3.511202 7.934429 29 C 4.216564 7.593148 9.686688 3.511404 6.934840 30 C 5.074062 8.606717 10.592802 2.591969 7.985354 31 C 6.468612 9.742961 11.734418 1.163411 9.304343 32 H 3.329294 4.966595 6.102443 10.940508 2.143366 33 H 2.969607 2.734580 4.159821 9.483071 2.160987 34 H 4.073811 3.303558 3.919815 11.139348 2.194416 35 H 2.799434 5.293516 7.178721 9.319628 2.834081 36 H 4.064419 5.510556 6.986971 11.066623 2.768379 37 H 3.256808 6.387291 7.988639 10.134008 3.502403 38 H 3.793486 1.917584 4.052117 9.746486 1.934177 39 H 5.279788 3.545460 4.959676 11.539046 2.710647 40 H 7.586654 6.078348 5.814868 15.074838 4.730523 41 H 7.581827 5.306064 5.861902 14.000975 4.714302 42 H 6.412372 3.228129 2.153226 12.904750 4.016949 43 H 3.359316 7.332643 8.684125 7.746325 5.836285 44 H 7.099971 2.103223 2.150471 11.915435 4.961059 45 H 4.111233 8.212580 9.824479 5.633536 7.107027 46 H 2.449646 5.895702 8.055563 5.652301 4.884084 47 H 5.847289 9.635879 11.396608 3.494429 8.904201 48 H 4.844801 7.772561 9.929860 3.495001 7.274332 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070550 0.000000 15 C 1.505916 2.910926 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814832 4.491106 17 C 3.574819 3.638272 1.397084 3.634970 4.922862 18 C 3.676253 4.457504 5.915107 4.280828 2.221027 19 C 4.438874 4.407601 2.451923 4.834518 5.829652 20 C 4.749215 4.804648 2.442783 4.687742 6.175915 21 C 4.910039 2.533988 3.634462 6.129082 5.439311 22 C 3.914219 4.586003 6.197346 4.757943 2.438770 23 C 5.074128 5.089101 2.797995 5.178458 6.532462 24 C 4.942932 5.584288 7.054910 5.333697 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174396 6.688640 8.337757 6.626536 4.732203 27 C 5.224117 5.879829 7.088050 5.358378 4.123977 28 C 7.366482 7.826647 9.445932 7.698510 5.979959 29 C 6.587029 7.145054 8.358303 6.633197 5.509673 30 C 7.549176 8.031794 9.460652 7.706549 6.310352 31 C 8.923595 9.356356 10.761264 9.011708 7.720726 32 H 1.094141 2.814851 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577936 34 H 2.768170 1.089816 2.828858 4.236815 3.133914 35 H 2.167550 4.191157 3.542742 1.090972 2.748348 36 H 2.172171 4.239804 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787454 3.751567 39 H 3.767041 3.870679 2.131130 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607726 6.468714 41 H 5.633869 5.711213 3.427796 5.397228 7.034108 42 H 5.103302 2.873507 3.943810 6.408258 5.626387 43 H 4.947948 5.465525 7.199440 5.796882 3.498536 44 H 6.490811 4.462057 5.036966 7.289593 6.982591 45 H 6.362581 6.833686 8.594217 6.948805 4.863917 46 H 4.571323 5.317908 6.258466 4.576889 3.717022 47 H 8.305935 8.710408 10.422280 8.681978 6.876317 48 H 7.049436 7.600293 8.617993 6.949392 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648155 6.826298 0.000000 19 C 1.385344 2.783685 8.007250 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782366 4.309042 6.828279 4.544216 4.997711 22 C 6.662791 7.301170 1.373794 8.015703 8.567355 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925625 7.810051 1.470282 9.276379 9.178205 25 C 4.912533 4.341972 7.251140 5.585457 5.076436 26 C 9.127001 9.158040 2.511219 10.493986 10.524769 27 C 8.142666 7.608419 2.482822 9.441241 8.976460 28 C 10.326770 10.156550 3.780605 11.685643 11.535624 29 C 9.464194 8.777863 3.762844 10.745977 10.135730 30 C 10.483981 9.991998 4.273870 11.806142 11.364951 31 C 11.830749 11.211226 5.702409 13.138378 12.574323 32 H 2.737853 3.859109 4.307596 3.969870 4.826644 33 H 4.140044 4.492532 3.632649 5.471896 5.749118 34 H 2.893291 4.121992 4.799243 4.169380 5.116497 35 H 4.550603 3.846175 4.098475 5.568713 4.994155 36 H 3.347443 3.009945 5.347786 4.129444 3.849078 37 H 4.527761 4.636980 4.296853 5.489770 5.580046 38 H 4.022890 2.899623 4.939126 5.077611 4.220349 39 H 3.352806 1.084095 6.620286 3.867723 2.148173 40 H 2.152978 3.867071 8.657557 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715677 4.803222 7.103212 4.406085 5.371581 43 H 7.581588 8.340986 2.220599 8.923555 9.593705 44 H 5.798800 4.892123 7.953627 6.368394 5.533184 45 H 9.239618 9.540153 2.745860 10.611020 10.882771 46 H 7.393678 6.663139 2.671016 8.644893 8.016459 47 H 11.250682 11.179922 4.655730 12.619315 12.558672 48 H 9.812826 8.870162 4.630147 11.038675 10.193140 21 22 23 24 25 21 C 0.000000 22 C 6.876659 0.000000 23 C 5.078183 8.854900 0.000000 24 C 7.824604 2.538564 9.812298 0.000000 25 C 2.091044 7.662744 5.632866 7.947978 0.000000 26 C 8.829384 3.025449 11.106021 1.403795 9.023740 27 C 8.036888 3.778160 9.784883 1.403225 7.812236 28 C 9.876203 4.409443 12.213778 2.425971 9.857515 29 C 9.171688 4.960038 11.020397 2.426864 8.756752 30 C 10.036699 5.219097 12.180707 2.803780 9.740288 31 C 11.265903 6.624003 13.452536 4.232337 10.820541 32 H 4.950255 4.211220 4.844610 5.688424 6.038151 33 H 3.198083 3.824763 6.131997 4.665094 3.871317 34 H 2.646750 4.615213 5.107986 6.066491 4.137748 35 H 6.410844 4.871566 5.727242 4.901595 6.527969 36 H 6.153629 5.781594 4.315870 6.398564 6.582419 37 H 7.009736 4.634221 5.932766 5.355331 7.593267 38 H 3.677088 5.671036 5.124261 5.635898 3.138828 39 H 4.687614 7.285939 3.372894 7.435121 4.276387 40 H 5.058647 8.515411 2.162745 9.990325 6.336677 41 H 5.779240 9.439998 2.145544 9.850807 5.539164 42 H 1.081145 6.945190 5.176062 8.214225 3.150664 43 H 7.614915 1.080595 9.826308 2.948789 8.471265 44 H 3.136799 8.480336 6.223306 8.509491 1.081494 45 H 8.945821 2.727641 11.342270 2.165852 9.366128 46 H 7.472814 4.044677 8.889748 2.147374 7.148050 47 H 10.705018 5.068021 13.198553 3.408812 10.745014 48 H 9.528061 5.902218 11.180885 3.410001 8.893752 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520930 8.394568 33 H 5.708465 5.023773 6.822090 6.258359 7.064872 34 H 7.066134 6.560748 8.294000 7.866613 8.653654 35 H 6.255861 4.668981 7.193448 5.858929 7.028326 36 H 7.707180 6.350287 8.764366 7.592833 8.719450 37 H 6.542118 5.514574 7.633467 6.769541 7.737439 38 H 6.934648 5.331843 7.797828 6.407232 7.572441 39 H 8.812578 7.055132 9.703363 8.132255 9.405399 40 H 11.149431 10.262824 12.389807 11.595003 12.599709 41 H 11.223671 9.517511 12.161545 10.599226 11.882326 42 H 9.151803 8.583983 10.278371 9.774471 10.567609 43 H 2.916967 4.325222 4.253997 5.325393 5.300531 44 H 9.582621 8.226121 10.304303 9.050263 10.063768 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384823 3.251647 0.000000 34 H 10.016977 2.606216 1.778850 0.000000 35 H 8.269227 3.059450 4.266824 4.749618 0.000000 36 H 9.998131 2.496746 4.716833 4.526854 1.776020 37 H 9.044972 2.473781 4.854942 4.877592 1.774120 38 H 8.742517 4.034329 2.601247 3.460971 3.493049 39 H 10.555994 4.319702 4.530221 4.581098 3.546425 40 H 13.958620 4.494195 6.149632 4.650788 6.437653 41 H 13.028852 5.806660 6.602041 6.115929 5.556287 42 H 11.842608 4.914949 3.580115 2.546624 6.846558 43 H 6.634818 5.143027 4.667067 5.398035 5.927129 44 H 11.047535 6.969085 4.766396 5.189974 7.122487 45 H 4.580813 6.844863 5.865873 7.050680 6.737478 46 H 4.596481 5.573977 4.588213 6.089794 3.781742 47 H 2.676233 8.956400 7.684970 9.113131 8.222546 48 H 2.676185 8.049024 6.780392 8.413825 6.059052 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990476 4.822312 0.000000 39 H 3.172067 4.712610 2.411790 0.000000 40 H 4.930473 6.132239 6.056360 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498499 4.300606 42 H 6.420132 7.187040 4.508409 5.357722 4.702281 43 H 6.815461 5.592501 6.667487 8.347232 9.355085 44 H 7.266485 8.339002 3.662842 4.660629 7.154875 45 H 8.032691 6.783839 7.431892 9.306702 11.177769 46 H 5.499936 4.866890 4.470408 6.054659 9.518177 47 H 9.758749 8.563457 8.810109 10.753463 13.285553 48 H 7.825631 7.159769 6.524767 8.119453 11.945106 41 42 43 44 45 41 H 0.000000 42 H 6.242875 0.000000 43 H 10.485524 7.610382 0.000000 44 H 5.806684 4.167878 9.291127 0.000000 45 H 11.654243 9.146133 2.249349 10.006691 0.000000 46 H 8.509538 8.080251 4.798976 7.538795 4.298494 47 H 13.206997 11.060158 4.700283 11.197286 2.451451 48 H 10.551830 10.217340 6.348167 9.072692 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741426 0.0622863 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2520999257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 995. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3239 503. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 995. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 2 cycles NFock= 2 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 0.000000517 -0.000003119 -0.000002133 2 9 0.000000317 -0.000002315 -0.000000723 3 9 -0.000000123 0.000001440 -0.000000214 4 8 -0.000000195 0.000001446 0.000000576 5 7 0.000000060 -0.000001019 0.000002887 6 7 0.000000171 -0.000000184 -0.000001480 7 7 -0.000000228 0.000000417 0.000003719 8 7 -0.000000085 -0.000001088 0.000005288 9 7 -0.000000291 0.000002414 -0.000000002 10 6 0.000000028 0.000000072 0.000000121 11 6 0.000000051 -0.000000355 -0.000001734 12 6 0.000000109 -0.000001379 0.000001326 13 6 -0.000000002 0.000000444 -0.000000041 14 6 -0.000000020 0.000001085 -0.000002871 15 6 0.000000099 -0.000001125 -0.000001525 16 6 0.000000019 -0.000000792 -0.000000406 17 6 -0.000000287 0.000001992 0.000000281 18 6 0.000000188 -0.000001238 -0.000001300 19 6 0.000000062 -0.000000461 -0.000000532 20 6 -0.000000317 0.000002340 0.000000303 21 6 0.000000028 -0.000001848 0.000003893 22 6 0.000000372 -0.000002832 -0.000001886 23 6 -0.000000121 0.000001125 -0.000000184 24 6 0.000000123 -0.000000463 -0.000001118 25 6 -0.000000125 0.000000172 0.000005096 26 6 0.000000220 -0.000001359 -0.000001283 27 6 -0.000000131 0.000001223 -0.000000770 28 6 0.000000078 -0.000000646 -0.000000935 29 6 -0.000000210 0.000001966 -0.000000468 30 6 -0.000000093 0.000001040 -0.000000534 31 6 -0.000000188 0.000001798 -0.000000265 32 1 0.000000239 -0.000001355 -0.000002120 33 1 0.000000131 -0.000001490 0.000001437 34 1 0.000000262 -0.000002504 0.000000879 35 1 -0.000000154 0.000002076 -0.000002441 36 1 -0.000000083 0.000001585 -0.000002908 37 1 0.000000061 0.000000727 -0.000004094 38 1 -0.000000251 0.000001568 0.000001808 39 1 -0.000000357 0.000002944 0.000000650 40 1 0.000000207 -0.000001433 -0.000000835 41 1 -0.000000437 0.000003581 0.000000524 42 1 0.000000242 -0.000003023 0.000003435 43 1 0.000000502 -0.000003818 -0.000002038 44 1 -0.000000370 0.000001205 0.000006066 45 1 0.000000379 -0.000002649 -0.000001599 46 1 -0.000000211 0.000001923 -0.000000652 47 1 0.000000196 -0.000001345 -0.000001071 48 1 -0.000000384 0.000003259 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000021 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 Trust test= 0.00D+00 RLast= 1.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-6.09209488D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621606D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 -0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86956 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 -0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 0.00000 0.00000 0.00000 0.00000 1.90526 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 -0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 -0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 -0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 -0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 -0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00001 0.00001 2.12778 D14 -2.06823 0.00000 0.00000 0.00001 0.00001 -2.06822 D15 -0.01047 0.00000 0.00000 0.00001 0.00001 -0.01046 D16 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00001 0.00001 -0.92453 D31 1.24660 0.00000 0.00000 0.00001 0.00001 1.24660 D32 -2.98885 0.00000 0.00000 0.00001 0.00001 -2.98884 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82350 0.00000 0.00000 0.00001 0.00001 -0.82350 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22424 D36 1.17167 0.00000 0.00000 0.00001 0.00001 1.17167 D37 -2.94038 0.00000 0.00000 0.00001 0.00001 -2.94038 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89264 D39 1.15748 -0.00000 0.00000 -0.00000 -0.00000 1.15747 D40 -0.92716 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12786 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92718 0.00000 0.00000 0.00001 0.00001 1.92720 D64 -1.24575 0.00000 0.00000 0.00001 0.00001 -1.24573 D65 -2.17266 0.00000 0.00000 0.00001 0.00001 -2.17265 D66 0.93759 0.00000 0.00000 0.00001 0.00001 0.93760 D67 -0.11052 0.00000 0.00000 0.00001 0.00001 -0.11051 D68 2.99974 0.00000 0.00000 0.00001 0.00001 2.99975 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12051 -0.00000 0.00000 0.00000 0.00000 -3.12051 D90 0.02140 -0.00000 0.00000 0.00000 0.00000 0.02140 D91 0.01996 -0.00000 0.00000 0.00000 0.00000 0.01997 D92 -3.12131 0.00000 0.00000 0.00000 0.00000 -3.12131 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.501419D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751641 -1.713816 2.562422 2 9 0 -3.569244 -1.143947 1.731358 3 9 0 -7.010181 -1.112379 -1.438977 4 8 0 -0.873668 0.291250 -1.258029 5 7 0 -2.131448 2.040654 0.731677 6 7 0 1.550467 -1.017453 0.229473 7 7 0 -1.824179 2.743495 -0.380984 8 7 0 -3.485705 3.761333 0.752627 9 7 0 8.661919 0.927601 -1.670992 10 6 0 -1.561454 -0.209448 -0.138607 11 6 0 -0.886590 -1.561883 0.255933 12 6 0 -1.438688 0.801547 1.026223 13 6 0 -3.038262 -0.457418 -0.476342 14 6 0 -0.805199 -2.513057 -0.941182 15 6 0 0.478579 -1.382910 0.865904 16 6 0 -3.968997 -0.908054 0.461438 17 6 0 -3.519371 -0.241677 -1.770109 18 6 0 2.652340 -0.968169 1.054879 19 6 0 -5.304114 -1.135594 0.170124 20 6 0 -4.850939 -0.455916 -2.113837 21 6 0 -3.122933 2.659241 1.391443 22 6 0 2.404347 -1.315439 2.360717 23 6 0 -5.722305 -0.899854 -1.131277 24 6 0 3.949159 -0.565487 0.491108 25 6 0 -2.666619 3.762960 -0.324963 26 6 0 5.113453 -0.519703 1.274027 27 6 0 4.034976 -0.215394 -0.865031 28 6 0 6.325586 -0.136984 0.724159 29 6 0 5.242157 0.168942 -1.426818 30 6 0 6.397462 0.210559 -0.633501 31 6 0 7.645504 0.605746 -1.205336 32 1 0 -1.526749 -2.011924 1.020657 33 1 0 -0.380781 1.026743 1.183401 34 1 0 -1.859948 0.400834 1.947997 35 1 0 -0.152253 -2.099680 -1.711247 36 1 0 -1.796766 -2.677404 -1.370572 37 1 0 -0.403630 -3.479071 -0.624236 38 1 0 -1.072800 1.246442 -1.314466 39 1 0 -2.815696 0.097120 -2.521988 40 1 0 -5.988985 -1.483993 0.933942 41 1 0 -5.210762 -0.284938 -3.122147 42 1 0 -3.536259 2.282173 2.316567 43 1 0 3.087456 -1.360551 3.196787 44 1 0 -2.681011 4.529528 -1.087718 45 1 0 5.079873 -0.785978 2.325171 46 1 0 3.137064 -0.249117 -1.471449 47 1 0 7.218666 -0.105760 1.339028 48 1 0 5.296481 0.437645 -2.476476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753217 4.678896 0.000000 4 O 4.610614 4.273448 6.297596 0.000000 5 N 5.075419 3.634323 6.201241 2.932807 0.000000 6 N 2.562361 5.336957 8.722238 3.130782 4.812559 7 N 5.930102 4.755991 6.548414 2.772396 1.351449 8 N 7.155957 5.002666 6.401416 4.786121 2.189792 9 N 9.352613 12.863462 15.806014 9.565714 11.113437 10 C 3.861229 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369705 2.392980 3.841130 12 C 3.672124 2.970090 6.386068 2.407791 1.449849 13 C 5.017567 2.372173 4.139056 2.420126 2.919244 14 C 3.916347 4.081284 6.380557 2.822981 5.029282 15 C 1.749924 4.146202 7.840102 3.023653 4.307094 16 C 5.229513 1.352089 3.591953 3.738444 3.484895 17 C 6.259358 3.616193 3.612967 2.746995 3.659823 18 C 2.537978 6.260722 9.980202 4.400956 5.660575 19 C 6.536788 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661056 21 C 5.958787 3.844343 6.111227 4.205505 1.342007 22 C 1.711966 6.009101 10.154420 5.140248 5.872867 23 C 7.497861 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641939 11.141430 5.201263 6.619942 25 C 7.072239 5.396381 6.623933 4.017220 2.090271 26 C 4.702262 8.717114 12.437611 6.550921 7.703127 27 C 4.977247 8.088734 11.096373 4.950345 6.757515 28 C 6.077374 9.996804 13.545229 7.479419 8.732903 29 C 6.294723 9.451907 12.319161 6.119376 7.907747 30 C 6.767011 10.332593 13.496809 7.298347 8.829228 31 C 8.191564 11.724171 14.757901 8.525138 10.069745 32 H 2.767123 2.330294 6.076759 3.305078 4.107623 33 H 3.270282 3.895953 7.443228 2.597011 2.072897 34 H 3.416088 2.314081 6.347149 3.356093 2.059650 35 H 4.385220 4.943762 6.933980 2.538187 5.198794 36 H 4.784487 3.887819 5.443683 3.110898 5.176054 37 H 3.821722 4.585057 7.064811 3.852006 5.940642 38 H 5.207875 4.606868 6.389994 0.977358 2.436844 39 H 6.469667 4.494334 4.497723 2.325242 3.851214 40 H 6.938357 2.570340 2.609920 5.841463 5.229210 41 H 8.360996 5.195092 2.599159 4.755766 5.453669 42 H 5.866383 3.475896 6.139643 4.881690 2.131596 43 H 2.446067 6.819535 11.113693 6.185817 6.699397 44 H 8.005371 6.397223 7.120126 4.610693 3.131567 45 H 4.432918 8.676865 12.666679 7.031670 7.907731 46 H 4.909958 7.485537 10.183951 4.052593 6.152563 47 H 6.775319 10.844850 14.532402 8.508125 9.612524 48 H 7.118627 9.940241 12.447205 6.291008 8.248395 6 7 8 9 10 6 N 0.000000 7 N 5.089757 0.000000 8 N 6.962293 2.254271 0.000000 9 N 7.613656 10.720067 12.707035 0.000000 10 C 3.236110 2.974498 4.501571 10.399926 0.000000 11 C 2.497268 4.452080 5.944639 10.054083 1.562109 12 C 3.588679 2.428991 3.609082 10.455292 1.547260 13 C 4.676350 3.424753 4.416835 11.842285 1.535094 14 C 3.025958 5.383631 7.030084 10.099360 2.553950 15 C 1.299056 4.887192 6.495508 8.873633 2.558866 16 C 5.525419 4.317838 4.703354 12.940515 2.577667 17 C 5.504853 3.703322 4.731746 12.237682 2.548779 18 C 1.377625 5.989773 7.754686 6.865810 4.444787 19 C 6.855856 5.240324 5.256027 14.237154 3.867889 20 C 6.839913 4.732893 5.278794 13.590716 3.844865 21 C 6.058789 2.198944 1.324499 12.298773 3.606750 22 C 2.315191 6.470881 7.940547 7.774517 4.816370 23 C 7.399911 5.388164 5.502557 14.509886 4.332982 24 C 2.454883 6.711285 8.606217 5.395748 5.557892 25 C 6.398716 1.323689 1.353553 11.755289 4.127486 26 C 3.746161 7.843358 9.620014 4.833160 6.829801 27 C 2.830904 6.581719 8.659782 4.833696 5.643382 28 C 4.880748 8.714194 10.557420 3.511202 7.934420 29 C 4.216563 7.593102 9.686632 3.511404 6.934825 30 C 5.074061 8.606679 10.592750 2.591969 7.985342 31 C 6.468611 9.742917 11.734359 1.163411 9.304329 32 H 3.329295 4.966596 6.102447 10.940509 2.143366 33 H 2.969586 2.734581 4.159820 9.483028 2.160987 34 H 4.073794 3.303558 3.919816 11.139312 2.194416 35 H 2.799440 5.293513 7.178722 9.319639 2.834082 36 H 4.064424 5.510551 6.986975 11.066634 2.768377 37 H 3.256820 6.387288 7.988642 10.134033 3.502403 38 H 3.793481 1.917583 4.052118 9.746463 1.934177 39 H 5.279790 3.545461 4.959684 11.539044 2.710647 40 H 7.586651 6.078346 5.814871 15.074828 4.730523 41 H 7.581830 5.306064 5.861911 14.000977 4.714302 42 H 6.412353 3.228129 2.153226 12.904691 4.016952 43 H 3.359316 7.332653 8.684127 7.746326 5.836288 44 H 7.099957 2.103223 2.150471 11.915374 4.961059 45 H 4.111233 8.212575 9.824462 5.633536 7.107026 46 H 2.449645 5.895657 8.055513 5.652301 4.884067 47 H 5.847288 9.635858 11.396572 3.494429 8.904195 48 H 4.844801 7.772505 9.929794 3.495001 7.274314 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906224 3.070554 0.000000 15 C 1.505916 2.910922 3.876381 2.488147 0.000000 16 C 3.157683 3.105508 1.395984 3.814839 4.491104 17 C 3.574818 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457491 5.915104 4.280831 2.221027 19 C 4.438875 4.407600 2.451923 4.834526 5.829650 20 C 4.749214 4.804648 2.442783 4.687746 6.175916 21 C 4.910041 2.533988 3.634467 6.129086 5.439308 22 C 3.914220 4.586003 6.197346 4.757942 2.438770 23 C 5.074129 5.089101 2.797995 5.178465 6.532461 24 C 4.942932 5.584266 7.054906 5.333704 3.585189 25 C 5.644457 3.479007 4.239413 6.575181 6.147391 26 C 6.174396 6.688622 8.337753 6.626541 4.732203 27 C 5.224117 5.879796 7.088043 5.358390 4.123977 28 C 7.366482 7.826623 9.445927 7.698518 5.979959 29 C 6.587028 7.145019 8.358294 6.633210 5.509673 30 C 7.549176 8.031762 9.460644 7.706561 6.310351 31 C 8.923595 9.356321 10.761255 9.011720 7.720726 32 H 1.094141 2.814855 2.634799 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150201 2.577933 34 H 2.768170 1.089816 2.828858 4.236816 3.133908 35 H 2.167550 4.191154 3.542748 1.090972 2.748347 36 H 2.172171 4.239805 2.696164 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718952 38 H 3.222967 2.410525 2.732879 3.787451 3.751571 39 H 3.767039 3.870681 2.131130 3.654322 4.951823 40 H 5.147834 5.092878 3.427757 5.607735 6.468712 41 H 5.633868 5.711214 3.427796 5.397231 7.034109 42 H 5.103305 2.873507 3.943817 6.408264 5.626383 43 H 4.947948 5.465527 7.199440 5.796879 3.498536 44 H 6.490811 4.462057 5.036967 7.289591 6.982591 45 H 6.362582 6.833676 8.594215 6.948808 4.863917 46 H 4.571322 5.317872 6.258456 4.576903 3.717021 47 H 8.305936 8.710387 10.422275 8.681984 6.876317 48 H 7.049435 7.600252 8.617982 6.949408 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648150 6.826300 0.000000 19 C 1.385344 2.783685 8.007246 0.000000 20 C 2.759401 1.391805 8.161027 2.425656 0.000000 21 C 3.782370 4.309049 6.828262 4.544221 4.997719 22 C 6.662787 7.301173 1.373794 8.015698 8.567356 23 C 2.368734 2.386257 8.655555 1.387120 1.386284 24 C 7.925618 7.810051 1.470282 9.276374 9.178206 25 C 4.912534 4.341976 7.251129 5.585457 5.076440 26 C 9.126994 9.158041 2.511219 10.493981 10.524770 27 C 8.142658 7.608417 2.482822 9.441235 8.976460 28 C 10.326762 10.156550 3.780605 11.685637 11.535625 29 C 9.464184 8.777860 3.762844 10.745970 10.135730 30 C 10.483972 9.991995 4.273870 11.806135 11.364951 31 C 11.830738 11.211223 5.702409 13.138370 12.574322 32 H 2.737851 3.859105 4.307597 3.969867 4.826639 33 H 4.140044 4.492533 3.632633 5.471895 5.749118 34 H 2.893290 4.121992 4.799227 4.169379 5.116497 35 H 4.550612 3.846183 4.098477 5.568724 4.994165 36 H 3.347454 3.009944 5.347788 4.129457 3.849081 37 H 4.527766 4.636980 4.296861 5.489776 5.580048 38 H 4.022889 2.899623 4.939126 5.077610 4.220349 39 H 3.352806 1.084095 6.620290 3.867723 2.148174 40 H 2.152978 3.867071 8.657552 1.083442 3.411898 41 H 3.843479 2.165798 8.929878 3.401673 1.084156 42 H 3.715684 4.803231 7.103192 4.406093 5.371591 43 H 7.581584 8.340989 2.220599 8.923550 9.593706 44 H 5.798800 4.892126 7.953617 6.368394 5.533186 45 H 9.239613 9.540156 2.745860 10.611015 10.882773 46 H 7.393669 6.663135 2.671015 8.644888 8.016459 47 H 11.250673 11.179922 4.655730 12.619308 12.558672 48 H 9.812815 8.870156 4.630147 11.038668 10.193139 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078190 8.854898 0.000000 24 C 7.824574 2.538564 9.812296 0.000000 25 C 2.091044 7.662748 5.632868 7.947952 0.000000 26 C 8.829356 3.025450 11.106019 1.403794 9.023718 27 C 8.036844 3.778160 9.784881 1.403226 7.812192 28 C 9.876166 4.409444 12.213775 2.425971 9.857482 29 C 9.171636 4.960038 11.020395 2.426864 8.756699 30 C 10.036651 5.219097 12.180704 2.803780 9.740242 31 C 11.265848 6.624003 13.452533 4.232337 10.820487 32 H 4.950260 4.211220 4.844606 5.688425 6.038153 33 H 3.198081 3.824766 6.131997 4.665067 3.871317 34 H 2.646750 4.615208 5.107986 6.066468 4.137748 35 H 6.410846 4.871563 5.727253 4.901601 6.527968 36 H 6.153635 5.781592 4.315879 6.398570 6.582418 37 H 7.009739 4.634218 5.932770 5.355346 7.593267 38 H 3.677089 5.671045 5.124260 5.635890 3.138827 39 H 4.687621 7.285944 3.372894 7.435123 4.276392 40 H 5.058651 8.515405 2.162745 9.990318 6.336677 41 H 5.779248 9.440000 2.145544 9.850810 5.539168 42 H 1.081145 6.945182 5.176072 8.214192 3.150664 43 H 7.614914 1.080595 9.826305 2.948789 8.471273 44 H 3.136799 8.480343 6.223307 8.509467 1.081494 45 H 8.945803 2.727642 11.342268 2.165853 9.366118 46 H 7.472767 4.044677 8.889747 2.147374 7.148001 47 H 10.704982 5.068021 13.198551 3.408811 10.744986 48 H 9.528002 5.902218 11.180882 3.410001 8.893688 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520931 8.394569 33 H 5.708443 5.023733 6.822062 6.258315 7.064834 34 H 7.066113 6.560716 8.293974 7.866578 8.653622 35 H 6.255865 4.668993 7.193454 5.858942 7.028336 36 H 7.707185 6.350297 8.764373 7.592844 8.719459 37 H 6.542130 5.514597 7.633483 6.769567 7.737461 38 H 6.934644 5.331823 7.797819 6.407208 7.572423 39 H 8.812582 7.055131 9.703365 8.132253 9.405399 40 H 11.149423 10.262818 12.389798 11.594996 12.599700 41 H 11.223674 9.517514 12.161549 10.599229 11.882329 42 H 9.151771 8.583938 10.278330 9.774419 10.567559 43 H 2.916967 4.325222 4.253998 5.325393 5.300531 44 H 9.582601 8.226078 10.304272 9.050209 10.063721 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384782 3.251650 0.000000 34 H 10.016942 2.606220 1.778850 0.000000 35 H 8.269238 3.059450 4.266818 4.749617 0.000000 36 H 9.998142 2.496747 4.716831 4.526857 1.776020 37 H 9.044997 2.473780 4.854939 4.877592 1.774120 38 H 8.742496 4.034330 2.601249 3.460971 3.493047 39 H 10.555992 4.319697 4.530222 4.581098 3.546429 40 H 13.958610 4.494194 6.149632 4.650787 6.437665 41 H 13.028855 5.806655 6.602042 6.115929 5.556297 42 H 11.842552 4.914955 3.580113 2.546625 6.846562 43 H 6.634819 5.143026 4.667073 5.398033 5.927126 44 H 11.047480 6.969086 4.766397 5.189974 7.122485 45 H 4.580812 6.844863 5.865862 7.050666 6.737479 46 H 4.596482 5.573978 4.588167 6.089760 3.781758 47 H 2.676233 8.956401 7.684946 9.113107 8.222551 48 H 2.676185 8.049025 6.780343 8.413787 6.059068 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990468 4.822310 0.000000 39 H 3.172060 4.712607 2.411790 0.000000 40 H 4.930488 6.132246 6.056358 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300606 42 H 6.420142 7.187045 4.508410 5.357730 4.702289 43 H 6.815459 5.592497 6.667499 8.347238 9.355077 44 H 7.266482 8.339000 3.662842 4.660633 7.154874 45 H 8.032693 6.783845 7.431895 9.306708 11.177761 46 H 5.499948 4.866917 4.470380 6.054656 9.518171 47 H 9.758755 8.563471 8.810102 10.753466 13.285544 48 H 7.825644 7.159799 6.524735 8.119448 11.945099 41 42 43 44 45 41 H 0.000000 42 H 6.242886 0.000000 43 H 10.485527 7.610376 0.000000 44 H 5.806687 4.167878 9.291137 0.000000 45 H 11.654247 9.146111 2.249350 10.006684 0.000000 46 H 8.509540 8.080206 4.798976 7.538746 4.298494 47 H 13.207001 11.060118 4.700284 11.197259 2.451451 48 H 10.551832 10.217282 6.348167 9.072625 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741422 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2526194343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3073 374. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000331 -0.000003172 -0.000002052 2 9 0.000000282 -0.000002306 -0.000000820 3 9 -0.000000217 0.000001423 -0.000000257 4 8 -0.000000213 0.000001545 0.000000667 5 7 -0.000000020 -0.000001014 0.000002992 6 7 -0.000000092 -0.000000302 -0.000001173 7 7 -0.000000138 0.000000299 0.000003853 8 7 -0.000000028 -0.000001147 0.000005228 9 7 -0.000000318 0.000002391 0.000000011 10 6 -0.000000063 0.000000075 0.000000047 11 6 0.000000199 -0.000000423 -0.000001600 12 6 0.000000133 -0.000001330 0.000001276 13 6 -0.000000117 0.000000392 0.000000059 14 6 -0.000000031 0.000001113 -0.000002826 15 6 0.000000307 -0.000000987 -0.000001828 16 6 0.000000235 -0.000000727 -0.000000506 17 6 -0.000000190 0.000002005 0.000000417 18 6 0.000000243 -0.000001164 -0.000001718 19 6 0.000000088 -0.000000481 -0.000000474 20 6 -0.000000237 0.000002383 0.000000203 21 6 0.000000135 -0.000001896 0.000003737 22 6 0.000000412 -0.000002787 -0.000001805 23 6 -0.000000156 0.000001077 -0.000000109 24 6 0.000000067 -0.000000437 -0.000001224 25 6 -0.000000312 0.000000368 0.000005111 26 6 0.000000167 -0.000001361 -0.000001276 27 6 -0.000000105 0.000001195 -0.000000648 28 6 0.000000149 -0.000000632 -0.000000983 29 6 -0.000000283 0.000001941 -0.000000428 30 6 -0.000000173 0.000001004 -0.000000532 31 6 -0.000000080 0.000001842 -0.000000309 32 1 0.000000241 -0.000001332 -0.000002154 33 1 0.000000113 -0.000001501 0.000001429 34 1 0.000000266 -0.000002489 0.000000869 35 1 -0.000000168 0.000002058 -0.000002438 36 1 -0.000000078 0.000001571 -0.000002921 37 1 0.000000063 0.000000719 -0.000004115 38 1 -0.000000238 0.000001505 0.000001788 39 1 -0.000000394 0.000002961 0.000000647 40 1 0.000000196 -0.000001448 -0.000000836 41 1 -0.000000453 0.000003581 0.000000520 42 1 0.000000232 -0.000003036 0.000003422 43 1 0.000000565 -0.000003809 -0.000001950 44 1 -0.000000353 0.000001188 0.000006084 45 1 0.000000361 -0.000002659 -0.000001567 46 1 -0.000000182 0.000001912 -0.000000641 47 1 0.000000218 -0.000001343 -0.000001062 48 1 -0.000000361 0.000003237 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000039 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= 2.09D-11 DEPred=-2.50D-12 R=-8.36D+00 Trust test=-8.36D+00 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.99278883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09965 0.90035 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 -0.00000 0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64954 0.00000 -0.00000 0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 -0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 0.00000 1.95681 A7 1.79363 0.00000 -0.00000 0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 0.00000 1.79182 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 0.00000 1.94263 A16 1.97257 0.00000 -0.00000 0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 -0.00000 0.00000 0.00000 1.92018 A19 1.89867 0.00000 0.00000 -0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 -0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 0.00000 1.94532 A26 1.90526 0.00000 -0.00000 0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 0.00000 2.10608 A29 2.02901 0.00000 -0.00000 0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 0.00000 -0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11038 0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 0.00000 0.00000 -0.00000 0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 0.00000 -0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 -0.00000 0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 0.00000 -0.00000 2.12778 D14 -2.06822 -0.00000 -0.00000 0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00001 0.00000 -0.00000 -0.01046 D16 -0.00372 0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 -0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 -0.00000 0.00000 0.03299 D20 -0.00835 0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 0.00000 -0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 -0.00001 0.00000 -0.00000 -0.92453 D31 1.24660 -0.00000 -0.00001 0.00000 -0.00000 1.24660 D32 -2.98884 -0.00000 -0.00001 0.00000 -0.00000 -2.98885 D33 -2.99463 -0.00000 -0.00001 0.00000 -0.00000 -2.99463 D34 -0.82350 -0.00000 -0.00001 0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00001 0.00000 -0.00000 1.22424 D36 1.17167 -0.00000 -0.00001 0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 -0.00001 0.00000 -0.00000 -2.94038 D38 -0.89264 -0.00000 -0.00001 0.00000 -0.00000 -0.89264 D39 1.15747 0.00000 0.00000 -0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 -0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 -0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 -0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 -0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 -0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 0.00000 -0.00000 1.12354 D51 -2.01309 -0.00000 -0.00000 0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 -0.00000 0.00000 -0.00000 -0.98932 D53 2.15723 -0.00000 -0.00000 0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 0.00000 -0.00000 -3.06324 D57 -1.07253 -0.00000 -0.00000 0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 -0.00000 0.00000 -0.00000 -1.02573 D63 1.92720 -0.00000 -0.00001 0.00001 -0.00001 1.92719 D64 -1.24573 -0.00000 -0.00001 0.00001 -0.00001 -1.24574 D65 -2.17265 -0.00000 -0.00001 0.00001 -0.00001 -2.17266 D66 0.93760 -0.00000 -0.00001 0.00001 -0.00001 0.93760 D67 -0.11051 -0.00000 -0.00001 0.00001 -0.00001 -0.11051 D68 2.99975 -0.00000 -0.00001 0.00001 -0.00001 2.99974 D69 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12051 -0.00000 -0.00000 -0.00001 -0.00001 -3.12052 D90 0.02140 -0.00000 -0.00000 -0.00001 -0.00001 0.02139 D91 0.01997 -0.00000 -0.00000 -0.00001 -0.00001 0.01995 D92 -3.12131 -0.00000 -0.00000 -0.00001 -0.00001 -3.12132 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 -0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D102 0.00199 -0.00000 -0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 -0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 -0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 -0.00000 0.00000 0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 -0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.613994D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751641 -1.713806 2.562422 2 9 0 -3.569246 -1.143953 1.731355 3 9 0 -7.010179 -1.112382 -1.438984 4 8 0 -0.873668 0.291258 -1.258025 5 7 0 -2.131454 2.040654 0.731684 6 7 0 1.550469 -1.017451 0.229471 7 7 0 -1.824185 2.743498 -0.380975 8 7 0 -3.485716 3.761330 0.752636 9 7 0 8.661926 0.927582 -1.670998 10 6 0 -1.561455 -0.209445 -0.138606 11 6 0 -0.886588 -1.561879 0.255932 12 6 0 -1.438692 0.801547 1.026228 13 6 0 -3.038262 -0.457416 -0.476342 14 6 0 -0.805196 -2.513051 -0.941184 15 6 0 0.478580 -1.382906 0.865903 16 6 0 -3.968997 -0.908057 0.461435 17 6 0 -3.519369 -0.241672 -1.770110 18 6 0 2.652342 -0.968164 1.054878 19 6 0 -5.304113 -1.135599 0.170119 20 6 0 -4.850936 -0.455913 -2.113840 21 6 0 -3.122942 2.659236 1.391449 22 6 0 2.404348 -1.315431 2.360717 23 6 0 -5.722303 -0.899855 -1.131282 24 6 0 3.949161 -0.565487 0.491106 25 6 0 -2.666627 3.762962 -0.324952 26 6 0 5.113452 -0.519689 1.274029 27 6 0 4.034982 -0.215412 -0.865037 28 6 0 6.325586 -0.136974 0.724160 29 6 0 5.242164 0.168919 -1.426825 30 6 0 6.397467 0.210549 -0.633504 31 6 0 7.645510 0.605732 -1.205341 32 1 0 -1.526747 -2.011923 1.020655 33 1 0 -0.380786 1.026746 1.183407 34 1 0 -1.859953 0.400831 1.948001 35 1 0 -0.152252 -2.099672 -1.711249 36 1 0 -1.796763 -2.677399 -1.370574 37 1 0 -0.403625 -3.479065 -0.624241 38 1 0 -1.072802 1.246449 -1.314459 39 1 0 -2.815694 0.097129 -2.521986 40 1 0 -5.988984 -1.484001 0.933934 41 1 0 -5.210759 -0.284933 -3.122149 42 1 0 -3.536269 2.282164 2.316572 43 1 0 3.087456 -1.360542 3.196787 44 1 0 -2.681020 4.529531 -1.087705 45 1 0 5.079868 -0.785948 2.325177 46 1 0 3.137072 -0.249145 -1.471458 47 1 0 7.218664 -0.105740 1.339032 48 1 0 5.296492 0.437608 -2.476487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753217 4.678896 0.000000 4 O 4.610610 4.273448 6.297596 0.000000 5 N 5.075413 3.634324 6.201241 2.932807 0.000000 6 N 2.562361 5.336959 8.722238 3.130783 4.812565 7 N 5.930095 4.755991 6.548414 2.772397 1.351449 8 N 7.155951 5.002666 6.401414 4.786121 2.189792 9 N 9.352613 12.863468 15.806016 9.565720 11.113454 10 C 3.861226 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369705 2.392980 3.841130 12 C 3.672119 2.970090 6.386068 2.407791 1.449849 13 C 5.017566 2.372173 4.139056 2.420126 2.919244 14 C 3.916349 4.081282 6.380555 2.822982 5.029282 15 C 1.749924 4.146203 7.840102 3.023652 4.307094 16 C 5.229513 1.352089 3.591953 3.738444 3.484895 17 C 6.259356 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260724 9.980203 4.400955 5.660578 19 C 6.536789 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661055 21 C 5.958781 3.844343 6.111225 4.205505 1.342007 22 C 1.711966 6.009103 10.154421 5.140245 5.872866 23 C 7.497862 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641942 11.141430 5.201264 6.619950 25 C 7.072233 5.396381 6.623932 4.017220 2.090271 26 C 4.702262 8.717115 12.437610 6.550919 7.703127 27 C 4.977247 8.088740 11.096375 4.950353 6.757536 28 C 6.077374 9.996807 13.545229 7.479418 8.732907 29 C 6.294724 9.451914 12.319163 6.119384 7.907769 30 C 6.767011 10.332598 13.496811 7.298351 8.829242 31 C 8.191564 11.724177 14.757903 8.525142 10.069761 32 H 2.767124 2.330293 6.076761 3.305078 4.107622 33 H 3.270275 3.895953 7.443228 2.597011 2.072897 34 H 3.416084 2.314082 6.347149 3.356093 2.059650 35 H 4.385222 4.943760 6.933977 2.538188 5.198794 36 H 4.784489 3.887816 5.443681 3.110900 5.176054 37 H 3.821727 4.585055 7.064810 3.852007 5.940642 38 H 5.207870 4.606868 6.389995 0.977358 2.436844 39 H 6.469666 4.494334 4.497723 2.325242 3.851214 40 H 6.938358 2.570340 2.609920 5.841463 5.229210 41 H 8.360995 5.195092 2.599159 4.755766 5.453669 42 H 5.866379 3.475895 6.139641 4.881690 2.131596 43 H 2.446067 6.819536 11.113693 6.185814 6.699395 44 H 8.005364 6.397223 7.120126 4.610693 3.131567 45 H 4.432917 8.676864 12.666677 7.031664 7.907722 46 H 4.909959 7.485545 10.183955 4.052607 6.152592 47 H 6.775319 10.844851 14.532401 8.508122 9.612523 48 H 7.118627 9.940250 12.447209 6.291020 8.248424 6 7 8 9 10 6 N 0.000000 7 N 5.089762 0.000000 8 N 6.962299 2.254271 0.000000 9 N 7.613656 10.720086 12.707058 0.000000 10 C 3.236113 2.974499 4.501571 10.399931 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588685 2.428991 3.609082 10.455304 1.547260 13 C 4.676351 3.424753 4.416834 11.842289 1.535094 14 C 3.025956 5.383631 7.030083 10.099356 2.553951 15 C 1.299056 4.887192 6.495509 8.873633 2.558866 16 C 5.525421 4.317838 4.703353 12.940520 2.577667 17 C 5.504853 3.703322 4.731744 12.237685 2.548779 18 C 1.377625 5.989775 7.754690 6.865810 4.444788 19 C 6.855857 5.240325 5.256026 14.237158 3.867889 20 C 6.839914 4.732893 5.278792 13.590718 3.844864 21 C 6.058794 2.198944 1.324499 12.298793 3.606749 22 C 2.315191 6.470878 7.940546 7.774517 4.816369 23 C 7.399912 5.388164 5.502555 14.509889 4.332982 24 C 2.454883 6.711292 8.606227 5.395748 5.557895 25 C 6.398721 1.323689 1.353553 11.755311 4.127486 26 C 3.746161 7.843357 9.620014 4.833160 6.829801 27 C 2.830905 6.581740 8.659806 4.833696 5.643390 28 C 4.880748 8.714197 10.557426 3.511202 7.934421 29 C 4.216564 7.593126 9.686659 3.511404 6.934833 30 C 5.074062 8.606693 10.592768 2.591969 7.985346 31 C 6.468612 9.742933 11.734380 1.163411 9.304335 32 H 3.329295 4.966596 6.102446 10.940509 2.143366 33 H 2.969592 2.734581 4.159820 9.483043 2.160987 34 H 4.073799 3.303558 3.919815 11.139324 2.194416 35 H 2.799438 5.293514 7.178722 9.319636 2.834082 36 H 4.064423 5.510552 6.986974 11.066631 2.768378 37 H 3.256816 6.387289 7.988641 10.134024 3.502403 38 H 3.793483 1.917583 4.052118 9.746472 1.934177 39 H 5.279790 3.545461 4.959682 11.539046 2.710647 40 H 7.586652 6.078346 5.814870 15.074832 4.730523 41 H 7.581829 5.306064 5.861909 14.000979 4.714302 42 H 6.412359 3.228129 2.153226 12.904711 4.016952 43 H 3.359316 7.332649 8.684125 7.746325 5.836287 44 H 7.099962 2.103223 2.150471 11.915397 4.961059 45 H 4.111233 8.212564 9.824452 5.633536 7.107022 46 H 2.449646 5.895688 8.055546 5.652301 4.884079 47 H 5.847289 9.635855 11.396572 3.494430 8.904194 48 H 4.844801 7.772538 9.929831 3.495001 7.274325 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070553 0.000000 15 C 1.505916 2.910923 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814837 4.491105 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457495 5.915105 4.280830 2.221027 19 C 4.438874 4.407600 2.451923 4.834524 5.829651 20 C 4.749214 4.804648 2.442783 4.687745 6.175916 21 C 4.910040 2.533988 3.634466 6.129085 5.439309 22 C 3.914219 4.586001 6.197345 4.757943 2.438770 23 C 5.074129 5.089101 2.797995 5.178463 6.532461 24 C 4.942932 5.584273 7.054907 5.333702 3.585189 25 C 5.644457 3.479007 4.239413 6.575181 6.147391 26 C 6.174396 6.688622 8.337753 6.626542 4.732203 27 C 5.224117 5.879813 7.088048 5.358383 4.123977 28 C 7.366482 7.826627 9.445927 7.698518 5.979959 29 C 6.587029 7.145035 8.358300 6.633203 5.509673 30 C 7.549176 8.031773 9.460647 7.706557 6.310352 31 C 8.923596 9.356333 10.761259 9.011716 7.720726 32 H 1.094141 2.814854 2.634800 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150202 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133910 35 H 2.167550 4.191155 3.542747 1.090972 2.748348 36 H 2.172171 4.239805 2.696163 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718952 38 H 3.222967 2.410525 2.732879 3.787452 3.751570 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147834 5.092878 3.427757 5.607733 6.468712 41 H 5.633869 5.711213 3.427796 5.397231 7.034109 42 H 5.103304 2.873507 3.943816 6.408262 5.626384 43 H 4.947948 5.465526 7.199440 5.796881 3.498535 44 H 6.490811 4.462057 5.036966 7.289592 6.982591 45 H 6.362582 6.833669 8.594212 6.948812 4.863917 46 H 4.571323 5.317895 6.258465 4.576892 3.717022 47 H 8.305936 8.710387 10.422274 8.681986 6.876317 48 H 7.049436 7.600274 8.617991 6.949399 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648151 6.826299 0.000000 19 C 1.385344 2.783685 8.007247 0.000000 20 C 2.759401 1.391805 8.161027 2.425656 0.000000 21 C 3.782369 4.309047 6.828266 4.544220 4.997716 22 C 6.662788 7.301172 1.373794 8.015699 8.567355 23 C 2.368734 2.386257 8.655556 1.387120 1.386284 24 C 7.925621 7.810051 1.470282 9.276376 9.178206 25 C 4.912533 4.341975 7.251132 5.585457 5.076438 26 C 9.126994 9.158039 2.511219 10.493981 10.524769 27 C 8.142663 7.608421 2.482822 9.441239 8.976463 28 C 10.326763 10.156549 3.780605 11.685638 11.535624 29 C 9.464190 8.777864 3.762844 10.745975 10.135733 30 C 10.483975 9.991997 4.273870 11.806138 11.364952 31 C 11.830742 11.211226 5.702409 13.138374 12.574324 32 H 2.737852 3.859106 4.307596 3.969868 4.826641 33 H 4.140044 4.492533 3.632637 5.471896 5.749118 34 H 2.893291 4.121992 4.799231 4.169379 5.116497 35 H 4.550610 3.846181 4.098477 5.568722 4.994163 36 H 3.347451 3.009944 5.347788 4.129454 3.849081 37 H 4.527764 4.636980 4.296859 5.489774 5.580048 38 H 4.022890 2.899623 4.939126 5.077610 4.220349 39 H 3.352806 1.084095 6.620289 3.867723 2.148174 40 H 2.152978 3.867071 8.657553 1.083442 3.411898 41 H 3.843479 2.165798 8.929877 3.401673 1.084156 42 H 3.715682 4.803229 7.103197 4.406091 5.371588 43 H 7.581584 8.340987 2.220599 8.923551 9.593705 44 H 5.798800 4.892125 7.953620 6.368394 5.533185 45 H 9.239611 9.540152 2.745860 10.611014 10.882770 46 H 7.393677 6.663142 2.671016 8.644894 8.016464 47 H 11.250673 11.179920 4.655730 12.619308 12.558670 48 H 9.812822 8.870163 4.630147 11.038674 10.193144 21 22 23 24 25 21 C 0.000000 22 C 6.876655 0.000000 23 C 5.078188 8.854898 0.000000 24 C 7.824583 2.538564 9.812297 0.000000 25 C 2.091044 7.662746 5.632867 7.947960 0.000000 26 C 8.829357 3.025449 11.106019 1.403794 9.023717 27 C 8.036866 3.778161 9.784885 1.403226 7.812216 28 C 9.876171 4.409443 12.213775 2.425971 9.857487 29 C 9.171661 4.960038 11.020398 2.426864 8.756726 30 C 10.036667 5.219097 12.180706 2.803780 9.740259 31 C 11.265867 6.624003 13.452535 4.232337 10.820506 32 H 4.950259 4.211220 4.844608 5.688424 6.038152 33 H 3.198082 3.824764 6.131997 4.665075 3.871317 34 H 2.646750 4.615208 5.107986 6.066475 4.137748 35 H 6.410846 4.871564 5.727251 4.901599 6.527969 36 H 6.153633 5.781593 4.315876 6.398568 6.582419 37 H 7.009738 4.634220 5.932769 5.355342 7.593267 38 H 3.677089 5.671042 5.124260 5.635893 3.138828 39 H 4.687620 7.285942 3.372894 7.435123 4.276390 40 H 5.058650 8.515406 2.162745 9.990320 6.336677 41 H 5.779246 9.439999 2.145544 9.850810 5.539167 42 H 1.081145 6.945183 5.176069 8.214201 3.150664 43 H 7.614913 1.080595 9.826305 2.948789 8.471269 44 H 3.136799 8.480340 6.223306 8.509475 1.081494 45 H 8.945794 2.727641 11.342266 2.165853 9.366107 46 H 7.472797 4.044677 8.889751 2.147374 7.148035 47 H 10.704983 5.068021 13.198550 3.408811 10.744984 48 H 9.528034 5.902219 11.180887 3.410001 8.893725 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520931 8.394569 33 H 5.708444 5.023752 6.822066 6.258335 7.064846 34 H 7.066114 6.560731 8.293978 7.866594 8.653632 35 H 6.255866 4.668986 7.193454 5.858935 7.028333 36 H 7.707186 6.350291 8.764373 7.592838 8.719456 37 H 6.542131 5.514585 7.633482 6.769555 7.737454 38 H 6.934642 5.331836 7.797819 6.407222 7.572430 39 H 8.812579 7.055135 9.703364 8.132258 9.405401 40 H 11.149424 10.262822 12.389800 11.595000 12.599704 41 H 11.223672 9.517516 12.161548 10.599231 11.882329 42 H 9.151773 8.583960 10.278336 9.774442 10.567575 43 H 2.916967 4.325222 4.253997 5.325393 5.300531 44 H 9.582600 8.226102 10.304275 9.050237 10.063738 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384796 3.251650 0.000000 34 H 10.016954 2.606219 1.778850 0.000000 35 H 8.269234 3.059450 4.266819 4.749617 0.000000 36 H 9.998138 2.496746 4.716832 4.526857 1.776020 37 H 9.044988 2.473780 4.854940 4.877592 1.774120 38 H 8.742505 4.034330 2.601248 3.460971 3.493047 39 H 10.555994 4.319698 4.530221 4.581098 3.546428 40 H 13.958614 4.494194 6.149632 4.650787 6.437662 41 H 13.028856 5.806657 6.602042 6.115929 5.556295 42 H 11.842570 4.914953 3.580113 2.546624 6.846561 43 H 6.634819 5.143026 4.667070 5.398032 5.927127 44 H 11.047500 6.969086 4.766397 5.189974 7.122486 45 H 4.580812 6.844864 5.865854 7.050661 6.737483 46 H 4.596481 5.573977 4.588195 6.089780 3.781746 47 H 2.676233 8.956401 7.684946 9.113108 8.222553 48 H 2.676185 8.049024 6.780368 8.413807 6.059058 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990470 4.822311 0.000000 39 H 3.172062 4.712608 2.411790 0.000000 40 H 4.930484 6.132244 6.056359 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300606 42 H 6.420140 7.187044 4.508410 5.357728 4.702287 43 H 6.815460 5.592499 6.667495 8.347236 9.355079 44 H 7.266482 8.339001 3.662842 4.660632 7.154874 45 H 8.032697 6.783852 7.431887 9.306703 11.177761 46 H 5.499939 4.866898 4.470402 6.054663 9.518177 47 H 9.758756 8.563472 8.810099 10.753463 13.285544 48 H 7.825636 7.159782 6.524756 8.119455 11.945105 41 42 43 44 45 41 H 0.000000 42 H 6.242883 0.000000 43 H 10.485526 7.610375 0.000000 44 H 5.806686 4.167878 9.291133 0.000000 45 H 11.654243 9.146104 2.249349 10.006672 0.000000 46 H 8.509544 8.080234 4.798976 7.538781 4.298494 47 H 13.206998 11.060120 4.700283 11.197256 2.451451 48 H 10.551836 10.217312 6.348167 9.072665 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741424 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2524217493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1455. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2408 904. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000405 -0.000003161 -0.000002068 2 9 0.000000294 -0.000002305 -0.000000797 3 9 -0.000000189 0.000001432 -0.000000244 4 8 -0.000000207 0.000001526 0.000000635 5 7 -0.000000004 -0.000001008 0.000002954 6 7 0.000000000 -0.000000247 -0.000001288 7 7 -0.000000181 0.000000325 0.000003807 8 7 -0.000000041 -0.000001123 0.000005252 9 7 -0.000000284 0.000002412 -0.000000003 10 6 -0.000000041 0.000000084 0.000000060 11 6 0.000000160 -0.000000408 -0.000001657 12 6 0.000000113 -0.000001337 0.000001295 13 6 -0.000000080 0.000000401 0.000000049 14 6 -0.000000031 0.000001108 -0.000002837 15 6 0.000000225 -0.000001035 -0.000001722 16 6 0.000000181 -0.000000745 -0.000000470 17 6 -0.000000227 0.000001998 0.000000364 18 6 0.000000236 -0.000001192 -0.000001558 19 6 0.000000071 -0.000000471 -0.000000500 20 6 -0.000000252 0.000002371 0.000000230 21 6 0.000000116 -0.000001883 0.000003783 22 6 0.000000388 -0.000002807 -0.000001834 23 6 -0.000000146 0.000001090 -0.000000122 24 6 0.000000074 -0.000000444 -0.000001205 25 6 -0.000000244 0.000000301 0.000005101 26 6 0.000000201 -0.000001367 -0.000001267 27 6 -0.000000098 0.000001209 -0.000000693 28 6 0.000000148 -0.000000622 -0.000001040 29 6 -0.000000210 0.000001964 -0.000000406 30 6 -0.000000118 0.000001031 -0.000000548 31 6 -0.000000228 0.000001788 -0.000000242 32 1 0.000000232 -0.000001338 -0.000002139 33 1 0.000000124 -0.000001502 0.000001429 34 1 0.000000265 -0.000002496 0.000000874 35 1 -0.000000163 0.000002064 -0.000002438 36 1 -0.000000083 0.000001575 -0.000002918 37 1 0.000000064 0.000000717 -0.000004105 38 1 -0.000000241 0.000001515 0.000001797 39 1 -0.000000383 0.000002950 0.000000643 40 1 0.000000198 -0.000001438 -0.000000834 41 1 -0.000000446 0.000003578 0.000000522 42 1 0.000000236 -0.000003032 0.000003433 43 1 0.000000540 -0.000003814 -0.000001988 44 1 -0.000000361 0.000001189 0.000006080 45 1 0.000000363 -0.000002677 -0.000001579 46 1 -0.000000200 0.000001926 -0.000000643 47 1 0.000000203 -0.000001359 -0.000001066 48 1 -0.000000379 0.000003255 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000018 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= 1.64D-11 DEPred=-5.61D-12 R=-2.92D+00 Trust test=-2.92D+00 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-5.32308811D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59423 0.40577 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 -0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 -0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 -0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63013 0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 0.00000 -0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 -0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 -0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 -0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 -0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94532 0.00000 -0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 0.00000 0.00000 1.90527 A27 2.14809 -0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 -0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 -0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 0.00000 2.07776 A47 2.20549 -0.00000 0.00000 -0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 0.00000 -0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 -0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 -0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 -0.00000 0.00000 0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 -0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 0.00000 -0.00001 -0.00001 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00001 -0.00001 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00001 -0.00001 -0.01047 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 -0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 -0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24659 D32 -2.98885 -0.00000 0.00000 -0.00001 -0.00001 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00001 -0.00001 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82351 D35 1.22424 0.00000 0.00000 -0.00001 -0.00001 1.22423 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00001 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89264 0.00000 0.00000 -0.00001 -0.00001 -0.89265 D39 1.15748 0.00000 -0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 -0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 0.00000 0.00000 1.13004 D48 -3.09943 0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 0.00000 0.00000 -0.00001 -0.00001 1.92718 D64 -1.24574 -0.00000 0.00000 -0.00001 -0.00001 -1.24575 D65 -2.17266 0.00000 0.00000 -0.00001 -0.00001 -2.17267 D66 0.93760 -0.00000 0.00000 -0.00001 -0.00001 0.93759 D67 -0.11051 0.00000 0.00000 -0.00001 -0.00001 -0.11052 D68 2.99974 -0.00000 0.00000 -0.00001 -0.00001 2.99973 D69 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 0.00000 -0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12052 0.00000 0.00000 0.00001 0.00001 -3.12051 D90 0.02139 0.00000 0.00000 0.00001 0.00001 0.02140 D91 0.01995 0.00000 0.00000 0.00001 0.00001 0.01997 D92 -3.12132 0.00000 0.00000 0.00001 0.00001 -3.12131 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 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 0.000018 0.000004 NO Predicted change in Energy=-5.127217D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713774 2.562432 2 9 0 -3.569250 -1.143962 1.731349 3 9 0 -7.010168 -1.112400 -1.439007 4 8 0 -0.873666 0.291274 -1.258012 5 7 0 -2.131473 2.040657 0.731695 6 7 0 1.550473 -1.017443 0.229474 7 7 0 -1.824200 2.743508 -0.380959 8 7 0 -3.485748 3.761322 0.752642 9 7 0 8.661939 0.927538 -1.671016 10 6 0 -1.561457 -0.209436 -0.138599 11 6 0 -0.886585 -1.561868 0.255939 12 6 0 -1.438704 0.801554 1.026238 13 6 0 -3.038260 -0.457414 -0.476343 14 6 0 -0.805189 -2.513040 -0.941177 15 6 0 0.478584 -1.382890 0.865909 16 6 0 -3.968997 -0.908064 0.461428 17 6 0 -3.519363 -0.241668 -1.770112 18 6 0 2.652346 -0.968152 1.054880 19 6 0 -5.304111 -1.135613 0.170104 20 6 0 -4.850927 -0.455915 -2.113849 21 6 0 -3.122970 2.659229 1.391454 22 6 0 2.404350 -1.315403 2.360723 23 6 0 -5.722296 -0.899867 -1.131298 24 6 0 3.949167 -0.565485 0.491104 25 6 0 -2.666651 3.762964 -0.324940 26 6 0 5.113462 -0.519700 1.274022 27 6 0 4.034987 -0.215411 -0.865039 28 6 0 6.325597 -0.136996 0.724149 29 6 0 5.242171 0.168909 -1.426832 30 6 0 6.397476 0.210528 -0.633515 31 6 0 7.645521 0.605698 -1.205356 32 1 0 -1.526742 -2.011914 1.020662 33 1 0 -0.380800 1.026758 1.183423 34 1 0 -1.859967 0.400833 1.948008 35 1 0 -0.152248 -2.099657 -1.711243 36 1 0 -1.796756 -2.677393 -1.370566 37 1 0 -0.403613 -3.479051 -0.624234 38 1 0 -1.072805 1.246464 -1.314445 39 1 0 -2.815686 0.097141 -2.521984 40 1 0 -5.988983 -1.484022 0.933916 41 1 0 -5.210745 -0.284933 -3.122160 42 1 0 -3.536302 2.282150 2.316572 43 1 0 3.087458 -1.360506 3.196794 44 1 0 -2.681044 4.529536 -1.087690 45 1 0 5.079879 -0.785960 2.325170 46 1 0 3.137075 -0.249136 -1.471457 47 1 0 7.218678 -0.105771 1.339018 48 1 0 5.296497 0.437597 -2.476494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753221 4.678896 0.000000 4 O 4.610601 4.273448 6.297597 0.000000 5 N 5.075402 3.634324 6.201241 2.932806 0.000000 6 N 2.562361 5.336965 8.722237 3.130783 4.812580 7 N 5.930082 4.755993 6.548416 2.772397 1.351449 8 N 7.155941 5.002664 6.401408 4.786119 2.189792 9 N 9.352614 12.863483 15.806015 9.565728 11.113495 10 C 3.861221 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392980 3.841130 12 C 3.672109 2.970091 6.386068 2.407791 1.449849 13 C 5.017565 2.372172 4.139056 2.420126 2.919243 14 C 3.916354 4.081275 6.380548 2.822986 5.029283 15 C 1.749924 4.146207 7.840103 3.023648 4.307097 16 C 5.229515 1.352089 3.591953 3.738444 3.484895 17 C 6.259355 3.616193 3.612967 2.746996 3.659820 18 C 2.537978 6.260733 9.980204 4.400953 5.660592 19 C 6.536793 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958773 3.844341 6.111219 4.205503 1.342007 22 C 1.711966 6.009110 10.154424 5.140238 5.872867 23 C 7.497864 3.590255 1.341071 4.994406 5.001143 24 C 3.979086 7.641953 11.141431 5.201266 6.619973 25 C 7.072220 5.396381 6.623931 4.017220 2.090271 26 C 4.702262 8.717129 12.437613 6.550922 7.703156 27 C 4.977247 8.088749 11.096372 4.950356 6.757561 28 C 6.077374 9.996822 13.545232 7.479423 8.732941 29 C 6.294724 9.451924 12.319160 6.119390 7.907800 30 C 6.767011 10.332611 13.496810 7.298358 8.829277 31 C 8.191564 11.724190 14.757903 8.525150 10.069800 32 H 2.767125 2.330292 6.076764 3.305078 4.107619 33 H 3.270261 3.895954 7.443229 2.597010 2.072897 34 H 3.416077 2.314083 6.347150 3.356093 2.059650 35 H 4.385228 4.943753 6.933964 2.538191 5.198796 36 H 4.784493 3.887804 5.443671 3.110908 5.176054 37 H 3.821735 4.585049 7.064805 3.852009 5.940642 38 H 5.207859 4.606869 6.389996 0.977358 2.436844 39 H 6.469662 4.494334 4.497723 2.325243 3.851211 40 H 6.938364 2.570340 2.609920 5.841463 5.229211 41 H 8.360995 5.195092 2.599159 4.755767 5.453667 42 H 5.866373 3.475891 6.139633 4.881687 2.131596 43 H 2.446067 6.819545 11.113697 6.185805 6.699393 44 H 8.005351 6.397224 7.120125 4.610693 3.131567 45 H 4.432917 8.676879 12.666682 7.031666 7.907751 46 H 4.909960 7.485551 10.183949 4.052609 6.152611 47 H 6.775319 10.844868 14.532405 8.508128 9.612560 48 H 7.118627 9.940259 12.447204 6.291027 8.248455 6 7 8 9 10 6 N 0.000000 7 N 5.089774 0.000000 8 N 6.962314 2.254271 0.000000 9 N 7.613657 10.720126 12.707114 0.000000 10 C 3.236117 2.974500 4.501569 10.399943 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588699 2.428991 3.609082 10.455336 1.547260 13 C 4.676353 3.424754 4.416829 11.842297 1.535094 14 C 3.025951 5.383634 7.030081 10.099344 2.553951 15 C 1.299056 4.887193 6.495511 8.873633 2.558866 16 C 5.525424 4.317840 4.703349 12.940529 2.577666 17 C 5.504853 3.703322 4.731738 12.237686 2.548779 18 C 1.377625 5.989784 7.754706 6.865811 4.444792 19 C 6.855859 5.240327 5.256021 14.237164 3.867889 20 C 6.839912 4.732894 5.278784 13.590717 3.844864 21 C 6.058811 2.198944 1.324499 12.298844 3.606747 22 C 2.315191 6.470875 7.940549 7.774517 4.816367 23 C 7.399911 5.388166 5.502550 14.509890 4.332982 24 C 2.454883 6.711311 8.606255 5.395748 5.557902 25 C 6.398734 1.323689 1.353553 11.755361 4.127486 26 C 3.746161 7.843382 9.620051 4.833160 6.829809 27 C 2.830905 6.581763 8.659836 4.833696 5.643397 28 C 4.880749 8.714228 10.557471 3.511202 7.934431 29 C 4.216564 7.593155 9.686697 3.511404 6.934842 30 C 5.074062 8.606726 10.592813 2.591969 7.985357 31 C 6.468612 9.742971 11.734431 1.163411 9.304346 32 H 3.329294 4.966595 6.102442 10.940508 2.143366 33 H 2.969612 2.734580 4.159821 9.483080 2.160987 34 H 4.073814 3.303558 3.919815 11.139356 2.194416 35 H 2.799433 5.293517 7.178720 9.319625 2.834081 36 H 4.064419 5.510557 6.986970 11.066621 2.768379 37 H 3.256805 6.387291 7.988639 10.134002 3.502404 38 H 3.793487 1.917585 4.052117 9.746491 1.934177 39 H 5.279788 3.545460 4.959675 11.539046 2.710647 40 H 7.586654 6.078348 5.814867 15.074840 4.730523 41 H 7.581826 5.306064 5.861901 14.000974 4.714302 42 H 6.412376 3.228129 2.153226 12.904763 4.016949 43 H 3.359316 7.332642 8.684126 7.746325 5.836284 44 H 7.099974 2.103223 2.150471 11.915449 4.961059 45 H 4.111233 8.212587 9.824489 5.633536 7.107030 46 H 2.449647 5.895706 8.055568 5.652301 4.884085 47 H 5.847289 9.635889 11.396621 3.494429 8.904205 48 H 4.844802 7.772568 9.929869 3.495001 7.274334 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531156 3.906225 3.070549 0.000000 15 C 1.505915 2.910926 3.876382 2.488147 0.000000 16 C 3.157681 3.105508 1.395984 3.814830 4.491107 17 C 3.574819 3.638272 1.397084 3.634969 4.922862 18 C 3.676253 4.457507 5.915107 4.280827 2.221027 19 C 4.438874 4.407601 2.451923 4.834516 5.829652 20 C 4.749214 4.804648 2.442783 4.687741 6.175915 21 C 4.910039 2.533987 3.634461 6.129082 5.439312 22 C 3.914219 4.586003 6.197346 4.757943 2.438770 23 C 5.074128 5.089101 2.797996 5.178456 6.532462 24 C 4.942932 5.584293 7.054911 5.333695 3.585189 25 C 5.644457 3.479006 4.239411 6.575182 6.147392 26 C 6.174396 6.688646 8.337759 6.626533 4.732203 27 C 5.224117 5.879834 7.088051 5.358376 4.123977 28 C 7.366482 7.826654 9.445934 7.698508 5.979960 29 C 6.587029 7.145060 8.358304 6.633195 5.509673 30 C 7.549176 8.031800 9.460654 7.706547 6.310352 31 C 8.923595 9.356363 10.761266 9.011705 7.720726 32 H 1.094141 2.814851 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150205 2.577937 34 H 2.768170 1.089816 2.828858 4.236815 3.133915 35 H 2.167550 4.191157 3.542740 1.090972 2.748348 36 H 2.172171 4.239804 2.696159 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718950 38 H 3.222967 2.410524 2.732880 3.787455 3.751567 39 H 3.767041 3.870679 2.131130 3.654325 4.951820 40 H 5.147833 5.092879 3.427757 5.607724 6.468715 41 H 5.633869 5.711213 3.427796 5.397228 7.034107 42 H 5.103302 2.873507 3.943809 6.408257 5.626388 43 H 4.947948 5.465525 7.199440 5.796882 3.498535 44 H 6.490811 4.462057 5.036966 7.289594 6.982591 45 H 6.362581 6.833692 8.594219 6.948803 4.863917 46 H 4.571323 5.317912 6.258466 4.576888 3.717022 47 H 8.305935 8.710415 10.422282 8.681975 6.876317 48 H 7.049436 7.600298 8.617994 6.949391 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648156 6.826298 0.000000 19 C 1.385344 2.783685 8.007251 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782365 4.309041 6.828283 4.544216 4.997710 22 C 6.662792 7.301170 1.373794 8.015704 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925627 7.810051 1.470282 9.276381 9.178205 25 C 4.912533 4.341972 7.251144 5.585456 5.076435 26 C 9.127003 9.158041 2.511219 10.493989 10.524770 27 C 8.142668 7.608419 2.482822 9.441241 8.976460 28 C 10.326773 10.156551 3.780605 11.685646 11.535625 29 C 9.464196 8.777863 3.762843 10.745977 10.135730 30 C 10.483983 9.991998 4.273870 11.806144 11.364951 31 C 11.830751 11.211227 5.702409 13.138380 12.574323 32 H 2.737853 3.859110 4.307596 3.969870 4.826645 33 H 4.140044 4.492532 3.632653 5.471896 5.749117 34 H 2.893292 4.121992 4.799246 4.169380 5.116497 35 H 4.550601 3.846174 4.098474 5.568711 4.994153 36 H 3.347441 3.009945 5.347785 4.129442 3.849077 37 H 4.527759 4.636980 4.296851 5.489769 5.580046 38 H 4.022890 2.899623 4.939127 5.077611 4.220349 39 H 3.352806 1.084095 6.620286 3.867722 2.148173 40 H 2.152978 3.867071 8.657559 1.083442 3.411898 41 H 3.843479 2.165798 8.929874 3.401673 1.084156 42 H 3.715676 4.803221 7.103217 4.406084 5.371580 43 H 7.581589 8.340985 2.220599 8.923556 9.593705 44 H 5.798800 4.892123 7.953630 6.368394 5.533183 45 H 9.239621 9.540154 2.745860 10.611023 10.882772 46 H 7.393679 6.663138 2.671016 8.644893 8.016458 47 H 11.250685 11.179923 4.655730 12.619317 12.558672 48 H 9.812826 8.870161 4.630147 11.038675 10.193139 21 22 23 24 25 21 C 0.000000 22 C 6.876660 0.000000 23 C 5.078182 8.854900 0.000000 24 C 7.824611 2.538564 9.812298 0.000000 25 C 2.091044 7.662744 5.632865 7.947984 0.000000 26 C 8.829393 3.025449 11.106022 1.403795 9.023748 27 C 8.036894 3.778160 9.784883 1.403225 7.812242 28 C 9.876214 4.409444 12.213779 2.425971 9.857525 29 C 9.171696 4.960038 11.020397 2.426864 8.756761 30 C 10.036710 5.219097 12.180708 2.803780 9.740299 31 C 11.265914 6.624003 13.452537 4.232337 10.820552 32 H 4.950254 4.211220 4.844611 5.688424 6.038150 33 H 3.198083 3.824764 6.131997 4.665101 3.871317 34 H 2.646750 4.615214 5.107987 6.066497 4.137748 35 H 6.410844 4.871566 5.727239 4.901594 6.527970 36 H 6.153628 5.781594 4.315868 6.398562 6.582420 37 H 7.009736 4.634220 5.932765 5.355328 7.593267 38 H 3.677088 5.671034 5.124261 5.635900 3.138828 39 H 4.687613 7.285937 3.372894 7.435120 4.276386 40 H 5.058646 8.515413 2.162745 9.990326 6.336677 41 H 5.779239 9.439997 2.145544 9.850806 5.539163 42 H 1.081145 6.945192 5.176061 8.214232 3.150664 43 H 7.614916 1.080595 9.826308 2.948789 8.471265 44 H 3.136799 8.480336 6.223306 8.509497 1.081494 45 H 8.945831 2.727641 11.342272 2.165852 9.366137 46 H 7.472818 4.044677 8.889747 2.147374 7.148054 47 H 10.705030 5.068021 13.198555 3.408812 10.745026 48 H 9.528069 5.902218 11.180884 3.410001 8.893760 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141344 8.078519 7.520930 8.394568 33 H 5.708472 5.023779 6.822098 6.258366 7.064880 34 H 7.066141 6.560752 8.294007 7.866619 8.653661 35 H 6.255859 4.668980 7.193445 5.858928 7.028324 36 H 7.707178 6.350286 8.764364 7.592831 8.719448 37 H 6.542113 5.514571 7.633462 6.769538 7.737434 38 H 6.934651 5.331846 7.797832 6.407236 7.572445 39 H 8.812578 7.055131 9.703364 8.132255 9.405399 40 H 11.149433 10.262825 12.389809 11.595004 12.599710 41 H 11.223670 9.517509 12.161545 10.599224 11.882325 42 H 9.151813 8.583989 10.278382 9.774479 10.567619 43 H 2.916967 4.325221 4.253997 5.325393 5.300531 44 H 9.582629 8.226127 10.304313 9.050272 10.063779 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384831 3.251646 0.000000 34 H 10.016984 2.606215 1.778850 0.000000 35 H 8.269225 3.059450 4.266826 4.749618 0.000000 36 H 9.998129 2.496746 4.716834 4.526853 1.776020 37 H 9.044967 2.473781 4.854942 4.877591 1.774120 38 H 8.742522 4.034329 2.601247 3.460971 3.493050 39 H 10.555994 4.319702 4.530221 4.581098 3.546424 40 H 13.958621 4.494195 6.149633 4.650788 6.437651 41 H 13.028851 5.806661 6.602041 6.115929 5.556285 42 H 11.842619 4.914947 3.580115 2.546624 6.846558 43 H 6.634818 5.143027 4.667066 5.398036 5.927130 44 H 11.047547 6.969084 4.766396 5.189974 7.122488 45 H 4.580813 6.844862 5.865880 7.050687 6.737476 46 H 4.596481 5.573977 4.588218 6.089797 3.781742 47 H 2.676233 8.956400 7.684979 9.113139 8.222544 48 H 2.676185 8.049024 6.780399 8.413830 6.059050 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990477 4.822313 0.000000 39 H 3.172069 4.712611 2.411790 0.000000 40 H 4.930470 6.132237 6.056360 4.951074 0.000000 41 H 4.521866 6.288922 4.768182 2.498499 4.300607 42 H 6.420130 7.187039 4.508409 5.357721 4.702280 43 H 6.815461 5.592501 6.667485 8.347231 9.355087 44 H 7.266486 8.339002 3.662842 4.660628 7.154875 45 H 8.032689 6.783834 7.431895 9.306703 11.177772 46 H 5.499936 4.866888 4.470409 6.054657 9.518177 47 H 9.758747 8.563451 8.810113 10.753463 13.285556 48 H 7.825630 7.159766 6.524770 8.119452 11.945106 41 42 43 44 45 41 H 0.000000 42 H 6.242874 0.000000 43 H 10.485524 7.610383 0.000000 44 H 5.806683 4.167878 9.291126 0.000000 45 H 11.654243 9.146144 2.249349 10.006700 0.000000 46 H 8.509536 8.080255 4.798976 7.538799 4.298493 47 H 13.206997 11.060170 4.700284 11.197298 2.451451 48 H 10.551828 10.217347 6.348166 9.072701 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741427 0.0622862 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2519644193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 5.64D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000454 -0.000003132 -0.000002150 2 9 0.000000298 -0.000002310 -0.000000784 3 9 -0.000000155 0.000001428 -0.000000221 4 8 -0.000000179 0.000001419 0.000000544 5 7 0.000000019 -0.000001080 0.000002954 6 7 0.000000140 -0.000000269 -0.000001390 7 7 -0.000000171 0.000000363 0.000003683 8 7 -0.000000056 -0.000001089 0.000005205 9 7 -0.000000302 0.000002417 -0.000000001 10 6 0.000000012 0.000000059 0.000000123 11 6 0.000000040 -0.000000333 -0.000001652 12 6 0.000000100 -0.000001345 0.000001325 13 6 -0.000000058 0.000000453 -0.000000083 14 6 -0.000000020 0.000001085 -0.000002883 15 6 0.000000212 -0.000001084 -0.000001615 16 6 0.000000047 -0.000000789 -0.000000326 17 6 -0.000000249 0.000001976 0.000000322 18 6 0.000000109 -0.000001173 -0.000001442 19 6 0.000000114 -0.000000468 -0.000000477 20 6 -0.000000329 0.000002348 0.000000279 21 6 0.000000088 -0.000001842 0.000003870 22 6 0.000000461 -0.000002849 -0.000001861 23 6 -0.000000100 0.000001152 -0.000000219 24 6 0.000000122 -0.000000467 -0.000001093 25 6 -0.000000238 0.000000270 0.000005197 26 6 0.000000154 -0.000001377 -0.000001264 27 6 -0.000000143 0.000001223 -0.000000763 28 6 0.000000073 -0.000000661 -0.000000816 29 6 -0.000000288 0.000001949 -0.000000505 30 6 -0.000000142 0.000001040 -0.000000585 31 6 -0.000000071 0.000001827 -0.000000307 32 1 0.000000244 -0.000001357 -0.000002140 33 1 0.000000123 -0.000001488 0.000001440 34 1 0.000000268 -0.000002501 0.000000876 35 1 -0.000000151 0.000002076 -0.000002447 36 1 -0.000000077 0.000001586 -0.000002905 37 1 0.000000056 0.000000738 -0.000004094 38 1 -0.000000254 0.000001570 0.000001812 39 1 -0.000000358 0.000002942 0.000000641 40 1 0.000000193 -0.000001436 -0.000000836 41 1 -0.000000443 0.000003583 0.000000519 42 1 0.000000241 -0.000003021 0.000003436 43 1 0.000000537 -0.000003825 -0.000001986 44 1 -0.000000355 0.000001181 0.000006064 45 1 0.000000391 -0.000002636 -0.000001595 46 1 -0.000000191 0.000001923 -0.000000643 47 1 0.000000211 -0.000001340 -0.000001056 48 1 -0.000000375 0.000003260 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006064 RMS 0.000001643 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 0.000000028 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 Trust test= 0.00D+00 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.62577157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57813 0.42187 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30688 -0.00000 -0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 -0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 -0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 -0.00000 0.00000 0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 -0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 0.00000 -0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 -0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 -0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 -0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 0.00000 -0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 -0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 0.00000 -0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00000 0.00000 3.14047 D5 -2.80481 0.00000 -0.00000 0.00000 -0.00000 -2.80481 D6 -0.72556 -0.00000 -0.00000 0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00001 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00001 -2.06822 D15 -0.01047 0.00000 0.00000 0.00000 0.00001 -0.01046 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 -0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00000 0.00001 -0.92453 D31 1.24659 0.00000 0.00000 0.00000 0.00001 1.24660 D32 -2.98885 0.00000 0.00000 0.00000 0.00001 -2.98884 D33 -2.99464 0.00000 0.00000 0.00000 0.00001 -2.99463 D34 -0.82351 0.00000 0.00000 0.00000 0.00001 -0.82350 D35 1.22423 0.00000 0.00000 0.00000 0.00001 1.22424 D36 1.17167 0.00000 0.00000 0.00000 0.00001 1.17167 D37 -2.94039 0.00000 0.00000 0.00000 0.00001 -2.94038 D38 -0.89265 0.00000 0.00000 0.00000 0.00001 -0.89264 D39 1.15748 0.00000 -0.00000 -0.00000 -0.00000 1.15747 D40 -0.92715 0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92718 0.00000 0.00000 0.00001 0.00001 1.92719 D64 -1.24575 0.00000 0.00001 0.00001 0.00002 -1.24574 D65 -2.17267 -0.00000 0.00000 0.00001 0.00001 -2.17265 D66 0.93759 0.00000 0.00001 0.00001 0.00002 0.93760 D67 -0.11052 0.00000 0.00000 0.00001 0.00001 -0.11051 D68 2.99973 0.00000 0.00001 0.00001 0.00002 2.99975 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12051 -0.00000 -0.00001 -0.00000 -0.00001 -3.12052 D90 0.02140 -0.00000 -0.00001 0.00000 -0.00001 0.02140 D91 0.01997 -0.00000 -0.00001 0.00000 -0.00001 0.01996 D92 -3.12131 -0.00000 -0.00001 0.00000 -0.00000 -3.12131 D93 -3.14144 0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 0.00199 0.00000 -0.00000 0.00000 0.00000 0.00199 D103 0.00026 0.00000 -0.00000 0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.665682D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751641 -1.713812 2.562422 2 9 0 -3.569245 -1.143950 1.731357 3 9 0 -7.010180 -1.112380 -1.438981 4 8 0 -0.873667 0.291253 -1.258027 5 7 0 -2.131451 2.040654 0.731680 6 7 0 1.550467 -1.017452 0.229472 7 7 0 -1.824181 2.743496 -0.380980 8 7 0 -3.485710 3.761332 0.752630 9 7 0 8.661922 0.927594 -1.670995 10 6 0 -1.561455 -0.209447 -0.138606 11 6 0 -0.886589 -1.561882 0.255934 12 6 0 -1.438690 0.801547 1.026226 13 6 0 -3.038262 -0.457417 -0.476342 14 6 0 -0.805198 -2.513055 -0.941182 15 6 0 0.478580 -1.382909 0.865904 16 6 0 -3.968997 -0.908055 0.461437 17 6 0 -3.519370 -0.241675 -1.770110 18 6 0 2.652341 -0.968167 1.054879 19 6 0 -5.304114 -1.135596 0.170121 20 6 0 -4.850937 -0.455914 -2.113838 21 6 0 -3.122937 2.659239 1.391445 22 6 0 2.404348 -1.315435 2.360717 23 6 0 -5.722304 -0.899854 -1.131280 24 6 0 3.949160 -0.565487 0.491107 25 6 0 -2.666622 3.762961 -0.324958 26 6 0 5.113453 -0.519699 1.274027 27 6 0 4.034978 -0.215401 -0.865033 28 6 0 6.325586 -0.136981 0.724159 29 6 0 5.242159 0.168934 -1.426821 30 6 0 6.397464 0.210555 -0.633502 31 6 0 7.645506 0.605741 -1.205338 32 1 0 -1.526748 -2.011924 1.020657 33 1 0 -0.380784 1.026744 1.183404 34 1 0 -1.859951 0.400833 1.947999 35 1 0 -0.152253 -2.099677 -1.711247 36 1 0 -1.796765 -2.677402 -1.370572 37 1 0 -0.403628 -3.479069 -0.624237 38 1 0 -1.072801 1.246444 -1.314462 39 1 0 -2.815694 0.097124 -2.521987 40 1 0 -5.988985 -1.483996 0.933938 41 1 0 -5.210760 -0.284936 -3.122148 42 1 0 -3.536264 2.282169 2.316568 43 1 0 3.087456 -1.360547 3.196787 44 1 0 -2.681014 4.529529 -1.087713 45 1 0 5.079871 -0.785967 2.325173 46 1 0 3.137067 -0.249127 -1.471452 47 1 0 7.218666 -0.105753 1.339029 48 1 0 5.296485 0.437632 -2.476481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.753217 4.678896 0.000000 4 O 4.610612 4.273448 6.297596 0.000000 5 N 5.075416 3.634324 6.201241 2.932807 0.000000 6 N 2.562361 5.336958 8.722238 3.130781 4.812562 7 N 5.930099 4.755991 6.548414 2.772396 1.351449 8 N 7.155955 5.002666 6.401415 4.786121 2.189792 9 N 9.352613 12.863465 15.806014 9.565716 11.113444 10 C 3.861228 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369706 2.392979 3.841130 12 C 3.672122 2.970090 6.386068 2.407791 1.449849 13 C 5.017567 2.372172 4.139056 2.420126 2.919244 14 C 3.916348 4.081283 6.380556 2.822981 5.029282 15 C 1.749924 4.146203 7.840102 3.023652 4.307094 16 C 5.229513 1.352089 3.591953 3.738444 3.484895 17 C 6.259357 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260723 9.980202 4.400955 5.660576 19 C 6.536789 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661055 21 C 5.958785 3.844344 6.111226 4.205505 1.342007 22 C 1.711966 6.009103 10.154421 5.140246 5.872867 23 C 7.497862 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641940 11.141430 5.201263 6.619945 25 C 7.072236 5.396381 6.623933 4.017220 2.090271 26 C 4.702262 8.717115 12.437610 6.550920 7.703128 27 C 4.977247 8.088736 11.096373 4.950347 6.757523 28 C 6.077374 9.996806 13.545229 7.479418 8.732905 29 C 6.294724 9.451910 12.319161 6.119378 7.907755 30 C 6.767010 10.332596 13.496809 7.298348 8.829234 31 C 8.191564 11.724174 14.757902 8.525139 10.069752 32 H 2.767123 2.330293 6.076760 3.305078 4.107622 33 H 3.270279 3.895953 7.443228 2.597011 2.072897 34 H 3.416087 2.314082 6.347149 3.356093 2.059650 35 H 4.385221 4.943761 6.933978 2.538188 5.198794 36 H 4.784488 3.887817 5.443682 3.110899 5.176054 37 H 3.821724 4.585056 7.064811 3.852006 5.940642 38 H 5.207873 4.606868 6.389995 0.977358 2.436844 39 H 6.469667 4.494334 4.497723 2.325242 3.851214 40 H 6.938358 2.570340 2.609920 5.841463 5.229210 41 H 8.360996 5.195092 2.599159 4.755766 5.453669 42 H 5.866382 3.475896 6.139642 4.881690 2.131596 43 H 2.446067 6.819536 11.113693 6.185815 6.699396 44 H 8.005368 6.397224 7.120127 4.610693 3.131567 45 H 4.432917 8.676865 12.666678 7.031667 7.907729 46 H 4.909959 7.485540 10.183952 4.052598 6.152574 47 H 6.775319 10.844851 14.532401 8.508124 9.612524 48 H 7.118627 9.940245 12.447206 6.291012 8.248406 6 7 8 9 10 6 N 0.000000 7 N 5.089758 0.000000 8 N 6.962295 2.254271 0.000000 9 N 7.613656 10.720074 12.707044 0.000000 10 C 3.236111 2.974499 4.501571 10.399928 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588682 2.428991 3.609082 10.455297 1.547260 13 C 4.676350 3.424753 4.416834 11.842286 1.535094 14 C 3.025957 5.383631 7.030083 10.099359 2.553951 15 C 1.299056 4.887192 6.495509 8.873633 2.558866 16 C 5.525420 4.317838 4.703354 12.940517 2.577667 17 C 5.504853 3.703322 4.731745 12.237682 2.548779 18 C 1.377625 5.989773 7.754688 6.865810 4.444788 19 C 6.855856 5.240325 5.256027 14.237156 3.867889 20 C 6.839913 4.732893 5.278793 13.590716 3.844864 21 C 6.058791 2.198944 1.324499 12.298781 3.606750 22 C 2.315191 6.470880 7.940547 7.774517 4.816370 23 C 7.399911 5.388164 5.502557 14.509887 4.332982 24 C 2.454883 6.711287 8.606221 5.395748 5.557893 25 C 6.398718 1.323689 1.353553 11.755297 4.127486 26 C 3.746161 7.843357 9.620014 4.833161 6.829801 27 C 2.830905 6.581726 8.659791 4.833696 5.643385 28 C 4.880748 8.714195 10.557423 3.511203 7.934421 29 C 4.216564 7.593110 9.686642 3.511404 6.934828 30 C 5.074062 8.606684 10.592757 2.591969 7.985343 31 C 6.468612 9.742923 11.734367 1.163411 9.304331 32 H 3.329295 4.966596 6.102446 10.940509 2.143366 33 H 2.969589 2.734581 4.159820 9.483034 2.160987 34 H 4.073797 3.303558 3.919816 11.139317 2.194416 35 H 2.799439 5.293513 7.178722 9.319638 2.834082 36 H 4.064423 5.510552 6.986975 11.066633 2.768378 37 H 3.256818 6.387289 7.988641 10.134030 3.502403 38 H 3.793481 1.917583 4.052118 9.746466 1.934177 39 H 5.279789 3.545461 4.959683 11.539044 2.710647 40 H 7.586651 6.078346 5.814871 15.074830 4.730523 41 H 7.581829 5.306064 5.861910 14.000977 4.714302 42 H 6.412356 3.228129 2.153226 12.904699 4.016952 43 H 3.359316 7.332651 8.684126 7.746325 5.836288 44 H 7.099959 2.103223 2.150471 11.915383 4.961059 45 H 4.111233 8.212571 9.824459 5.633537 7.107024 46 H 2.449646 5.895668 8.055525 5.652301 4.884072 47 H 5.847289 9.635857 11.396573 3.494430 8.904194 48 H 4.844801 7.772517 9.929808 3.495001 7.274318 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070553 0.000000 15 C 1.505916 2.910923 3.876381 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814838 4.491104 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457493 5.915105 4.280831 2.221027 19 C 4.438875 4.407600 2.451923 4.834525 5.829650 20 C 4.749214 4.804648 2.442783 4.687745 6.175916 21 C 4.910041 2.533988 3.634466 6.129086 5.439308 22 C 3.914219 4.586002 6.197346 4.757942 2.438770 23 C 5.074129 5.089101 2.797995 5.178464 6.532461 24 C 4.942932 5.584269 7.054906 5.333703 3.585189 25 C 5.644457 3.479007 4.239413 6.575181 6.147391 26 C 6.174396 6.688622 8.337753 6.626541 4.732203 27 C 5.224117 5.879803 7.088044 5.358388 4.123977 28 C 7.366482 7.826625 9.445927 7.698518 5.979959 29 C 6.587029 7.145025 8.358296 6.633208 5.509673 30 C 7.549176 8.031766 9.460645 7.706559 6.310351 31 C 8.923595 9.356326 10.761257 9.011719 7.720726 32 H 1.094141 2.814854 2.634800 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150202 2.577933 34 H 2.768170 1.089816 2.828858 4.236816 3.133909 35 H 2.167550 4.191155 3.542747 1.090972 2.748347 36 H 2.172171 4.239805 2.696163 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718952 38 H 3.222967 2.410525 2.732879 3.787451 3.751570 39 H 3.767040 3.870680 2.131130 3.654323 4.951822 40 H 5.147834 5.092878 3.427757 5.607734 6.468712 41 H 5.633869 5.711214 3.427796 5.397231 7.034109 42 H 5.103305 2.873507 3.943816 6.408263 5.626384 43 H 4.947948 5.465527 7.199440 5.796880 3.498536 44 H 6.490811 4.462057 5.036967 7.289592 6.982591 45 H 6.362582 6.833674 8.594214 6.948809 4.863917 46 H 4.571323 5.317881 6.258459 4.576900 3.717021 47 H 8.305935 8.710387 10.422274 8.681984 6.876317 48 H 7.049436 7.600261 8.617985 6.949405 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648150 6.826299 0.000000 19 C 1.385344 2.783685 8.007247 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782370 4.309048 6.828264 4.544221 4.997717 22 C 6.662788 7.301172 1.373794 8.015699 8.567355 23 C 2.368734 2.386257 8.655555 1.387120 1.386284 24 C 7.925619 7.810050 1.470282 9.276375 9.178205 25 C 4.912534 4.341976 7.251130 5.585457 5.076439 26 C 9.126994 9.158040 2.511219 10.493981 10.524769 27 C 8.142660 7.608418 2.482822 9.441236 8.976461 28 C 10.326762 10.156549 3.780605 11.685637 11.535624 29 C 9.464187 8.777861 3.762843 10.745972 10.135730 30 C 10.483973 9.991995 4.273869 11.806136 11.364951 31 C 11.830740 11.211224 5.702409 13.138372 12.574322 32 H 2.737852 3.859106 4.307596 3.969868 4.826640 33 H 4.140044 4.492533 3.632635 5.471895 5.749118 34 H 2.893291 4.121992 4.799229 4.169379 5.116497 35 H 4.550610 3.846182 4.098477 5.568723 4.994164 36 H 3.347452 3.009944 5.347788 4.129455 3.849081 37 H 4.527765 4.636980 4.296860 5.489775 5.580048 38 H 4.022890 2.899623 4.939125 5.077610 4.220349 39 H 3.352806 1.084095 6.620289 3.867722 2.148174 40 H 2.152978 3.867071 8.657553 1.083442 3.411898 41 H 3.843479 2.165798 8.929877 3.401673 1.084156 42 H 3.715683 4.803229 7.103195 4.406092 5.371589 43 H 7.581584 8.340988 2.220599 8.923551 9.593706 44 H 5.798800 4.892126 7.953618 6.368394 5.533186 45 H 9.239612 9.540154 2.745860 10.611015 10.882771 46 H 7.393672 6.663137 2.671015 8.644890 8.016460 47 H 11.250674 11.179920 4.655730 12.619308 12.558671 48 H 9.812817 8.870158 4.630147 11.038670 10.193140 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078189 8.854898 0.000000 24 C 7.824578 2.538564 9.812296 0.000000 25 C 2.091044 7.662747 5.632868 7.947955 0.000000 26 C 8.829357 3.025449 11.106019 1.403794 9.023718 27 C 8.036852 3.778160 9.784882 1.403225 7.812201 28 C 9.876168 4.409443 12.213775 2.425971 9.857484 29 C 9.171646 4.960038 11.020396 2.426864 8.756709 30 C 10.036657 5.219097 12.180705 2.803780 9.740248 31 C 11.265856 6.624003 13.452534 4.232337 10.820494 32 H 4.950259 4.211220 4.844607 5.688424 6.038153 33 H 3.198081 3.824765 6.131997 4.665071 3.871317 34 H 2.646750 4.615209 5.107986 6.066471 4.137748 35 H 6.410846 4.871563 5.727252 4.901600 6.527969 36 H 6.153634 5.781593 4.315877 6.398569 6.582419 37 H 7.009739 4.634219 5.932770 5.355344 7.593267 38 H 3.677089 5.671043 5.124260 5.635891 3.138828 39 H 4.687620 7.285942 3.372894 7.435122 4.276391 40 H 5.058651 8.515406 2.162745 9.990319 6.336677 41 H 5.779247 9.440000 2.145544 9.850809 5.539168 42 H 1.081145 6.945183 5.176070 8.214196 3.150664 43 H 7.614914 1.080595 9.826306 2.948789 8.471271 44 H 3.136799 8.480341 6.223307 8.509469 1.081494 45 H 8.945801 2.727641 11.342268 2.165853 9.366114 46 H 7.472778 4.044677 8.889748 2.147374 7.148013 47 H 10.704984 5.068021 13.198550 3.408812 10.744985 48 H 9.528014 5.902218 11.180883 3.410001 8.893701 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520931 8.394569 33 H 5.708444 5.023741 6.822064 6.258323 7.064839 34 H 7.066114 6.560722 8.293976 7.866585 8.653626 35 H 6.255865 4.668991 7.193454 5.858940 7.028335 36 H 7.707185 6.350295 8.764372 7.592842 8.719458 37 H 6.542130 5.514593 7.633482 6.769563 7.737458 38 H 6.934643 5.331827 7.797818 6.407213 7.572425 39 H 8.812580 7.055131 9.703364 8.132254 9.405399 40 H 11.149424 10.262819 12.389799 11.594997 12.599702 41 H 11.223673 9.517514 12.161548 10.599229 11.882328 42 H 9.151773 8.583947 10.278334 9.774428 10.567566 43 H 2.916967 4.325222 4.253997 5.325393 5.300531 44 H 9.582600 8.226086 10.304273 9.050219 10.063727 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384788 3.251650 0.000000 34 H 10.016947 2.606220 1.778850 0.000000 35 H 8.269237 3.059450 4.266819 4.749617 0.000000 36 H 9.998141 2.496747 4.716831 4.526857 1.776020 37 H 9.044994 2.473780 4.854940 4.877592 1.774120 38 H 8.742499 4.034330 2.601248 3.460971 3.493047 39 H 10.555992 4.319698 4.530222 4.581098 3.546429 40 H 13.958612 4.494194 6.149632 4.650787 6.437663 41 H 13.028854 5.806657 6.602042 6.115929 5.556296 42 H 11.842560 4.914954 3.580113 2.546624 6.846562 43 H 6.634819 5.143026 4.667071 5.398033 5.927126 44 H 11.047487 6.969086 4.766396 5.189974 7.122486 45 H 4.580813 6.844863 5.865860 7.050665 6.737480 46 H 4.596482 5.573978 4.588178 6.089768 3.781754 47 H 2.676233 8.956401 7.684946 9.113109 8.222552 48 H 2.676185 8.049025 6.780353 8.413795 6.059064 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990469 4.822310 0.000000 39 H 3.172061 4.712608 2.411790 0.000000 40 H 4.930486 6.132245 6.056359 4.951074 0.000000 41 H 4.521866 6.288924 4.768182 2.498500 4.300607 42 H 6.420141 7.187044 4.508410 5.357729 4.702288 43 H 6.815460 5.592497 6.667497 8.347237 9.355079 44 H 7.266482 8.339001 3.662842 4.660633 7.154875 45 H 8.032694 6.783847 7.431892 9.306705 11.177761 46 H 5.499945 4.866911 4.470387 6.054657 9.518173 47 H 9.758755 8.563471 8.810100 10.753464 13.285544 48 H 7.825641 7.159793 6.524742 8.119450 11.945101 41 42 43 44 45 41 H 0.000000 42 H 6.242884 0.000000 43 H 10.485526 7.610376 0.000000 44 H 5.806687 4.167878 9.291135 0.000000 45 H 11.654245 9.146109 2.249349 10.006679 0.000000 46 H 8.509541 8.080216 4.798976 7.538758 4.298494 47 H 13.206999 11.060121 4.700284 11.197258 2.451451 48 H 10.551833 10.217293 6.348167 9.072639 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741423 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2525544607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2429. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3374 2809. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000450 -0.000003146 -0.000002058 2 9 0.000000305 -0.000002314 -0.000000750 3 9 -0.000000164 0.000001434 -0.000000239 4 8 -0.000000208 0.000001521 0.000000631 5 7 -0.000000028 -0.000000953 0.000002944 6 7 0.000000046 -0.000000224 -0.000001339 7 7 -0.000000148 0.000000354 0.000003785 8 7 -0.000000062 -0.000001140 0.000005293 9 7 -0.000000288 0.000002397 -0.000000002 10 6 -0.000000040 0.000000085 0.000000064 11 6 0.000000140 -0.000000409 -0.000001692 12 6 0.000000121 -0.000001354 0.000001305 13 6 -0.000000050 0.000000406 0.000000050 14 6 -0.000000034 0.000001106 -0.000002835 15 6 0.000000162 -0.000001054 -0.000001692 16 6 0.000000149 -0.000000747 -0.000000513 17 6 -0.000000236 0.000002005 0.000000353 18 6 0.000000251 -0.000001224 -0.000001467 19 6 0.000000045 -0.000000473 -0.000000532 20 6 -0.000000259 0.000002367 0.000000243 21 6 0.000000087 -0.000001904 0.000003813 22 6 0.000000373 -0.000002795 -0.000001832 23 6 -0.000000145 0.000001080 -0.000000095 24 6 0.000000078 -0.000000441 -0.000001198 25 6 -0.000000208 0.000000257 0.000005074 26 6 0.000000234 -0.000001352 -0.000001267 27 6 -0.000000103 0.000001204 -0.000000700 28 6 0.000000138 -0.000000619 -0.000001050 29 6 -0.000000191 0.000001962 -0.000000414 30 6 -0.000000111 0.000001023 -0.000000521 31 6 -0.000000227 0.000001800 -0.000000244 32 1 0.000000232 -0.000001339 -0.000002131 33 1 0.000000127 -0.000001503 0.000001427 34 1 0.000000266 -0.000002500 0.000000879 35 1 -0.000000161 0.000002068 -0.000002440 36 1 -0.000000085 0.000001574 -0.000002917 37 1 0.000000067 0.000000713 -0.000004104 38 1 -0.000000244 0.000001527 0.000001797 39 1 -0.000000385 0.000002956 0.000000642 40 1 0.000000207 -0.000001440 -0.000000840 41 1 -0.000000445 0.000003580 0.000000524 42 1 0.000000233 -0.000003028 0.000003421 43 1 0.000000507 -0.000003809 -0.000002027 44 1 -0.000000361 0.000001202 0.000006071 45 1 0.000000360 -0.000002663 -0.000001587 46 1 -0.000000213 0.000001917 -0.000000655 47 1 0.000000192 -0.000001350 -0.000001072 48 1 -0.000000375 0.000003243 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000021 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= 3.59D-11 DEPred=-4.67D-12 R=-7.70D+00 Trust test=-7.70D+00 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.09626044D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621605D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53602 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85445 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92019 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 0.00000 0.00000 1.90526 A27 2.14809 0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 -0.00000 -0.00000 -3.11946 D13 2.12778 -0.00000 0.00000 -0.00001 -0.00001 2.12777 D14 -2.06822 -0.00000 0.00000 -0.00001 -0.00001 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00001 -0.00001 -0.01047 D16 -0.00372 0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 -0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00001 -0.00001 -3.13712 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24659 D32 -2.98884 -0.00000 0.00000 -0.00001 -0.00001 -2.98885 D33 -2.99463 -0.00000 0.00000 -0.00001 -0.00001 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82351 D35 1.22424 -0.00000 0.00000 -0.00001 -0.00001 1.22423 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00001 1.17166 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89264 -0.00000 0.00000 -0.00001 -0.00001 -0.89265 D39 1.15747 0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 -0.00003 -0.00003 1.92717 D64 -1.24574 -0.00000 0.00000 -0.00003 -0.00003 -1.24576 D65 -2.17265 -0.00000 0.00000 -0.00003 -0.00003 -2.17268 D66 0.93760 -0.00000 0.00000 -0.00003 -0.00003 0.93758 D67 -0.11051 -0.00000 0.00000 -0.00003 -0.00003 -0.11053 D68 2.99975 -0.00000 0.00000 -0.00003 -0.00003 2.99972 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00001 0.00001 -3.14053 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12052 0.00000 0.00000 -0.00003 -0.00003 -3.12055 D90 0.02140 -0.00000 0.00000 -0.00003 -0.00003 0.02136 D91 0.01996 -0.00000 0.00000 -0.00004 -0.00004 0.01992 D92 -3.12131 -0.00000 0.00000 -0.00004 -0.00004 -3.12135 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 0.00000 -0.00001 -0.00001 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13989 D112 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-6.842853D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713757 2.562428 2 9 0 -3.569251 -1.143977 1.731341 3 9 0 -7.010165 -1.112403 -1.439019 4 8 0 -0.873667 0.291292 -1.258005 5 7 0 -2.131486 2.040655 0.731712 6 7 0 1.550476 -1.017439 0.229468 7 7 0 -1.824214 2.743516 -0.380936 8 7 0 -3.485770 3.761313 0.752669 9 7 0 8.661955 0.927496 -1.671025 10 6 0 -1.561458 -0.209429 -0.138596 11 6 0 -0.886582 -1.561861 0.255933 12 6 0 -1.438712 0.801553 1.026248 13 6 0 -3.038260 -0.457410 -0.476345 14 6 0 -0.805184 -2.513026 -0.941189 15 6 0 0.478586 -1.382882 0.865904 16 6 0 -3.968997 -0.908070 0.461421 17 6 0 -3.519362 -0.241655 -1.770113 18 6 0 2.652348 -0.968143 1.054876 19 6 0 -5.304109 -1.135623 0.170094 20 6 0 -4.850925 -0.455905 -2.113853 21 6 0 -3.122988 2.659217 1.391474 22 6 0 2.404351 -1.315388 2.360720 23 6 0 -5.722294 -0.899868 -1.131307 24 6 0 3.949172 -0.565484 0.491099 25 6 0 -2.666671 3.762967 -0.324910 26 6 0 5.113455 -0.519650 1.274031 27 6 0 4.035005 -0.215467 -0.865058 28 6 0 6.325594 -0.136958 0.724157 29 6 0 5.242192 0.168842 -1.426851 30 6 0 6.397487 0.210507 -0.633521 31 6 0 7.645535 0.605666 -1.205363 32 1 0 -1.526737 -2.011914 1.020653 33 1 0 -0.380809 1.026761 1.183436 34 1 0 -1.859974 0.400824 1.948015 35 1 0 -0.152245 -2.099636 -1.711253 36 1 0 -1.796750 -2.677380 -1.370578 37 1 0 -0.403603 -3.479037 -0.624252 38 1 0 -1.072810 1.246481 -1.314432 39 1 0 -2.815686 0.097161 -2.521981 40 1 0 -5.988981 -1.484040 0.933902 41 1 0 -5.210742 -0.284917 -3.122163 42 1 0 -3.536320 2.282129 2.316588 43 1 0 3.087458 -1.360490 3.196792 44 1 0 -2.681066 4.529545 -1.087656 45 1 0 5.079861 -0.785862 2.325191 46 1 0 3.137101 -0.249228 -1.471486 47 1 0 7.218666 -0.105695 1.339037 48 1 0 5.296529 0.437485 -2.476524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753221 4.678896 0.000000 4 O 4.610593 4.273448 6.297597 0.000000 5 N 5.075389 3.634324 6.201239 2.932807 0.000000 6 N 2.562361 5.336969 8.722238 3.130787 4.812591 7 N 5.930069 4.755993 6.548414 2.772398 1.351449 8 N 7.155927 5.002662 6.401403 4.786119 2.189792 9 N 9.352613 12.863495 15.806023 9.565743 11.113534 10 C 3.861214 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392980 3.841130 12 C 3.672096 2.970091 6.386067 2.407790 1.449849 13 C 5.017561 2.372172 4.139056 2.420126 2.919242 14 C 3.916360 4.081272 6.380546 2.822987 5.029283 15 C 1.749924 4.146208 7.840103 3.023646 4.307098 16 C 5.229513 1.352089 3.591953 3.738443 3.484894 17 C 6.259352 3.616193 3.612967 2.746996 3.659818 18 C 2.537978 6.260737 9.980205 4.400952 5.660598 19 C 6.536791 2.333944 2.345295 4.868713 4.524345 20 C 7.405307 4.111162 2.355570 4.136345 4.661052 21 C 5.958759 3.844339 6.111216 4.205503 1.342007 22 C 1.711966 6.009111 10.154424 5.140233 5.872861 23 C 7.497863 3.590255 1.341071 4.994406 5.001142 24 C 3.979086 7.641959 11.141433 5.201270 6.619989 25 C 7.072207 5.396380 6.623928 4.017220 2.090271 26 C 4.702261 8.717127 12.437610 6.550914 7.703145 27 C 4.977248 8.088765 11.096382 4.950381 6.757615 28 C 6.077373 9.996823 13.545231 7.479420 8.732940 29 C 6.294724 9.451941 12.319171 6.119415 7.907857 30 C 6.767011 10.332621 13.496816 7.298369 8.829308 31 C 8.191564 11.724202 14.757909 8.525164 10.069835 32 H 2.767126 2.330291 6.076766 3.305078 4.107618 33 H 3.270246 3.895955 7.443228 2.597009 2.072897 34 H 3.416065 2.314084 6.347150 3.356093 2.059650 35 H 4.385233 4.943751 6.933960 2.538192 5.198797 36 H 4.784497 3.887799 5.443668 3.110910 5.176053 37 H 3.821746 4.585047 7.064804 3.852010 5.940642 38 H 5.207848 4.606869 6.389995 0.977358 2.436845 39 H 6.469658 4.494334 4.497723 2.325243 3.851210 40 H 6.938363 2.570340 2.609920 5.841463 5.229210 41 H 8.360993 5.195092 2.599159 4.755767 5.453665 42 H 5.866359 3.475889 6.139628 4.881687 2.131596 43 H 2.446067 6.819545 11.113697 6.185799 6.699386 44 H 8.005338 6.397223 7.120122 4.610694 3.131567 45 H 4.432916 8.676868 12.666674 7.031647 7.907711 46 H 4.909961 7.485575 10.183964 4.052654 6.152695 47 H 6.775318 10.844864 14.532401 8.508119 9.612544 48 H 7.118628 9.940282 12.447220 6.291064 8.248535 6 7 8 9 10 6 N 0.000000 7 N 5.089785 0.000000 8 N 6.962326 2.254271 0.000000 9 N 7.613658 10.720168 12.707165 0.000000 10 C 3.236122 2.974500 4.501568 10.399958 0.000000 11 C 2.497268 4.452081 5.944637 10.054085 1.562109 12 C 3.588710 2.428991 3.609081 10.455363 1.547260 13 C 4.676356 3.424753 4.416827 11.842308 1.535094 14 C 3.025946 5.383636 7.030079 10.099335 2.553951 15 C 1.299056 4.887193 6.495512 8.873634 2.558866 16 C 5.525427 4.317839 4.703347 12.940540 2.577666 17 C 5.504854 3.703321 4.731734 12.237697 2.548779 18 C 1.377625 5.989790 7.754714 6.865811 4.444794 19 C 6.855861 5.240326 5.256018 14.237174 3.867888 20 C 6.839913 4.732892 5.278780 13.590725 3.844864 21 C 6.058822 2.198944 1.324499 12.298888 3.606746 22 C 2.315191 6.470868 7.940544 7.774516 4.816364 23 C 7.399913 5.388165 5.502545 14.509899 4.332982 24 C 2.454884 6.711327 8.606274 5.395748 5.557907 25 C 6.398746 1.323689 1.353553 11.755411 4.127485 26 C 3.746161 7.843368 9.620038 4.833160 6.829804 27 C 2.830906 6.581824 8.659900 4.833696 5.643419 28 C 4.880749 8.714226 10.557471 3.511202 7.934431 29 C 4.216565 7.593220 9.686768 3.511404 6.934864 30 C 5.074063 8.606759 10.592852 2.591969 7.985368 31 C 6.468613 9.743010 11.734477 1.163411 9.304359 32 H 3.329293 4.966594 6.102440 10.940508 2.143366 33 H 2.969625 2.734579 4.159821 9.483111 2.160987 34 H 4.073824 3.303558 3.919815 11.139382 2.194416 35 H 2.799430 5.293519 7.178720 9.319617 2.834081 36 H 4.064415 5.510558 6.986968 11.066613 2.768379 37 H 3.256798 6.387292 7.988638 10.133984 3.502404 38 H 3.793494 1.917586 4.052118 9.746515 1.934177 39 H 5.279789 3.545459 4.959672 11.539056 2.710647 40 H 7.586657 6.078348 5.814864 15.074849 4.730523 41 H 7.581827 5.306062 5.861896 14.000982 4.714302 42 H 6.412387 3.228129 2.153226 12.904805 4.016947 43 H 3.359316 7.332634 8.684119 7.746324 5.836281 44 H 7.099986 2.103223 2.150471 11.915503 4.961059 45 H 4.111233 8.212544 9.824442 5.633536 7.107014 46 H 2.449648 5.895801 8.055664 5.652301 4.884121 47 H 5.847290 9.635870 11.396601 3.494429 8.904198 48 H 4.844802 7.772661 9.929970 3.495001 7.274366 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531156 3.906226 3.070548 0.000000 15 C 1.505915 2.910927 3.876382 2.488147 0.000000 16 C 3.157681 3.105508 1.395984 3.814827 4.491107 17 C 3.574820 3.638272 1.397084 3.634969 4.922862 18 C 3.676253 4.457513 5.915109 4.280825 2.221027 19 C 4.438873 4.407601 2.451923 4.834513 5.829653 20 C 4.749215 4.804647 2.442783 4.687740 6.175915 21 C 4.910038 2.533987 3.634459 6.129081 5.439313 22 C 3.914219 4.585999 6.197344 4.757946 2.438770 23 C 5.074128 5.089101 2.797996 5.178454 6.532462 24 C 4.942932 5.584305 7.054915 5.333691 3.585189 25 C 5.644457 3.479006 4.239410 6.575182 6.147393 26 C 6.174396 6.688637 8.337755 6.626540 4.732203 27 C 5.224118 5.879876 7.088068 5.358358 4.123978 28 C 7.366482 7.826654 9.445934 7.698511 5.979960 29 C 6.587030 7.145103 8.358322 6.633177 5.509674 30 C 7.549177 8.031823 9.460663 7.706540 6.310352 31 C 8.923597 9.356388 10.761277 9.011697 7.720727 32 H 1.094141 2.814849 2.634803 2.149553 2.107356 33 H 2.795896 1.092971 3.466941 4.150207 2.577938 34 H 2.768170 1.089816 2.828859 4.236815 3.133916 35 H 2.167550 4.191159 3.542738 1.090972 2.748349 36 H 2.172171 4.239804 2.696158 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718950 38 H 3.222967 2.410524 2.732880 3.787456 3.751565 39 H 3.767042 3.870679 2.131131 3.654326 4.951820 40 H 5.147832 5.092879 3.427757 5.607720 6.468716 41 H 5.633870 5.711212 3.427796 5.397227 7.034107 42 H 5.103300 2.873507 3.943807 6.408254 5.626389 43 H 4.947948 5.465519 7.199438 5.796885 3.498535 44 H 6.490812 4.462057 5.036964 7.289594 6.982592 45 H 6.362581 6.833662 8.594206 6.948819 4.863916 46 H 4.571324 5.317977 6.258493 4.576856 3.717024 47 H 8.305936 8.710403 10.422276 8.681984 6.876317 48 H 7.049437 7.600357 8.618020 6.949365 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648158 6.826299 0.000000 19 C 1.385344 2.783685 8.007253 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782363 4.309038 6.828291 4.544212 4.997706 22 C 6.662792 7.301168 1.373794 8.015704 8.567353 23 C 2.368734 2.386258 8.655558 1.387120 1.386285 24 C 7.925632 7.810053 1.470282 9.276384 9.178207 25 C 4.912531 4.341969 7.251150 5.585454 5.076432 26 C 9.127000 9.158036 2.511219 10.493986 10.524765 27 C 8.142683 7.608434 2.482822 9.441254 8.976472 28 C 10.326773 10.156550 3.780605 11.685646 11.535623 29 C 9.464212 8.777879 3.762844 10.745991 10.135743 30 C 10.483992 9.992006 4.273870 11.806151 11.364957 31 C 11.830761 11.211236 5.702409 13.138389 12.574331 32 H 2.737854 3.859112 4.307596 3.969871 4.826647 33 H 4.140044 4.492532 3.632660 5.471896 5.749117 34 H 2.893292 4.121992 4.799252 4.169381 5.116497 35 H 4.550598 3.846171 4.098474 5.568707 4.994150 36 H 3.347437 3.009946 5.347784 4.129437 3.849077 37 H 4.527758 4.636981 4.296848 5.489767 5.580046 38 H 4.022890 2.899623 4.939128 5.077611 4.220349 39 H 3.352806 1.084095 6.620285 3.867723 2.148173 40 H 2.152978 3.867071 8.657561 1.083442 3.411898 41 H 3.843479 2.165798 8.929874 3.401672 1.084156 42 H 3.715673 4.803218 7.103225 4.406080 5.371576 43 H 7.581588 8.340983 2.220599 8.923556 9.593703 44 H 5.798799 4.892120 7.953636 6.368392 5.533180 45 H 9.239610 9.540142 2.745860 10.611014 10.882761 46 H 7.393702 6.663163 2.671017 8.644913 8.016477 47 H 11.250680 11.179917 4.655730 12.619314 12.558667 48 H 9.812849 8.870185 4.630148 11.038695 10.193159 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078179 8.854900 0.000000 24 C 7.824629 2.538564 9.812301 0.000000 25 C 2.091044 7.662738 5.632862 7.948002 0.000000 26 C 8.829382 3.025448 11.106019 1.403795 9.023734 27 C 8.036953 3.778161 9.784895 1.403225 7.812308 28 C 9.876214 4.409443 12.213778 2.425971 9.857524 29 C 9.171759 4.960038 11.020410 2.426864 8.756833 30 C 10.036744 5.219097 12.180714 2.803780 9.740337 31 C 11.265954 6.624002 13.452545 4.232337 10.820598 32 H 4.950252 4.211220 4.844613 5.688423 6.038149 33 H 3.198083 3.824758 6.131997 4.665116 3.871317 34 H 2.646749 4.615211 5.107987 6.066508 4.137748 35 H 6.410844 4.871569 5.727236 4.901591 6.527971 36 H 6.153625 5.781596 4.315865 6.398559 6.582420 37 H 7.009734 4.634225 5.932764 5.355320 7.593267 38 H 3.677088 5.671028 5.124261 5.635908 3.138829 39 H 4.687611 7.285934 3.372894 7.435122 4.276384 40 H 5.058643 8.515414 2.162745 9.990330 6.336675 41 H 5.779235 9.439996 2.145544 9.850807 5.539159 42 H 1.081145 6.945188 5.176057 8.214249 3.150664 43 H 7.614910 1.080595 9.826308 2.948789 8.471257 44 H 3.136799 8.480330 6.223302 8.509515 1.081494 45 H 8.945788 2.727639 11.342262 2.165852 9.366089 46 H 7.472905 4.044678 8.889766 2.147374 7.148154 47 H 10.705013 5.068020 13.198551 3.408812 10.745005 48 H 9.528157 5.902219 11.180902 3.410001 8.893864 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141343 8.078519 7.520929 8.394568 33 H 5.708462 5.023830 6.822098 6.258416 7.064906 34 H 7.066133 6.560790 8.294007 7.866657 8.653681 35 H 6.255867 4.668961 7.193450 5.858909 7.028318 36 H 7.707184 6.350270 8.764367 7.592816 8.719442 37 H 6.542124 5.514537 7.633466 6.769504 7.737419 38 H 6.934640 5.331885 7.797828 6.407277 7.572464 39 H 8.812573 7.055146 9.703361 8.132271 9.405407 40 H 11.149432 10.262837 12.389810 11.595017 12.599718 41 H 11.223666 9.517520 12.161543 10.599236 11.882330 42 H 9.151803 8.584044 10.278383 9.774538 10.567652 43 H 2.916965 4.325222 4.253996 5.325393 5.300530 44 H 9.582614 8.226196 10.304311 9.050348 10.063818 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146667 3.397595 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794766 0.000000 33 H 8.384860 3.251645 0.000000 34 H 10.017008 2.606214 1.778850 0.000000 35 H 8.269217 3.059450 4.266828 4.749619 0.000000 36 H 9.998122 2.496745 4.716835 4.526852 1.776020 37 H 9.044950 2.473781 4.854943 4.877591 1.774119 38 H 8.742544 4.034329 2.601247 3.460971 3.493052 39 H 10.556003 4.319704 4.530220 4.581098 3.546423 40 H 13.958630 4.494196 6.149633 4.650789 6.437647 41 H 13.028857 5.806664 6.602040 6.115929 5.556282 42 H 11.842658 4.914944 3.580116 2.546623 6.846556 43 H 6.634818 5.143027 4.667060 5.398032 5.927133 44 H 11.047596 6.969084 4.766396 5.189973 7.122489 45 H 4.580813 6.844864 5.865844 7.050659 6.737493 46 H 4.596481 5.573976 4.588295 6.089853 3.781705 47 H 2.676233 8.956401 7.684965 9.113129 8.222554 48 H 2.676185 8.049023 6.780466 8.413882 6.059023 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990480 4.822314 0.000000 39 H 3.172072 4.712612 2.411789 0.000000 40 H 4.930465 6.132235 6.056360 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498499 4.300607 42 H 6.420126 7.187036 4.508409 5.357719 4.702276 43 H 6.815464 5.592506 6.667478 8.347228 9.355088 44 H 7.266486 8.339003 3.662843 4.660626 7.154873 45 H 8.032704 6.783863 7.431866 9.306689 11.177764 46 H 5.499909 4.866833 4.470477 6.054684 9.518195 47 H 9.758755 8.563465 8.810099 10.753456 13.285553 48 H 7.825606 7.159718 6.524830 8.119477 11.945125 41 42 43 44 45 41 H 0.000000 42 H 6.242870 0.000000 43 H 10.485522 7.610378 0.000000 44 H 5.806679 4.167878 9.291118 0.000000 45 H 11.654232 9.146104 2.249346 10.006651 0.000000 46 H 8.509554 8.080335 4.798977 7.538903 4.298494 47 H 13.206991 11.060155 4.700281 11.197275 2.451451 48 H 10.551846 10.217429 6.348167 9.072813 4.959837 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741432 0.0622860 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2515122430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3528 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1449 725. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000403 -0.000003127 -0.000002127 2 9 0.000000289 -0.000002297 -0.000000847 3 9 -0.000000125 0.000001429 -0.000000205 4 8 -0.000000186 0.000001424 0.000000552 5 7 0.000000370 -0.000001156 0.000002575 6 7 0.000000155 -0.000000269 -0.000001333 7 7 -0.000000405 0.000000417 0.000003862 8 7 -0.000000117 -0.000000796 0.000004959 9 7 -0.000000225 0.000002458 -0.000000036 10 6 0.000000103 0.000000106 0.000000094 11 6 0.000000077 -0.000000343 -0.000001621 12 6 0.000000055 -0.000001270 0.000001350 13 6 0.000000010 0.000000472 -0.000000105 14 6 -0.000000013 0.000001070 -0.000002882 15 6 0.000000278 -0.000001080 -0.000001638 16 6 0.000000033 -0.000000852 -0.000000079 17 6 -0.000000368 0.000001983 0.000000167 18 6 0.000000051 -0.000001167 -0.000001502 19 6 0.000000075 -0.000000465 -0.000000498 20 6 -0.000000343 0.000002327 0.000000337 21 6 0.000000053 -0.000001892 0.000003980 22 6 0.000000485 -0.000002846 -0.000001927 23 6 -0.000000073 0.000001191 -0.000000352 24 6 0.000000121 -0.000000486 -0.000001022 25 6 -0.000000124 0.000000084 0.000005284 26 6 0.000000169 -0.000001385 -0.000001285 27 6 -0.000000141 0.000001241 -0.000000788 28 6 0.000000075 -0.000000663 -0.000000905 29 6 -0.000000191 0.000001985 -0.000000472 30 6 -0.000000023 0.000001075 -0.000000629 31 6 -0.000000350 0.000001725 -0.000000176 32 1 0.000000214 -0.000001360 -0.000002135 33 1 0.000000112 -0.000001500 0.000001441 34 1 0.000000244 -0.000002534 0.000000915 35 1 -0.000000144 0.000002085 -0.000002454 36 1 -0.000000097 0.000001586 -0.000002910 37 1 0.000000054 0.000000744 -0.000004090 38 1 -0.000000257 0.000001549 0.000001823 39 1 -0.000000347 0.000002934 0.000000659 40 1 0.000000188 -0.000001437 -0.000000819 41 1 -0.000000423 0.000003576 0.000000553 42 1 0.000000174 -0.000003073 0.000003577 43 1 0.000000553 -0.000003831 -0.000001963 44 1 -0.000000370 0.000001167 0.000006097 45 1 0.000000391 -0.000002661 -0.000001607 46 1 -0.000000202 0.000001953 -0.000000632 47 1 0.000000196 -0.000001368 -0.000001061 48 1 -0.000000401 0.000003280 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006097 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000058 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= -3.18D-12 DEPred=-6.84D-12 R= 4.65D-01 Trust test= 4.65D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-5.87191081D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14293 0.85707 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 0.00000 -0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 -0.00000 0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 0.00000 2.73982 R9 2.53602 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 -0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 -0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 0.00000 2.92390 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 -0.00000 0.00000 2.84577 R21 2.06763 0.00000 -0.00000 0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05945 0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 -0.00000 0.00000 2.63803 R25 2.64011 0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 -0.00000 0.00000 -0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 -0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 -0.00000 0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 -0.00000 0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 -0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 0.00000 -0.00000 1.86957 A3 2.09797 0.00000 -0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 -0.00000 0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 -0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 -0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90851 0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 0.00000 -0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 0.00000 1.97257 A17 1.85445 0.00000 0.00000 -0.00000 0.00000 1.85446 A18 1.92019 0.00000 -0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 -0.00000 0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 -0.00000 1.89620 A25 1.94532 0.00000 -0.00000 0.00000 -0.00000 1.94532 A26 1.90526 -0.00000 -0.00000 0.00000 0.00000 1.90526 A27 2.14809 -0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 -0.00000 0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 -0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 -0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 -0.00000 0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 0.00000 -0.00000 2.12410 A51 2.06645 0.00000 -0.00000 0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 0.00000 0.00000 -0.00000 0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 0.00000 1.92707 A55 2.14405 0.00000 0.00000 -0.00000 0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 -0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 -0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 -0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 -0.00000 0.00000 2.09829 A75 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 0.00000 -0.00000 0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 0.00000 -0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A85 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 0.00000 0.00000 -0.00000 0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 -0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 -0.00000 0.00000 1.10597 D12 -3.11946 0.00000 0.00000 -0.00000 0.00000 -3.11945 D13 2.12777 0.00000 0.00001 -0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00001 -0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00001 -0.00000 0.00000 -0.01047 D16 -0.00372 0.00000 0.00000 -0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 -0.00000 0.00000 -3.13848 D18 -3.11543 0.00000 -0.00000 0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 -0.00000 0.00000 -0.00000 0.03300 D20 -0.00835 -0.00000 -0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 -0.00000 0.00000 0.00000 -3.12057 D22 0.00547 0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13712 0.00000 0.00001 -0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 -0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00001 -0.00001 0.00000 -0.92454 D31 1.24659 0.00000 0.00001 -0.00001 0.00000 1.24659 D32 -2.98885 0.00000 0.00001 -0.00001 0.00000 -2.98885 D33 -2.99464 0.00000 0.00001 -0.00001 0.00000 -2.99464 D34 -0.82351 0.00000 0.00001 -0.00001 0.00000 -0.82351 D35 1.22423 0.00000 0.00001 -0.00001 0.00000 1.22423 D36 1.17166 0.00000 0.00001 -0.00001 0.00000 1.17167 D37 -2.94039 0.00000 0.00001 -0.00001 0.00000 -2.94039 D38 -0.89265 0.00000 0.00001 -0.00001 0.00000 -0.89265 D39 1.15748 -0.00000 -0.00000 0.00000 -0.00000 1.15748 D40 -0.92715 0.00000 -0.00000 0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 -0.00000 0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 -0.00000 0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 -0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 -0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 -0.00000 0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 0.00000 -2.01309 D52 -0.98933 -0.00000 0.00000 -0.00000 0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 -0.00000 0.00000 1.12785 D55 -0.97541 -0.00000 0.00000 -0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 -0.00000 0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 -0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 -0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 -0.00000 0.00000 -1.02574 D63 1.92717 0.00000 0.00002 -0.00001 0.00001 1.92718 D64 -1.24576 0.00000 0.00002 -0.00001 0.00001 -1.24575 D65 -2.17268 0.00000 0.00002 -0.00001 0.00001 -2.17267 D66 0.93758 0.00000 0.00002 -0.00001 0.00001 0.93759 D67 -0.11053 0.00000 0.00002 -0.00001 0.00001 -0.11052 D68 2.99972 0.00000 0.00002 -0.00001 0.00001 2.99973 D69 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 0.00000 0.00000 -0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 -0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 -0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 -0.00000 0.00000 -0.00000 -0.00085 D82 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14053 -0.00000 -0.00001 0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 0.00000 0.00000 -0.00185 D89 -3.12055 0.00000 0.00003 0.00001 0.00004 -3.12051 D90 0.02136 0.00000 0.00003 0.00001 0.00004 0.02140 D91 0.01992 0.00000 0.00003 0.00001 0.00004 0.01996 D92 -3.12135 0.00000 0.00003 0.00001 0.00004 -3.12131 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D102 0.00199 0.00000 0.00001 0.00000 0.00001 0.00199 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 -0.00000 0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13989 0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14104 0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 -0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.615328D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713775 2.562431 2 9 0 -3.569250 -1.143962 1.731349 3 9 0 -7.010169 -1.112399 -1.439006 4 8 0 -0.873666 0.291274 -1.258013 5 7 0 -2.131472 2.040657 0.731695 6 7 0 1.550473 -1.017443 0.229473 7 7 0 -1.824200 2.743508 -0.380959 8 7 0 -3.485748 3.761322 0.752643 9 7 0 8.661939 0.927538 -1.671016 10 6 0 -1.561457 -0.209436 -0.138599 11 6 0 -0.886585 -1.561868 0.255938 12 6 0 -1.438704 0.801553 1.026238 13 6 0 -3.038260 -0.457414 -0.476343 14 6 0 -0.805190 -2.513040 -0.941179 15 6 0 0.478584 -1.382890 0.865908 16 6 0 -3.968997 -0.908064 0.461428 17 6 0 -3.519363 -0.241667 -1.770112 18 6 0 2.652346 -0.968152 1.054880 19 6 0 -5.304111 -1.135613 0.170105 20 6 0 -4.850927 -0.455914 -2.113848 21 6 0 -3.122970 2.659229 1.391455 22 6 0 2.404350 -1.315404 2.360722 23 6 0 -5.722296 -0.899866 -1.131297 24 6 0 3.949167 -0.565485 0.491104 25 6 0 -2.666651 3.762964 -0.324939 26 6 0 5.113461 -0.519696 1.274023 27 6 0 4.034987 -0.215414 -0.865040 28 6 0 6.325597 -0.136993 0.724150 29 6 0 5.242171 0.168906 -1.426832 30 6 0 6.397476 0.210528 -0.633514 31 6 0 7.645521 0.605698 -1.205355 32 1 0 -1.526742 -2.011915 1.020661 33 1 0 -0.380800 1.026757 1.183423 34 1 0 -1.859967 0.400832 1.948008 35 1 0 -0.152248 -2.099657 -1.711244 36 1 0 -1.796756 -2.677393 -1.370567 37 1 0 -0.403613 -3.479051 -0.624236 38 1 0 -1.072805 1.246464 -1.314445 39 1 0 -2.815687 0.097141 -2.521984 40 1 0 -5.988983 -1.484022 0.933916 41 1 0 -5.210746 -0.284932 -3.122159 42 1 0 -3.536301 2.282150 2.316572 43 1 0 3.087458 -1.360508 3.196793 44 1 0 -2.681044 4.529536 -1.087690 45 1 0 5.079877 -0.785954 2.325172 46 1 0 3.137076 -0.249141 -1.471459 47 1 0 7.218677 -0.105765 1.339020 48 1 0 5.296498 0.437592 -2.476495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753221 4.678896 0.000000 4 O 4.610601 4.273448 6.297597 0.000000 5 N 5.075402 3.634324 6.201240 2.932806 0.000000 6 N 2.562361 5.336965 8.722237 3.130784 4.812580 7 N 5.930082 4.755993 6.548416 2.772397 1.351449 8 N 7.155941 5.002664 6.401408 4.786119 2.189792 9 N 9.352613 12.863482 15.806016 9.565729 11.113495 10 C 3.861221 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392980 3.841130 12 C 3.672109 2.970090 6.386068 2.407791 1.449849 13 C 5.017565 2.372172 4.139056 2.420126 2.919243 14 C 3.916354 4.081275 6.380548 2.822986 5.029283 15 C 1.749924 4.146207 7.840103 3.023648 4.307096 16 C 5.229515 1.352089 3.591953 3.738444 3.484895 17 C 6.259355 3.616193 3.612967 2.746996 3.659820 18 C 2.537978 6.260733 9.980204 4.400953 5.660591 19 C 6.536792 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661053 21 C 5.958773 3.844341 6.111219 4.205503 1.342007 22 C 1.711966 6.009110 10.154423 5.140238 5.872866 23 C 7.497864 3.590255 1.341071 4.994406 5.001143 24 C 3.979086 7.641952 11.141431 5.201266 6.619972 25 C 7.072221 5.396381 6.623931 4.017219 2.090271 26 C 4.702262 8.717128 12.437613 6.550921 7.703154 27 C 4.977247 8.088749 11.096373 4.950357 6.757562 28 C 6.077374 9.996821 13.545232 7.479423 8.732939 29 C 6.294724 9.451924 12.319161 6.119391 7.907801 30 C 6.767011 10.332611 13.496811 7.298358 8.829277 31 C 8.191564 11.724190 14.757903 8.525150 10.069800 32 H 2.767125 2.330292 6.076764 3.305078 4.107619 33 H 3.270261 3.895954 7.443229 2.597010 2.072897 34 H 3.416077 2.314083 6.347150 3.356093 2.059650 35 H 4.385228 4.943754 6.933965 2.538191 5.198796 36 H 4.784493 3.887805 5.443672 3.110907 5.176054 37 H 3.821735 4.585049 7.064805 3.852009 5.940642 38 H 5.207859 4.606869 6.389996 0.977358 2.436844 39 H 6.469662 4.494334 4.497723 2.325243 3.851211 40 H 6.938363 2.570340 2.609920 5.841463 5.229211 41 H 8.360995 5.195092 2.599159 4.755767 5.453667 42 H 5.866372 3.475891 6.139632 4.881687 2.131596 43 H 2.446067 6.819544 11.113697 6.185805 6.699393 44 H 8.005351 6.397224 7.120125 4.610693 3.131567 45 H 4.432917 8.676877 12.666681 7.031665 7.907747 46 H 4.909960 7.485552 10.183950 4.052611 6.152614 47 H 6.775319 10.844867 14.532404 8.508127 9.612557 48 H 7.118627 9.940259 12.447205 6.291028 8.248457 6 7 8 9 10 6 N 0.000000 7 N 5.089774 0.000000 8 N 6.962314 2.254271 0.000000 9 N 7.613656 10.720126 12.707114 0.000000 10 C 3.236118 2.974499 4.501569 10.399943 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588699 2.428991 3.609082 10.455335 1.547260 13 C 4.676353 3.424754 4.416829 11.842297 1.535094 14 C 3.025951 5.383634 7.030080 10.099345 2.553951 15 C 1.299056 4.887192 6.495511 8.873633 2.558866 16 C 5.525424 4.317840 4.703349 12.940529 2.577666 17 C 5.504853 3.703322 4.731738 12.237687 2.548779 18 C 1.377625 5.989784 7.754706 6.865811 4.444792 19 C 6.855859 5.240327 5.256021 14.237165 3.867889 20 C 6.839912 4.732894 5.278784 13.590717 3.844864 21 C 6.058810 2.198944 1.324499 12.298843 3.606747 22 C 2.315191 6.470875 7.940549 7.774517 4.816367 23 C 7.399911 5.388166 5.502550 14.509891 4.332982 24 C 2.454883 6.711311 8.606255 5.395748 5.557901 25 C 6.398734 1.323689 1.353553 11.755360 4.127486 26 C 3.746161 7.843380 9.620049 4.833160 6.829808 27 C 2.830905 6.581765 8.659837 4.833696 5.643398 28 C 4.880749 8.714226 10.557469 3.511202 7.934431 29 C 4.216564 7.593157 9.686699 3.511404 6.934843 30 C 5.074062 8.606726 10.592813 2.591969 7.985357 31 C 6.468612 9.742971 11.734431 1.163411 9.304346 32 H 3.329294 4.966595 6.102442 10.940508 2.143366 33 H 2.969611 2.734580 4.159821 9.483079 2.160987 34 H 4.073814 3.303558 3.919815 11.139356 2.194416 35 H 2.799434 5.293517 7.178720 9.319625 2.834081 36 H 4.064419 5.510557 6.986970 11.066621 2.768379 37 H 3.256805 6.387291 7.988639 10.134002 3.502403 38 H 3.793488 1.917584 4.052117 9.746491 1.934177 39 H 5.279788 3.545460 4.959675 11.539047 2.710647 40 H 7.586654 6.078348 5.814867 15.074840 4.730523 41 H 7.581826 5.306064 5.861901 14.000975 4.714302 42 H 6.412376 3.228129 2.153226 12.904762 4.016949 43 H 3.359316 7.332642 8.684126 7.746325 5.836284 44 H 7.099974 2.103223 2.150471 11.915448 4.961059 45 H 4.111233 8.212584 9.824484 5.633536 7.107028 46 H 2.449647 5.895710 8.055571 5.652301 4.884086 47 H 5.847289 9.635886 11.396618 3.494429 8.904204 48 H 4.844802 7.772571 9.929872 3.495001 7.274335 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531156 3.906225 3.070549 0.000000 15 C 1.505915 2.910926 3.876382 2.488147 0.000000 16 C 3.157681 3.105508 1.395984 3.814830 4.491106 17 C 3.574819 3.638272 1.397084 3.634969 4.922862 18 C 3.676253 4.457507 5.915107 4.280827 2.221027 19 C 4.438874 4.407601 2.451923 4.834516 5.829652 20 C 4.749214 4.804648 2.442783 4.687741 6.175915 21 C 4.910039 2.533987 3.634461 6.129082 5.439312 22 C 3.914219 4.586003 6.197346 4.757943 2.438770 23 C 5.074128 5.089101 2.797996 5.178457 6.532462 24 C 4.942932 5.584292 7.054911 5.333695 3.585189 25 C 5.644457 3.479006 4.239411 6.575181 6.147392 26 C 6.174396 6.688644 8.337758 6.626534 4.732203 27 C 5.224117 5.879835 7.088052 5.358376 4.123977 28 C 7.366482 7.826653 9.445934 7.698508 5.979960 29 C 6.587029 7.145061 8.358305 6.633194 5.509673 30 C 7.549176 8.031800 9.460654 7.706547 6.310352 31 C 8.923595 9.356362 10.761266 9.011705 7.720726 32 H 1.094141 2.814851 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150205 2.577937 34 H 2.768170 1.089816 2.828858 4.236815 3.133915 35 H 2.167550 4.191157 3.542740 1.090972 2.748348 36 H 2.172171 4.239804 2.696159 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718950 38 H 3.222967 2.410524 2.732880 3.787455 3.751567 39 H 3.767041 3.870679 2.131130 3.654325 4.951820 40 H 5.147833 5.092879 3.427757 5.607724 6.468714 41 H 5.633869 5.711213 3.427796 5.397228 7.034107 42 H 5.103302 2.873507 3.943809 6.408257 5.626388 43 H 4.947948 5.465525 7.199440 5.796882 3.498535 44 H 6.490811 4.462057 5.036965 7.289593 6.982591 45 H 6.362581 6.833689 8.594218 6.948804 4.863917 46 H 4.571323 5.317914 6.258467 4.576886 3.717022 47 H 8.305935 8.710413 10.422281 8.681976 6.876317 48 H 7.049436 7.600300 8.617995 6.949390 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648156 6.826299 0.000000 19 C 1.385344 2.783685 8.007251 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782365 4.309041 6.828283 4.544215 4.997710 22 C 6.662792 7.301170 1.373794 8.015703 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925627 7.810051 1.470282 9.276381 9.178205 25 C 4.912533 4.341972 7.251143 5.585456 5.076435 26 C 9.127002 9.158041 2.511219 10.493988 10.524770 27 C 8.142668 7.608420 2.482822 9.441242 8.976461 28 C 10.326772 10.156551 3.780605 11.685645 11.535625 29 C 9.464196 8.777864 3.762843 10.745978 10.135731 30 C 10.483983 9.991999 4.273870 11.806144 11.364951 31 C 11.830751 11.211228 5.702409 13.138380 12.574324 32 H 2.737853 3.859110 4.307596 3.969870 4.826645 33 H 4.140044 4.492532 3.632652 5.471896 5.749117 34 H 2.893292 4.121992 4.799246 4.169380 5.116497 35 H 4.550601 3.846174 4.098474 5.568711 4.994153 36 H 3.347441 3.009945 5.347785 4.129442 3.849078 37 H 4.527760 4.636980 4.296851 5.489769 5.580046 38 H 4.022890 2.899623 4.939127 5.077611 4.220349 39 H 3.352806 1.084095 6.620286 3.867723 2.148173 40 H 2.152978 3.867071 8.657558 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715676 4.803221 7.103216 4.406084 5.371579 43 H 7.581588 8.340985 2.220599 8.923556 9.593705 44 H 5.798800 4.892123 7.953630 6.368394 5.533183 45 H 9.239620 9.540154 2.745860 10.611022 10.882771 46 H 7.393680 6.663140 2.671016 8.644894 8.016459 47 H 11.250684 11.179923 4.655730 12.619317 12.558672 48 H 9.812827 8.870163 4.630147 11.038676 10.193141 21 22 23 24 25 21 C 0.000000 22 C 6.876660 0.000000 23 C 5.078182 8.854900 0.000000 24 C 7.824611 2.538564 9.812298 0.000000 25 C 2.091044 7.662744 5.632865 7.947984 0.000000 26 C 8.829391 3.025449 11.106022 1.403795 9.023746 27 C 8.036896 3.778160 9.784884 1.403225 7.812244 28 C 9.876212 4.409443 12.213779 2.425971 9.857523 29 C 9.171698 4.960038 11.020398 2.426864 8.756762 30 C 10.036709 5.219097 12.180708 2.803780 9.740298 31 C 11.265914 6.624003 13.452537 4.232337 10.820552 32 H 4.950254 4.211220 4.844611 5.688424 6.038150 33 H 3.198083 3.824764 6.131997 4.665100 3.871317 34 H 2.646750 4.615214 5.107987 6.066496 4.137748 35 H 6.410844 4.871566 5.727240 4.901594 6.527969 36 H 6.153628 5.781594 4.315868 6.398563 6.582420 37 H 7.009736 4.634221 5.932765 5.355328 7.593267 38 H 3.677088 5.671034 5.124261 5.635900 3.138828 39 H 4.687613 7.285938 3.372894 7.435121 4.276386 40 H 5.058646 8.515412 2.162745 9.990326 6.336677 41 H 5.779239 9.439997 2.145544 9.850806 5.539163 42 H 1.081145 6.945191 5.176061 8.214231 3.150664 43 H 7.614916 1.080595 9.826308 2.948789 8.471265 44 H 3.136799 8.480336 6.223306 8.509496 1.081494 45 H 8.945827 2.727641 11.342271 2.165852 9.366132 46 H 7.472822 4.044677 8.889749 2.147374 7.148058 47 H 10.705026 5.068021 13.198555 3.408812 10.745023 48 H 9.528072 5.902218 11.180885 3.410001 8.893764 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141344 8.078519 7.520930 8.394568 33 H 5.708470 5.023780 6.822097 6.258366 7.064879 34 H 7.066139 6.560753 8.294005 7.866619 8.653660 35 H 6.255860 4.668980 7.193446 5.858927 7.028324 36 H 7.707179 6.350285 8.764364 7.592831 8.719448 37 H 6.542115 5.514570 7.633463 6.769537 7.737434 38 H 6.934650 5.331847 7.797831 6.407237 7.572445 39 H 8.812578 7.055132 9.703364 8.132256 9.405400 40 H 11.149432 10.262825 12.389808 11.595004 12.599710 41 H 11.223670 9.517510 12.161545 10.599226 11.882325 42 H 9.151810 8.583990 10.278379 9.774480 10.567618 43 H 2.916967 4.325221 4.253997 5.325393 5.300531 44 H 9.582627 8.226129 10.304311 9.050274 10.063778 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384831 3.251646 0.000000 34 H 10.016984 2.606215 1.778850 0.000000 35 H 8.269225 3.059450 4.266825 4.749618 0.000000 36 H 9.998129 2.496746 4.716834 4.526854 1.776020 37 H 9.044967 2.473781 4.854942 4.877592 1.774120 38 H 8.742522 4.034329 2.601247 3.460971 3.493050 39 H 10.555994 4.319702 4.530221 4.581098 3.546424 40 H 13.958621 4.494195 6.149632 4.650788 6.437651 41 H 13.028852 5.806661 6.602041 6.115929 5.556285 42 H 11.842619 4.914947 3.580115 2.546624 6.846558 43 H 6.634818 5.143027 4.667066 5.398036 5.927130 44 H 11.047547 6.969084 4.766396 5.189974 7.122487 45 H 4.580813 6.844863 5.865877 7.050684 6.737478 46 H 4.596481 5.573977 4.588220 6.089799 3.781740 47 H 2.676233 8.956400 7.684976 9.113137 8.222545 48 H 2.676185 8.049024 6.780400 8.413832 6.059049 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990477 4.822313 0.000000 39 H 3.172068 4.712611 2.411790 0.000000 40 H 4.930471 6.132237 6.056360 4.951074 0.000000 41 H 4.521866 6.288922 4.768182 2.498499 4.300607 42 H 6.420131 7.187039 4.508409 5.357721 4.702280 43 H 6.815461 5.592501 6.667485 8.347231 9.355087 44 H 7.266485 8.339002 3.662842 4.660628 7.154875 45 H 8.032690 6.783837 7.431893 9.306702 11.177770 46 H 5.499935 4.866886 4.470412 6.054659 9.518178 47 H 9.758748 8.563453 8.810112 10.753463 13.285555 48 H 7.825629 7.159764 6.524772 8.119454 11.945107 41 42 43 44 45 41 H 0.000000 42 H 6.242874 0.000000 43 H 10.485524 7.610383 0.000000 44 H 5.806683 4.167878 9.291126 0.000000 45 H 11.654242 9.146139 2.249349 10.006696 0.000000 46 H 8.509537 8.080258 4.798976 7.538803 4.298493 47 H 13.206997 11.060167 4.700284 11.197294 2.451451 48 H 10.551830 10.217350 6.348166 9.072704 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741427 0.0622862 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2519703461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1345 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3528 232. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000444 -0.000003123 -0.000002139 2 9 0.000000301 -0.000002317 -0.000000757 3 9 -0.000000164 0.000001424 -0.000000229 4 8 -0.000000184 0.000001434 0.000000575 5 7 -0.000000072 -0.000001020 0.000003030 6 7 0.000000129 -0.000000271 -0.000001398 7 7 -0.000000131 0.000000338 0.000003705 8 7 -0.000000100 -0.000001158 0.000005304 9 7 -0.000000246 0.000002427 -0.000000027 10 6 -0.000000013 0.000000055 0.000000115 11 6 0.000000034 -0.000000345 -0.000001671 12 6 0.000000119 -0.000001347 0.000001306 13 6 -0.000000076 0.000000444 -0.000000075 14 6 -0.000000020 0.000001084 -0.000002880 15 6 0.000000213 -0.000001083 -0.000001603 16 6 0.000000043 -0.000000767 -0.000000429 17 6 -0.000000208 0.000001983 0.000000376 18 6 0.000000105 -0.000001181 -0.000001468 19 6 0.000000133 -0.000000471 -0.000000467 20 6 -0.000000329 0.000002350 0.000000269 21 6 0.000000128 -0.000001887 0.000003837 22 6 0.000000426 -0.000002846 -0.000001836 23 6 -0.000000108 0.000001134 -0.000000189 24 6 0.000000115 -0.000000456 -0.000001129 25 6 -0.000000206 0.000000312 0.000005109 26 6 0.000000211 -0.000001362 -0.000001249 27 6 -0.000000111 0.000001240 -0.000000812 28 6 0.000000103 -0.000000613 -0.000000990 29 6 -0.000000154 0.000001944 -0.000000406 30 6 -0.000000036 0.000001067 -0.000000641 31 6 -0.000000373 0.000001736 -0.000000168 32 1 0.000000257 -0.000001357 -0.000002138 33 1 0.000000124 -0.000001486 0.000001442 34 1 0.000000272 -0.000002496 0.000000869 35 1 -0.000000155 0.000002073 -0.000002442 36 1 -0.000000068 0.000001586 -0.000002902 37 1 0.000000057 0.000000738 -0.000004097 38 1 -0.000000250 0.000001564 0.000001804 39 1 -0.000000367 0.000002949 0.000000647 40 1 0.000000196 -0.000001441 -0.000000841 41 1 -0.000000448 0.000003586 0.000000513 42 1 0.000000255 -0.000003001 0.000003382 43 1 0.000000548 -0.000003819 -0.000001974 44 1 -0.000000358 0.000001205 0.000006054 45 1 0.000000379 -0.000002637 -0.000001571 46 1 -0.000000198 0.000001917 -0.000000635 47 1 0.000000182 -0.000001346 -0.000001049 48 1 -0.000000397 0.000003241 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006054 RMS 0.000001642 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 0.000000024 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= 5.46D-12 DEPred=-2.62D-11 R=-2.09D-01 Trust test=-2.09D-01 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.01220679D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66830 0.33170 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 0.00000 -0.00000 0.00000 0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 -0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 -0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 -0.00000 0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 -0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 -0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 -0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 -0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 -0.00000 0.00000 0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 -0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 0.00000 -0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 -0.00000 0.00000 0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 0.00000 -0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 -0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 -0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 -0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 -0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 -0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 -0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 -0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 -0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 -0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 -0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 -0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 0.00000 -0.00000 0.00000 0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 -0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 -0.00000 0.00000 0.00000 2.10215 A71 2.07100 0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 -0.00000 0.00000 0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 -0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 -0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 -0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 -0.00000 0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 -0.00000 0.00000 0.00000 1.39687 D8 3.11396 0.00000 -0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 -0.00000 0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 0.00000 0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 -0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 -0.00000 -0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 0.00000 -0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 -0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 -0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 -0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 -0.00000 0.00000 0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 -0.00000 0.00000 0.00000 -0.92454 D31 1.24659 0.00000 -0.00000 0.00000 0.00000 1.24660 D32 -2.98885 -0.00000 -0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 -0.00000 0.00000 0.00000 -2.99464 D34 -0.82351 0.00000 -0.00000 0.00000 0.00000 -0.82350 D35 1.22423 -0.00000 -0.00000 0.00000 0.00000 1.22424 D36 1.17167 0.00000 -0.00000 0.00000 0.00000 1.17167 D37 -2.94039 0.00000 -0.00000 0.00000 0.00000 -2.94038 D38 -0.89265 -0.00000 -0.00000 0.00000 0.00000 -0.89264 D39 1.15748 0.00000 0.00000 -0.00000 -0.00000 1.15748 D40 -0.92716 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 -0.00000 0.00000 0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 -0.00000 0.00000 0.00000 -0.98933 D53 2.15723 0.00000 -0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 -0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 -0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 -0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 -0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 -0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 -0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 -0.00000 0.00000 0.00000 -1.02574 D63 1.92718 -0.00000 -0.00000 0.00001 0.00000 1.92718 D64 -1.24575 -0.00000 -0.00000 0.00001 0.00001 -1.24574 D65 -2.17267 -0.00000 -0.00000 0.00001 0.00000 -2.17266 D66 0.93759 -0.00000 -0.00000 0.00001 0.00001 0.93759 D67 -0.11052 -0.00000 -0.00000 0.00001 0.00000 -0.11052 D68 2.99973 0.00000 -0.00000 0.00001 0.00001 2.99974 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 -0.00000 0.00000 0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 -0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 -0.00000 0.00000 0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12051 -0.00000 -0.00001 -0.00001 -0.00002 -3.12053 D90 0.02140 -0.00000 -0.00001 -0.00000 -0.00002 0.02138 D91 0.01996 -0.00000 -0.00001 -0.00000 -0.00002 0.01995 D92 -3.12131 -0.00000 -0.00001 -0.00000 -0.00002 -3.12133 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14086 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 -0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 -0.00000 0.00000 0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 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 0.000013 0.000004 NO Predicted change in Energy=-3.229445D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713795 2.562424 2 9 0 -3.569248 -1.143960 1.731351 3 9 0 -7.010175 -1.112386 -1.438995 4 8 0 -0.873667 0.291265 -1.258018 5 7 0 -2.131461 2.040654 0.731691 6 7 0 1.550470 -1.017450 0.229471 7 7 0 -1.824189 2.743502 -0.380964 8 7 0 -3.485728 3.761326 0.752643 9 7 0 8.661931 0.927563 -1.671006 10 6 0 -1.561456 -0.209442 -0.138602 11 6 0 -0.886587 -1.561876 0.255934 12 6 0 -1.438697 0.801548 1.026234 13 6 0 -3.038261 -0.457415 -0.476342 14 6 0 -0.805194 -2.513046 -0.941184 15 6 0 0.478582 -1.382901 0.865904 16 6 0 -3.968997 -0.908061 0.461431 17 6 0 -3.519367 -0.241668 -1.770110 18 6 0 2.652343 -0.968160 1.054877 19 6 0 -5.304113 -1.135605 0.170111 20 6 0 -4.850933 -0.455909 -2.113844 21 6 0 -3.122953 2.659232 1.391455 22 6 0 2.404349 -1.315420 2.360718 23 6 0 -5.722301 -0.899858 -1.131290 24 6 0 3.949163 -0.565486 0.491104 25 6 0 -2.666634 3.762963 -0.324941 26 6 0 5.113452 -0.519678 1.274029 27 6 0 4.034987 -0.215426 -0.865043 28 6 0 6.325587 -0.136968 0.724159 29 6 0 5.242170 0.168900 -1.426833 30 6 0 6.397470 0.210540 -0.633509 31 6 0 7.645514 0.605717 -1.205347 32 1 0 -1.526745 -2.011922 1.020656 33 1 0 -0.380792 1.026748 1.183417 34 1 0 -1.859959 0.400828 1.948005 35 1 0 -0.152250 -2.099664 -1.711249 36 1 0 -1.796760 -2.677395 -1.370574 37 1 0 -0.403621 -3.479059 -0.624242 38 1 0 -1.072802 1.246456 -1.314451 39 1 0 -2.815691 0.097138 -2.521984 40 1 0 -5.988984 -1.484012 0.933925 41 1 0 -5.210753 -0.284927 -3.122153 42 1 0 -3.536283 2.282156 2.316574 43 1 0 3.087457 -1.360528 3.196788 44 1 0 -2.681026 4.529535 -1.087693 45 1 0 5.079866 -0.785924 2.325180 46 1 0 3.137078 -0.249166 -1.471465 47 1 0 7.218663 -0.105726 1.339033 48 1 0 5.296499 0.437577 -2.476497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610605 4.273448 6.297596 0.000000 5 N 5.075407 3.634325 6.201240 2.932806 0.000000 6 N 2.562361 5.336962 8.722238 3.130782 4.812571 7 N 5.930088 4.755993 6.548416 2.772397 1.351449 8 N 7.155945 5.002667 6.401412 4.786120 2.189792 9 N 9.352613 12.863475 15.806015 9.565723 11.113471 10 C 3.861223 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369706 2.392979 3.841130 12 C 3.672113 2.970091 6.386067 2.407791 1.449849 13 C 5.017565 2.372172 4.139056 2.420126 2.919243 14 C 3.916352 4.081279 6.380552 2.822983 5.029282 15 C 1.749924 4.146205 7.840103 3.023649 4.307095 16 C 5.229514 1.352089 3.591953 3.738444 3.484896 17 C 6.259356 3.616193 3.612967 2.746995 3.659820 18 C 2.537978 6.260728 9.980203 4.400952 5.660582 19 C 6.536791 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661054 21 C 5.958777 3.844344 6.111222 4.205504 1.342007 22 C 1.711966 6.009106 10.154422 5.140241 5.872864 23 C 7.497863 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641947 11.141430 5.201263 6.619958 25 C 7.072225 5.396383 6.623933 4.017220 2.090271 26 C 4.702261 8.717118 12.437609 6.550915 7.703129 27 C 4.977247 8.088746 11.096375 4.950358 6.757554 28 C 6.077373 9.996811 13.545228 7.479416 8.732913 29 C 6.294724 9.451921 12.319163 6.119390 7.907789 30 C 6.767010 10.332604 13.496810 7.298353 8.829256 31 C 8.191563 11.724183 14.757903 8.525145 10.069777 32 H 2.767124 2.330293 6.076763 3.305078 4.107622 33 H 3.270266 3.895954 7.443228 2.597011 2.072897 34 H 3.416080 2.314083 6.347149 3.356093 2.059650 35 H 4.385225 4.943757 6.933972 2.538189 5.198795 36 H 4.784491 3.887811 5.443677 3.110902 5.176053 37 H 3.821732 4.585052 7.064808 3.852007 5.940642 38 H 5.207863 4.606869 6.389995 0.977358 2.436844 39 H 6.469664 4.494334 4.497723 2.325242 3.851212 40 H 6.938361 2.570340 2.609920 5.841463 5.229211 41 H 8.360995 5.195092 2.599159 4.755766 5.453667 42 H 5.866376 3.475895 6.139636 4.881688 2.131596 43 H 2.446067 6.819540 11.113695 6.185808 6.699392 44 H 8.005356 6.397226 7.120127 4.610693 3.131567 45 H 4.432916 8.676865 12.666676 7.031657 7.907717 46 H 4.909960 7.485553 10.183955 4.052617 6.152616 47 H 6.775318 10.844855 14.532400 8.508119 9.612525 48 H 7.118627 9.940258 12.447209 6.291029 8.248450 6 7 8 9 10 6 N 0.000000 7 N 5.089766 0.000000 8 N 6.962305 2.254271 0.000000 9 N 7.613656 10.720101 12.707081 0.000000 10 C 3.236115 2.974499 4.501570 10.399936 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588691 2.428991 3.609082 10.455318 1.547260 13 C 4.676352 3.424754 4.416832 11.842292 1.535094 14 C 3.025953 5.383632 7.030082 10.099351 2.553951 15 C 1.299056 4.887192 6.495510 8.873633 2.558866 16 C 5.525422 4.317840 4.703352 12.940524 2.577667 17 C 5.504853 3.703322 4.731741 12.237685 2.548779 18 C 1.377625 5.989776 7.754695 6.865810 4.444789 19 C 6.855858 5.240327 5.256025 14.237161 3.867889 20 C 6.839913 4.732893 5.278788 13.590717 3.844864 21 C 6.058802 2.198944 1.324499 12.298814 3.606748 22 C 2.315191 6.470873 7.940545 7.774516 4.816367 23 C 7.399911 5.388166 5.502553 14.509889 4.332982 24 C 2.454883 6.711297 8.606236 5.395748 5.557897 25 C 6.398726 1.323689 1.353553 11.755330 4.127486 26 C 3.746161 7.843355 9.620017 4.833160 6.829800 27 C 2.830905 6.581757 8.659827 4.833696 5.643396 28 C 4.880749 8.714199 10.557434 3.511202 7.934422 29 C 4.216564 7.593145 9.686683 3.511404 6.934840 30 C 5.074062 8.606705 10.592785 2.591969 7.985350 31 C 6.468612 9.742947 11.734400 1.163411 9.304339 32 H 3.329294 4.966596 6.102445 10.940509 2.143367 33 H 2.969601 2.734580 4.159820 9.483059 2.160987 34 H 4.073807 3.303558 3.919816 11.139339 2.194416 35 H 2.799435 5.293515 7.178721 9.319631 2.834082 36 H 4.064420 5.510554 6.986973 11.066626 2.768378 37 H 3.256811 6.387290 7.988640 10.134015 3.502403 38 H 3.793484 1.917584 4.052118 9.746479 1.934177 39 H 5.279789 3.545460 4.959678 11.539045 2.710647 40 H 7.586653 6.078349 5.814871 15.074836 4.730523 41 H 7.581828 5.306064 5.861904 14.000976 4.714302 42 H 6.412367 3.228129 2.153226 12.904733 4.016950 43 H 3.359316 7.332643 8.684123 7.746324 5.836285 44 H 7.099966 2.103223 2.150471 11.915416 4.961059 45 H 4.111233 8.212554 9.824446 5.633536 7.107018 46 H 2.449646 5.895713 8.055573 5.652301 4.884089 47 H 5.847289 9.635854 11.396575 3.494430 8.904193 48 H 4.844801 7.772564 9.929862 3.495001 7.274334 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070551 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814834 4.491106 17 C 3.574819 3.638272 1.397084 3.634971 4.922863 18 C 3.676253 4.457499 5.915105 4.280829 2.221027 19 C 4.438874 4.407601 2.451923 4.834521 5.829652 20 C 4.749215 4.804647 2.442783 4.687744 6.175916 21 C 4.910040 2.533988 3.634464 6.129084 5.439310 22 C 3.914220 4.586001 6.197345 4.757944 2.438770 23 C 5.074129 5.089101 2.797995 5.178461 6.532462 24 C 4.942932 5.584280 7.054908 5.333699 3.585189 25 C 5.644457 3.479006 4.239413 6.575181 6.147391 26 C 6.174396 6.688625 8.337752 6.626542 4.732203 27 C 5.224117 5.879828 7.088052 5.358377 4.123978 28 C 7.366482 7.826632 9.445927 7.698516 5.979959 29 C 6.587029 7.145052 8.358304 6.633197 5.509673 30 C 7.549176 8.031784 9.460650 7.706553 6.310352 31 C 8.923595 9.356346 10.761262 9.011711 7.720726 32 H 1.094141 2.814853 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150203 2.577935 34 H 2.768170 1.089816 2.828858 4.236816 3.133913 35 H 2.167550 4.191156 3.542744 1.090972 2.748348 36 H 2.172171 4.239804 2.696161 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222966 2.410524 2.732880 3.787453 3.751567 39 H 3.767041 3.870679 2.131130 3.654324 4.951821 40 H 5.147834 5.092879 3.427757 5.607729 6.468714 41 H 5.633869 5.711213 3.427796 5.397230 7.034108 42 H 5.103304 2.873507 3.943812 6.408260 5.626386 43 H 4.947948 5.465524 7.199439 5.796882 3.498536 44 H 6.490811 4.462057 5.036967 7.289592 6.982590 45 H 6.362581 6.833666 8.594210 6.948814 4.863916 46 H 4.571323 5.317915 6.258471 4.576883 3.717022 47 H 8.305935 8.710389 10.422273 8.681985 6.876317 48 H 7.049436 7.600294 8.617997 6.949390 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648153 6.826298 0.000000 19 C 1.385344 2.783685 8.007249 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782368 4.309043 6.828272 4.544219 4.997713 22 C 6.662790 7.301170 1.373794 8.015701 8.567355 23 C 2.368734 2.386257 8.655556 1.387120 1.386284 24 C 7.925623 7.810050 1.470282 9.276378 9.178205 25 C 4.912535 4.341974 7.251134 5.585458 5.076437 26 C 9.126995 9.158037 2.511219 10.493982 10.524767 27 C 8.142667 7.608422 2.482822 9.441242 8.976463 28 C 10.326765 10.156547 3.780605 11.685639 11.535622 29 C 9.464195 8.777866 3.762844 10.745978 10.135733 30 C 10.483979 9.991997 4.273869 11.806141 11.364951 31 C 11.830746 11.211226 5.702408 13.138376 12.574323 32 H 2.737853 3.859109 4.307596 3.969870 4.826644 33 H 4.140044 4.492533 3.632642 5.471896 5.749118 34 H 2.893291 4.121991 4.799237 4.169379 5.116496 35 H 4.550606 3.846178 4.098475 5.568717 4.994159 36 H 3.347447 3.009945 5.347787 4.129449 3.849080 37 H 4.527762 4.636981 4.296856 5.489772 5.580048 38 H 4.022890 2.899623 4.939124 5.077611 4.220349 39 H 3.352806 1.084095 6.620286 3.867723 2.148174 40 H 2.152978 3.867071 8.657556 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715680 4.803224 7.103205 4.406088 5.371583 43 H 7.581586 8.340986 2.220599 8.923553 9.593705 44 H 5.798802 4.892125 7.953620 6.368396 5.533185 45 H 9.239610 9.540148 2.745860 10.611014 10.882766 46 H 7.393683 6.663145 2.671016 8.644898 8.016465 47 H 11.250675 11.179917 4.655730 12.619309 12.558668 48 H 9.812828 8.870166 4.630147 11.038678 10.193145 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078185 8.854899 0.000000 24 C 7.824593 2.538564 9.812297 0.000000 25 C 2.091044 7.662742 5.632867 7.947967 0.000000 26 C 8.829362 3.025448 11.106018 1.403794 9.023717 27 C 8.036886 3.778161 9.784886 1.403225 7.812235 28 C 9.876180 4.409443 12.213774 2.425971 9.857491 29 C 9.171683 4.960038 11.020399 2.426864 8.756748 30 C 10.036684 5.219097 12.180707 2.803780 9.740273 31 C 11.265886 6.624002 13.452536 4.232337 10.820523 32 H 4.950258 4.211220 4.844610 5.688424 6.038152 33 H 3.198082 3.824761 6.131997 4.665085 3.871317 34 H 2.646750 4.615210 5.107986 6.066484 4.137748 35 H 6.410845 4.871565 5.727246 4.901597 6.527969 36 H 6.153631 5.781594 4.315873 6.398566 6.582419 37 H 7.009737 4.634222 5.932768 5.355337 7.593267 38 H 3.677088 5.671036 5.124261 5.635893 3.138828 39 H 4.687616 7.285939 3.372894 7.435120 4.276388 40 H 5.058649 8.515410 2.162745 9.990323 6.336679 41 H 5.779242 9.439998 2.145544 9.850807 5.539165 42 H 1.081145 6.945186 5.176065 8.214213 3.150664 43 H 7.614912 1.080595 9.826307 2.948789 8.471264 44 H 3.136799 8.480334 6.223307 8.509480 1.081494 45 H 8.945791 2.727640 11.342265 2.165853 9.366098 46 H 7.472823 4.044677 8.889753 2.147374 7.148061 47 H 10.704988 5.068020 13.198549 3.408811 10.744984 48 H 9.528063 5.902218 11.180889 3.410001 8.893755 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520930 8.394569 33 H 5.708447 5.023772 6.822073 6.258355 7.064861 34 H 7.066119 6.560746 8.293986 7.866610 8.653645 35 H 6.255866 4.668980 7.193453 5.858929 7.028329 36 H 7.707185 6.350286 8.764371 7.592832 8.719452 37 H 6.542130 5.514574 7.633479 6.769543 7.737446 38 H 6.934637 5.331845 7.797817 6.407232 7.572435 39 H 8.812575 7.055135 9.703361 8.132258 9.405399 40 H 11.149426 10.262825 12.389802 11.595004 12.599707 41 H 11.223669 9.517514 12.161544 10.599230 11.882327 42 H 9.151781 8.583980 10.278347 9.774465 10.567594 43 H 2.916966 4.325222 4.253996 5.325393 5.300530 44 H 9.582597 8.226120 10.304278 9.050259 10.063752 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397595 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384811 3.251648 0.000000 34 H 10.016968 2.606218 1.778850 0.000000 35 H 8.269229 3.059450 4.266822 4.749618 0.000000 36 H 9.998134 2.496746 4.716832 4.526855 1.776020 37 H 9.044980 2.473780 4.854941 4.877592 1.774120 38 H 8.742511 4.034330 2.601248 3.460971 3.493048 39 H 10.555993 4.319701 4.530221 4.581097 3.546427 40 H 13.958617 4.494195 6.149632 4.650788 6.437657 41 H 13.028853 5.806660 6.602041 6.115928 5.556291 42 H 11.842591 4.914952 3.580114 2.546624 6.846560 43 H 6.634818 5.143027 4.667066 5.398034 5.927128 44 H 11.047517 6.969086 4.766396 5.189974 7.122486 45 H 4.580812 6.844864 5.865850 7.050661 6.737485 46 H 4.596481 5.573977 4.588220 6.089799 3.781735 47 H 2.676233 8.956401 7.684949 9.113114 8.222553 48 H 2.676185 8.049024 6.780393 8.413826 6.059049 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990473 4.822311 0.000000 39 H 3.172065 4.712610 2.411790 0.000000 40 H 4.930478 6.132241 6.056360 4.951074 0.000000 41 H 4.521867 6.288924 4.768182 2.498500 4.300606 42 H 6.420136 7.187042 4.508409 5.357724 4.702284 43 H 6.815461 5.592501 6.667488 8.347233 9.355083 44 H 7.266484 8.339001 3.662842 4.660630 7.154877 45 H 8.032699 6.783855 7.431878 9.306697 11.177762 46 H 5.499931 4.866882 4.470417 6.054666 9.518181 47 H 9.758756 8.563472 8.810095 10.753458 13.285546 48 H 7.825628 7.159767 6.524771 8.119458 11.945109 41 42 43 44 45 41 H 0.000000 42 H 6.242878 0.000000 43 H 10.485525 7.610378 0.000000 44 H 5.806685 4.167878 9.291126 0.000000 45 H 11.654239 9.146103 2.249347 10.006660 0.000000 46 H 8.509544 8.080259 4.798977 7.538807 4.298494 47 H 13.206994 11.060128 4.700282 11.197254 2.451451 48 H 10.551836 10.217340 6.348167 9.072696 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741425 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2522779757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 462. Iteration 1 A*A^-1 deviation from orthogonality is 4.25D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 462. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3398 485. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000442 -0.000003146 -0.000002089 2 9 0.000000301 -0.000002299 -0.000000789 3 9 -0.000000180 0.000001436 -0.000000239 4 8 -0.000000214 0.000001528 0.000000629 5 7 0.000000020 -0.000000986 0.000002947 6 7 0.000000014 -0.000000187 -0.000001328 7 7 -0.000000154 0.000000366 0.000003758 8 7 0.000000029 -0.000001143 0.000005231 9 7 -0.000000329 0.000002388 0.000000020 10 6 -0.000000021 0.000000056 0.000000062 11 6 0.000000168 -0.000000397 -0.000001687 12 6 0.000000122 -0.000001373 0.000001302 13 6 -0.000000056 0.000000407 0.000000051 14 6 -0.000000035 0.000001100 -0.000002831 15 6 0.000000128 -0.000001074 -0.000001666 16 6 0.000000180 -0.000000765 -0.000000455 17 6 -0.000000234 0.000002007 0.000000350 18 6 0.000000301 -0.000001243 -0.000001449 19 6 0.000000037 -0.000000465 -0.000000538 20 6 -0.000000261 0.000002364 0.000000236 21 6 0.000000032 -0.000001842 0.000003800 22 6 0.000000366 -0.000002790 -0.000001823 23 6 -0.000000141 0.000001080 -0.000000100 24 6 0.000000080 -0.000000441 -0.000001201 25 6 -0.000000292 0.000000270 0.000005139 26 6 0.000000239 -0.000001354 -0.000001269 27 6 -0.000000111 0.000001193 -0.000000695 28 6 0.000000119 -0.000000646 -0.000000992 29 6 -0.000000267 0.000001963 -0.000000439 30 6 -0.000000144 0.000001013 -0.000000475 31 6 -0.000000057 0.000001853 -0.000000325 32 1 0.000000228 -0.000001335 -0.000002133 33 1 0.000000129 -0.000001497 0.000001426 34 1 0.000000258 -0.000002500 0.000000880 35 1 -0.000000163 0.000002068 -0.000002436 36 1 -0.000000092 0.000001571 -0.000002922 37 1 0.000000067 0.000000709 -0.000004106 38 1 -0.000000243 0.000001536 0.000001792 39 1 -0.000000380 0.000002952 0.000000639 40 1 0.000000205 -0.000001438 -0.000000837 41 1 -0.000000443 0.000003578 0.000000525 42 1 0.000000232 -0.000003039 0.000003443 43 1 0.000000490 -0.000003811 -0.000002048 44 1 -0.000000356 0.000001181 0.000006081 45 1 0.000000367 -0.000002667 -0.000001601 46 1 -0.000000219 0.000001916 -0.000000655 47 1 0.000000209 -0.000001349 -0.000001075 48 1 -0.000000369 0.000003253 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000020 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= -3.00D-11 DEPred=-3.23D-12 R= 9.29D+00 Trust test= 9.29D+00 RLast= 3.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-6.50029861D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83211 0.16789 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 -0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 -0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 0.00000 -0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 -0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 -0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 -0.00000 0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 -0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 0.00000 0.00000 1.90527 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 -0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 0.00000 -0.00000 0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 0.00000 -0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 -0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 -0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 -0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 0.00000 -0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 0.00000 0.00000 3.14047 D5 -2.80481 -0.00000 -0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 0.00000 -0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 -0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 -0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 -0.00000 -0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 -0.00000 -0.00000 -0.00000 1.24659 D32 -2.98885 -0.00000 -0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99464 -0.00000 -0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 -0.00000 -0.00000 -0.00000 -0.82351 D35 1.22424 -0.00000 -0.00000 -0.00000 -0.00000 1.22423 D36 1.17167 -0.00000 -0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 0.00000 -0.00000 -0.00000 -0.00000 -2.94039 D38 -0.89264 0.00000 -0.00000 -0.00000 -0.00000 -0.89265 D39 1.15748 -0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 0.00000 -0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98933 -0.00000 -0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 -0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 -0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 -0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.92718 -0.00000 -0.00000 -0.00001 -0.00001 1.92718 D64 -1.24574 -0.00000 -0.00000 -0.00001 -0.00001 -1.24575 D65 -2.17266 0.00000 -0.00000 -0.00001 -0.00001 -2.17267 D66 0.93759 -0.00000 -0.00000 -0.00001 -0.00001 0.93759 D67 -0.11052 0.00000 -0.00000 -0.00001 -0.00001 -0.11052 D68 2.99974 -0.00000 -0.00000 -0.00001 -0.00001 2.99973 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 -0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 -0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12053 0.00000 0.00000 0.00000 0.00000 -3.12053 D90 0.02138 0.00000 0.00000 0.00000 0.00000 0.02139 D91 0.01995 0.00000 0.00000 0.00000 0.00000 0.01995 D92 -3.12133 0.00000 0.00000 0.00000 0.00000 -3.12132 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 0.00000 -0.00000 0.00000 0.00199 D103 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 0.00000 -0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 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 0.000012 0.000004 NO Predicted change in Energy=-1.295019D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713774 2.562429 2 9 0 -3.569249 -1.143966 1.731347 3 9 0 -7.010169 -1.112399 -1.439007 4 8 0 -0.873667 0.291277 -1.258012 5 7 0 -2.131474 2.040656 0.731698 6 7 0 1.550473 -1.017443 0.229472 7 7 0 -1.824202 2.743509 -0.380954 8 7 0 -3.485750 3.761320 0.752649 9 7 0 8.661942 0.927531 -1.671016 10 6 0 -1.561457 -0.209435 -0.138599 11 6 0 -0.886584 -1.561868 0.255936 12 6 0 -1.438705 0.801553 1.026240 13 6 0 -3.038260 -0.457413 -0.476343 14 6 0 -0.805189 -2.513037 -0.941182 15 6 0 0.478584 -1.382890 0.865906 16 6 0 -3.968997 -0.908065 0.461427 17 6 0 -3.519364 -0.241664 -1.770112 18 6 0 2.652346 -0.968151 1.054878 19 6 0 -5.304111 -1.135614 0.170104 20 6 0 -4.850928 -0.455911 -2.113849 21 6 0 -3.122972 2.659227 1.391460 22 6 0 2.404350 -1.315403 2.360721 23 6 0 -5.722296 -0.899866 -1.131298 24 6 0 3.949168 -0.565485 0.491103 25 6 0 -2.666653 3.762965 -0.324932 26 6 0 5.113458 -0.519682 1.274026 27 6 0 4.034992 -0.215430 -0.865045 28 6 0 6.325595 -0.136980 0.724154 29 6 0 5.242177 0.168888 -1.426837 30 6 0 6.397478 0.210524 -0.633515 31 6 0 7.645524 0.605693 -1.205356 32 1 0 -1.526741 -2.011915 1.020658 33 1 0 -0.380801 1.026757 1.183425 34 1 0 -1.859967 0.400830 1.948009 35 1 0 -0.152247 -2.099652 -1.711247 36 1 0 -1.796755 -2.677389 -1.370571 37 1 0 -0.403612 -3.479049 -0.624241 38 1 0 -1.072806 1.246468 -1.314443 39 1 0 -2.815688 0.097146 -2.521983 40 1 0 -5.988982 -1.484026 0.933914 41 1 0 -5.210747 -0.284928 -3.122159 42 1 0 -3.536303 2.282146 2.316577 43 1 0 3.087458 -1.360508 3.196792 44 1 0 -2.681047 4.529538 -1.087682 45 1 0 5.079871 -0.785926 2.325178 46 1 0 3.137083 -0.249167 -1.471466 47 1 0 7.218672 -0.105741 1.339027 48 1 0 5.296507 0.437562 -2.476502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610600 4.273448 6.297597 0.000000 5 N 5.075400 3.634324 6.201240 2.932806 0.000000 6 N 2.562361 5.336965 8.722237 3.130784 4.812581 7 N 5.930080 4.755993 6.548416 2.772398 1.351449 8 N 7.155939 5.002664 6.401408 4.786119 2.189792 9 N 9.352613 12.863484 15.806018 9.565732 11.113501 10 C 3.861220 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392980 3.841130 12 C 3.672107 2.970090 6.386068 2.407791 1.449849 13 C 5.017564 2.372172 4.139056 2.420126 2.919243 14 C 3.916355 4.081275 6.380548 2.822986 5.029283 15 C 1.749924 4.146206 7.840103 3.023648 4.307097 16 C 5.229514 1.352089 3.591953 3.738444 3.484895 17 C 6.259354 3.616193 3.612967 2.746996 3.659820 18 C 2.537978 6.260733 9.980204 4.400953 5.660592 19 C 6.536791 2.333944 2.345295 4.868713 4.524346 20 C 7.405308 4.111162 2.355570 4.136345 4.661053 21 C 5.958770 3.844341 6.111219 4.205503 1.342007 22 C 1.711966 6.009109 10.154423 5.140238 5.872865 23 C 7.497863 3.590255 1.341071 4.994406 5.001143 24 C 3.979086 7.641953 11.141431 5.201267 6.619975 25 C 7.072218 5.396381 6.623931 4.017220 2.090271 26 C 4.702262 8.717126 12.437612 6.550919 7.703148 27 C 4.977247 8.088752 11.096376 4.950364 6.757575 28 C 6.077374 9.996819 13.545231 7.479422 8.732936 29 C 6.294724 9.451928 12.319165 6.119397 7.907813 30 C 6.767011 10.332612 13.496812 7.298361 8.829282 31 C 8.191564 11.724192 14.757905 8.525153 10.069806 32 H 2.767125 2.330291 6.076764 3.305078 4.107619 33 H 3.270259 3.895954 7.443228 2.597010 2.072897 34 H 3.416075 2.314083 6.347150 3.356093 2.059650 35 H 4.385228 4.943753 6.933965 2.538191 5.198796 36 H 4.784493 3.887804 5.443672 3.110907 5.176054 37 H 3.821737 4.585049 7.064805 3.852009 5.940642 38 H 5.207857 4.606869 6.389996 0.977358 2.436844 39 H 6.469662 4.494334 4.497723 2.325243 3.851211 40 H 6.938362 2.570340 2.609920 5.841463 5.229211 41 H 8.360995 5.195092 2.599159 4.755767 5.453667 42 H 5.866370 3.475891 6.139632 4.881687 2.131596 43 H 2.446067 6.819543 11.113696 6.185805 6.699392 44 H 8.005349 6.397224 7.120125 4.610693 3.131567 45 H 4.432917 8.676873 12.666679 7.031660 7.907733 46 H 4.909960 7.485558 10.183955 4.052624 6.152635 47 H 6.775319 10.844864 14.532403 8.508124 9.612549 48 H 7.118628 9.940265 12.447210 6.291038 8.248476 6 7 8 9 10 6 N 0.000000 7 N 5.089775 0.000000 8 N 6.962316 2.254271 0.000000 9 N 7.613657 10.720133 12.707122 0.000000 10 C 3.236118 2.974500 4.501569 10.399946 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588700 2.428991 3.609082 10.455340 1.547260 13 C 4.676354 3.424754 4.416829 11.842299 1.535094 14 C 3.025950 5.383634 7.030081 10.099343 2.553951 15 C 1.299056 4.887193 6.495511 8.873633 2.558866 16 C 5.525424 4.317840 4.703349 12.940531 2.577666 17 C 5.504853 3.703322 4.731738 12.237690 2.548779 18 C 1.377625 5.989785 7.754706 6.865811 4.444792 19 C 6.855859 5.240327 5.256021 14.237167 3.867889 20 C 6.839913 4.732893 5.278784 13.590720 3.844864 21 C 6.058812 2.198944 1.324499 12.298850 3.606747 22 C 2.315191 6.470874 7.940548 7.774517 4.816367 23 C 7.399912 5.388166 5.502549 14.509893 4.332982 24 C 2.454883 6.711313 8.606257 5.395748 5.557902 25 C 6.398736 1.323689 1.353553 11.755369 4.127486 26 C 3.746161 7.843373 9.620041 4.833160 6.829806 27 C 2.830905 6.581779 8.659852 4.833696 5.643403 28 C 4.880749 8.714222 10.557464 3.511202 7.934430 29 C 4.216564 7.593171 9.686714 3.511404 6.934848 30 C 5.074062 8.606731 10.592819 2.591969 7.985359 31 C 6.468612 9.742977 11.734438 1.163411 9.304348 32 H 3.329294 4.966595 6.102442 10.940508 2.143366 33 H 2.969613 2.734580 4.159821 9.483084 2.160987 34 H 4.073815 3.303558 3.919815 11.139360 2.194416 35 H 2.799433 5.293517 7.178720 9.319624 2.834081 36 H 4.064418 5.510557 6.986970 11.066619 2.768379 37 H 3.256805 6.387291 7.988639 10.133999 3.502403 38 H 3.793489 1.917585 4.052117 9.746496 1.934177 39 H 5.279789 3.545460 4.959675 11.539050 2.710647 40 H 7.586654 6.078348 5.814867 15.074842 4.730523 41 H 7.581827 5.306064 5.861900 14.000977 4.714302 42 H 6.412377 3.228129 2.153226 12.904769 4.016949 43 H 3.359316 7.332641 8.684124 7.746325 5.836284 44 H 7.099976 2.103223 2.150471 11.915458 4.961059 45 H 4.111233 8.212569 9.824468 5.633536 7.107023 46 H 2.449647 5.895734 8.055596 5.652301 4.884096 47 H 5.847289 9.635877 11.396607 3.494429 8.904201 48 H 4.844802 7.772593 9.929896 3.495001 7.274343 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070549 0.000000 15 C 1.505916 2.910926 3.876382 2.488147 0.000000 16 C 3.157681 3.105508 1.395984 3.814830 4.491106 17 C 3.574819 3.638272 1.397084 3.634969 4.922862 18 C 3.676253 4.457507 5.915108 4.280827 2.221027 19 C 4.438873 4.407601 2.451923 4.834516 5.829652 20 C 4.749215 4.804647 2.442783 4.687741 6.175915 21 C 4.910039 2.533987 3.634461 6.129082 5.439312 22 C 3.914219 4.586002 6.197345 4.757944 2.438770 23 C 5.074128 5.089101 2.797996 5.178457 6.532462 24 C 4.942932 5.584294 7.054912 5.333695 3.585189 25 C 5.644457 3.479006 4.239411 6.575181 6.147392 26 C 6.174396 6.688640 8.337757 6.626537 4.732203 27 C 5.224117 5.879844 7.088056 5.358371 4.123978 28 C 7.366482 7.826650 9.445933 7.698510 5.979960 29 C 6.587029 7.145070 8.358309 6.633190 5.509674 30 C 7.549176 8.031804 9.460656 7.706546 6.310352 31 C 8.923596 9.356367 10.761269 9.011704 7.720726 32 H 1.094141 2.814851 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150205 2.577937 34 H 2.768170 1.089816 2.828858 4.236815 3.133915 35 H 2.167550 4.191157 3.542740 1.090972 2.748348 36 H 2.172171 4.239804 2.696159 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718951 38 H 3.222967 2.410524 2.732880 3.787455 3.751567 39 H 3.767041 3.870679 2.131130 3.654325 4.951821 40 H 5.147832 5.092879 3.427757 5.607724 6.468714 41 H 5.633869 5.711213 3.427796 5.397228 7.034108 42 H 5.103302 2.873507 3.943809 6.408257 5.626388 43 H 4.947948 5.465524 7.199439 5.796883 3.498535 44 H 6.490811 4.462057 5.036965 7.289593 6.982591 45 H 6.362581 6.833679 8.594214 6.948810 4.863917 46 H 4.571323 5.317931 6.258475 4.576878 3.717022 47 H 8.305936 8.710407 10.422279 8.681979 6.876317 48 H 7.049436 7.600314 8.618002 6.949383 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648156 6.826299 0.000000 19 C 1.385344 2.783685 8.007251 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782365 4.309040 6.828283 4.544215 4.997710 22 C 6.662792 7.301170 1.373794 8.015703 8.567354 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925627 7.810052 1.470282 9.276381 9.178206 25 C 4.912533 4.341971 7.251144 5.585456 5.076435 26 C 9.127001 9.158039 2.511219 10.493987 10.524768 27 C 8.142672 7.608424 2.482822 9.441245 8.976464 28 C 10.326771 10.156551 3.780606 11.685644 11.535624 29 C 9.464200 8.777869 3.762844 10.745982 10.135735 30 C 10.483985 9.992001 4.273870 11.806145 11.364953 31 C 11.830753 11.211230 5.702409 13.138382 12.574326 32 H 2.737853 3.859110 4.307596 3.969870 4.826645 33 H 4.140044 4.492532 3.632653 5.471896 5.749117 34 H 2.893291 4.121992 4.799246 4.169380 5.116496 35 H 4.550601 3.846174 4.098474 5.568711 4.994154 36 H 3.347441 3.009945 5.347785 4.129442 3.849078 37 H 4.527759 4.636980 4.296851 5.489769 5.580046 38 H 4.022890 2.899623 4.939127 5.077611 4.220349 39 H 3.352806 1.084095 6.620286 3.867723 2.148173 40 H 2.152978 3.867071 8.657558 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715676 4.803221 7.103217 4.406084 5.371579 43 H 7.581588 8.340985 2.220599 8.923555 9.593704 44 H 5.798800 4.892122 7.953630 6.368394 5.533182 45 H 9.239616 9.540150 2.745860 10.611018 10.882768 46 H 7.393686 6.663147 2.671016 8.644900 8.016465 47 H 11.250681 11.179921 4.655730 12.619315 12.558671 48 H 9.812833 8.870169 4.630147 11.038682 10.193147 21 22 23 24 25 21 C 0.000000 22 C 6.876659 0.000000 23 C 5.078182 8.854900 0.000000 24 C 7.824613 2.538564 9.812299 0.000000 25 C 2.091044 7.662743 5.632865 7.947986 0.000000 26 C 8.829384 3.025449 11.106021 1.403795 9.023739 27 C 8.036909 3.778161 9.784887 1.403225 7.812259 28 C 9.876208 4.409443 12.213778 2.425971 9.857519 29 C 9.171711 4.960038 11.020401 2.426864 8.756779 30 C 10.036714 5.219097 12.180710 2.803780 9.740305 31 C 11.265920 6.624003 13.452539 4.232337 10.820560 32 H 4.950254 4.211220 4.844611 5.688424 6.038150 33 H 3.198083 3.824762 6.131997 4.665102 3.871317 34 H 2.646750 4.615213 5.107986 6.066497 4.137748 35 H 6.410844 4.871567 5.727240 4.901594 6.527970 36 H 6.153628 5.781594 4.315868 6.398562 6.582420 37 H 7.009736 4.634222 5.932765 5.355327 7.593267 38 H 3.677088 5.671034 5.124261 5.635902 3.138828 39 H 4.687613 7.285938 3.372894 7.435122 4.276386 40 H 5.058646 8.515412 2.162745 9.990326 6.336677 41 H 5.779239 9.439997 2.145544 9.850807 5.539163 42 H 1.081145 6.945190 5.176061 8.214233 3.150664 43 H 7.614915 1.080595 9.826308 2.948789 8.471264 44 H 3.136799 8.480335 6.223305 8.509499 1.081494 45 H 8.945812 2.727641 11.342268 2.165852 9.366117 46 H 7.472843 4.044677 8.889754 2.147374 7.148084 47 H 10.705017 5.068021 13.198553 3.408812 10.745013 48 H 9.528092 5.902219 11.180890 3.410001 8.893788 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141344 8.078519 7.520930 8.394568 33 H 5.708465 5.023792 6.822093 6.258377 7.064883 34 H 7.066134 6.560761 8.294003 7.866628 8.653663 35 H 6.255863 4.668975 7.193448 5.858923 7.028323 36 H 7.707181 6.350281 8.764366 7.592827 8.719447 37 H 6.542120 5.514562 7.633466 6.769529 7.737432 38 H 6.934646 5.331857 7.797829 6.407247 7.572449 39 H 8.812577 7.055137 9.703363 8.132261 9.405402 40 H 11.149431 10.262828 12.389808 11.595008 12.599712 41 H 11.223670 9.517514 12.161545 10.599230 11.882328 42 H 9.151804 8.584003 10.278375 9.774493 10.567623 43 H 2.916966 4.325222 4.253997 5.325393 5.300531 44 H 9.582620 8.226145 10.304307 9.050291 10.063785 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384835 3.251646 0.000000 34 H 10.016988 2.606215 1.778850 0.000000 35 H 8.269223 3.059450 4.266826 4.749618 0.000000 36 H 9.998128 2.496746 4.716834 4.526853 1.776020 37 H 9.044965 2.473781 4.854942 4.877592 1.774120 38 H 8.742526 4.034329 2.601247 3.460971 3.493050 39 H 10.555997 4.319702 4.530221 4.581098 3.546425 40 H 13.958623 4.494195 6.149632 4.650788 6.437651 41 H 13.028854 5.806661 6.602041 6.115929 5.556286 42 H 11.842624 4.914947 3.580115 2.546624 6.846558 43 H 6.634818 5.143027 4.667066 5.398035 5.927130 44 H 11.047555 6.969084 4.766396 5.189973 7.122488 45 H 4.580812 6.844863 5.865865 7.050674 6.737483 46 H 4.596481 5.573977 4.588239 6.089813 3.781730 47 H 2.676233 8.956400 7.684970 9.113131 8.222549 48 H 2.676185 8.049023 6.780416 8.413844 6.059042 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990477 4.822313 0.000000 39 H 3.172069 4.712611 2.411790 0.000000 40 H 4.930470 6.132237 6.056360 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498499 4.300607 42 H 6.420130 7.187039 4.508409 5.357721 4.702280 43 H 6.815462 5.592502 6.667485 8.347231 9.355086 44 H 7.266485 8.339002 3.662842 4.660628 7.154875 45 H 8.032695 6.783846 7.431884 9.306699 11.177767 46 H 5.499927 4.866872 4.470430 6.054667 9.518182 47 H 9.758751 8.563459 8.810106 10.753461 13.285553 48 H 7.825623 7.159753 6.524788 8.119461 11.945112 41 42 43 44 45 41 H 0.000000 42 H 6.242874 0.000000 43 H 10.485524 7.610382 0.000000 44 H 5.806682 4.167878 9.291125 0.000000 45 H 11.654240 9.146125 2.249348 10.006679 0.000000 46 H 8.509543 8.080278 4.798976 7.538830 4.298494 47 H 13.206996 11.060158 4.700283 11.197284 2.451451 48 H 10.551836 10.217368 6.348167 9.072731 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741428 0.0622862 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2518675557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3548. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3548. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2063 106. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 2 cycles NFock= 2 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000504 -0.000003109 -0.000002218 2 9 0.000000288 -0.000002310 -0.000000801 3 9 -0.000000160 0.000001433 -0.000000227 4 8 -0.000000174 0.000001426 0.000000563 5 7 0.000000010 -0.000001173 0.000003048 6 7 0.000000015 -0.000000278 -0.000001484 7 7 -0.000000121 0.000000376 0.000003614 8 7 0.000000026 -0.000001184 0.000005183 9 7 -0.000000272 0.000002428 -0.000000012 10 6 -0.000000004 0.000000051 0.000000113 11 6 0.000000108 -0.000000343 -0.000001636 12 6 0.000000141 -0.000001396 0.000001308 13 6 -0.000000074 0.000000443 -0.000000033 14 6 -0.000000018 0.000001103 -0.000002871 15 6 0.000000106 -0.000001103 -0.000001560 16 6 0.000000084 -0.000000767 -0.000000359 17 6 -0.000000232 0.000001980 0.000000333 18 6 0.000000253 -0.000001176 -0.000001315 19 6 0.000000116 -0.000000467 -0.000000471 20 6 -0.000000305 0.000002361 0.000000249 21 6 0.000000022 -0.000001692 0.000003804 22 6 0.000000381 -0.000002864 -0.000001829 23 6 -0.000000144 0.000001126 -0.000000179 24 6 0.000000124 -0.000000458 -0.000001135 25 6 -0.000000353 0.000000351 0.000005272 26 6 0.000000227 -0.000001367 -0.000001262 27 6 -0.000000122 0.000001243 -0.000000798 28 6 0.000000087 -0.000000626 -0.000000954 29 6 -0.000000184 0.000001965 -0.000000453 30 6 -0.000000090 0.000001048 -0.000000570 31 6 -0.000000257 0.000001765 -0.000000231 32 1 0.000000254 -0.000001347 -0.000002149 33 1 0.000000125 -0.000001481 0.000001437 34 1 0.000000267 -0.000002486 0.000000863 35 1 -0.000000157 0.000002065 -0.000002447 36 1 -0.000000073 0.000001583 -0.000002907 37 1 0.000000057 0.000000734 -0.000004099 38 1 -0.000000258 0.000001566 0.000001817 39 1 -0.000000361 0.000002944 0.000000637 40 1 0.000000192 -0.000001434 -0.000000837 41 1 -0.000000448 0.000003581 0.000000512 42 1 0.000000258 -0.000003036 0.000003427 43 1 0.000000550 -0.000003819 -0.000001989 44 1 -0.000000341 0.000001169 0.000006063 45 1 0.000000371 -0.000002652 -0.000001576 46 1 -0.000000208 0.000001921 -0.000000650 47 1 0.000000180 -0.000001348 -0.000001062 48 1 -0.000000391 0.000003255 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006063 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000030 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= 1.68D-11 DEPred=-1.30D-12 R=-1.30D+01 Trust test=-1.30D+01 RLast= 2.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.66604670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621608D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 -0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 -0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 -0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 -0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 -0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00001 0.00001 2.12778 D14 -2.06823 0.00000 0.00000 0.00001 0.00001 -2.06822 D15 -0.01047 0.00000 0.00000 0.00001 0.00001 -0.01046 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00001 0.00001 -0.92453 D31 1.24659 0.00000 0.00000 0.00001 0.00001 1.24660 D32 -2.98885 0.00000 0.00000 0.00001 0.00001 -2.98884 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82351 0.00000 0.00000 0.00001 0.00001 -0.82350 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22424 D36 1.17167 0.00000 0.00000 0.00001 0.00001 1.17167 D37 -2.94039 0.00000 0.00000 0.00001 0.00001 -2.94038 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89264 D39 1.15748 0.00000 0.00000 -0.00000 -0.00000 1.15747 D40 -0.92716 0.00000 0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92718 0.00000 0.00000 0.00002 0.00002 1.92720 D64 -1.24575 0.00000 0.00000 0.00002 0.00002 -1.24573 D65 -2.17267 0.00000 0.00000 0.00002 0.00002 -2.17265 D66 0.93759 0.00000 0.00000 0.00002 0.00002 0.93760 D67 -0.11052 0.00000 0.00000 0.00002 0.00002 -0.11051 D68 2.99973 0.00000 0.00000 0.00002 0.00002 2.99975 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12053 -0.00000 0.00000 -0.00001 -0.00001 -3.12054 D90 0.02139 -0.00000 0.00000 -0.00001 -0.00001 0.02138 D91 0.01995 -0.00000 0.00000 -0.00001 -0.00001 0.01994 D92 -3.12132 0.00000 0.00000 -0.00001 -0.00001 -3.12133 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D107 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 D121 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 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 0.000029 0.000004 NO Predicted change in Energy=-5.518207D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751641 -1.713824 2.562417 2 9 0 -3.569244 -1.143951 1.731357 3 9 0 -7.010184 -1.112369 -1.438975 4 8 0 -0.873668 0.291249 -1.258029 5 7 0 -2.131444 2.040651 0.731681 6 7 0 1.550466 -1.017457 0.229469 7 7 0 -1.824174 2.743494 -0.380979 8 7 0 -3.485699 3.761333 0.752634 9 7 0 8.661918 0.927606 -1.670990 10 6 0 -1.561454 -0.209450 -0.138608 11 6 0 -0.886591 -1.561887 0.255929 12 6 0 -1.438686 0.801542 1.026224 13 6 0 -3.038263 -0.457418 -0.476342 14 6 0 -0.805201 -2.513058 -0.941188 15 6 0 0.478579 -1.382916 0.865900 16 6 0 -3.968997 -0.908054 0.461438 17 6 0 -3.519372 -0.241673 -1.770109 18 6 0 2.652339 -0.968171 1.054876 19 6 0 -5.304115 -1.135591 0.170124 20 6 0 -4.850941 -0.455908 -2.113835 21 6 0 -3.122928 2.659239 1.391447 22 6 0 2.404346 -1.315445 2.360713 23 6 0 -5.722307 -0.899847 -1.131276 24 6 0 3.949157 -0.565487 0.491106 25 6 0 -2.666612 3.762961 -0.324955 26 6 0 5.113445 -0.519676 1.274033 27 6 0 4.034980 -0.215419 -0.865039 28 6 0 6.325578 -0.136954 0.724166 29 6 0 5.242162 0.168918 -1.426825 30 6 0 6.397461 0.210561 -0.633500 31 6 0 7.645503 0.605750 -1.205334 32 1 0 -1.526750 -2.011930 1.020652 33 1 0 -0.380779 1.026737 1.183402 34 1 0 -1.859947 0.400828 1.947998 35 1 0 -0.152254 -2.099680 -1.711252 36 1 0 -1.796767 -2.677403 -1.370578 37 1 0 -0.403633 -3.479073 -0.624244 38 1 0 -1.072799 1.246441 -1.314464 39 1 0 -2.815697 0.097125 -2.521986 40 1 0 -5.988986 -1.483991 0.933942 41 1 0 -5.210764 -0.284927 -3.122144 42 1 0 -3.536255 2.282169 2.316571 43 1 0 3.087455 -1.360560 3.196783 44 1 0 -2.681003 4.529530 -1.087709 45 1 0 5.079859 -0.785927 2.325183 46 1 0 3.137073 -0.249162 -1.471462 47 1 0 7.218654 -0.105709 1.339042 48 1 0 5.296491 0.437601 -2.476488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436830 0.000000 3 F 8.753217 4.678896 0.000000 4 O 4.610613 4.273448 6.297596 0.000000 5 N 5.075417 3.634324 6.201240 2.932807 0.000000 6 N 2.562361 5.336956 8.722238 3.130781 4.812557 7 N 5.930100 4.755992 6.548414 2.772397 1.351449 8 N 7.155956 5.002668 6.401415 4.786121 2.189792 9 N 9.352613 12.863461 15.806015 9.565714 11.113431 10 C 3.861228 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369707 2.392979 3.841130 12 C 3.672123 2.970090 6.386067 2.407791 1.449849 13 C 5.017567 2.372172 4.139056 2.420126 2.919244 14 C 3.916347 4.081285 6.380560 2.822980 5.029282 15 C 1.749923 4.146202 7.840103 3.023653 4.307093 16 C 5.229513 1.352089 3.591953 3.738444 3.484895 17 C 6.259357 3.616193 3.612967 2.746995 3.659822 18 C 2.537978 6.260721 9.980202 4.400954 5.660570 19 C 6.536788 2.333944 2.345295 4.868713 4.524346 20 C 7.405309 4.111162 2.355570 4.136345 4.661055 21 C 5.958786 3.844345 6.111225 4.205505 1.342007 22 C 1.711966 6.009100 10.154420 5.140247 5.872863 23 C 7.497861 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641937 11.141430 5.201261 6.619936 25 C 7.072237 5.396383 6.623934 4.017220 2.090271 26 C 4.702261 8.717107 12.437607 6.550913 7.703106 27 C 4.977247 8.088737 11.096376 4.950351 6.757526 28 C 6.077373 9.996799 13.545227 7.479412 8.732883 29 C 6.294724 9.451910 12.319164 6.119381 7.907755 30 C 6.767010 10.332592 13.496810 7.298346 8.829222 31 C 8.191563 11.724170 14.757902 8.525137 10.069740 32 H 2.767123 2.330294 6.076761 3.305078 4.107624 33 H 3.270280 3.895953 7.443228 2.597011 2.072897 34 H 3.416087 2.314082 6.347148 3.356093 2.059650 35 H 4.385220 4.943763 6.933983 2.538187 5.198794 36 H 4.784487 3.887820 5.443686 3.110896 5.176054 37 H 3.821723 4.585057 7.064814 3.852005 5.940642 38 H 5.207874 4.606868 6.389994 0.977358 2.436844 39 H 6.469667 4.494333 4.497723 2.325242 3.851213 40 H 6.938357 2.570340 2.609920 5.841463 5.229210 41 H 8.360996 5.195092 2.599160 4.755766 5.453668 42 H 5.866383 3.475897 6.139641 4.881690 2.131596 43 H 2.446067 6.819533 11.113693 6.185816 6.699394 44 H 8.005369 6.397225 7.120127 4.610693 3.131567 45 H 4.432917 8.676854 12.666673 7.031657 7.907698 46 H 4.909959 7.485545 10.183958 4.052609 6.152589 47 H 6.775318 10.844842 14.532397 8.508115 9.612496 48 H 7.118627 9.940247 12.447212 6.291018 8.248414 6 7 8 9 10 6 N 0.000000 7 N 5.089754 0.000000 8 N 6.962290 2.254271 0.000000 9 N 7.613656 10.720061 12.707027 0.000000 10 C 3.236109 2.974499 4.501572 10.399924 0.000000 11 C 2.497268 4.452080 5.944640 10.054084 1.562109 12 C 3.588677 2.428991 3.609082 10.455288 1.547260 13 C 4.676349 3.424754 4.416835 11.842284 1.535094 14 C 3.025959 5.383631 7.030084 10.099362 2.553950 15 C 1.299056 4.887191 6.495508 8.873633 2.558866 16 C 5.525419 4.317839 4.703355 12.940514 2.577667 17 C 5.504853 3.703322 4.731746 12.237682 2.548779 18 C 1.377625 5.989767 7.754680 6.865810 4.444786 19 C 6.855856 5.240325 5.256027 14.237154 3.867889 20 C 6.839914 4.732893 5.278793 13.590716 3.844865 21 C 6.058786 2.198944 1.324499 12.298766 3.606750 22 C 2.315191 6.470877 7.940543 7.774516 4.816369 23 C 7.399911 5.388165 5.502557 14.509886 4.332982 24 C 2.454883 6.711277 8.606210 5.395748 5.557890 25 C 6.398713 1.323689 1.353552 11.755281 4.127487 26 C 3.746161 7.843335 9.619988 4.833160 6.829794 27 C 2.830905 6.581730 8.659794 4.833696 5.643387 28 C 4.880749 8.714172 10.557396 3.511202 7.934414 29 C 4.216564 7.593111 9.686642 3.511404 6.934829 30 C 5.074062 8.606671 10.592742 2.591969 7.985340 31 C 6.468612 9.742910 11.734351 1.163411 9.304328 32 H 3.329295 4.966597 6.102448 10.940510 2.143367 33 H 2.969583 2.734581 4.159820 9.483024 2.160987 34 H 4.073792 3.303558 3.919816 11.139308 2.194416 35 H 2.799439 5.293512 7.178723 9.319641 2.834082 36 H 4.064424 5.510551 6.986976 11.066636 2.768377 37 H 3.256821 6.387288 7.988642 10.134037 3.502403 38 H 3.793478 1.917583 4.052118 9.746459 1.934177 39 H 5.279790 3.545461 4.959683 11.539044 2.710647 40 H 7.586651 6.078347 5.814872 15.074828 4.730523 41 H 7.581830 5.306064 5.861909 14.000978 4.714302 42 H 6.412351 3.228129 2.153226 12.904685 4.016952 43 H 3.359316 7.332649 8.684123 7.746325 5.836287 44 H 7.099954 2.103223 2.150471 11.915365 4.961060 45 H 4.111233 8.212539 9.824422 5.633536 7.107014 46 H 2.449646 5.895686 8.055543 5.652301 4.884080 47 H 5.847289 9.635827 11.396536 3.494430 8.904185 48 H 4.844801 7.772526 9.929817 3.495001 7.274322 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906224 3.070555 0.000000 15 C 1.505916 2.910922 3.876381 2.488147 0.000000 16 C 3.157683 3.105508 1.395984 3.814840 4.491104 17 C 3.574819 3.638273 1.397084 3.634973 4.922864 18 C 3.676253 4.457487 5.915103 4.280833 2.221027 19 C 4.438875 4.407600 2.451923 4.834528 5.829650 20 C 4.749215 4.804648 2.442783 4.687748 6.175916 21 C 4.910041 2.533988 3.634467 6.129086 5.439307 22 C 3.914220 4.585999 6.197345 4.757943 2.438770 23 C 5.074130 5.089100 2.797995 5.178467 6.532462 24 C 4.942932 5.584261 7.054904 5.333706 3.585189 25 C 5.644458 3.479007 4.239415 6.575181 6.147390 26 C 6.174396 6.688606 8.337747 6.626548 4.732203 27 C 5.224117 5.879805 7.088047 5.358385 4.123977 28 C 7.366482 7.826609 9.445921 7.698524 5.979959 29 C 6.587029 7.145025 8.358298 6.633206 5.509673 30 C 7.549176 8.031758 9.460643 7.706563 6.310352 31 C 8.923596 9.356317 10.761255 9.011722 7.720726 32 H 1.094140 2.814855 2.634800 2.149553 2.107356 33 H 2.795894 1.092971 3.466942 4.150201 2.577932 34 H 2.768170 1.089816 2.828858 4.236816 3.133908 35 H 2.167550 4.191154 3.542750 1.090972 2.748347 36 H 2.172171 4.239804 2.696165 1.092973 3.443070 37 H 2.164153 4.703089 4.011677 1.093112 2.718952 38 H 3.222966 2.410524 2.732880 3.787450 3.751570 39 H 3.767040 3.870680 2.131130 3.654323 4.951823 40 H 5.147835 5.092878 3.427757 5.607737 6.468712 41 H 5.633870 5.711213 3.427796 5.397234 7.034110 42 H 5.103305 2.873507 3.943817 6.408264 5.626382 43 H 4.947948 5.465525 7.199440 5.796881 3.498536 44 H 6.490811 4.462058 5.036968 7.289592 6.982590 45 H 6.362582 6.833651 8.594205 6.948819 4.863917 46 H 4.571323 5.317893 6.258467 4.576891 3.717022 47 H 8.305936 8.710366 10.422267 8.681993 6.876317 48 H 7.049436 7.600266 8.617990 6.949401 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648149 6.826299 0.000000 19 C 1.385343 2.783685 8.007246 0.000000 20 C 2.759401 1.391805 8.161027 2.425657 0.000000 21 C 3.782371 4.309048 6.828257 4.544221 4.997717 22 C 6.662787 7.301172 1.373794 8.015697 8.567356 23 C 2.368734 2.386257 8.655555 1.387120 1.386284 24 C 7.925617 7.810050 1.470282 9.276373 9.178206 25 C 4.912535 4.341976 7.251123 5.585458 5.076440 26 C 9.126988 9.158035 2.511219 10.493976 10.524766 27 C 8.142662 7.608421 2.482822 9.441238 8.976465 28 C 10.326757 10.156545 3.780605 11.685633 11.535621 29 C 9.464188 8.777864 3.762844 10.745974 10.135734 30 C 10.483971 9.991995 4.273870 11.806135 11.364951 31 C 11.830737 11.211223 5.702409 13.138370 12.574323 32 H 2.737852 3.859106 4.307597 3.969868 4.826641 33 H 4.140043 4.492533 3.632628 5.471895 5.749118 34 H 2.893290 4.121991 4.799224 4.169378 5.116496 35 H 4.550613 3.846185 4.098478 5.568727 4.994168 36 H 3.347456 3.009945 5.347789 4.129459 3.849084 37 H 4.527767 4.636981 4.296864 5.489778 5.580050 38 H 4.022890 2.899623 4.939122 5.077610 4.220349 39 H 3.352806 1.084095 6.620289 3.867723 2.148174 40 H 2.152978 3.867071 8.657551 1.083442 3.411898 41 H 3.843479 2.165798 8.929878 3.401673 1.084156 42 H 3.715684 4.803229 7.103188 4.406092 5.371588 43 H 7.581583 8.340988 2.220599 8.923549 9.593706 44 H 5.798802 4.892127 7.953611 6.368396 5.533187 45 H 9.239603 9.540147 2.745860 10.611007 10.882766 46 H 7.393678 6.663145 2.671016 8.644896 8.016467 47 H 11.250666 11.179915 4.655730 12.619301 12.558666 48 H 9.812821 8.870164 4.630148 11.038674 10.193146 21 22 23 24 25 21 C 0.000000 22 C 6.876652 0.000000 23 C 5.078188 8.854897 0.000000 24 C 7.824568 2.538564 9.812296 0.000000 25 C 2.091044 7.662743 5.632868 7.947944 0.000000 26 C 8.829333 3.025449 11.106015 1.403794 9.023692 27 C 8.036855 3.778161 9.784885 1.403226 7.812204 28 C 9.876144 4.409443 12.213772 2.425970 9.857458 29 C 9.171645 4.960038 11.020399 2.426864 8.756709 30 C 10.036644 5.219097 12.180705 2.803779 9.740234 31 C 11.265841 6.624002 13.452533 4.232337 10.820478 32 H 4.950261 4.211220 4.844608 5.688425 6.038154 33 H 3.198081 3.824762 6.131997 4.665062 3.871317 34 H 2.646750 4.615205 5.107985 6.066464 4.137748 35 H 6.410846 4.871563 5.727256 4.901602 6.527968 36 H 6.153635 5.781594 4.315882 6.398571 6.582419 37 H 7.009740 4.634221 5.932773 5.355350 7.593267 38 H 3.677089 5.671042 5.124260 5.635886 3.138828 39 H 4.687620 7.285943 3.372894 7.435122 4.276391 40 H 5.058651 8.515404 2.162745 9.990317 6.336678 41 H 5.779246 9.440000 2.145544 9.850810 5.539168 42 H 1.081145 6.945179 5.176070 8.214186 3.150664 43 H 7.614911 1.080595 9.826305 2.948789 8.471268 44 H 3.136798 8.480337 6.223308 8.509458 1.081494 45 H 8.945767 2.727640 11.342261 2.165853 9.366078 46 H 7.472794 4.044677 8.889754 2.147375 7.148032 47 H 10.704951 5.068020 13.198545 3.408811 10.744950 48 H 9.528022 5.902219 11.180888 3.410001 8.893712 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810523 6.141345 8.078521 7.520931 8.394570 33 H 5.708424 5.023743 6.822045 6.258322 7.064829 34 H 7.066098 6.560724 8.293961 7.866584 8.653618 35 H 6.255871 4.668988 7.193460 5.858938 7.028338 36 H 7.707191 6.350292 8.764378 7.592840 8.719461 37 H 6.542143 5.514590 7.633495 6.769562 7.737465 38 H 6.934630 5.331831 7.797806 6.407215 7.572419 39 H 8.812576 7.055136 9.703361 8.132258 9.405399 40 H 11.149419 10.262821 12.389794 11.594999 12.599700 41 H 11.223671 9.517518 12.161546 10.599233 11.882329 42 H 9.151750 8.583949 10.278310 9.774427 10.567553 43 H 2.916966 4.325222 4.253997 5.325393 5.300531 44 H 9.582574 8.226090 10.304245 9.050219 10.063712 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384777 3.251651 0.000000 34 H 10.016939 2.606221 1.778850 0.000000 35 H 8.269239 3.059450 4.266817 4.749617 0.000000 36 H 9.998143 2.496747 4.716830 4.526858 1.776020 37 H 9.045000 2.473780 4.854939 4.877593 1.774120 38 H 8.742492 4.034330 2.601248 3.460970 3.493046 39 H 10.555992 4.319697 4.530221 4.581097 3.546431 40 H 13.958610 4.494195 6.149632 4.650787 6.437667 41 H 13.028855 5.806657 6.602042 6.115928 5.556300 42 H 11.842546 4.914956 3.580113 2.546625 6.846562 43 H 6.634818 5.143026 4.667069 5.398031 5.927126 44 H 11.047470 6.969087 4.766396 5.189974 7.122485 45 H 4.580812 6.844865 5.865832 7.050643 6.737489 46 H 4.596481 5.573977 4.588192 6.089778 3.781744 47 H 2.676233 8.956402 7.684922 9.113089 8.222560 48 H 2.676185 8.049025 6.780359 8.413799 6.059059 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990467 4.822309 0.000000 39 H 3.172060 4.712608 2.411790 0.000000 40 H 4.930491 6.132248 6.056359 4.951074 0.000000 41 H 4.521869 6.288926 4.768182 2.498500 4.300607 42 H 6.420143 7.187045 4.508410 5.357728 4.702288 43 H 6.815460 5.592499 6.667497 8.347238 9.355077 44 H 7.266482 8.339001 3.662842 4.660633 7.154876 45 H 8.032704 6.783866 7.431874 9.306699 11.177754 46 H 5.499937 4.866898 4.470402 6.054666 9.518178 47 H 9.758763 8.563488 8.810084 10.753458 13.285537 48 H 7.825637 7.159787 6.524750 8.119457 11.945105 41 42 43 44 45 41 H 0.000000 42 H 6.242883 0.000000 43 H 10.485527 7.610373 0.000000 44 H 5.806687 4.167878 9.291132 0.000000 45 H 11.654240 9.146076 2.249348 10.006642 0.000000 46 H 8.509549 8.080231 4.798977 7.538778 4.298494 47 H 13.206995 11.060089 4.700283 11.197221 2.451451 48 H 10.551840 10.217300 6.348167 9.072650 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741423 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2527612726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1152. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1626 719. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1152. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2536 2089. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000394 -0.000003188 -0.000001902 2 9 0.000000330 -0.000002316 -0.000000689 3 9 -0.000000143 0.000001442 -0.000000237 4 8 -0.000000231 0.000001580 0.000000670 5 7 -0.000000071 -0.000000755 0.000002846 6 7 0.000000123 -0.000000163 -0.000001241 7 7 -0.000000195 0.000000370 0.000003842 8 7 -0.000000130 -0.000001105 0.000005404 9 7 -0.000000310 0.000002381 0.000000011 10 6 -0.000000041 0.000000119 0.000000028 11 6 0.000000168 -0.000000461 -0.000001759 12 6 0.000000100 -0.000001337 0.000001317 13 6 0.000000008 0.000000386 0.000000111 14 6 -0.000000048 0.000001112 -0.000002808 15 6 0.000000275 -0.000001008 -0.000001756 16 6 0.000000156 -0.000000753 -0.000000595 17 6 -0.000000294 0.000002018 0.000000305 18 6 0.000000212 -0.000001241 -0.000001607 19 6 -0.000000036 -0.000000467 -0.000000609 20 6 -0.000000230 0.000002362 0.000000271 21 6 0.000000104 -0.000002052 0.000003885 22 6 0.000000352 -0.000002758 -0.000001883 23 6 -0.000000124 0.000001062 -0.000000052 24 6 0.000000022 -0.000000440 -0.000001240 25 6 -0.000000026 0.000000122 0.000004908 26 6 0.000000206 -0.000001354 -0.000001257 27 6 -0.000000100 0.000001171 -0.000000623 28 6 0.000000169 -0.000000624 -0.000001080 29 6 -0.000000232 0.000001960 -0.000000399 30 6 -0.000000138 0.000001012 -0.000000504 31 6 -0.000000149 0.000001836 -0.000000280 32 1 0.000000196 -0.000001340 -0.000002110 33 1 0.000000127 -0.000001514 0.000001416 34 1 0.000000260 -0.000002512 0.000000903 35 1 -0.000000162 0.000002071 -0.000002432 36 1 -0.000000101 0.000001569 -0.000002926 37 1 0.000000073 0.000000699 -0.000004104 38 1 -0.000000232 0.000001508 0.000001779 39 1 -0.000000398 0.000002953 0.000000648 40 1 0.000000221 -0.000001438 -0.000000837 41 1 -0.000000433 0.000003575 0.000000543 42 1 0.000000220 -0.000003024 0.000003425 43 1 0.000000479 -0.000003810 -0.000002046 44 1 -0.000000379 0.000001226 0.000006071 45 1 0.000000357 -0.000002674 -0.000001604 46 1 -0.000000203 0.000001912 -0.000000647 47 1 0.000000218 -0.000001351 -0.000001068 48 1 -0.000000364 0.000003241 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001643 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 0.000000045 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -1.36D-11 DEPred=-5.52D-12 R= 2.47D+00 Trust test= 2.47D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-3.82133809D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621607D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 -0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 0.00000 -0.00000 -0.00000 1.85445 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92019 A19 1.89867 0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 0.00000 0.00000 1.90527 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80482 D6 -0.72556 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00000 -0.00000 -3.11946 D13 2.12778 -0.00000 0.00000 -0.00001 -0.00001 2.12777 D14 -2.06822 -0.00000 0.00000 -0.00001 -0.00001 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00001 -0.00001 -0.01047 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 0.00001 0.00001 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00001 -0.00001 -3.13712 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92453 -0.00000 0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24659 D32 -2.98884 -0.00000 0.00000 -0.00001 -0.00001 -2.98886 D33 -2.99463 -0.00000 0.00000 -0.00001 -0.00001 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82351 D35 1.22424 -0.00000 0.00000 -0.00001 -0.00001 1.22423 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00001 1.17166 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89264 -0.00000 0.00000 -0.00001 -0.00001 -0.89265 D39 1.15747 -0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07252 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00001 -0.00001 3.10739 D59 1.01956 -0.00000 0.00000 -0.00001 -0.00001 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00001 -0.00001 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00001 -0.00001 1.06209 D62 -1.02573 -0.00000 0.00000 -0.00001 -0.00001 -1.02574 D63 1.92720 -0.00000 0.00000 -0.00003 -0.00003 1.92717 D64 -1.24573 -0.00000 0.00000 -0.00003 -0.00003 -1.24577 D65 -2.17265 -0.00000 0.00000 -0.00003 -0.00003 -2.17268 D66 0.93760 -0.00000 0.00000 -0.00003 -0.00003 0.93757 D67 -0.11051 -0.00000 0.00000 -0.00003 -0.00003 -0.11054 D68 2.99975 -0.00000 0.00000 -0.00003 -0.00003 2.99972 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00001 0.00001 -3.14053 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12054 0.00000 0.00000 -0.00000 -0.00000 -3.12054 D90 0.02138 0.00000 0.00000 -0.00001 -0.00001 0.02137 D91 0.01994 0.00000 0.00000 -0.00001 -0.00001 0.01993 D92 -3.12133 -0.00000 0.00000 -0.00001 -0.00001 -3.12134 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.248568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751644 -1.713747 2.562431 2 9 0 -3.569251 -1.143977 1.731340 3 9 0 -7.010162 -1.112412 -1.439024 4 8 0 -0.873668 0.291298 -1.258003 5 7 0 -2.131492 2.040658 0.731714 6 7 0 1.550478 -1.017435 0.229470 7 7 0 -1.824222 2.743519 -0.380934 8 7 0 -3.485782 3.761311 0.752670 9 7 0 8.661960 0.927481 -1.671029 10 6 0 -1.561459 -0.209425 -0.138595 11 6 0 -0.886580 -1.561856 0.255935 12 6 0 -1.438716 0.801557 1.026250 13 6 0 -3.038260 -0.457409 -0.476345 14 6 0 -0.805181 -2.513021 -0.941187 15 6 0 0.478587 -1.382875 0.865906 16 6 0 -3.968996 -0.908072 0.461420 17 6 0 -3.519360 -0.241656 -1.770114 18 6 0 2.652350 -0.968139 1.054877 19 6 0 -5.304108 -1.135627 0.170091 20 6 0 -4.850922 -0.455908 -2.113856 21 6 0 -3.122997 2.659216 1.391475 22 6 0 2.404351 -1.315380 2.360722 23 6 0 -5.722291 -0.899874 -1.131310 24 6 0 3.949174 -0.565484 0.491099 25 6 0 -2.666681 3.762968 -0.324909 26 6 0 5.113460 -0.519660 1.274029 27 6 0 4.035006 -0.215462 -0.865056 28 6 0 6.325599 -0.136971 0.724154 29 6 0 5.242194 0.168843 -1.426851 30 6 0 6.397491 0.210500 -0.633523 31 6 0 7.645540 0.605655 -1.205366 32 1 0 -1.526735 -2.011909 1.020655 33 1 0 -0.380814 1.026767 1.183438 34 1 0 -1.859978 0.400826 1.948016 35 1 0 -0.152243 -2.099631 -1.711251 36 1 0 -1.796747 -2.677377 -1.370575 37 1 0 -0.403599 -3.479032 -0.624250 38 1 0 -1.072813 1.246487 -1.314430 39 1 0 -2.815684 0.097163 -2.521981 40 1 0 -5.988980 -1.484047 0.933898 41 1 0 -5.210739 -0.284921 -3.122166 42 1 0 -3.536328 2.282127 2.316589 43 1 0 3.087458 -1.360481 3.196794 44 1 0 -2.681079 4.529546 -1.087654 45 1 0 5.079867 -0.785877 2.325187 46 1 0 3.137101 -0.249216 -1.471483 47 1 0 7.218673 -0.105716 1.339031 48 1 0 5.296530 0.437491 -2.476522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610592 4.273448 6.297597 0.000000 5 N 5.075387 3.634323 6.201239 2.932807 0.000000 6 N 2.562361 5.336970 8.722238 3.130788 4.812596 7 N 5.930067 4.755991 6.548414 2.772398 1.351449 8 N 7.155925 5.002660 6.401402 4.786119 2.189791 9 N 9.352614 12.863499 15.806024 9.565747 11.113548 10 C 3.861213 2.898495 5.674052 1.406006 2.478961 11 C 2.833156 3.090011 6.369704 2.392980 3.841130 12 C 3.672095 2.970090 6.386068 2.407790 1.449849 13 C 5.017560 2.372172 4.139056 2.420126 2.919242 14 C 3.916361 4.081270 6.380543 2.822989 5.029283 15 C 1.749924 4.146209 7.840103 3.023646 4.307099 16 C 5.229512 1.352089 3.591953 3.738443 3.484894 17 C 6.259351 3.616193 3.612967 2.746996 3.659819 18 C 2.537979 6.260738 9.980205 4.400954 5.660604 19 C 6.536791 2.333944 2.345295 4.868713 4.524345 20 C 7.405306 4.111162 2.355570 4.136346 4.661052 21 C 5.958757 3.844338 6.111215 4.205503 1.342007 22 C 1.711966 6.009112 10.154424 5.140232 5.872864 23 C 7.497863 3.590255 1.341071 4.994406 5.001142 24 C 3.979086 7.641961 11.141434 5.201272 6.619998 25 C 7.072205 5.396378 6.623926 4.017220 2.090271 26 C 4.702262 8.717131 12.437613 6.550918 7.703159 27 C 4.977248 8.088767 11.096382 4.950383 6.757622 28 C 6.077374 9.996827 13.545233 7.479425 8.732956 29 C 6.294725 9.451943 12.319171 6.119417 7.907866 30 C 6.767011 10.332625 13.496817 7.298373 8.829320 31 C 8.191564 11.724205 14.757911 8.525168 10.069849 32 H 2.767126 2.330290 6.076766 3.305078 4.107617 33 H 3.270245 3.895955 7.443228 2.597009 2.072897 34 H 3.416064 2.314084 6.347151 3.356093 2.059650 35 H 4.385234 4.943749 6.933957 2.538193 5.198797 36 H 4.784498 3.887797 5.443665 3.110913 5.176053 37 H 3.821747 4.585045 7.064801 3.852011 5.940642 38 H 5.207847 4.606869 6.389995 0.977358 2.436845 39 H 6.469658 4.494334 4.497722 2.325244 3.851211 40 H 6.938363 2.570340 2.609920 5.841463 5.229209 41 H 8.360992 5.195092 2.599159 4.755767 5.453665 42 H 5.866357 3.475887 6.139628 4.881687 2.131596 43 H 2.446067 6.819546 11.113697 6.185798 6.699388 44 H 8.005336 6.397221 7.120120 4.610694 3.131566 45 H 4.432916 8.676874 12.666677 7.031652 7.907728 46 H 4.909961 7.485575 10.183963 4.052653 6.152696 47 H 6.775319 10.844870 14.532404 8.508124 9.612562 48 H 7.118628 9.940283 12.447219 6.291065 8.248542 6 7 8 9 10 6 N 0.000000 7 N 5.089790 0.000000 8 N 6.962331 2.254271 0.000000 9 N 7.613657 10.720185 12.707185 0.000000 10 C 3.236124 2.974500 4.501568 10.399962 0.000000 11 C 2.497268 4.452081 5.944636 10.054085 1.562109 12 C 3.588714 2.428991 3.609081 10.455373 1.547260 13 C 4.676357 3.424753 4.416826 11.842312 1.535094 14 C 3.025945 5.383636 7.030079 10.099332 2.553951 15 C 1.299056 4.887194 6.495513 8.873634 2.558866 16 C 5.525428 4.317838 4.703345 12.940543 2.577666 17 C 5.504855 3.703320 4.731734 12.237699 2.548779 18 C 1.377625 5.989796 7.754720 6.865811 4.444796 19 C 6.855862 5.240325 5.256016 14.237177 3.867889 20 C 6.839913 4.732892 5.278779 13.590727 3.844864 21 C 6.058827 2.198945 1.324499 12.298905 3.606746 22 C 2.315191 6.470871 7.940547 7.774517 4.816365 23 C 7.399913 5.388164 5.502544 14.509901 4.332982 24 C 2.454884 6.711337 8.606285 5.395748 5.557910 25 C 6.398751 1.323689 1.353553 11.755431 4.127485 26 C 3.746161 7.843384 9.620056 4.833160 6.829809 27 C 2.830906 6.581831 8.659908 4.833696 5.643421 28 C 4.880750 8.714243 10.557491 3.511202 7.934436 29 C 4.216565 7.593229 9.686779 3.511404 6.934867 30 C 5.074063 8.606773 10.592869 2.591969 7.985372 31 C 6.468613 9.743025 11.734496 1.163411 9.304363 32 H 3.329293 4.966593 6.102438 10.940507 2.143366 33 H 2.969631 2.734579 4.159821 9.483122 2.160987 34 H 4.073828 3.303558 3.919815 11.139391 2.194417 35 H 2.799429 5.293520 7.178720 9.319614 2.834081 36 H 4.064415 5.510559 6.986967 11.066610 2.768380 37 H 3.256795 6.387293 7.988637 10.133976 3.502404 38 H 3.793497 1.917586 4.052118 9.746524 1.934177 39 H 5.279790 3.545459 4.959672 11.539059 2.710647 40 H 7.586657 6.078347 5.814862 15.074852 4.730523 41 H 7.581826 5.306062 5.861896 14.000983 4.714302 42 H 6.412392 3.228129 2.153226 12.904821 4.016947 43 H 3.359316 7.332636 8.684122 7.746325 5.836281 44 H 7.099991 2.103223 2.150471 11.915525 4.961058 45 H 4.111233 8.212562 9.824463 5.633536 7.107019 46 H 2.449647 5.895802 8.055666 5.652301 4.884121 47 H 5.847290 9.635890 11.396625 3.494429 8.904204 48 H 4.844802 7.772668 9.929978 3.495001 7.274367 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527006 2.530085 0.000000 14 C 1.531156 3.906226 3.070547 0.000000 15 C 1.505915 2.910928 3.876382 2.488147 0.000000 16 C 3.157681 3.105508 1.395983 3.814825 4.491107 17 C 3.574819 3.638272 1.397085 3.634967 4.922862 18 C 3.676253 4.457518 5.915110 4.280824 2.221027 19 C 4.438873 4.407601 2.451923 4.834511 5.829653 20 C 4.749214 4.804647 2.442783 4.687738 6.175914 21 C 4.910037 2.533987 3.634458 6.129080 5.439314 22 C 3.914219 4.586001 6.197344 4.757946 2.438770 23 C 5.074128 5.089101 2.797996 5.178452 6.532462 24 C 4.942932 5.584313 7.054917 5.333689 3.585189 25 C 5.644457 3.479006 4.239408 6.575182 6.147394 26 C 6.174396 6.688648 8.337758 6.626536 4.732203 27 C 5.224118 5.879881 7.088069 5.358357 4.123978 28 C 7.366482 7.826665 9.445938 7.698507 5.979960 29 C 6.587029 7.145109 8.358323 6.633175 5.509674 30 C 7.549177 8.031832 9.460666 7.706537 6.310352 31 C 8.923596 9.356398 10.761280 9.011693 7.720727 32 H 1.094141 2.814848 2.634803 2.149553 2.107356 33 H 2.795896 1.092971 3.466941 4.150208 2.577940 34 H 2.768170 1.089816 2.828859 4.236814 3.133917 35 H 2.167550 4.191159 3.542736 1.090972 2.748349 36 H 2.172171 4.239804 2.696156 1.092973 3.443070 37 H 2.164153 4.703090 4.011673 1.093112 2.718950 38 H 3.222967 2.410525 2.732879 3.787458 3.751566 39 H 3.767042 3.870679 2.131131 3.654325 4.951819 40 H 5.147832 5.092879 3.427757 5.607718 6.468716 41 H 5.633869 5.711213 3.427796 5.397225 7.034106 42 H 5.103300 2.873506 3.943806 6.408253 5.626390 43 H 4.947948 5.465521 7.199438 5.796885 3.498535 44 H 6.490811 4.462057 5.036963 7.289594 6.982593 45 H 6.362581 6.833674 8.594211 6.948814 4.863917 46 H 4.571324 5.317978 6.258492 4.576857 3.717023 47 H 8.305936 8.710417 10.422281 8.681979 6.876317 48 H 7.049437 7.600362 8.618020 6.949364 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648160 6.826299 0.000000 19 C 1.385344 2.783685 8.007254 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782362 4.309038 6.828297 4.544212 4.997706 22 C 6.662793 7.301168 1.373794 8.015705 8.567353 23 C 2.368734 2.386258 8.655559 1.387120 1.386285 24 C 7.925634 7.810055 1.470282 9.276386 9.178208 25 C 4.912530 4.341968 7.251157 5.585452 5.076431 26 C 9.127004 9.158039 2.511219 10.493989 10.524768 27 C 8.142684 7.608434 2.482822 9.441254 8.976471 28 C 10.326777 10.156553 3.780606 11.685649 11.535626 29 C 9.464213 8.777880 3.762844 10.745992 10.135743 30 C 10.483995 9.992008 4.273870 11.806154 11.364958 31 C 11.830764 11.211238 5.702409 13.138391 12.574332 32 H 2.737853 3.859112 4.307596 3.969871 4.826647 33 H 4.140044 4.492532 3.632666 5.471896 5.749117 34 H 2.893293 4.121993 4.799257 4.169381 5.116497 35 H 4.550595 3.846169 4.098473 5.568704 4.994147 36 H 3.347434 3.009945 5.347783 4.129434 3.849075 37 H 4.527756 4.636980 4.296844 5.489765 5.580044 38 H 4.022890 2.899623 4.939131 5.077611 4.220349 39 H 3.352806 1.084095 6.620286 3.867723 2.148173 40 H 2.152978 3.867071 8.657562 1.083442 3.411898 41 H 3.843479 2.165798 8.929874 3.401672 1.084156 42 H 3.715672 4.803218 7.103231 4.406080 5.371576 43 H 7.581589 8.340983 2.220599 8.923557 9.593703 44 H 5.798797 4.892119 7.953643 6.368390 5.533178 45 H 9.239615 9.540146 2.745860 10.611018 10.882764 46 H 7.393701 6.663161 2.671016 8.644912 8.016476 47 H 11.250685 11.179921 4.655730 12.619318 12.558670 48 H 9.812850 8.870185 4.630147 11.038695 10.193158 21 22 23 24 25 21 C 0.000000 22 C 6.876659 0.000000 23 C 5.078178 8.854900 0.000000 24 C 7.824639 2.538564 9.812302 0.000000 25 C 2.091044 7.662741 5.632861 7.948013 0.000000 26 C 8.829398 3.025449 11.106022 1.403795 9.023752 27 C 8.036960 3.778161 9.784895 1.403225 7.812316 28 C 9.876232 4.409443 12.213781 2.425971 9.857544 29 C 9.171769 4.960038 11.020410 2.426864 8.756844 30 C 10.036758 5.219097 12.180716 2.803780 9.740354 31 C 11.265970 6.624003 13.452546 4.232337 10.820616 32 H 4.950250 4.211220 4.844612 5.688423 6.038147 33 H 3.198084 3.824761 6.131997 4.665125 3.871317 34 H 2.646749 4.615213 5.107988 6.066515 4.137747 35 H 6.410844 4.871570 5.727232 4.901589 6.527971 36 H 6.153624 5.781595 4.315862 6.398558 6.582420 37 H 7.009734 4.634224 5.932762 5.355315 7.593267 38 H 3.677089 5.671029 5.124261 5.635914 3.138829 39 H 4.687611 7.285934 3.372894 7.435124 4.276383 40 H 5.058642 8.515414 2.162745 9.990332 6.336673 41 H 5.779236 9.439995 2.145544 9.850808 5.539159 42 H 1.081145 6.945191 5.176057 8.214259 3.150664 43 H 7.614913 1.080595 9.826308 2.948789 8.471260 44 H 3.136799 8.480333 6.223301 8.509526 1.081494 45 H 8.945807 2.727640 11.342266 2.165852 9.366110 46 H 7.472907 4.044678 8.889764 2.147374 7.148156 47 H 10.705034 5.068021 13.198554 3.408812 10.745029 48 H 9.528164 5.902219 11.180902 3.410001 8.893873 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403278 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141343 8.078519 7.520929 8.394567 33 H 5.708475 5.023836 6.822112 6.258423 7.064917 34 H 7.066143 6.560794 8.294018 7.866663 8.653690 35 H 6.255864 4.668961 7.193447 5.858908 7.028315 36 H 7.707181 6.350270 8.764364 7.592814 8.719439 37 H 6.542116 5.514534 7.633457 6.769500 7.737412 38 H 6.934649 5.331889 7.797838 6.407282 7.572472 39 H 8.812576 7.055147 9.703364 8.132272 9.405409 40 H 11.149435 10.262837 12.389813 11.595018 12.599720 41 H 11.223668 9.517519 12.161545 10.599236 11.882331 42 H 9.151818 8.584050 10.278400 9.774547 10.567666 43 H 2.916966 4.325222 4.253996 5.325393 5.300531 44 H 9.582633 8.226205 10.304333 9.050360 10.063837 45 H 1.084866 3.405108 2.129844 3.875000 3.388638 46 H 3.393666 1.084032 3.872976 2.146667 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875085 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794766 0.000000 33 H 8.384872 3.251644 0.000000 34 H 10.017017 2.606212 1.778850 0.000000 35 H 8.269214 3.059450 4.266830 4.749619 0.000000 36 H 9.998119 2.496745 4.716836 4.526851 1.776020 37 H 9.044943 2.473782 4.854944 4.877591 1.774119 38 H 8.742553 4.034329 2.601247 3.460971 3.493053 39 H 10.556005 4.319705 4.530220 4.581098 3.546421 40 H 13.958632 4.494195 6.149633 4.650789 6.437643 41 H 13.028858 5.806663 6.602040 6.115930 5.556279 42 H 11.842673 4.914942 3.580116 2.546623 6.846556 43 H 6.634818 5.143026 4.667062 5.398034 5.927134 44 H 11.047616 6.969082 4.766396 5.189973 7.122490 45 H 4.580812 6.844863 5.865859 7.050671 6.737489 46 H 4.596481 5.573976 4.588297 6.089854 3.781707 47 H 2.676233 8.956400 7.684981 9.113141 8.222550 48 H 2.676184 8.049022 6.780471 8.413886 6.059022 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990482 4.822315 0.000000 39 H 3.172072 4.712612 2.411789 0.000000 40 H 4.930461 6.132232 6.056359 4.951074 0.000000 41 H 4.521864 6.288921 4.768182 2.498499 4.300606 42 H 6.420124 7.187035 4.508409 5.357719 4.702275 43 H 6.815463 5.592505 6.667479 8.347227 9.355089 44 H 7.266486 8.339003 3.662843 4.660625 7.154871 45 H 8.032699 6.783853 7.431876 9.306693 11.177768 46 H 5.499910 4.866833 4.470477 6.054682 9.518194 47 H 9.758751 8.563455 8.810110 10.753460 13.285557 48 H 7.825606 7.159716 6.524834 8.119477 11.945125 41 42 43 44 45 41 H 0.000000 42 H 6.242871 0.000000 43 H 10.485521 7.610381 0.000000 44 H 5.806678 4.167879 9.291121 0.000000 45 H 11.654235 9.146122 2.249347 10.006672 0.000000 46 H 8.509551 8.080337 4.798977 7.538906 4.298493 47 H 13.206994 11.060175 4.700283 11.197300 2.451451 48 H 10.551845 10.217435 6.348166 9.072822 4.959837 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741433 0.0622860 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2512857695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2472 690. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3039 1944. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000485 -0.000003091 -0.000002261 2 9 0.000000260 -0.000002310 -0.000000872 3 9 -0.000000193 0.000001410 -0.000000228 4 8 -0.000000156 0.000001368 0.000000535 5 7 0.000000181 -0.000001343 0.000002928 6 7 0.000000111 -0.000000358 -0.000001432 7 7 -0.000000263 0.000000305 0.000003800 8 7 -0.000000110 -0.000000940 0.000005004 9 7 -0.000000223 0.000002472 -0.000000043 10 6 0.000000003 0.000000083 0.000000132 11 6 -0.000000030 -0.000000297 -0.000001565 12 6 0.000000086 -0.000001277 0.000001300 13 6 -0.000000125 0.000000469 -0.000000158 14 6 -0.000000007 0.000001063 -0.000002915 15 6 0.000000211 -0.000001110 -0.000001604 16 6 0.000000024 -0.000000781 -0.000000207 17 6 -0.000000208 0.000001957 0.000000356 18 6 0.000000021 -0.000001143 -0.000001387 19 6 0.000000239 -0.000000476 -0.000000357 20 6 -0.000000366 0.000002348 0.000000270 21 6 0.000000198 -0.000001827 0.000003804 22 6 0.000000518 -0.000002882 -0.000001873 23 6 -0.000000089 0.000001194 -0.000000337 24 6 0.000000168 -0.000000487 -0.000000993 25 6 -0.000000336 0.000000403 0.000005325 26 6 0.000000158 -0.000001394 -0.000001263 27 6 -0.000000148 0.000001287 -0.000000879 28 6 0.000000049 -0.000000652 -0.000000820 29 6 -0.000000183 0.000001965 -0.000000494 30 6 -0.000000035 0.000001079 -0.000000704 31 6 -0.000000347 0.000001706 -0.000000172 32 1 0.000000281 -0.000001362 -0.000002161 33 1 0.000000127 -0.000001486 0.000001459 34 1 0.000000275 -0.000002502 0.000000861 35 1 -0.000000139 0.000002078 -0.000002465 36 1 -0.000000053 0.000001597 -0.000002888 37 1 0.000000048 0.000000763 -0.000004090 38 1 -0.000000267 0.000001553 0.000001836 39 1 -0.000000347 0.000002943 0.000000653 40 1 0.000000170 -0.000001441 -0.000000831 41 1 -0.000000452 0.000003586 0.000000508 42 1 0.000000232 -0.000003029 0.000003459 43 1 0.000000603 -0.000003824 -0.000001915 44 1 -0.000000350 0.000001164 0.000006079 45 1 0.000000390 -0.000002635 -0.000001572 46 1 -0.000000187 0.000001947 -0.000000630 47 1 0.000000182 -0.000001359 -0.000001047 48 1 -0.000000408 0.000003267 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000055 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= -3.18D-12 DEPred=-1.25D-11 R= 2.55D-01 Trust test= 2.55D-01 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-5.32914784D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621612D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 -0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 0.00000 0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85445 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92019 0.00000 0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 -0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87694 A24 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89932 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 0.00000 0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00001 -0.00001 3.14047 D5 -2.80482 0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72555 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 0.00000 0.00000 0.00001 0.00001 3.11397 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11946 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12777 0.00000 0.00000 0.00001 0.00001 2.12778 D14 -2.06823 0.00000 0.00000 0.00001 0.00001 -2.06822 D15 -0.01047 0.00000 0.00000 0.00001 0.00001 -0.01046 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 -0.00001 -0.00001 0.03299 D20 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13712 0.00000 0.00000 0.00001 0.00001 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00002 0.00002 -0.92453 D31 1.24659 0.00000 0.00000 0.00001 0.00001 1.24660 D32 -2.98886 0.00000 0.00000 0.00002 0.00002 -2.98884 D33 -2.99464 0.00000 0.00000 0.00001 0.00001 -2.99463 D34 -0.82351 0.00000 0.00000 0.00001 0.00001 -0.82350 D35 1.22423 0.00000 0.00000 0.00001 0.00001 1.22424 D36 1.17166 0.00000 0.00000 0.00001 0.00001 1.17168 D37 -2.94039 -0.00000 0.00000 0.00001 0.00001 -2.94038 D38 -0.89265 0.00000 0.00000 0.00001 0.00001 -0.89264 D39 1.15748 0.00000 0.00000 -0.00000 -0.00000 1.15747 D40 -0.92715 0.00000 0.00000 -0.00001 -0.00001 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00001 -0.00001 1.12352 D44 -0.97651 -0.00000 0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12354 D51 -2.01309 0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 -0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00001 0.00001 -1.07252 D58 3.10739 0.00000 0.00000 0.00001 0.00001 3.10739 D59 1.01956 0.00000 0.00000 0.00001 0.00001 1.01956 D60 -3.11782 0.00000 0.00000 0.00001 0.00001 -3.11782 D61 1.06209 0.00000 0.00000 0.00001 0.00001 1.06210 D62 -1.02574 0.00000 0.00000 0.00001 0.00001 -1.02573 D63 1.92717 0.00000 0.00000 0.00004 0.00004 1.92721 D64 -1.24577 0.00000 0.00000 0.00005 0.00005 -1.24572 D65 -2.17268 0.00000 0.00000 0.00004 0.00004 -2.17264 D66 0.93757 0.00000 0.00000 0.00004 0.00004 0.93762 D67 -0.11054 0.00000 0.00000 0.00004 0.00004 -0.11049 D68 2.99972 0.00000 0.00000 0.00004 0.00004 2.99976 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00787 D85 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 0.00001 0.00001 3.13868 D87 -3.14053 -0.00000 0.00000 -0.00001 -0.00001 -3.14055 D88 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12054 -0.00000 0.00000 0.00007 0.00007 -3.12047 D90 0.02137 0.00000 0.00000 0.00007 0.00007 0.02144 D91 0.01993 0.00000 0.00000 0.00008 0.00008 0.02001 D92 -3.12134 0.00000 0.00000 0.00008 0.00008 -3.12126 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00215 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 0.00001 0.00001 -3.14101 D102 0.00199 0.00000 0.00000 0.00001 0.00001 0.00200 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 0.00001 0.00001 -3.13991 D105 3.14126 -0.00000 0.00000 -0.00001 -0.00001 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D107 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 0.00000 0.00000 -0.00001 -0.00001 3.13988 D112 -0.00100 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000512 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-2.182983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713837 2.562425 2 9 0 -3.569245 -1.143934 1.731366 3 9 0 -7.010186 -1.112369 -1.438965 4 8 0 -0.873664 0.291227 -1.258035 5 7 0 -2.131430 2.040654 0.731658 6 7 0 1.550462 -1.017462 0.229478 7 7 0 -1.824156 2.743484 -0.381008 8 7 0 -3.485674 3.761344 0.752596 9 7 0 8.661896 0.927655 -1.670984 10 6 0 -1.561452 -0.209459 -0.138609 11 6 0 -0.886594 -1.561894 0.255941 12 6 0 -1.438679 0.801544 1.026214 13 6 0 -3.038262 -0.457423 -0.476339 14 6 0 -0.805207 -2.513076 -0.941168 15 6 0 0.478576 -1.382924 0.865910 16 6 0 -3.968998 -0.908047 0.461445 17 6 0 -3.519371 -0.241689 -1.770108 18 6 0 2.652337 -0.968180 1.054883 19 6 0 -5.304117 -1.135582 0.170134 20 6 0 -4.850940 -0.455922 -2.113832 21 6 0 -3.122910 2.659254 1.391419 22 6 0 2.404347 -1.315458 2.360719 23 6 0 -5.722308 -0.899849 -1.131269 24 6 0 3.949152 -0.565488 0.491112 25 6 0 -2.666587 3.762957 -0.324993 26 6 0 5.113457 -0.519750 1.274018 27 6 0 4.034954 -0.215337 -0.865013 28 6 0 6.325586 -0.137016 0.724150 29 6 0 5.242131 0.169013 -1.426799 30 6 0 6.397447 0.210585 -0.633495 31 6 0 7.645485 0.605788 -1.205329 32 1 0 -1.526755 -2.011928 1.020667 33 1 0 -0.380771 1.026735 1.183390 34 1 0 -1.859942 0.400841 1.947991 35 1 0 -0.152258 -2.099707 -1.711235 36 1 0 -1.796774 -2.677421 -1.370558 37 1 0 -0.403643 -3.479090 -0.624216 38 1 0 -1.072791 1.246419 -1.314478 39 1 0 -2.815695 0.097099 -2.521989 40 1 0 -5.988989 -1.483972 0.933955 41 1 0 -5.210764 -0.284951 -3.122143 42 1 0 -3.536239 2.282196 2.316546 43 1 0 3.087457 -1.360569 3.196789 44 1 0 -2.680973 4.529519 -1.087755 45 1 0 5.079888 -0.786073 2.325150 46 1 0 3.137034 -0.249025 -1.471420 47 1 0 7.218675 -0.105829 1.339009 48 1 0 5.296444 0.437762 -2.476446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610620 4.273449 6.297596 0.000000 5 N 5.075432 3.634326 6.201243 2.932806 0.000000 6 N 2.562361 5.336953 8.722236 3.130775 4.812545 7 N 5.930114 4.755994 6.548419 2.772396 1.351449 8 N 7.155972 5.002672 6.401422 4.786120 2.189792 9 N 9.352613 12.863448 15.806001 9.565693 11.113386 10 C 3.861236 2.898497 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369706 2.392979 3.841130 12 C 3.672137 2.970090 6.386068 2.407791 1.449849 13 C 5.017573 2.372173 4.139056 2.420126 2.919245 14 C 3.916341 4.081287 6.380560 2.822979 5.029282 15 C 1.749923 4.146202 7.840102 3.023653 4.307092 16 C 5.229518 1.352089 3.591953 3.738444 3.484897 17 C 6.259362 3.616193 3.612967 2.746995 3.659823 18 C 2.537978 6.260719 9.980201 4.400952 5.660564 19 C 6.536792 2.333944 2.345295 4.868712 4.524348 20 C 7.405313 4.111162 2.355570 4.136344 4.661057 21 C 5.958803 3.844349 6.111230 4.205504 1.342007 22 C 1.711966 6.009103 10.154421 5.140251 5.872870 23 C 7.497865 3.590255 1.341071 4.994405 5.001146 24 C 3.979085 7.641932 11.141426 5.201254 6.619919 25 C 7.072252 5.396386 6.623941 4.017219 2.090271 26 C 4.702262 8.717115 12.437612 6.550923 7.703130 27 C 4.977246 8.088716 11.096360 4.950314 6.757452 28 C 6.077374 9.996802 13.545227 7.479416 8.732893 29 C 6.294723 9.451888 12.319146 6.119344 7.907679 30 C 6.767010 10.332582 13.496800 7.298330 8.829187 31 C 8.191563 11.724158 14.757890 8.525118 10.069699 32 H 2.767123 2.330295 6.076759 3.305077 4.107625 33 H 3.270295 3.895953 7.443229 2.597012 2.072897 34 H 3.416103 2.314081 6.347148 3.356093 2.059650 35 H 4.385214 4.943765 6.933984 2.538185 5.198792 36 H 4.784483 3.887823 5.443687 3.110894 5.176054 37 H 3.821712 4.585059 7.064814 3.852004 5.940641 38 H 5.207883 4.606869 6.389996 0.977358 2.436842 39 H 6.469672 4.494333 4.497723 2.325241 3.851214 40 H 6.938361 2.570340 2.609920 5.841463 5.229213 41 H 8.360999 5.195092 2.599160 4.755766 5.453670 42 H 5.866400 3.475901 6.139645 4.881689 2.131596 43 H 2.446068 6.819537 11.113694 6.185820 6.699401 44 H 8.005383 6.397229 7.120136 4.610692 3.131567 45 H 4.432918 8.676875 12.666685 7.031684 7.907763 46 H 4.909957 7.485511 10.183932 4.052543 6.152471 47 H 6.775319 10.844852 14.532403 8.508128 9.612529 48 H 7.118626 9.940216 12.447185 6.290965 8.248304 6 7 8 9 10 6 N 0.000000 7 N 5.089740 0.000000 8 N 6.962278 2.254271 0.000000 9 N 7.613654 10.720008 12.706967 0.000000 10 C 3.236104 2.974499 4.501572 10.399907 0.000000 11 C 2.497268 4.452079 5.944641 10.054082 1.562109 12 C 3.588667 2.428991 3.609082 10.455257 1.547260 13 C 4.676346 3.424755 4.416838 11.842268 1.535094 14 C 3.025963 5.383629 7.030085 10.099371 2.553950 15 C 1.299056 4.887190 6.495507 8.873631 2.558866 16 C 5.525416 4.317842 4.703359 12.940500 2.577667 17 C 5.504850 3.703325 4.731749 12.237665 2.548779 18 C 1.377625 5.989760 7.754673 6.865810 4.444783 19 C 6.855853 5.240329 5.256033 14.237141 3.867889 20 C 6.839911 4.732897 5.278797 13.590701 3.844865 21 C 6.058775 2.198944 1.324499 12.298715 3.606750 22 C 2.315191 6.470882 7.940550 7.774517 4.816372 23 C 7.399909 5.388168 5.502563 14.509872 4.332982 24 C 2.454882 6.711258 8.606190 5.395748 5.557883 25 C 6.398699 1.323689 1.353552 11.755218 4.127487 26 C 3.746160 7.843359 9.620016 4.833160 6.829803 27 C 2.830904 6.581646 8.659706 4.833696 5.643356 28 C 4.880747 8.714181 10.557407 3.511202 7.934417 29 C 4.216563 7.593023 9.686547 3.511404 6.934798 30 C 5.074060 8.606630 10.592697 2.591969 7.985326 31 C 6.468610 9.742861 11.734296 1.163411 9.304311 32 H 3.329296 4.966598 6.102451 10.940510 2.143367 33 H 2.969570 2.734581 4.159820 9.482989 2.160987 34 H 4.073785 3.303558 3.919817 11.139281 2.194416 35 H 2.799442 5.293510 7.178722 9.319649 2.834082 36 H 4.064427 5.510551 6.986978 11.066644 2.768377 37 H 3.256828 6.387287 7.988643 10.134057 3.502403 38 H 3.793470 1.917582 4.052116 9.746427 1.934177 39 H 5.279786 3.545463 4.959685 11.539026 2.710646 40 H 7.586648 6.078350 5.814879 15.074816 4.730524 41 H 7.581828 5.306067 5.861914 14.000963 4.714302 42 H 6.412341 3.228129 2.153226 12.904638 4.016953 43 H 3.359317 7.332655 8.684131 7.746326 5.836291 44 H 7.099940 2.103223 2.150471 11.915295 4.961060 45 H 4.111232 8.212606 9.824500 5.633537 7.107039 46 H 2.449645 5.895550 8.055406 5.652301 4.884027 47 H 5.847287 9.635862 11.396578 3.494430 8.904197 48 H 4.844800 7.772397 9.929678 3.495001 7.274278 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906224 3.070555 0.000000 15 C 1.505916 2.910921 3.876382 2.488147 0.000000 16 C 3.157683 3.105508 1.395984 3.814842 4.491104 17 C 3.574819 3.638273 1.397084 3.634973 4.922864 18 C 3.676253 4.457483 5.915102 4.280833 2.221027 19 C 4.438875 4.407601 2.451923 4.834529 5.829650 20 C 4.749215 4.804648 2.442783 4.687748 6.175916 21 C 4.910042 2.533988 3.634469 6.129087 5.439307 22 C 3.914220 4.586006 6.197348 4.757939 2.438770 23 C 5.074129 5.089101 2.797995 5.178468 6.532461 24 C 4.942931 5.584249 7.054899 5.333709 3.585188 25 C 5.644458 3.479007 4.239417 6.575181 6.147389 26 C 6.174395 6.688625 8.337755 6.626536 4.732203 27 C 5.224116 5.879749 7.088022 5.358410 4.123976 28 C 7.366480 7.826617 9.445924 7.698516 5.979959 29 C 6.587027 7.144970 8.358272 6.633230 5.509672 30 C 7.549174 8.031733 9.460631 7.706570 6.310350 31 C 8.923594 9.356288 10.761240 9.011730 7.720724 32 H 1.094140 2.814856 2.634799 2.149553 2.107356 33 H 2.795893 1.092971 3.466942 4.150199 2.577930 34 H 2.768170 1.089816 2.828857 4.236817 3.133908 35 H 2.167550 4.191153 3.542751 1.090972 2.748346 36 H 2.172171 4.239805 2.696166 1.092973 3.443070 37 H 2.164153 4.703089 4.011678 1.093112 2.718952 38 H 3.222966 2.410524 2.732880 3.787449 3.751570 39 H 3.767039 3.870680 2.131130 3.654322 4.951823 40 H 5.147835 5.092879 3.427757 5.607739 6.468712 41 H 5.633869 5.711214 3.427796 5.397233 7.034110 42 H 5.103307 2.873507 3.943818 6.408266 5.626383 43 H 4.947949 5.465531 7.199443 5.796878 3.498536 44 H 6.490811 4.462058 5.036971 7.289591 6.982588 45 H 6.362581 6.833702 8.594226 6.948793 4.863917 46 H 4.571321 5.317801 6.258425 4.576937 3.717019 47 H 8.305934 8.710392 10.422277 8.681977 6.876316 48 H 7.049434 7.600187 8.617953 6.949436 6.139877 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648147 6.826297 0.000000 19 C 1.385343 2.783685 8.007244 0.000000 20 C 2.759401 1.391805 8.161025 2.425657 0.000000 21 C 3.782374 4.309050 6.828251 4.544225 4.997720 22 C 6.662789 7.301174 1.373794 8.015699 8.567357 23 C 2.368734 2.386257 8.655554 1.387120 1.386284 24 C 7.925612 7.810045 1.470282 9.276369 9.178201 25 C 4.912539 4.341980 7.251115 5.585464 5.076445 26 C 9.126995 9.158042 2.511219 10.493982 10.524771 27 C 8.142640 7.608398 2.482821 9.441219 8.976444 28 C 10.326759 10.156547 3.780605 11.685634 11.535622 29 C 9.464166 8.777839 3.762843 10.745953 10.135712 30 C 10.483960 9.991983 4.273869 11.806125 11.364940 31 C 11.830725 11.211208 5.702408 13.138358 12.574309 32 H 2.737852 3.859105 4.307597 3.969868 4.826639 33 H 4.140044 4.492534 3.632621 5.471895 5.749119 34 H 2.893289 4.121991 4.799221 4.169378 5.116495 35 H 4.550615 3.846186 4.098477 5.568728 4.994169 36 H 3.347458 3.009945 5.347790 4.129461 3.849083 37 H 4.527768 4.636981 4.296865 5.489779 5.580050 38 H 4.022890 2.899624 4.939119 5.077610 4.220350 39 H 3.352806 1.084095 6.620287 3.867722 2.148174 40 H 2.152979 3.867071 8.657550 1.083442 3.411898 41 H 3.843480 2.165798 8.929877 3.401673 1.084156 42 H 3.715687 4.803230 7.103183 4.406096 5.371591 43 H 7.581586 8.340991 2.220599 8.923551 9.593708 44 H 5.798806 4.892131 7.953602 6.368402 5.533193 45 H 9.239622 9.540165 2.745860 10.611023 10.882781 46 H 7.393643 6.663106 2.671015 8.644866 8.016435 47 H 11.250675 11.179923 4.655730 12.619309 12.558674 48 H 9.812789 8.870127 4.630147 11.038645 10.193114 21 22 23 24 25 21 C 0.000000 22 C 6.876660 0.000000 23 C 5.078193 8.854899 0.000000 24 C 7.824550 2.538564 9.812291 0.000000 25 C 2.091044 7.662749 5.632874 7.947923 0.000000 26 C 8.829359 3.025450 11.106020 1.403794 9.023719 27 C 8.036777 3.778160 9.784867 1.403226 7.812113 28 C 9.876155 4.409444 12.213773 2.425970 9.857468 29 C 9.171563 4.960037 11.020378 2.426864 8.756611 30 C 10.036606 5.219097 12.180694 2.803779 9.740187 31 C 11.265795 6.624002 13.452521 4.232337 10.820422 32 H 4.950264 4.211221 4.844606 5.688425 6.038156 33 H 3.198081 3.824768 6.131997 4.665046 3.871317 34 H 2.646751 4.615213 5.107985 6.066454 4.137749 35 H 6.410846 4.871559 5.727258 4.901605 6.527967 36 H 6.153637 5.781591 4.315882 6.398573 6.582420 37 H 7.009741 4.634215 5.932773 5.355357 7.593267 38 H 3.677087 5.671047 5.124261 5.635874 3.138826 39 H 4.687621 7.285945 3.372894 7.435116 4.276393 40 H 5.058656 8.515406 2.162745 9.990314 6.336684 41 H 5.779249 9.440002 2.145544 9.850806 5.539173 42 H 1.081145 6.945187 5.176073 8.214170 3.150664 43 H 7.614919 1.080595 9.826307 2.948790 8.471275 44 H 3.136798 8.480343 6.223315 8.509435 1.081494 45 H 8.945839 2.727642 11.342276 2.165853 9.366153 46 H 7.472672 4.044675 8.889725 2.147374 7.147888 47 H 10.704989 5.068022 13.198552 3.408811 10.744990 48 H 9.527903 5.902218 11.180859 3.410001 8.893567 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790227 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141347 8.078520 7.520932 8.394570 33 H 5.708447 5.023676 6.822055 6.258259 7.064800 34 H 7.066118 6.560676 8.293970 7.866537 8.653597 35 H 6.255857 4.669013 7.193450 5.858961 7.028343 36 H 7.707179 6.350314 8.764370 7.592861 8.719467 37 H 6.542123 5.514635 7.633483 6.769605 7.737481 38 H 6.934646 5.331773 7.797812 6.407157 7.572393 39 H 8.812583 7.055110 9.703362 8.132230 9.405385 40 H 11.149424 10.262804 12.389796 11.594980 12.599691 41 H 11.223675 9.517499 12.161547 10.599212 11.882318 42 H 9.151776 8.583878 10.278322 9.774352 10.567518 43 H 2.916968 4.325221 4.253998 5.325393 5.300531 44 H 9.582600 8.225993 10.304255 9.050114 10.063660 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159932 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794768 0.000000 33 H 8.384745 3.251651 0.000000 34 H 10.016914 2.606223 1.778850 0.000000 35 H 8.269246 3.059450 4.266815 4.749617 0.000000 36 H 9.998150 2.496747 4.716830 4.526859 1.776020 37 H 9.045019 2.473780 4.854937 4.877593 1.774120 38 H 8.742462 4.034330 2.601249 3.460970 3.493044 39 H 10.555976 4.319696 4.530222 4.581097 3.546431 40 H 13.958599 4.494194 6.149632 4.650786 6.437669 41 H 13.028842 5.806655 6.602043 6.115928 5.556301 42 H 11.842504 4.914960 3.580113 2.546625 6.846563 43 H 6.634819 5.143027 4.667076 5.398038 5.927122 44 H 11.047408 6.969089 4.766396 5.189974 7.122483 45 H 4.580812 6.844862 5.865891 7.050692 6.737462 46 H 4.596481 5.573980 4.588085 6.089701 3.781795 47 H 2.676233 8.956400 7.684952 9.113114 8.222542 48 H 2.676185 8.049027 6.780270 8.413731 6.059096 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990466 4.822308 0.000000 39 H 3.172058 4.712607 2.411791 0.000000 40 H 4.930493 6.132249 6.056359 4.951074 0.000000 41 H 4.521868 6.288925 4.768183 2.498500 4.300607 42 H 6.420146 7.187048 4.508409 5.357729 4.702293 43 H 6.815458 5.592494 6.667502 8.347240 9.355079 44 H 7.266482 8.339000 3.662840 4.660636 7.154883 45 H 8.032679 6.783820 7.431916 9.306717 11.177769 46 H 5.499976 4.866976 4.470302 6.054624 9.518151 47 H 9.758747 8.563461 8.810106 10.753467 13.285545 48 H 7.825669 7.159851 6.524664 8.119416 11.945078 41 42 43 44 45 41 H 0.000000 42 H 6.242885 0.000000 43 H 10.485529 7.610382 0.000000 44 H 5.806694 4.167878 9.291138 0.000000 45 H 11.654254 9.146146 2.249352 10.006718 0.000000 46 H 8.509518 8.080119 4.798975 7.538626 4.298494 47 H 13.207002 11.060127 4.700285 11.197261 2.451451 48 H 10.551808 10.217192 6.348166 9.072493 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741415 0.0622868 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2533238074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1468 418. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2785. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2830 2648. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000377 -0.000003221 -0.000001961 2 9 0.000000332 -0.000002296 -0.000000714 3 9 -0.000000156 0.000001454 -0.000000234 4 8 -0.000000258 0.000001616 0.000000659 5 7 -0.000000068 -0.000000666 0.000002832 6 7 0.000000031 -0.000000102 -0.000001211 7 7 -0.000000119 0.000000406 0.000003776 8 7 0.000000054 -0.000001182 0.000005414 9 7 -0.000000385 0.000002340 0.000000053 10 6 -0.000000010 0.000000052 0.000000056 11 6 0.000000240 -0.000000437 -0.000001763 12 6 0.000000111 -0.000001383 0.000001309 13 6 0.000000008 0.000000383 0.000000092 14 6 -0.000000043 0.000001110 -0.000002808 15 6 0.000000167 -0.000001017 -0.000001729 16 6 0.000000236 -0.000000780 -0.000000542 17 6 -0.000000274 0.000002034 0.000000321 18 6 0.000000366 -0.000001288 -0.000001570 19 6 -0.000000104 -0.000000462 -0.000000656 20 6 -0.000000222 0.000002362 0.000000251 21 6 -0.000000048 -0.000001985 0.000003899 22 6 0.000000324 -0.000002730 -0.000001816 23 6 -0.000000143 0.000001039 -0.000000010 24 6 0.000000035 -0.000000423 -0.000001296 25 6 -0.000000135 0.000000048 0.000004957 26 6 0.000000257 -0.000001324 -0.000001303 27 6 -0.000000100 0.000001131 -0.000000579 28 6 0.000000123 -0.000000635 -0.000001056 29 6 -0.000000302 0.000001942 -0.000000396 30 6 -0.000000181 0.000000993 -0.000000379 31 6 0.000000070 0.000001928 -0.000000402 32 1 0.000000195 -0.000001334 -0.000002098 33 1 0.000000121 -0.000001512 0.000001405 34 1 0.000000248 -0.000002508 0.000000903 35 1 -0.000000178 0.000002068 -0.000002412 36 1 -0.000000117 0.000001562 -0.000002940 37 1 0.000000076 0.000000681 -0.000004111 38 1 -0.000000218 0.000001536 0.000001759 39 1 -0.000000389 0.000002955 0.000000642 40 1 0.000000229 -0.000001437 -0.000000835 41 1 -0.000000437 0.000003575 0.000000544 42 1 0.000000206 -0.000003031 0.000003462 43 1 0.000000420 -0.000003802 -0.000002112 44 1 -0.000000372 0.000001216 0.000006071 45 1 0.000000371 -0.000002671 -0.000001615 46 1 -0.000000223 0.000001887 -0.000000671 47 1 0.000000229 -0.000001335 -0.000001088 48 1 -0.000000345 0.000003242 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000056 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= 2.46D-11 DEPred=-2.18D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-5.46955245D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39711 0.60289 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 -0.00000 0.00000 3.30688 R2 3.23515 0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 -0.00000 2.53426 R5 2.65697 0.00000 -0.00000 0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 0.00000 -0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 0.00000 -0.00000 2.53603 R10 2.45486 0.00000 -0.00000 0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 -0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 -0.00000 0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 -0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 -0.00000 -0.00000 0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 -0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 0.00000 -0.00000 1.90851 A14 1.92571 0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 0.00000 1.94263 A16 1.97257 0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 -0.00000 0.00000 1.92018 A19 1.89867 -0.00000 -0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 -0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 -0.00000 1.94720 A22 1.89190 0.00000 -0.00000 -0.00000 -0.00000 1.89190 A23 1.87694 -0.00000 -0.00000 0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 0.00000 -0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 -0.00000 0.00000 1.90526 A27 2.14809 -0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 -0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89932 -0.00000 -0.00000 0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04180 0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 -0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12541 0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 0.00000 -0.00000 0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 0.00000 -0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 -0.00000 0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09963 0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00001 0.00000 0.00001 3.14047 D5 -2.80481 -0.00000 -0.00000 0.00000 -0.00000 -2.80481 D6 -0.72555 -0.00000 -0.00000 0.00000 -0.00000 -0.72556 D7 1.39688 0.00000 -0.00000 0.00000 -0.00000 1.39687 D8 3.11397 -0.00000 -0.00000 0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 -0.00000 0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00001 0.00000 -0.00000 2.12778 D14 -2.06822 -0.00000 -0.00001 0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00001 0.00000 -0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 0.00000 -0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 -0.00000 0.00000 0.03299 D20 -0.00835 0.00000 0.00000 -0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 -0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 -0.00001 0.00000 -0.00001 -3.13711 D24 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 -0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92453 -0.00000 -0.00001 0.00000 -0.00001 -0.92453 D31 1.24660 -0.00000 -0.00001 0.00000 -0.00001 1.24660 D32 -2.98884 -0.00000 -0.00001 0.00000 -0.00001 -2.98885 D33 -2.99463 -0.00000 -0.00001 0.00000 -0.00001 -2.99463 D34 -0.82350 -0.00000 -0.00001 0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00001 0.00000 -0.00001 1.22424 D36 1.17168 -0.00000 -0.00001 0.00000 -0.00001 1.17167 D37 -2.94038 0.00000 -0.00001 0.00000 -0.00000 -2.94038 D38 -0.89264 -0.00000 -0.00001 0.00000 -0.00001 -0.89264 D39 1.15747 -0.00000 0.00000 -0.00000 0.00000 1.15747 D40 -0.92716 -0.00000 0.00000 -0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 -0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 0.00000 -3.07503 D43 1.12352 0.00000 0.00000 -0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 -0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 -0.00000 0.00000 1.13004 D48 -3.09943 0.00000 -0.00000 0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 -0.00000 -0.00000 -0.00000 0.04713 D50 1.12354 -0.00000 -0.00000 0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 -0.00000 0.00000 -0.00000 -0.98932 D53 2.15723 0.00000 -0.00000 0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 -0.00000 0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 0.00000 -0.00000 -3.06324 D57 -1.07252 -0.00000 -0.00000 0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 -0.00000 0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 -0.00000 1.06210 D62 -1.02573 -0.00000 -0.00000 0.00000 -0.00000 -1.02574 D63 1.92721 -0.00000 -0.00003 0.00001 -0.00002 1.92719 D64 -1.24572 -0.00000 -0.00003 0.00001 -0.00002 -1.24574 D65 -2.17264 -0.00000 -0.00003 0.00001 -0.00002 -2.17266 D66 0.93762 -0.00000 -0.00003 0.00001 -0.00002 0.93760 D67 -0.11049 -0.00000 -0.00003 0.00001 -0.00002 -0.11051 D68 2.99976 -0.00000 -0.00003 0.00001 -0.00002 2.99974 D69 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 -0.00000 0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 -0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 -0.00000 0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 -0.00000 0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 -0.00000 3.13228 D84 -0.00787 -0.00000 -0.00000 0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D86 3.13868 0.00000 -0.00000 -0.00000 -0.00001 3.13867 D87 -3.14055 0.00000 0.00001 -0.00000 0.00001 -3.14054 D88 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12047 -0.00000 -0.00004 -0.00001 -0.00005 -3.12052 D90 0.02144 -0.00000 -0.00004 -0.00001 -0.00005 0.02139 D91 0.02001 -0.00000 -0.00005 -0.00001 -0.00005 0.01996 D92 -3.12126 -0.00000 -0.00005 -0.00001 -0.00005 -3.12132 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00215 -0.00000 -0.00000 0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D102 0.00200 -0.00000 -0.00001 -0.00000 -0.00001 0.00199 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13991 0.00000 -0.00000 -0.00000 -0.00001 -3.13992 D105 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00063 0.00000 0.00000 -0.00000 0.00000 0.00064 D107 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 -0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.013387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713803 2.562424 2 9 0 -3.569247 -1.143956 1.731354 3 9 0 -7.010177 -1.112383 -1.438989 4 8 0 -0.873667 0.291259 -1.258022 5 7 0 -2.131456 2.040654 0.731686 6 7 0 1.550469 -1.017451 0.229472 7 7 0 -1.824184 2.743499 -0.380972 8 7 0 -3.485718 3.761329 0.752635 9 7 0 8.661926 0.927579 -1.671001 10 6 0 -1.561455 -0.209444 -0.138604 11 6 0 -0.886588 -1.561879 0.255934 12 6 0 -1.438694 0.801547 1.026230 13 6 0 -3.038262 -0.457416 -0.476342 14 6 0 -0.805196 -2.513051 -0.941182 15 6 0 0.478581 -1.382905 0.865905 16 6 0 -3.968997 -0.908058 0.461434 17 6 0 -3.519368 -0.241671 -1.770110 18 6 0 2.652342 -0.968163 1.054878 19 6 0 -5.304113 -1.135601 0.170116 20 6 0 -4.850935 -0.455912 -2.113841 21 6 0 -3.122945 2.659236 1.391449 22 6 0 2.404348 -1.315427 2.360718 23 6 0 -5.722302 -0.899856 -1.131285 24 6 0 3.949161 -0.565487 0.491106 25 6 0 -2.666627 3.762962 -0.324950 26 6 0 5.113453 -0.519690 1.274027 27 6 0 4.034982 -0.215412 -0.865038 28 6 0 6.325587 -0.136976 0.724158 29 6 0 5.242164 0.168919 -1.426827 30 6 0 6.397467 0.210548 -0.633506 31 6 0 7.645510 0.605730 -1.205343 32 1 0 -1.526747 -2.011923 1.020657 33 1 0 -0.380788 1.026746 1.183411 34 1 0 -1.859956 0.400831 1.948002 35 1 0 -0.152252 -2.099671 -1.711247 36 1 0 -1.796763 -2.677399 -1.370571 37 1 0 -0.403624 -3.479064 -0.624238 38 1 0 -1.072801 1.246450 -1.314456 39 1 0 -2.815692 0.097131 -2.521985 40 1 0 -5.988985 -1.484005 0.933931 41 1 0 -5.210756 -0.284931 -3.122151 42 1 0 -3.536275 2.282163 2.316570 43 1 0 3.087457 -1.360537 3.196788 44 1 0 -2.681018 4.529532 -1.087703 45 1 0 5.079870 -0.785949 2.325175 46 1 0 3.137071 -0.249144 -1.471458 47 1 0 7.218665 -0.105742 1.339029 48 1 0 5.296491 0.437608 -2.476488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436833 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610608 4.273448 6.297596 0.000000 5 N 5.075412 3.634325 6.201241 2.932806 0.000000 6 N 2.562361 5.336960 8.722237 3.130781 4.812566 7 N 5.930093 4.755993 6.548416 2.772397 1.351449 8 N 7.155951 5.002668 6.401414 4.786120 2.189792 9 N 9.352613 12.863470 15.806014 9.565719 11.113457 10 C 3.861226 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369706 2.392979 3.841130 12 C 3.672118 2.970090 6.386067 2.407791 1.449849 13 C 5.017567 2.372172 4.139056 2.420126 2.919244 14 C 3.916350 4.081280 6.380554 2.822982 5.029282 15 C 1.749924 4.146204 7.840103 3.023650 4.307094 16 C 5.229514 1.352089 3.591953 3.738444 3.484896 17 C 6.259357 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260726 9.980203 4.400953 5.660579 19 C 6.536790 2.333944 2.345295 4.868713 4.524347 20 C 7.405310 4.111162 2.355570 4.136345 4.661054 21 C 5.958781 3.844345 6.111224 4.205504 1.342007 22 C 1.711966 6.009105 10.154422 5.140243 5.872865 23 C 7.497863 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641944 11.141430 5.201262 6.619951 25 C 7.072231 5.396383 6.623934 4.017220 2.090271 26 C 4.702262 8.717117 12.437610 6.550917 7.703129 27 C 4.977247 8.088741 11.096373 4.950351 6.757537 28 C 6.077373 9.996809 13.545229 7.479417 8.732909 29 C 6.294724 9.451915 12.319161 6.119383 7.907771 30 C 6.767010 10.332600 13.496809 7.298350 8.829245 31 C 8.191563 11.724178 14.757901 8.525141 10.069764 32 H 2.767124 2.330293 6.076762 3.305078 4.107622 33 H 3.270272 3.895954 7.443228 2.597011 2.072897 34 H 3.416085 2.314082 6.347149 3.356093 2.059650 35 H 4.385223 4.943758 6.933974 2.538188 5.198794 36 H 4.784489 3.887813 5.443679 3.110901 5.176054 37 H 3.821728 4.585053 7.064809 3.852007 5.940642 38 H 5.207868 4.606869 6.389995 0.977358 2.436844 39 H 6.469665 4.494333 4.497723 2.325242 3.851212 40 H 6.938360 2.570340 2.609920 5.841463 5.229211 41 H 8.360996 5.195092 2.599159 4.755766 5.453668 42 H 5.866380 3.475896 6.139639 4.881689 2.131596 43 H 2.446067 6.819539 11.113695 6.185811 6.699394 44 H 8.005362 6.397226 7.120128 4.610693 3.131567 45 H 4.432917 8.676866 12.666677 7.031662 7.907725 46 H 4.909959 7.485546 10.183952 4.052605 6.152593 47 H 6.775319 10.844854 14.532400 8.508121 9.612526 48 H 7.118627 9.940251 12.447206 6.291019 8.248426 6 7 8 9 10 6 N 0.000000 7 N 5.089761 0.000000 8 N 6.962300 2.254271 0.000000 9 N 7.613656 10.720086 12.707061 0.000000 10 C 3.236113 2.974499 4.501571 10.399932 0.000000 11 C 2.497268 4.452080 5.944639 10.054084 1.562109 12 C 3.588687 2.428991 3.609082 10.455308 1.547260 13 C 4.676351 3.424754 4.416834 11.842289 1.535094 14 C 3.025955 5.383632 7.030083 10.099355 2.553951 15 C 1.299056 4.887191 6.495509 8.873633 2.558866 16 C 5.525421 4.317840 4.703354 12.940520 2.577666 17 C 5.504853 3.703322 4.731743 12.237683 2.548779 18 C 1.377625 5.989774 7.754691 6.865810 4.444788 19 C 6.855857 5.240327 5.256027 14.237158 3.867889 20 C 6.839913 4.732894 5.278790 13.590715 3.844864 21 C 6.058797 2.198944 1.324499 12.298797 3.606749 22 C 2.315191 6.470876 7.940546 7.774517 4.816368 23 C 7.399911 5.388166 5.502555 14.509887 4.332982 24 C 2.454883 6.711291 8.606229 5.395748 5.557895 25 C 6.398721 1.323689 1.353553 11.755311 4.127486 26 C 3.746161 7.843356 9.620017 4.833160 6.829801 27 C 2.830905 6.581740 8.659807 4.833696 5.643390 28 C 4.880748 8.714197 10.557429 3.511202 7.934422 29 C 4.216564 7.593125 9.686661 3.511404 6.934833 30 C 5.074062 8.606693 10.592770 2.591969 7.985347 31 C 6.468612 9.742934 11.734382 1.163411 9.304335 32 H 3.329295 4.966596 6.102446 10.940509 2.143366 33 H 2.969595 2.734580 4.159820 9.483047 2.160987 34 H 4.073802 3.303558 3.919816 11.139329 2.194416 35 H 2.799437 5.293514 7.178722 9.319634 2.834082 36 H 4.064422 5.510554 6.986974 11.066630 2.768378 37 H 3.256814 6.387289 7.988641 10.134023 3.502403 38 H 3.793482 1.917583 4.052117 9.746471 1.934177 39 H 5.279789 3.545461 4.959680 11.539043 2.710647 40 H 7.586652 6.078349 5.814872 15.074832 4.730523 41 H 7.581828 5.306065 5.861906 14.000975 4.714302 42 H 6.412362 3.228129 2.153226 12.904716 4.016951 43 H 3.359316 7.332646 8.684125 7.746325 5.836286 44 H 7.099962 2.103223 2.150471 11.915396 4.961059 45 H 4.111233 8.212564 9.824455 5.633536 7.107022 46 H 2.449646 5.895687 8.055546 5.652301 4.884079 47 H 5.847289 9.635856 11.396576 3.494430 8.904194 48 H 4.844801 7.772537 9.929832 3.495001 7.274325 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814835 4.491105 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457496 5.915105 4.280830 2.221027 19 C 4.438874 4.407601 2.451923 4.834522 5.829651 20 C 4.749215 4.804648 2.442783 4.687745 6.175916 21 C 4.910040 2.533988 3.634465 6.129085 5.439310 22 C 3.914220 4.586002 6.197346 4.757943 2.438770 23 C 5.074129 5.089101 2.797995 5.178462 6.532462 24 C 4.942932 5.584275 7.054907 5.333701 3.585189 25 C 5.644457 3.479007 4.239414 6.575181 6.147391 26 C 6.174396 6.688625 8.337753 6.626541 4.732203 27 C 5.224117 5.879815 7.088048 5.358383 4.123977 28 C 7.366482 7.826630 9.445927 7.698517 5.979959 29 C 6.587029 7.145038 8.358299 6.633202 5.509673 30 C 7.549176 8.031776 9.460647 7.706556 6.310351 31 C 8.923595 9.356336 10.761259 9.011715 7.720726 32 H 1.094140 2.814853 2.634801 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150202 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133912 35 H 2.167550 4.191155 3.542745 1.090972 2.748348 36 H 2.172171 4.239804 2.696162 1.092973 3.443070 37 H 2.164153 4.703090 4.011676 1.093112 2.718951 38 H 3.222966 2.410525 2.732880 3.787452 3.751568 39 H 3.767040 3.870679 2.131130 3.654324 4.951822 40 H 5.147834 5.092879 3.427757 5.607731 6.468713 41 H 5.633869 5.711213 3.427796 5.397231 7.034109 42 H 5.103304 2.873507 3.943814 6.408261 5.626386 43 H 4.947948 5.465526 7.199440 5.796881 3.498536 44 H 6.490811 4.462057 5.036968 7.289592 6.982590 45 H 6.362582 6.833672 8.594212 6.948811 4.863917 46 H 4.571323 5.317897 6.258464 4.576892 3.717022 47 H 8.305935 8.710390 10.422274 8.681984 6.876317 48 H 7.049436 7.600276 8.617990 6.949398 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648152 6.826298 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782370 4.309045 6.828268 4.544220 4.997715 22 C 6.662789 7.301171 1.373794 8.015701 8.567355 23 C 2.368734 2.386257 8.655556 1.387120 1.386284 24 C 7.925621 7.810050 1.470282 9.276376 9.178205 25 C 4.912535 4.341975 7.251131 5.585459 5.076439 26 C 9.126995 9.158038 2.511219 10.493982 10.524768 27 C 8.142663 7.608419 2.482822 9.441238 8.976461 28 C 10.326764 10.156548 3.780605 11.685638 11.535623 29 C 9.464190 8.777862 3.762844 10.745974 10.135731 30 C 10.483976 9.991996 4.273869 11.806138 11.364950 31 C 11.830743 11.211224 5.702409 13.138373 12.574322 32 H 2.737852 3.859108 4.307596 3.969869 4.826642 33 H 4.140044 4.492533 3.632639 5.471896 5.749118 34 H 2.893291 4.121991 4.799234 4.169379 5.116496 35 H 4.550608 3.846180 4.098476 5.568719 4.994161 36 H 3.347449 3.009945 5.347787 4.129451 3.849081 37 H 4.527763 4.636981 4.296858 5.489773 5.580048 38 H 4.022890 2.899623 4.939124 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867722 2.148174 40 H 2.152978 3.867071 8.657554 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715682 4.803226 7.103201 4.406090 5.371585 43 H 7.581586 8.340987 2.220599 8.923552 9.593706 44 H 5.798802 4.892126 7.953618 6.368397 5.533186 45 H 9.239612 9.540151 2.745860 10.611015 10.882769 46 H 7.393676 6.663140 2.671016 8.644893 8.016461 47 H 11.250675 11.179919 4.655730 12.619309 12.558669 48 H 9.812822 8.870161 4.630147 11.038673 10.193141 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078187 8.854899 0.000000 24 C 7.824586 2.538564 9.812297 0.000000 25 C 2.091044 7.662744 5.632868 7.947960 0.000000 26 C 8.829361 3.025449 11.106019 1.403794 9.023718 27 C 8.036868 3.778160 9.784883 1.403225 7.812215 28 C 9.876175 4.409443 12.213775 2.425971 9.857487 29 C 9.171663 4.960038 11.020397 2.426864 8.756726 30 C 10.036671 5.219097 12.180705 2.803780 9.740259 31 C 11.265871 6.624002 13.452534 4.232337 10.820507 32 H 4.950259 4.211220 4.844609 5.688424 6.038153 33 H 3.198082 3.824763 6.131997 4.665078 3.871317 34 H 2.646750 4.615211 5.107985 6.066479 4.137748 35 H 6.410845 4.871564 5.727248 4.901599 6.527969 36 H 6.153632 5.781593 4.315875 6.398567 6.582419 37 H 7.009738 4.634220 5.932769 5.355340 7.593267 38 H 3.677088 5.671039 5.124261 5.635891 3.138827 39 H 4.687617 7.285941 3.372894 7.435121 4.276389 40 H 5.058651 8.515408 2.162745 9.990321 6.336679 41 H 5.779244 9.439999 2.145544 9.850808 5.539167 42 H 1.081145 6.945186 5.176067 8.214206 3.150664 43 H 7.614914 1.080595 9.826307 2.948789 8.471267 44 H 3.136799 8.480337 6.223308 8.509473 1.081494 45 H 8.945799 2.727641 11.342267 2.165853 9.366107 46 H 7.472798 4.044677 8.889749 2.147374 7.148034 47 H 10.704988 5.068021 13.198550 3.408811 10.744985 48 H 9.528036 5.902218 11.180885 3.410001 8.893725 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141345 8.078520 7.520931 8.394569 33 H 5.708447 5.023756 6.822070 6.258339 7.064850 34 H 7.066119 6.560734 8.293983 7.866598 8.653636 35 H 6.255865 4.668986 7.193453 5.858935 7.028332 36 H 7.707185 6.350291 8.764371 7.592837 8.719455 37 H 6.542129 5.514584 7.633480 6.769553 7.737452 38 H 6.934640 5.331834 7.797817 6.407221 7.572429 39 H 8.812577 7.055132 9.703362 8.132255 9.405398 40 H 11.149426 10.262822 12.389801 11.595000 12.599704 41 H 11.223671 9.517513 12.161545 10.599228 11.882326 42 H 9.151779 8.583963 10.278343 9.774446 10.567580 43 H 2.916966 4.325222 4.253997 5.325393 5.300531 44 H 9.582599 8.226100 10.304275 9.050236 10.063737 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384800 3.251648 0.000000 34 H 10.016958 2.606219 1.778850 0.000000 35 H 8.269233 3.059450 4.266821 4.749618 0.000000 36 H 9.998137 2.496746 4.716832 4.526856 1.776020 37 H 9.044987 2.473780 4.854940 4.877592 1.774120 38 H 8.742503 4.034330 2.601248 3.460971 3.493048 39 H 10.555992 4.319700 4.530221 4.581097 3.546428 40 H 13.958615 4.494195 6.149632 4.650787 6.437659 41 H 13.028852 5.806659 6.602041 6.115928 5.556293 42 H 11.842576 4.914953 3.580114 2.546625 6.846560 43 H 6.634818 5.143026 4.667068 5.398034 5.927127 44 H 11.047499 6.969086 4.766396 5.189974 7.122486 45 H 4.580812 6.844864 5.865857 7.050666 6.737482 46 H 4.596481 5.573978 4.588198 6.089783 3.781745 47 H 2.676233 8.956401 7.684949 9.113113 8.222552 48 H 2.676185 8.049024 6.780372 8.413810 6.059057 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990472 4.822311 0.000000 39 H 3.172064 4.712609 2.411790 0.000000 40 H 4.930481 6.132243 6.056359 4.951074 0.000000 41 H 4.521867 6.288924 4.768182 2.498500 4.300607 42 H 6.420138 7.187043 4.508409 5.357725 4.702286 43 H 6.815460 5.592499 6.667492 8.347235 9.355082 44 H 7.266484 8.339001 3.662842 4.660631 7.154878 45 H 8.032696 6.783850 7.431885 9.306701 11.177763 46 H 5.499939 4.866898 4.470400 6.054660 9.518176 47 H 9.758755 8.563470 8.810098 10.753461 13.285546 48 H 7.825635 7.159781 6.524754 8.119452 11.945104 41 42 43 44 45 41 H 0.000000 42 H 6.242880 0.000000 43 H 10.485526 7.610379 0.000000 44 H 5.806686 4.167878 9.291129 0.000000 45 H 11.654242 9.146110 2.249348 10.006671 0.000000 46 H 8.509541 8.080236 4.798976 7.538778 4.298494 47 H 13.206996 11.060127 4.700283 11.197256 2.451451 48 H 10.551833 10.217315 6.348167 9.072663 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741424 0.0622864 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2524106219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2426. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2342 2256. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1633 995. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000462 -0.000003147 -0.000002069 2 9 0.000000308 -0.000002306 -0.000000759 3 9 -0.000000176 0.000001436 -0.000000238 4 8 -0.000000216 0.000001534 0.000000623 5 7 -0.000000019 -0.000000897 0.000002880 6 7 0.000000054 -0.000000196 -0.000001375 7 7 -0.000000217 0.000000320 0.000003831 8 7 -0.000000079 -0.000001067 0.000005280 9 7 -0.000000232 0.000002433 -0.000000027 10 6 -0.000000039 0.000000079 0.000000069 11 6 0.000000134 -0.000000393 -0.000001693 12 6 0.000000088 -0.000001319 0.000001314 13 6 -0.000000058 0.000000398 0.000000044 14 6 -0.000000038 0.000001102 -0.000002833 15 6 0.000000152 -0.000001073 -0.000001654 16 6 0.000000140 -0.000000753 -0.000000513 17 6 -0.000000227 0.000001995 0.000000366 18 6 0.000000228 -0.000001230 -0.000001427 19 6 0.000000053 -0.000000461 -0.000000536 20 6 -0.000000273 0.000002360 0.000000247 21 6 0.000000146 -0.000002011 0.000003867 22 6 0.000000356 -0.000002819 -0.000001825 23 6 -0.000000117 0.000001091 -0.000000091 24 6 0.000000058 -0.000000447 -0.000001213 25 6 -0.000000151 0.000000231 0.000005033 26 6 0.000000324 -0.000001357 -0.000001245 27 6 -0.000000066 0.000001238 -0.000000778 28 6 0.000000173 -0.000000580 -0.000001246 29 6 -0.000000035 0.000001994 -0.000000306 30 6 -0.000000001 0.000001065 -0.000000566 31 6 -0.000000559 0.000001683 -0.000000092 32 1 0.000000233 -0.000001341 -0.000002135 33 1 0.000000123 -0.000001505 0.000001428 34 1 0.000000271 -0.000002501 0.000000878 35 1 -0.000000157 0.000002071 -0.000002442 36 1 -0.000000088 0.000001574 -0.000002919 37 1 0.000000069 0.000000709 -0.000004102 38 1 -0.000000235 0.000001519 0.000001792 39 1 -0.000000382 0.000002944 0.000000638 40 1 0.000000205 -0.000001432 -0.000000840 41 1 -0.000000442 0.000003577 0.000000523 42 1 0.000000228 -0.000003015 0.000003432 43 1 0.000000506 -0.000003815 -0.000002032 44 1 -0.000000370 0.000001201 0.000006075 45 1 0.000000355 -0.000002694 -0.000001578 46 1 -0.000000235 0.000001929 -0.000000646 47 1 0.000000158 -0.000001377 -0.000001072 48 1 -0.000000408 0.000003256 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000043 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= -1.00D-11 DEPred=-2.01D-11 R= 4.97D-01 Trust test= 4.97D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-2.97348002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35916 0.64084 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 -0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55508 0.00000 -0.00000 0.00000 0.00000 2.55508 R4 2.53426 0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 0.00000 -0.00000 0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 -0.00000 0.00000 0.00000 2.55784 R15 2.19853 0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 -0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 0.00000 0.00000 2.06763 R22 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R23 2.05945 -0.00000 -0.00000 0.00000 0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63013 0.00000 0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 -0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 -0.00000 0.00000 0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 -0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 -0.00000 0.00000 0.00000 1.86957 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 -0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 0.00000 0.00000 1.79182 A9 1.87346 -0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 -0.00000 -0.00000 1.85445 A18 1.92018 -0.00000 -0.00000 0.00000 0.00000 1.92018 A19 1.89867 0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 0.00000 -0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 -0.00000 0.00000 0.00000 1.90527 A27 2.14809 -0.00000 0.00000 -0.00000 0.00000 2.14809 A28 2.10608 0.00000 -0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 0.00000 -0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 -0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 -0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 -0.00000 2.07776 A47 2.20549 0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 -0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 -0.00000 0.00000 0.00000 2.06645 A52 2.12109 0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 -0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 -0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08490 0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 0.00000 0.00000 2.12541 A64 2.08616 0.00000 -0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 -0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 -0.00000 0.00000 2.09829 A75 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 -0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 -0.00000 0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 0.00000 0.00000 -0.00000 -0.00000 -0.01046 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 -0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 -0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 -0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 -0.00000 0.00001 0.00001 -3.12057 D22 0.00547 -0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00001 -0.00000 -3.13711 D24 0.00594 0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92453 0.00000 0.00000 -0.00001 -0.00000 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00000 1.24660 D32 -2.98885 0.00000 0.00000 -0.00001 -0.00000 -2.98885 D33 -2.99463 0.00000 0.00000 -0.00001 -0.00000 -2.99464 D34 -0.82350 0.00000 0.00000 -0.00001 -0.00000 -0.82350 D35 1.22424 0.00000 0.00000 -0.00001 -0.00000 1.22424 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00000 1.17167 D37 -2.94038 -0.00000 0.00000 -0.00000 -0.00000 -2.94038 D38 -0.89264 0.00000 0.00000 -0.00001 -0.00000 -0.89264 D39 1.15747 -0.00000 -0.00000 0.00000 0.00000 1.15748 D40 -0.92716 0.00000 -0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 0.00000 0.00000 1.13004 D48 -3.09943 0.00000 0.00000 -0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 0.00000 -0.00000 0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 0.00000 -0.98932 D53 2.15723 -0.00000 0.00000 0.00000 0.00000 2.15723 D54 1.12786 0.00000 0.00000 -0.00000 -0.00000 1.12786 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 0.00000 0.00001 -0.00001 0.00000 1.92719 D64 -1.24574 0.00000 0.00001 -0.00001 -0.00000 -1.24574 D65 -2.17266 0.00000 0.00001 -0.00001 0.00000 -2.17266 D66 0.93760 0.00000 0.00001 -0.00001 -0.00000 0.93760 D67 -0.11051 0.00000 0.00001 -0.00001 0.00000 -0.11051 D68 2.99974 0.00000 0.00001 -0.00001 -0.00000 2.99974 D69 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 -0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 -0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 -0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 -0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00001 3.13867 D87 -3.14054 -0.00000 -0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12052 0.00000 0.00003 0.00001 0.00004 -3.12048 D90 0.02139 0.00000 0.00003 0.00001 0.00004 0.02143 D91 0.01996 0.00000 0.00003 0.00001 0.00004 0.02000 D92 -3.12132 0.00000 0.00003 0.00000 0.00004 -3.12128 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D102 0.00199 0.00000 0.00000 0.00000 0.00001 0.00200 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00001 -3.13991 D105 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00063 D107 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 -0.00000 -0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.642493D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713788 2.562432 2 9 0 -3.569248 -1.143950 1.731355 3 9 0 -7.010172 -1.112399 -1.438993 4 8 0 -0.873666 0.291263 -1.258020 5 7 0 -2.131464 2.040659 0.731681 6 7 0 1.550470 -1.017444 0.229478 7 7 0 -1.824193 2.743502 -0.380978 8 7 0 -3.485733 3.761329 0.752623 9 7 0 8.661928 0.927569 -1.671007 10 6 0 -1.561455 -0.209440 -0.138602 11 6 0 -0.886586 -1.561872 0.255941 12 6 0 -1.438698 0.801555 1.026230 13 6 0 -3.038260 -0.457417 -0.476342 14 6 0 -0.805193 -2.513049 -0.941171 15 6 0 0.478582 -1.382894 0.865912 16 6 0 -3.968996 -0.908058 0.461434 17 6 0 -3.519365 -0.241677 -1.770112 18 6 0 2.652345 -0.968158 1.054883 19 6 0 -5.304111 -1.135606 0.170114 20 6 0 -4.850930 -0.455923 -2.113844 21 6 0 -3.122957 2.659239 1.391440 22 6 0 2.404350 -1.315417 2.360724 23 6 0 -5.722299 -0.899867 -1.131288 24 6 0 3.949165 -0.565487 0.491108 25 6 0 -2.666640 3.762962 -0.324962 26 6 0 5.113467 -0.519736 1.274017 27 6 0 4.034975 -0.215372 -0.865026 28 6 0 6.325601 -0.137024 0.724145 29 6 0 5.242157 0.168956 -1.426817 30 6 0 6.397470 0.210542 -0.633508 31 6 0 7.645513 0.605722 -1.205348 32 1 0 -1.526745 -2.011913 1.020666 33 1 0 -0.380794 1.026757 1.183411 34 1 0 -1.859961 0.400840 1.948002 35 1 0 -0.152250 -2.099671 -1.711238 36 1 0 -1.796760 -2.677402 -1.370559 37 1 0 -0.403619 -3.479060 -0.624224 38 1 0 -1.072803 1.246453 -1.314458 39 1 0 -2.815689 0.097125 -2.521987 40 1 0 -5.988983 -1.484009 0.933929 41 1 0 -5.210750 -0.284948 -3.122155 42 1 0 -3.536286 2.282167 2.316562 43 1 0 3.087458 -1.360522 3.196794 44 1 0 -2.681033 4.529529 -1.087717 45 1 0 5.079892 -0.786032 2.325156 46 1 0 3.137057 -0.249071 -1.471436 47 1 0 7.218687 -0.105826 1.339007 48 1 0 5.296476 0.437678 -2.476470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436834 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610608 4.273448 6.297597 0.000000 5 N 5.075414 3.634323 6.201242 2.932806 0.000000 6 N 2.562361 5.336961 8.722237 3.130783 4.812571 7 N 5.930095 4.755991 6.548416 2.772396 1.351449 8 N 7.155953 5.002664 6.401412 4.786119 2.189792 9 N 9.352614 12.863472 15.806013 9.565720 11.113469 10 C 3.861227 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369704 2.392980 3.841130 12 C 3.672120 2.970090 6.386068 2.407791 1.449849 13 C 5.017567 2.372172 4.139056 2.420126 2.919244 14 C 3.916349 4.081277 6.380549 2.822985 5.029283 15 C 1.749924 4.146204 7.840102 3.023651 4.307096 16 C 5.229515 1.352089 3.591953 3.738443 3.484896 17 C 6.259357 3.616193 3.612967 2.746996 3.659822 18 C 2.537979 6.260729 9.980203 4.400956 5.660589 19 C 6.536791 2.333944 2.345295 4.868713 4.524347 20 C 7.405310 4.111162 2.355570 4.136345 4.661056 21 C 5.958784 3.844341 6.111223 4.205504 1.342007 22 C 1.711966 6.009108 10.154422 5.140245 5.872873 23 C 7.497863 3.590255 1.341071 4.994406 5.001145 24 C 3.979086 7.641947 11.141430 5.201266 6.619963 25 C 7.072233 5.396380 6.623933 4.017219 2.090271 26 C 4.702263 8.717129 12.437616 6.550931 7.703166 27 C 4.977247 8.088736 11.096367 4.950342 6.757523 28 C 6.077375 9.996819 13.545234 7.479429 8.732943 29 C 6.294724 9.451911 12.319155 6.119374 7.907760 30 C 6.767011 10.332603 13.496808 7.298352 8.829257 31 C 8.191564 11.724181 14.757900 8.525143 10.069776 32 H 2.767123 2.330291 6.076761 3.305078 4.107620 33 H 3.270275 3.895953 7.443229 2.597010 2.072897 34 H 3.416087 2.314082 6.347150 3.356093 2.059650 35 H 4.385223 4.943756 6.933968 2.538190 5.198795 36 H 4.784488 3.887809 5.443674 3.110906 5.176054 37 H 3.821726 4.585051 7.064806 3.852009 5.940642 38 H 5.207869 4.606868 6.389996 0.977358 2.436844 39 H 6.469666 4.494334 4.497723 2.325243 3.851213 40 H 6.938361 2.570340 2.609920 5.841463 5.229211 41 H 8.360996 5.195092 2.599159 4.755767 5.453669 42 H 5.866382 3.475892 6.139638 4.881688 2.131596 43 H 2.446067 6.819541 11.113696 6.185812 6.699400 44 H 8.005364 6.397223 7.120126 4.610692 3.131566 45 H 4.432919 8.676884 12.666688 7.031683 7.907781 46 H 4.909958 7.485533 10.183941 4.052581 6.152552 47 H 6.775321 10.844869 14.532409 8.508138 9.612573 48 H 7.118627 9.940241 12.447196 6.291003 8.248398 6 7 8 9 10 6 N 0.000000 7 N 5.089766 0.000000 8 N 6.962305 2.254271 0.000000 9 N 7.613656 10.720099 12.707079 0.000000 10 C 3.236114 2.974499 4.501569 10.399934 0.000000 11 C 2.497268 4.452080 5.944638 10.054083 1.562109 12 C 3.588691 2.428991 3.609082 10.455316 1.547260 13 C 4.676351 3.424753 4.416831 11.842290 1.535094 14 C 3.025955 5.383633 7.030081 10.099352 2.553951 15 C 1.299056 4.887193 6.495511 8.873633 2.558866 16 C 5.525421 4.317839 4.703351 12.940521 2.577666 17 C 5.504852 3.703322 4.731742 12.237682 2.548779 18 C 1.377625 5.989783 7.754702 6.865810 4.444792 19 C 6.855857 5.240326 5.256024 14.237158 3.867889 20 C 6.839912 4.732894 5.278789 13.590714 3.844864 21 C 6.058801 2.198945 1.324499 12.298812 3.606748 22 C 2.315191 6.470883 7.940555 7.774518 4.816371 23 C 7.399911 5.388166 5.502554 14.509886 4.332982 24 C 2.454883 6.711304 8.606243 5.395748 5.557899 25 C 6.398726 1.323689 1.353553 11.755328 4.127485 26 C 3.746161 7.843395 9.620062 4.833160 6.829814 27 C 2.830904 6.581724 8.659791 4.833696 5.643382 28 C 4.880748 8.714233 10.557473 3.511202 7.934433 29 C 4.216563 7.593113 9.686648 3.511404 6.934827 30 C 5.074061 8.606706 10.592787 2.591969 7.985350 31 C 6.468611 9.742947 11.734400 1.163411 9.304337 32 H 3.329294 4.966594 6.102442 10.940508 2.143366 33 H 2.969600 2.734580 4.159821 9.483057 2.160987 34 H 4.073806 3.303558 3.919815 11.139336 2.194416 35 H 2.799438 5.293516 7.178721 9.319632 2.834081 36 H 4.064422 5.510555 6.986972 11.066627 2.768379 37 H 3.256812 6.387290 7.988640 10.134016 3.502404 38 H 3.793485 1.917584 4.052117 9.746477 1.934177 39 H 5.279789 3.545461 4.959679 11.539043 2.710647 40 H 7.586652 6.078348 5.814869 15.074833 4.730523 41 H 7.581827 5.306065 5.861906 14.000973 4.714302 42 H 6.412366 3.228129 2.153226 12.904731 4.016950 43 H 3.359316 7.332652 8.684133 7.746326 5.836288 44 H 7.099967 2.103223 2.150471 11.915415 4.961058 45 H 4.111233 8.212622 9.824524 5.633536 7.107043 46 H 2.449645 5.895642 8.055501 5.652301 4.884060 47 H 5.847289 9.635907 11.396637 3.494429 8.904211 48 H 4.844801 7.772505 9.929798 3.495001 7.274312 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527006 2.530085 0.000000 14 C 1.531157 3.906225 3.070550 0.000000 15 C 1.505915 2.910925 3.876381 2.488147 0.000000 16 C 3.157681 3.105508 1.395984 3.814832 4.491105 17 C 3.574818 3.638273 1.397084 3.634969 4.922862 18 C 3.676253 4.457504 5.915107 4.280828 2.221027 19 C 4.438873 4.407601 2.451923 4.834518 5.829651 20 C 4.749213 4.804648 2.442783 4.687741 6.175915 21 C 4.910039 2.533987 3.634463 6.129083 5.439311 22 C 3.914219 4.586008 6.197347 4.757940 2.438770 23 C 5.074127 5.089101 2.797996 5.178458 6.532461 24 C 4.942932 5.584284 7.054909 5.333698 3.585189 25 C 5.644456 3.479006 4.239412 6.575181 6.147392 26 C 6.174396 6.688653 8.337763 6.626529 4.732203 27 C 5.224117 5.879803 7.088040 5.358390 4.123977 28 C 7.366481 7.826655 9.445936 7.698506 5.979960 29 C 6.587028 7.145029 8.358293 6.633208 5.509672 30 C 7.549175 8.031784 9.460649 7.706553 6.310351 31 C 8.923595 9.356344 10.761260 9.011712 7.720726 32 H 1.094141 2.814851 2.634800 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150204 2.577936 34 H 2.768170 1.089816 2.828858 4.236815 3.133913 35 H 2.167550 4.191156 3.542742 1.090972 2.748348 36 H 2.172171 4.239805 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718950 38 H 3.222967 2.410525 2.732880 3.787454 3.751569 39 H 3.767040 3.870680 2.131130 3.654323 4.951821 40 H 5.147832 5.092878 3.427757 5.607726 6.468713 41 H 5.633868 5.711214 3.427796 5.397227 7.034107 42 H 5.103303 2.873507 3.943813 6.408259 5.626387 43 H 4.947948 5.465531 7.199441 5.796879 3.498535 44 H 6.490811 4.462057 5.036965 7.289592 6.982591 45 H 6.362581 6.833715 8.594229 6.948792 4.863917 46 H 4.571322 5.317865 6.258448 4.576911 3.717020 47 H 8.305935 8.710425 10.422288 8.681969 6.876317 48 H 7.049435 7.600256 8.617978 6.949410 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371924 0.000000 18 C 6.648154 6.826300 0.000000 19 C 1.385344 2.783685 8.007250 0.000000 20 C 2.759400 1.391805 8.161026 2.425656 0.000000 21 C 3.782367 4.309044 6.828278 4.544218 4.997714 22 C 6.662791 7.301172 1.373794 8.015702 8.567356 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925624 7.810051 1.470282 9.276378 9.178205 25 C 4.912533 4.341973 7.251142 5.585457 5.076438 26 C 9.127005 9.158047 2.511220 10.493990 10.524775 27 C 8.142657 7.608411 2.482821 9.441233 8.976454 28 C 10.326773 10.156555 3.780606 11.685646 11.535629 29 C 9.464185 8.777855 3.762843 10.745969 10.135724 30 C 10.483977 9.991996 4.273870 11.806139 11.364949 31 C 11.830744 11.211223 5.702409 13.138374 12.574321 32 H 2.737851 3.859107 4.307596 3.969868 4.826641 33 H 4.140044 4.492533 3.632648 5.471896 5.749118 34 H 2.893291 4.121992 4.799241 4.169380 5.116497 35 H 4.550603 3.846175 4.098475 5.568714 4.994156 36 H 3.347444 3.009944 5.347786 4.129445 3.849077 37 H 4.527761 4.636979 4.296852 5.489770 5.580045 38 H 4.022890 2.899624 4.939130 5.077611 4.220349 39 H 3.352806 1.084095 6.620289 3.867722 2.148173 40 H 2.152978 3.867071 8.657556 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401672 1.084156 42 H 3.715680 4.803225 7.103210 4.406088 5.371585 43 H 7.581588 8.340988 2.220599 8.923554 9.593706 44 H 5.798800 4.892124 7.953629 6.368394 5.533185 45 H 9.239628 9.540165 2.745860 10.611029 10.882781 46 H 7.393663 6.663124 2.671015 8.644880 8.016447 47 H 11.250688 11.179930 4.655730 12.619320 12.558679 48 H 9.812811 8.870148 4.630147 11.038663 10.193129 21 22 23 24 25 21 C 0.000000 22 C 6.876665 0.000000 23 C 5.078186 8.854900 0.000000 24 C 7.824599 2.538565 9.812298 0.000000 25 C 2.091044 7.662752 5.632867 7.947975 0.000000 26 C 8.829402 3.025451 11.106026 1.403795 9.023762 27 C 8.036854 3.778160 9.784877 1.403225 7.812199 28 C 9.876214 4.409445 12.213781 2.425971 9.857530 29 C 9.171652 4.960038 11.020390 2.426864 8.756713 30 C 10.036685 5.219098 12.180705 2.803780 9.740275 31 C 11.265885 6.624004 13.452533 4.232337 10.820523 32 H 4.950255 4.211219 4.844608 5.688424 6.038150 33 H 3.198083 3.824770 6.131997 4.665090 3.871317 34 H 2.646750 4.615216 5.107986 6.066487 4.137748 35 H 6.410845 4.871564 5.727242 4.901597 6.527969 36 H 6.153630 5.781591 4.315870 6.398565 6.582419 37 H 7.009737 4.634215 5.932765 5.355333 7.593267 38 H 3.677088 5.671043 5.124261 5.635899 3.138827 39 H 4.687617 7.285942 3.372894 7.435122 4.276388 40 H 5.058648 8.515409 2.162745 9.990323 6.336677 41 H 5.779244 9.439999 2.145544 9.850808 5.539166 42 H 1.081145 6.945194 5.176066 8.214219 3.150664 43 H 7.614922 1.080595 9.826307 2.948790 8.471275 44 H 3.136799 8.480345 6.223307 8.509489 1.081494 45 H 8.945862 2.727643 11.342279 2.165852 9.366174 46 H 7.472757 4.044676 8.889737 2.147374 7.147986 47 H 10.705042 5.068023 13.198559 3.408812 10.745045 48 H 9.528007 5.902218 11.180874 3.410001 8.893690 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403278 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520930 8.394568 33 H 5.708480 5.023743 6.822099 6.258329 7.064861 34 H 7.066145 6.560725 8.294006 7.866590 8.653645 35 H 6.255855 4.668995 7.193443 5.858942 7.028330 36 H 7.707174 6.350298 8.764362 7.592843 8.719453 37 H 6.542106 5.514595 7.633459 6.769561 7.737445 38 H 6.934663 5.331821 7.797839 6.407210 7.572435 39 H 8.812586 7.055124 9.703369 8.132247 9.405398 40 H 11.149433 10.262817 12.389808 11.594995 12.599705 41 H 11.223677 9.517506 12.161550 10.599220 11.882325 42 H 9.151819 8.583950 10.278380 9.774436 10.567594 43 H 2.916969 4.325221 4.253999 5.325393 5.300532 44 H 9.582645 8.226083 10.304320 9.050222 10.063755 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875085 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384809 3.251647 0.000000 34 H 10.016966 2.606216 1.778850 0.000000 35 H 8.269231 3.059450 4.266823 4.749618 0.000000 36 H 9.998135 2.496746 4.716833 4.526855 1.776020 37 H 9.044980 2.473781 4.854941 4.877592 1.774120 38 H 8.742509 4.034329 2.601248 3.460971 3.493050 39 H 10.555991 4.319700 4.530222 4.581098 3.546425 40 H 13.958615 4.494193 6.149632 4.650787 6.437654 41 H 13.028850 5.806658 6.602042 6.115929 5.556287 42 H 11.842590 4.914949 3.580114 2.546624 6.846559 43 H 6.634820 5.143026 4.667074 5.398040 5.927127 44 H 11.047517 6.969084 4.766397 5.189973 7.122486 45 H 4.580812 6.844862 5.865907 7.050707 6.737465 46 H 4.596482 5.573978 4.588162 6.089756 3.781768 47 H 2.676232 8.956399 7.684989 9.113146 8.222538 48 H 2.676184 8.049025 6.780349 8.413792 6.059071 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990475 4.822313 0.000000 39 H 3.172065 4.712609 2.411791 0.000000 40 H 4.930475 6.132239 6.056359 4.951074 0.000000 41 H 4.521864 6.288921 4.768183 2.498499 4.300606 42 H 6.420135 7.187041 4.508410 5.357725 4.702284 43 H 6.815458 5.592495 6.667495 8.347236 9.355083 44 H 7.266484 8.339001 3.662841 4.660630 7.154875 45 H 8.032679 6.783814 7.431920 9.306716 11.177776 46 H 5.499956 4.866927 4.470364 6.054643 9.518165 47 H 9.758741 8.563441 8.810127 10.753472 13.285557 48 H 7.825647 7.159800 6.524730 8.119438 11.945095 41 42 43 44 45 41 H 0.000000 42 H 6.242880 0.000000 43 H 10.485526 7.610387 0.000000 44 H 5.806686 4.167879 9.291137 0.000000 45 H 11.654253 9.146171 2.249352 10.006740 0.000000 46 H 8.509527 8.080199 4.798975 7.538729 4.298493 47 H 13.207004 11.060180 4.700286 11.197319 2.451451 48 H 10.551820 10.217289 6.348166 9.072625 4.959837 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741424 0.0622864 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2521888559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3387 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2625 2177. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000483 -0.000003105 -0.000002183 2 9 0.000000282 -0.000002337 -0.000000768 3 9 -0.000000135 0.000001420 -0.000000222 4 8 -0.000000155 0.000001369 0.000000566 5 7 -0.000000011 -0.000001259 0.000003090 6 7 0.000000079 -0.000000393 -0.000001426 7 7 -0.000000111 0.000000376 0.000003615 8 7 -0.000000111 -0.000001203 0.000005241 9 7 -0.000000253 0.000002438 -0.000000030 10 6 -0.000000001 0.000000100 0.000000110 11 6 0.000000023 -0.000000356 -0.000001609 12 6 0.000000160 -0.000001404 0.000001298 13 6 -0.000000065 0.000000482 -0.000000098 14 6 -0.000000008 0.000001095 -0.000002905 15 6 0.000000243 -0.000001048 -0.000001657 16 6 -0.000000011 -0.000000752 -0.000000343 17 6 -0.000000254 0.000001972 0.000000311 18 6 0.000000080 -0.000001112 -0.000001451 19 6 0.000000171 -0.000000485 -0.000000418 20 6 -0.000000324 0.000002356 0.000000285 21 6 0.000000068 -0.000001682 0.000003802 22 6 0.000000474 -0.000002872 -0.000001864 23 6 -0.000000137 0.000001157 -0.000000266 24 6 0.000000161 -0.000000473 -0.000001043 25 6 -0.000000293 0.000000412 0.000005242 26 6 0.000000087 -0.000001396 -0.000001259 27 6 -0.000000159 0.000001266 -0.000000797 28 6 0.000000053 -0.000000655 -0.000000768 29 6 -0.000000258 0.000001944 -0.000000529 30 6 -0.000000098 0.000001056 -0.000000696 31 6 -0.000000187 0.000001775 -0.000000249 32 1 0.000000272 -0.000001359 -0.000002153 33 1 0.000000138 -0.000001479 0.000001451 34 1 0.000000276 -0.000002489 0.000000854 35 1 -0.000000153 0.000002066 -0.000002451 36 1 -0.000000050 0.000001593 -0.000002889 37 1 0.000000048 0.000000761 -0.000004095 38 1 -0.000000280 0.000001556 0.000001857 39 1 -0.000000356 0.000002954 0.000000656 40 1 0.000000187 -0.000001443 -0.000000836 41 1 -0.000000451 0.000003587 0.000000511 42 1 0.000000285 -0.000003012 0.000003358 43 1 0.000000607 -0.000003821 -0.000001907 44 1 -0.000000347 0.000001191 0.000006056 45 1 0.000000381 -0.000002627 -0.000001568 46 1 -0.000000166 0.000001929 -0.000000636 47 1 0.000000204 -0.000001345 -0.000001039 48 1 -0.000000389 0.000003250 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006056 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000046 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= 1.36D-12 DEPred=-1.64D-11 R=-8.31D-02 Trust test=-8.31D-02 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-3.07897252D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64479 0.35521 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 -0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 0.00000 0.00000 -0.00000 0.00000 2.53603 R10 2.45486 -0.00000 0.00000 -0.00000 0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06541 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 0.00000 0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 0.00000 -0.00000 0.00000 0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 -0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 -0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 -0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85445 0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 -0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 -0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90527 0.00000 -0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 0.00000 0.00000 2.14809 A28 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 -0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 -0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 -0.00000 -0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 0.00000 -0.00000 0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 -0.00000 -0.00000 2.09843 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 -0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 -0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 -0.00000 -0.00000 2.09624 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 -0.00000 0.00000 3.14047 D5 -2.80481 0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 0.00000 0.00000 -0.72556 D7 1.39687 -0.00000 0.00000 0.00000 0.00000 1.39688 D8 3.11396 0.00000 0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 0.00000 -0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 -0.00000 -0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01046 -0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 -0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00001 -3.12057 D22 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 0.00000 0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D26 0.00682 -0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00000 0.00000 -0.92453 D31 1.24660 -0.00000 0.00000 0.00000 0.00000 1.24660 D32 -2.98885 -0.00000 0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 0.00000 0.00000 -2.99463 D34 -0.82350 0.00000 0.00000 0.00000 0.00000 -0.82350 D35 1.22424 -0.00000 0.00000 0.00000 0.00000 1.22424 D36 1.17167 0.00000 0.00000 0.00000 0.00000 1.17167 D37 -2.94038 -0.00000 0.00000 0.00000 0.00000 -2.94038 D38 -0.89264 -0.00000 0.00000 0.00000 0.00000 -0.89264 D39 1.15748 0.00000 -0.00000 -0.00000 -0.00000 1.15747 D40 -0.92716 0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 0.00000 -0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 -0.00000 0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 0.00000 0.00000 0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 0.00000 0.00000 -2.01309 D52 -0.98932 0.00000 -0.00000 -0.00000 -0.00000 -0.98932 D53 2.15723 0.00000 -0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92719 -0.00000 -0.00000 0.00000 0.00000 1.92719 D64 -1.24574 0.00000 0.00000 0.00000 0.00000 -1.24574 D65 -2.17266 -0.00000 -0.00000 0.00000 0.00000 -2.17266 D66 0.93760 -0.00000 0.00000 0.00000 0.00000 0.93760 D67 -0.11051 -0.00000 -0.00000 0.00000 0.00000 -0.11051 D68 2.99974 0.00000 0.00000 0.00000 0.00000 2.99975 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 -0.00000 -0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12048 -0.00000 -0.00001 -0.00000 -0.00001 -3.12050 D90 0.02143 -0.00000 -0.00001 -0.00000 -0.00001 0.02141 D91 0.02000 -0.00000 -0.00001 -0.00000 -0.00001 0.01998 D92 -3.12128 -0.00000 -0.00001 -0.00000 -0.00001 -3.12129 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00216 D100 3.13791 0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D102 0.00200 -0.00000 -0.00000 -0.00000 -0.00000 0.00199 D103 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13991 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.901589D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713803 2.562428 2 9 0 -3.569248 -1.143950 1.731356 3 9 0 -7.010177 -1.112384 -1.438987 4 8 0 -0.873665 0.291253 -1.258023 5 7 0 -2.131453 2.040655 0.731679 6 7 0 1.550468 -1.017453 0.229475 7 7 0 -1.824180 2.743497 -0.380980 8 7 0 -3.485714 3.761331 0.752624 9 7 0 8.661920 0.927590 -1.671001 10 6 0 -1.561455 -0.209446 -0.138603 11 6 0 -0.886589 -1.561880 0.255939 12 6 0 -1.438692 0.801549 1.026228 13 6 0 -3.038261 -0.457418 -0.476341 14 6 0 -0.805197 -2.513056 -0.941175 15 6 0 0.478580 -1.382906 0.865909 16 6 0 -3.968998 -0.908056 0.461436 17 6 0 -3.519367 -0.241676 -1.770110 18 6 0 2.652342 -0.968164 1.054881 19 6 0 -5.304114 -1.135598 0.170118 20 6 0 -4.850933 -0.455917 -2.113841 21 6 0 -3.122942 2.659239 1.391440 22 6 0 2.404349 -1.315428 2.360721 23 6 0 -5.722302 -0.899857 -1.131284 24 6 0 3.949160 -0.565487 0.491107 25 6 0 -2.666622 3.762961 -0.324962 26 6 0 5.113458 -0.519716 1.274022 27 6 0 4.034973 -0.215384 -0.865029 28 6 0 6.325591 -0.136999 0.724151 29 6 0 5.242154 0.168950 -1.426819 30 6 0 6.397463 0.210553 -0.633506 31 6 0 7.645505 0.605738 -1.205343 32 1 0 -1.526748 -2.011922 1.020663 33 1 0 -0.380786 1.026747 1.183408 34 1 0 -1.859955 0.400835 1.948000 35 1 0 -0.152253 -2.099679 -1.711241 36 1 0 -1.796764 -2.677405 -1.370564 37 1 0 -0.403626 -3.479069 -0.624229 38 1 0 -1.072798 1.246444 -1.314460 39 1 0 -2.815690 0.097123 -2.521986 40 1 0 -5.988986 -1.483999 0.933933 41 1 0 -5.210754 -0.284939 -3.122152 42 1 0 -3.536272 2.282169 2.316562 43 1 0 3.087457 -1.360535 3.196791 44 1 0 -2.681013 4.529529 -1.087717 45 1 0 5.079880 -0.786000 2.325164 46 1 0 3.137059 -0.249096 -1.471443 47 1 0 7.218674 -0.105786 1.339017 48 1 0 5.296476 0.437661 -2.476475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753220 4.678896 0.000000 4 O 4.610609 4.273448 6.297596 0.000000 5 N 5.075415 3.634325 6.201241 2.932806 0.000000 6 N 2.562361 5.336960 8.722237 3.130780 4.812564 7 N 5.930096 4.755993 6.548416 2.772397 1.351449 8 N 7.155954 5.002667 6.401414 4.786120 2.189792 9 N 9.352613 12.863467 15.806009 9.565713 11.113446 10 C 3.861227 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090014 6.369706 2.392979 3.841130 12 C 3.672121 2.970091 6.386068 2.407791 1.449849 13 C 5.017568 2.372172 4.139056 2.420126 2.919244 14 C 3.916349 4.081281 6.380554 2.822982 5.029282 15 C 1.749924 4.146205 7.840103 3.023650 4.307094 16 C 5.229516 1.352089 3.591953 3.738444 3.484896 17 C 6.259358 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260727 9.980202 4.400952 5.660578 19 C 6.536792 2.333944 2.345295 4.868713 4.524347 20 C 7.405311 4.111162 2.355570 4.136345 4.661055 21 C 5.958785 3.844344 6.111224 4.205504 1.342007 22 C 1.711966 6.009107 10.154422 5.140244 5.872867 23 C 7.497864 3.590255 1.341071 4.994405 5.001144 24 C 3.979085 7.641944 11.141428 5.201260 6.619948 25 C 7.072234 5.396383 6.623935 4.017220 2.090271 26 C 4.702262 8.717121 12.437612 6.550921 7.703140 27 C 4.977246 8.088735 11.096368 4.950339 6.757515 28 C 6.077374 9.996812 13.545229 7.479419 8.732916 29 C 6.294723 9.451909 12.319155 6.119371 7.907748 30 C 6.767010 10.332598 13.496806 7.298345 8.829236 31 C 8.191563 11.724176 14.757897 8.525136 10.069754 32 H 2.767124 2.330294 6.076762 3.305078 4.107622 33 H 3.270275 3.895954 7.443229 2.597011 2.072897 34 H 3.416088 2.314083 6.347149 3.356093 2.059650 35 H 4.385222 4.943759 6.933974 2.538188 5.198794 36 H 4.784488 3.887814 5.443679 3.110901 5.176054 37 H 3.821726 4.585054 7.064810 3.852007 5.940642 38 H 5.207869 4.606869 6.389995 0.977358 2.436843 39 H 6.469666 4.494334 4.497723 2.325242 3.851212 40 H 6.938362 2.570340 2.609920 5.841463 5.229211 41 H 8.360997 5.195092 2.599159 4.755766 5.453668 42 H 5.866384 3.475895 6.139638 4.881688 2.131596 43 H 2.446067 6.819541 11.113696 6.185811 6.699395 44 H 8.005365 6.397226 7.120129 4.610693 3.131567 45 H 4.432917 8.676875 12.666682 7.031672 7.907750 46 H 4.909958 7.485535 10.183943 4.052583 6.152554 47 H 6.775319 10.844859 14.532403 8.508126 9.612541 48 H 7.118627 9.940241 12.447197 6.291002 8.248392 6 7 8 9 10 6 N 0.000000 7 N 5.089759 0.000000 8 N 6.962298 2.254271 0.000000 9 N 7.613656 10.720073 12.707048 0.000000 10 C 3.236111 2.974499 4.501570 10.399927 0.000000 11 C 2.497268 4.452080 5.944639 10.054083 1.562109 12 C 3.588685 2.428991 3.609082 10.455300 1.547260 13 C 4.676350 3.424754 4.416833 11.842284 1.535094 14 C 3.025956 5.383632 7.030083 10.099356 2.553951 15 C 1.299056 4.887191 6.495509 8.873632 2.558866 16 C 5.525420 4.317840 4.703353 12.940516 2.577667 17 C 5.504851 3.703323 4.731743 12.237677 2.548779 18 C 1.377625 5.989773 7.754690 6.865810 4.444788 19 C 6.855857 5.240327 5.256026 14.237154 3.867889 20 C 6.839912 4.732894 5.278790 13.590710 3.844864 21 C 6.058794 2.198944 1.324499 12.298786 3.606749 22 C 2.315191 6.470877 7.940548 7.774517 4.816369 23 C 7.399910 5.388166 5.502555 14.509883 4.332982 24 C 2.454883 6.711287 8.606225 5.395748 5.557893 25 C 6.398719 1.323689 1.353553 11.755297 4.127486 26 C 3.746160 7.843368 9.620030 4.833160 6.829805 27 C 2.830905 6.581714 8.659781 4.833696 5.643380 28 C 4.880748 8.714204 10.557438 3.511202 7.934424 29 C 4.216564 7.593100 9.686633 3.511404 6.934824 30 C 5.074061 8.606683 10.592761 2.591969 7.985343 31 C 6.468611 9.742922 11.734370 1.163411 9.304330 32 H 3.329295 4.966596 6.102446 10.940509 2.143367 33 H 2.969593 2.734580 4.159820 9.483039 2.160987 34 H 4.073801 3.303558 3.919816 11.139322 2.194416 35 H 2.799437 5.293514 7.178721 9.319636 2.834082 36 H 4.064422 5.510554 6.986974 11.066631 2.768378 37 H 3.256816 6.387290 7.988641 10.134027 3.502403 38 H 3.793480 1.917583 4.052117 9.746462 1.934177 39 H 5.279787 3.545461 4.959680 11.539037 2.710647 40 H 7.586652 6.078349 5.814871 15.074829 4.730523 41 H 7.581827 5.306065 5.861907 14.000969 4.714302 42 H 6.412360 3.228129 2.153226 12.904706 4.016951 43 H 3.359316 7.332647 8.684126 7.746325 5.836287 44 H 7.099959 2.103223 2.150471 11.915380 4.961060 45 H 4.111233 8.212589 9.824486 5.633536 7.107031 46 H 2.449646 5.895644 8.055503 5.652301 4.884062 47 H 5.847288 9.635872 11.396595 3.494429 8.904199 48 H 4.844801 7.772498 9.929790 3.495001 7.274311 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070552 0.000000 15 C 1.505916 2.910924 3.876382 2.488147 0.000000 16 C 3.157683 3.105508 1.395984 3.814836 4.491106 17 C 3.574819 3.638273 1.397084 3.634971 4.922863 18 C 3.676253 4.457495 5.915105 4.280830 2.221027 19 C 4.438875 4.407601 2.451923 4.834523 5.829651 20 C 4.749215 4.804648 2.442783 4.687744 6.175916 21 C 4.910040 2.533988 3.634464 6.129084 5.439309 22 C 3.914220 4.586003 6.197346 4.757942 2.438770 23 C 5.074129 5.089101 2.797995 5.178462 6.532462 24 C 4.942932 5.584272 7.054906 5.333702 3.585188 25 C 5.644457 3.479007 4.239414 6.575181 6.147391 26 C 6.174395 6.688633 8.337756 6.626536 4.732203 27 C 5.224117 5.879797 7.088039 5.358390 4.123977 28 C 7.366481 7.826635 9.445929 7.698513 5.979959 29 C 6.587028 7.145021 8.358291 6.633209 5.509673 30 C 7.549175 8.031770 9.460644 7.706557 6.310351 31 C 8.923594 9.356329 10.761255 9.011716 7.720725 32 H 1.094140 2.814853 2.634801 2.149553 2.107356 33 H 2.795894 1.092971 3.466941 4.150202 2.577934 34 H 2.768170 1.089816 2.828858 4.236816 3.133911 35 H 2.167550 4.191155 3.542745 1.090972 2.748347 36 H 2.172171 4.239805 2.696162 1.092973 3.443070 37 H 2.164153 4.703089 4.011676 1.093112 2.718951 38 H 3.222966 2.410524 2.732880 3.787452 3.751568 39 H 3.767040 3.870679 2.131130 3.654323 4.951821 40 H 5.147834 5.092879 3.427757 5.607731 6.468714 41 H 5.633869 5.711213 3.427796 5.397230 7.034108 42 H 5.103304 2.873507 3.943813 6.408261 5.626385 43 H 4.947948 5.465526 7.199441 5.796881 3.498536 44 H 6.490811 4.462057 5.036968 7.289592 6.982590 45 H 6.362581 6.833691 8.594220 6.948801 4.863917 46 H 4.571323 5.317867 6.258450 4.576907 3.717021 47 H 8.305935 8.710401 10.422278 8.681977 6.876316 48 H 7.049435 7.600252 8.617978 6.949409 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648152 6.826298 0.000000 19 C 1.385344 2.783685 8.007248 0.000000 20 C 2.759401 1.391805 8.161025 2.425656 0.000000 21 C 3.782369 4.309045 6.828267 4.544220 4.997714 22 C 6.662791 7.301172 1.373794 8.015702 8.567356 23 C 2.368734 2.386257 8.655555 1.387120 1.386284 24 C 7.925620 7.810048 1.470282 9.276375 9.178203 25 C 4.912535 4.341975 7.251130 5.585459 5.076439 26 C 9.126998 9.158040 2.511219 10.493985 10.524770 27 C 8.142656 7.608411 2.482822 9.441232 8.976454 28 C 10.326766 10.156549 3.780605 11.685640 11.535623 29 C 9.464183 8.777853 3.762843 10.745968 10.135723 30 C 10.483973 9.991991 4.273869 11.806136 11.364946 31 C 11.830739 11.211219 5.702408 13.138370 12.574317 32 H 2.737853 3.859108 4.307597 3.969869 4.826643 33 H 4.140044 4.492533 3.632638 5.471896 5.749118 34 H 2.893291 4.121992 4.799233 4.169379 5.116496 35 H 4.550608 3.846179 4.098476 5.568719 4.994161 36 H 3.347449 3.009945 5.347787 4.129451 3.849080 37 H 4.527764 4.636981 4.296858 5.489774 5.580048 38 H 4.022890 2.899623 4.939123 5.077610 4.220349 39 H 3.352806 1.084095 6.620286 3.867722 2.148174 40 H 2.152978 3.867071 8.657555 1.083442 3.411898 41 H 3.843479 2.165798 8.929875 3.401673 1.084156 42 H 3.715681 4.803225 7.103200 4.406089 5.371585 43 H 7.581587 8.340987 2.220599 8.923554 9.593706 44 H 5.798802 4.892126 7.953617 6.368397 5.533187 45 H 9.239620 9.540157 2.745860 10.611021 10.882775 46 H 7.393665 6.663126 2.671015 8.644883 8.016450 47 H 11.250679 11.179922 4.655730 12.619312 12.558672 48 H 9.812811 8.870148 4.630147 11.038664 10.193130 21 22 23 24 25 21 C 0.000000 22 C 6.876658 0.000000 23 C 5.078187 8.854900 0.000000 24 C 7.824583 2.538564 9.812295 0.000000 25 C 2.091044 7.662745 5.632869 7.947956 0.000000 26 C 8.829373 3.025449 11.106021 1.403794 9.023731 27 C 8.036844 3.778160 9.784877 1.403226 7.812188 28 C 9.876184 4.409443 12.213775 2.425970 9.857496 29 C 9.171639 4.960037 11.020390 2.426864 8.756698 30 C 10.036662 5.219097 12.180702 2.803779 9.740249 31 C 11.265860 6.624002 13.452530 4.232337 10.820494 32 H 4.950258 4.211220 4.844609 5.688424 6.038153 33 H 3.198082 3.824764 6.131997 4.665075 3.871317 34 H 2.646750 4.615212 5.107986 6.066476 4.137748 35 H 6.410845 4.871564 5.727248 4.901599 6.527968 36 H 6.153632 5.781593 4.315875 6.398568 6.582420 37 H 7.009738 4.634219 5.932769 5.355342 7.593267 38 H 3.677088 5.671040 5.124260 5.635888 3.138827 39 H 4.687617 7.285941 3.372894 7.435118 4.276389 40 H 5.058650 8.515410 2.162745 9.990320 6.336679 41 H 5.779244 9.439999 2.145544 9.850806 5.539167 42 H 1.081145 6.945188 5.176066 8.214203 3.150664 43 H 7.614915 1.080595 9.826307 2.948789 8.471268 44 H 3.136799 8.480338 6.223309 8.509469 1.081494 45 H 8.945827 2.727641 11.342272 2.165853 9.366136 46 H 7.472759 4.044676 8.889739 2.147374 7.147988 47 H 10.705005 5.068021 13.198553 3.408811 10.745004 48 H 9.528000 5.902218 11.180874 3.410001 8.893681 26 27 28 29 30 26 C 0.000000 27 C 2.414806 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520931 8.394569 33 H 5.708457 5.023735 6.822076 6.258320 7.064844 34 H 7.066127 6.560719 8.293987 7.866583 8.653631 35 H 6.255860 4.668994 7.193449 5.858942 7.028333 36 H 7.707180 6.350297 8.764368 7.592844 8.719456 37 H 6.542120 5.514598 7.633474 6.769566 7.737455 38 H 6.934647 5.331816 7.797821 6.407203 7.572422 39 H 8.812579 7.055123 9.703362 8.132245 9.405393 40 H 11.149428 10.262817 12.389803 11.594994 12.599702 41 H 11.223672 9.517506 12.161545 10.599220 11.882322 42 H 9.151791 8.583942 10.278351 9.774424 10.567573 43 H 2.916967 4.325222 4.253997 5.325393 5.300531 44 H 9.582612 8.226071 10.304283 9.050205 10.063726 45 H 1.084866 3.405109 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384792 3.251648 0.000000 34 H 10.016952 2.606219 1.778850 0.000000 35 H 8.269234 3.059450 4.266820 4.749617 0.000000 36 H 9.998138 2.496746 4.716832 4.526856 1.776020 37 H 9.044991 2.473780 4.854940 4.877592 1.774120 38 H 8.742495 4.034329 2.601248 3.460970 3.493047 39 H 10.555986 4.319699 4.530221 4.581097 3.546427 40 H 13.958612 4.494195 6.149632 4.650788 6.437660 41 H 13.028847 5.806659 6.602041 6.115929 5.556293 42 H 11.842566 4.914953 3.580114 2.546625 6.846560 43 H 6.634818 5.143027 4.667069 5.398035 5.927127 44 H 11.047485 6.969086 4.766396 5.189974 7.122486 45 H 4.580812 6.844862 5.865879 7.050684 6.737472 46 H 4.596481 5.573978 4.588163 6.089758 3.781763 47 H 2.676233 8.956400 7.684962 9.113124 8.222545 48 H 2.676185 8.049025 6.780344 8.413788 6.059069 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990472 4.822311 0.000000 39 H 3.172064 4.712609 2.411790 0.000000 40 H 4.930481 6.132243 6.056359 4.951074 0.000000 41 H 4.521867 6.288924 4.768182 2.498500 4.300607 42 H 6.420137 7.187043 4.508409 5.357725 4.702285 43 H 6.815460 5.592499 6.667492 8.347235 9.355083 44 H 7.266484 8.339001 3.662842 4.660632 7.154877 45 H 8.032687 6.783832 7.431900 9.306707 11.177769 46 H 5.499951 4.866924 4.470367 6.054645 9.518167 47 H 9.758749 8.563459 8.810107 10.753464 13.285550 48 H 7.825645 7.159801 6.524727 8.119438 11.945095 41 42 43 44 45 41 H 0.000000 42 H 6.242879 0.000000 43 H 10.485526 7.610380 0.000000 44 H 5.806687 4.167878 9.291130 0.000000 45 H 11.654247 9.146137 2.249350 10.006701 0.000000 46 H 8.509530 8.080200 4.798976 7.538730 4.298494 47 H 13.206998 11.060144 4.700284 11.197275 2.451451 48 H 10.551821 10.217282 6.348166 9.072615 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741422 0.0622865 0.0594941 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2526110715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2841 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3197 2893. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000307 -0.000003175 -0.000002036 2 9 0.000000335 -0.000002305 -0.000000707 3 9 -0.000000111 0.000001440 -0.000000214 4 8 -0.000000201 0.000001480 0.000000629 5 7 -0.000000004 -0.000001057 0.000003084 6 7 -0.000000033 -0.000000215 -0.000001147 7 7 0.000000018 0.000000492 0.000003430 8 7 0.000000150 -0.000001358 0.000005285 9 7 -0.000000297 0.000002392 0.000000002 10 6 0.000000065 0.000000030 0.000000049 11 6 0.000000196 -0.000000411 -0.000001647 12 6 0.000000210 -0.000001542 0.000001293 13 6 0.000000045 0.000000470 0.000000006 14 6 -0.000000029 0.000001113 -0.000002824 15 6 0.000000314 -0.000001004 -0.000001797 16 6 0.000000100 -0.000000808 -0.000000392 17 6 -0.000000336 0.000002015 0.000000226 18 6 0.000000209 -0.000001205 -0.000001733 19 6 -0.000000033 -0.000000473 -0.000000571 20 6 -0.000000259 0.000002347 0.000000303 21 6 -0.000000247 -0.000001493 0.000003813 22 6 0.000000424 -0.000002787 -0.000001810 23 6 -0.000000151 0.000001100 -0.000000191 24 6 0.000000118 -0.000000438 -0.000001173 25 6 -0.000000408 0.000000249 0.000005300 26 6 0.000000160 -0.000001364 -0.000001285 27 6 -0.000000120 0.000001174 -0.000000645 28 6 0.000000108 -0.000000675 -0.000000927 29 6 -0.000000302 0.000001956 -0.000000446 30 6 -0.000000098 0.000001039 -0.000000558 31 6 -0.000000123 0.000001840 -0.000000284 32 1 0.000000201 -0.000001336 -0.000002132 33 1 0.000000125 -0.000001467 0.000001423 34 1 0.000000225 -0.000002497 0.000000918 35 1 -0.000000172 0.000002065 -0.000002429 36 1 -0.000000098 0.000001569 -0.000002928 37 1 0.000000060 0.000000723 -0.000004111 38 1 -0.000000260 0.000001586 0.000001785 39 1 -0.000000378 0.000002951 0.000000661 40 1 0.000000213 -0.000001442 -0.000000829 41 1 -0.000000431 0.000003576 0.000000549 42 1 0.000000261 -0.000003067 0.000003428 43 1 0.000000520 -0.000003819 -0.000001996 44 1 -0.000000332 0.000001156 0.000006070 45 1 0.000000389 -0.000002667 -0.000001624 46 1 -0.000000204 0.000001934 -0.000000639 47 1 0.000000238 -0.000001359 -0.000001071 48 1 -0.000000366 0.000003266 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 RMS 0.000001645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000048 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= -1.55D-11 DEPred=-5.90D-12 R= 2.62D+00 Trust test= 2.62D+00 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-2.89091526D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52938 0.47062 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 0.00000 0.00000 0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 0.00000 -0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 0.00000 -0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 0.00000 -0.00000 0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 -0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 -0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 -0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 0.00000 0.00000 0.00000 2.05945 R24 2.63803 0.00000 -0.00000 0.00000 0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 -0.00000 0.00000 -0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 0.00000 0.00000 2.59609 R33 2.77843 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 -0.00000 0.00000 -0.00000 0.00000 2.04852 R47 2.65181 0.00000 -0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 0.00000 0.00000 2.64954 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 0.00000 0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86956 0.00000 0.00000 -0.00000 0.00000 1.86956 A3 2.09797 -0.00000 -0.00000 0.00000 -0.00000 2.09797 A4 1.91030 -0.00000 0.00000 -0.00000 0.00000 1.91030 A5 2.27454 0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 0.00000 -0.00000 0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 0.00000 -0.00000 0.00000 1.92018 A19 1.89867 0.00000 -0.00000 0.00000 0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 -0.00000 0.00000 0.00000 1.89620 A25 1.94532 0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 0.00000 0.00000 0.00000 0.00000 1.90527 A27 2.14809 -0.00000 -0.00000 0.00000 -0.00000 2.14809 A28 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04180 0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15833 -0.00000 0.00000 -0.00000 0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 -0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09188 0.00000 -0.00000 0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 -0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 0.00000 2.07776 A47 2.20549 -0.00000 0.00000 -0.00000 0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 -0.00000 0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 0.00000 -0.00000 0.00000 2.06901 A61 2.08490 0.00000 -0.00000 0.00000 -0.00000 2.08490 A62 2.12927 0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12541 0.00000 0.00000 -0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 0.00000 0.00000 0.00000 0.00000 2.00193 A67 2.12295 -0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 0.00000 -0.00000 2.15830 A69 2.11003 0.00000 0.00000 -0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 0.00000 -0.00000 2.10215 A71 2.07100 -0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 -0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 -0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 0.00000 -0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 0.00000 0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 0.00000 -0.00000 -0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 -0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 -0.00000 -0.00000 0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 -0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 -0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 -0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 -0.00000 0.00000 0.00594 D25 -3.14028 0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 0.00000 -0.00000 3.13822 D30 -0.92453 -0.00000 -0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 -0.00000 -0.00000 -0.00000 1.24660 D32 -2.98885 0.00000 -0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99463 -0.00000 -0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 -0.00000 -0.00000 -0.00000 -0.82350 D35 1.22424 -0.00000 -0.00000 -0.00000 -0.00000 1.22423 D36 1.17167 -0.00000 -0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 -0.00000 -0.00000 -0.00000 -2.94038 D38 -0.89264 0.00000 -0.00000 -0.00000 -0.00000 -0.89265 D39 1.15747 -0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 0.00000 0.00000 0.00000 0.04713 D50 1.12353 -0.00000 -0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 -0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 0.00000 2.15723 D54 1.12786 0.00000 -0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 -0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 -0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 0.00000 -0.00000 -0.00001 -0.00001 1.92719 D64 -1.24574 -0.00000 -0.00000 -0.00001 -0.00001 -1.24575 D65 -2.17266 0.00000 -0.00000 -0.00001 -0.00001 -2.17266 D66 0.93760 -0.00000 -0.00000 -0.00001 -0.00001 0.93759 D67 -0.11051 0.00000 -0.00000 -0.00001 -0.00001 -0.11052 D68 2.99975 -0.00000 -0.00000 -0.00001 -0.00001 2.99974 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 -0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 -0.00000 -0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 -0.00000 0.00000 3.13867 D87 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12050 0.00000 0.00001 0.00000 0.00001 -3.12049 D90 0.02141 0.00000 0.00001 0.00000 0.00001 0.02142 D91 0.01998 0.00000 0.00001 0.00000 0.00001 0.01999 D92 -3.12129 0.00000 0.00001 0.00000 0.00001 -3.12129 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D102 0.00199 -0.00000 0.00000 -0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 -0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 -0.00000 0.00000 -3.13992 D105 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D106 0.00063 0.00000 -0.00000 0.00000 0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 D108 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 0.00000 -0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14103 -0.00000 -0.00000 0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 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 0.000012 0.000004 NO Predicted change in Energy=-4.026915D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751644 -1.713782 2.562433 2 9 0 -3.569250 -1.143954 1.731353 3 9 0 -7.010170 -1.112397 -1.439000 4 8 0 -0.873665 0.291264 -1.258016 5 7 0 -2.131466 2.040658 0.731686 6 7 0 1.550471 -1.017446 0.229477 7 7 0 -1.824193 2.743503 -0.380971 8 7 0 -3.485737 3.761325 0.752628 9 7 0 8.661930 0.927560 -1.671012 10 6 0 -1.561455 -0.209440 -0.138600 11 6 0 -0.886586 -1.561872 0.255942 12 6 0 -1.438700 0.801554 1.026233 13 6 0 -3.038260 -0.457416 -0.476342 14 6 0 -0.805192 -2.513047 -0.941172 15 6 0 0.478583 -1.382894 0.865912 16 6 0 -3.968997 -0.908060 0.461432 17 6 0 -3.519363 -0.241674 -1.770112 18 6 0 2.652345 -0.968156 1.054882 19 6 0 -5.304112 -1.135607 0.170110 20 6 0 -4.850928 -0.455919 -2.113847 21 6 0 -3.122961 2.659235 1.391444 22 6 0 2.404351 -1.315411 2.360724 23 6 0 -5.722297 -0.899866 -1.131293 24 6 0 3.949165 -0.565486 0.491106 25 6 0 -2.666641 3.762962 -0.324954 26 6 0 5.113464 -0.519724 1.274018 27 6 0 4.034977 -0.215383 -0.865030 28 6 0 6.325599 -0.137015 0.724145 29 6 0 5.242160 0.168943 -1.426822 30 6 0 6.397470 0.210538 -0.633512 31 6 0 7.645514 0.605715 -1.205352 32 1 0 -1.526744 -2.011915 1.020666 33 1 0 -0.380795 1.026756 1.183416 34 1 0 -1.859963 0.400837 1.948005 35 1 0 -0.152250 -2.099668 -1.711238 36 1 0 -1.796759 -2.677400 -1.370560 37 1 0 -0.403618 -3.479059 -0.624226 38 1 0 -1.072802 1.246455 -1.314452 39 1 0 -2.815686 0.097130 -2.521985 40 1 0 -5.988984 -1.484012 0.933923 41 1 0 -5.210746 -0.284941 -3.122158 42 1 0 -3.536293 2.282160 2.316563 43 1 0 3.087459 -1.360513 3.196795 44 1 0 -2.681033 4.529531 -1.087708 45 1 0 5.079887 -0.786009 2.325160 46 1 0 3.137061 -0.249090 -1.471443 47 1 0 7.218684 -0.105809 1.339009 48 1 0 5.296481 0.437654 -2.476478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.753221 4.678896 0.000000 4 O 4.610604 4.273448 6.297596 0.000000 5 N 5.075409 3.634324 6.201241 2.932806 0.000000 6 N 2.562361 5.336964 8.722236 3.130781 4.812574 7 N 5.930089 4.755992 6.548416 2.772397 1.351449 8 N 7.155948 5.002663 6.401409 4.786119 2.189792 9 N 9.352613 12.863476 15.806011 9.565720 11.113475 10 C 3.861224 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672115 2.970090 6.386068 2.407791 1.449849 13 C 5.017567 2.372173 4.139056 2.420126 2.919243 14 C 3.916352 4.081277 6.380549 2.822985 5.029282 15 C 1.749924 4.146207 7.840102 3.023649 4.307096 16 C 5.229517 1.352089 3.591953 3.738444 3.484895 17 C 6.259356 3.616193 3.612967 2.746995 3.659820 18 C 2.537978 6.260732 9.980203 4.400952 5.660588 19 C 6.536793 2.333944 2.345295 4.868713 4.524346 20 C 7.405310 4.111162 2.355570 4.136345 4.661054 21 C 5.958780 3.844341 6.111220 4.205503 1.342007 22 C 1.711966 6.009111 10.154424 5.140240 5.872869 23 C 7.497865 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641950 11.141429 5.201263 6.619964 25 C 7.072227 5.396381 6.623932 4.017220 2.090271 26 C 4.702262 8.717130 12.437614 6.550925 7.703161 27 C 4.977247 8.088740 11.096367 4.950343 6.757532 28 C 6.077374 9.996821 13.545232 7.479424 8.732941 29 C 6.294723 9.451916 12.319154 6.119376 7.907770 30 C 6.767011 10.332606 13.496807 7.298351 8.829261 31 C 8.191564 11.724185 14.757899 8.525143 10.069782 32 H 2.767125 2.330293 6.076763 3.305078 4.107620 33 H 3.270268 3.895954 7.443229 2.597010 2.072897 34 H 3.416083 2.314083 6.347150 3.356093 2.059650 35 H 4.385225 4.943755 6.933966 2.538190 5.198795 36 H 4.784491 3.887807 5.443673 3.110906 5.176053 37 H 3.821731 4.585051 7.064805 3.852009 5.940642 38 H 5.207863 4.606868 6.389995 0.977358 2.436844 39 H 6.469664 4.494334 4.497723 2.325242 3.851212 40 H 6.938364 2.570340 2.609920 5.841463 5.229211 41 H 8.360996 5.195092 2.599159 4.755766 5.453668 42 H 5.866379 3.475890 6.139634 4.881687 2.131596 43 H 2.446067 6.819545 11.113697 6.185807 6.699396 44 H 8.005358 6.397223 7.120126 4.610693 3.131567 45 H 4.432917 8.676884 12.666685 7.031675 7.907770 46 H 4.909959 7.485539 10.183941 4.052586 6.152568 47 H 6.775319 10.844869 14.532406 8.508132 9.612567 48 H 7.118627 9.940247 12.447195 6.291007 8.248413 6 7 8 9 10 6 N 0.000000 7 N 5.089769 0.000000 8 N 6.962309 2.254271 0.000000 9 N 7.613656 10.720104 12.707088 0.000000 10 C 3.236115 2.974500 4.501569 10.399936 0.000000 11 C 2.497268 4.452081 5.944638 10.054083 1.562109 12 C 3.588694 2.428991 3.609082 10.455321 1.547260 13 C 4.676351 3.424754 4.416829 11.842290 1.535094 14 C 3.025953 5.383634 7.030081 10.099349 2.553951 15 C 1.299056 4.887193 6.495511 8.873633 2.558866 16 C 5.525423 4.317840 4.703349 12.940523 2.577667 17 C 5.504851 3.703322 4.731739 12.237680 2.548779 18 C 1.377625 5.989781 7.754702 6.865810 4.444790 19 C 6.855858 5.240327 5.256021 14.237159 3.867889 20 C 6.839911 4.732894 5.278785 13.590712 3.844864 21 C 6.058805 2.198945 1.324499 12.298821 3.606747 22 C 2.315191 6.470878 7.940552 7.774517 4.816369 23 C 7.399910 5.388166 5.502550 14.509885 4.332982 24 C 2.454883 6.711303 8.606245 5.395748 5.557898 25 C 6.398729 1.323689 1.353553 11.755335 4.127486 26 C 3.746160 7.843388 9.620057 4.833160 6.829811 27 C 2.830905 6.581732 8.659802 4.833696 5.643385 28 C 4.880748 8.714228 10.557470 3.511202 7.934431 29 C 4.216564 7.593122 9.686661 3.511404 6.934830 30 C 5.074061 8.606709 10.592793 2.591969 7.985350 31 C 6.468611 9.742951 11.734408 1.163411 9.304339 32 H 3.329294 4.966595 6.102442 10.940508 2.143366 33 H 2.969605 2.734580 4.159821 9.483063 2.160987 34 H 4.073809 3.303558 3.919815 11.139342 2.194416 35 H 2.799435 5.293516 7.178720 9.319629 2.834081 36 H 4.064420 5.510556 6.986970 11.066624 2.768379 37 H 3.256809 6.387291 7.988639 10.134012 3.502403 38 H 3.793484 1.917584 4.052117 9.746478 1.934177 39 H 5.279787 3.545461 4.959677 11.539040 2.710647 40 H 7.586653 6.078348 5.814867 15.074835 4.730523 41 H 7.581825 5.306065 5.861902 14.000969 4.714302 42 H 6.412371 3.228129 2.153225 12.904741 4.016949 43 H 3.359316 7.332645 8.684129 7.746325 5.836286 44 H 7.099969 2.103223 2.150471 11.915421 4.961059 45 H 4.111233 8.212608 9.824512 5.633537 7.107037 46 H 2.449646 5.895658 8.055518 5.652301 4.884066 47 H 5.847288 9.635898 11.396631 3.494429 8.904207 48 H 4.844801 7.772521 9.929817 3.495001 7.274317 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070550 0.000000 15 C 1.505915 2.910926 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814832 4.491106 17 C 3.574819 3.638273 1.397084 3.634969 4.922862 18 C 3.676253 4.457504 5.915106 4.280827 2.221027 19 C 4.438874 4.407601 2.451923 4.834518 5.829652 20 C 4.749214 4.804648 2.442783 4.687741 6.175915 21 C 4.910039 2.533988 3.634461 6.129082 5.439312 22 C 3.914219 4.586005 6.197347 4.757942 2.438770 23 C 5.074128 5.089101 2.797996 5.178457 6.532462 24 C 4.942932 5.584285 7.054909 5.333697 3.585188 25 C 5.644457 3.479007 4.239411 6.575181 6.147392 26 C 6.174395 6.688649 8.337760 6.626530 4.732203 27 C 5.224117 5.879811 7.088042 5.358386 4.123977 28 C 7.366481 7.826653 9.445934 7.698506 5.979959 29 C 6.587028 7.145038 8.358294 6.633204 5.509673 30 C 7.549175 8.031788 9.460649 7.706551 6.310351 31 C 8.923595 9.356349 10.761260 9.011709 7.720725 32 H 1.094141 2.814851 2.634802 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577936 34 H 2.768170 1.089816 2.828858 4.236815 3.133914 35 H 2.167550 4.191157 3.542741 1.090972 2.748348 36 H 2.172171 4.239804 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410524 2.732879 3.787454 3.751567 39 H 3.767040 3.870679 2.131130 3.654324 4.951820 40 H 5.147833 5.092879 3.427757 5.607726 6.468714 41 H 5.633869 5.711213 3.427796 5.397227 7.034107 42 H 5.103302 2.873507 3.943810 6.408257 5.626388 43 H 4.947948 5.465527 7.199441 5.796881 3.498536 44 H 6.490811 4.462057 5.036965 7.289593 6.982591 45 H 6.362581 6.833707 8.594225 6.948795 4.863916 46 H 4.571323 5.317878 6.258451 4.576904 3.717021 47 H 8.305935 8.710420 10.422284 8.681970 6.876317 48 H 7.049435 7.600268 8.617981 6.949404 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648155 6.826298 0.000000 19 C 1.385344 2.783685 8.007250 0.000000 20 C 2.759401 1.391805 8.161025 2.425656 0.000000 21 C 3.782365 4.309042 6.828279 4.544216 4.997711 22 C 6.662793 7.301171 1.373794 8.015704 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925624 7.810049 1.470282 9.276378 9.178203 25 C 4.912532 4.341972 7.251140 5.585456 5.076436 26 C 9.127004 9.158043 2.511219 10.493989 10.524771 27 C 8.142660 7.608411 2.482821 9.441234 8.976453 28 C 10.326772 10.156552 3.780605 11.685645 11.535625 29 C 9.464187 8.777854 3.762843 10.745970 10.135722 30 C 10.483979 9.991994 4.273869 11.806140 11.364947 31 C 11.830746 11.211222 5.702409 13.138375 12.574318 32 H 2.737853 3.859109 4.307596 3.969870 4.826644 33 H 4.140044 4.492533 3.632649 5.471896 5.749118 34 H 2.893291 4.121992 4.799243 4.169380 5.116497 35 H 4.550603 3.846175 4.098474 5.568713 4.994155 36 H 3.347443 3.009944 5.347785 4.129444 3.849077 37 H 4.527761 4.636980 4.296853 5.489770 5.580046 38 H 4.022890 2.899623 4.939126 5.077610 4.220349 39 H 3.352806 1.084095 6.620285 3.867723 2.148173 40 H 2.152978 3.867071 8.657557 1.083442 3.411898 41 H 3.843479 2.165798 8.929874 3.401673 1.084156 42 H 3.715676 4.803222 7.103213 4.406084 5.371581 43 H 7.581589 8.340986 2.220599 8.923556 9.593706 44 H 5.798800 4.892123 7.953627 6.368394 5.533184 45 H 9.239626 9.540160 2.745860 10.611027 10.882777 46 H 7.393667 6.663125 2.671015 8.644883 8.016447 47 H 11.250686 11.179925 4.655730 12.619319 12.558675 48 H 9.812815 8.870149 4.630147 11.038665 10.193129 21 22 23 24 25 21 C 0.000000 22 C 6.876663 0.000000 23 C 5.078183 8.854901 0.000000 24 C 7.824602 2.538564 9.812297 0.000000 25 C 2.091044 7.662747 5.632866 7.947975 0.000000 26 C 8.829398 3.025449 11.106023 1.403794 9.023755 27 C 8.036864 3.778160 9.784877 1.403225 7.812208 28 C 9.876213 4.409444 12.213779 2.425971 9.857525 29 C 9.171664 4.960037 11.020390 2.426864 8.756724 30 C 10.036692 5.219097 12.180704 2.803779 9.740279 31 C 11.265893 6.624003 13.452532 4.232337 10.820529 32 H 4.950255 4.211220 4.844610 5.688424 6.038151 33 H 3.198083 3.824766 6.131997 4.665092 3.871317 34 H 2.646750 4.615215 5.107987 6.066489 4.137748 35 H 6.410844 4.871565 5.727241 4.901595 6.527969 36 H 6.153629 5.781593 4.315869 6.398564 6.582419 37 H 7.009736 4.634219 5.932765 5.355333 7.593267 38 H 3.677088 5.671037 5.124260 5.635895 3.138828 39 H 4.687614 7.285939 3.372894 7.435118 4.276387 40 H 5.058646 8.515413 2.162745 9.990324 6.336677 41 H 5.779240 9.439998 2.145544 9.850805 5.539164 42 H 1.081145 6.945193 5.176062 8.214223 3.150664 43 H 7.614919 1.080595 9.826309 2.948789 8.471268 44 H 3.136798 8.480339 6.223306 8.509487 1.081494 45 H 8.945851 2.727642 11.342276 2.165852 9.366160 46 H 7.472774 4.044676 8.889738 2.147374 7.148003 47 H 10.705038 5.068021 13.198557 3.408811 10.745036 48 H 9.528024 5.902218 11.180874 3.410001 8.893708 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810520 6.141345 8.078518 7.520930 8.394568 33 H 5.708476 5.023753 6.822097 6.258339 7.064866 34 H 7.066143 6.560732 8.294006 7.866599 8.653649 35 H 6.255855 4.668990 7.193443 5.858937 7.028327 36 H 7.707175 6.350294 8.764362 7.592839 8.719451 37 H 6.542109 5.514589 7.633460 6.769555 7.737442 38 H 6.934656 5.331825 7.797833 6.407214 7.572435 39 H 8.812580 7.055122 9.703364 8.132245 9.405395 40 H 11.149434 10.262819 12.389808 11.594997 12.599707 41 H 11.223672 9.517503 12.161546 10.599218 11.882321 42 H 9.151817 8.583961 10.278380 9.774449 10.567602 43 H 2.916967 4.325221 4.253998 5.325393 5.300531 44 H 9.582636 8.226092 10.304314 9.050233 10.063758 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384815 3.251647 0.000000 34 H 10.016971 2.606216 1.778850 0.000000 35 H 8.269228 3.059450 4.266824 4.749618 0.000000 36 H 9.998132 2.496746 4.716834 4.526854 1.776020 37 H 9.044976 2.473781 4.854942 4.877592 1.774120 38 H 8.742510 4.034329 2.601247 3.460970 3.493049 39 H 10.555988 4.319701 4.530221 4.581098 3.546424 40 H 13.958617 4.494195 6.149633 4.650789 6.437653 41 H 13.028847 5.806660 6.602041 6.115929 5.556286 42 H 11.842599 4.914948 3.580115 2.546624 6.846558 43 H 6.634818 5.143027 4.667069 5.398038 5.927128 44 H 11.047522 6.969085 4.766396 5.189974 7.122487 45 H 4.580813 6.844861 5.865897 7.050700 6.737467 46 H 4.596481 5.573978 4.588177 6.089768 3.781760 47 H 2.676233 8.956399 7.684985 9.113143 8.222539 48 H 2.676185 8.049025 6.780364 8.413803 6.059064 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990476 4.822312 0.000000 39 H 3.172066 4.712609 2.411790 0.000000 40 H 4.930473 6.132239 6.056359 4.951074 0.000000 41 H 4.521865 6.288922 4.768182 2.498500 4.300606 42 H 6.420132 7.187039 4.508408 5.357722 4.702281 43 H 6.815461 5.592499 6.667488 8.347232 9.355087 44 H 7.266485 8.339002 3.662842 4.660629 7.154875 45 H 8.032681 6.783821 7.431909 9.306709 11.177775 46 H 5.499950 4.866917 4.470374 6.054643 9.518167 47 H 9.758742 8.563445 8.810119 10.753466 13.285557 48 H 7.825641 7.159790 6.524739 8.119438 11.945097 41 42 43 44 45 41 H 0.000000 42 H 6.242876 0.000000 43 H 10.485525 7.610385 0.000000 44 H 5.806684 4.167878 9.291130 0.000000 45 H 11.654247 9.146163 2.249350 10.006724 0.000000 46 H 8.509526 8.080214 4.798975 7.538746 4.298493 47 H 13.206999 11.060177 4.700284 11.197309 2.451451 48 H 10.551818 10.217306 6.348166 9.072644 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741425 0.0622864 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2522525921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3583. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1312 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 51. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2420 661. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000503 -0.000003121 -0.000002115 2 9 0.000000293 -0.000002296 -0.000000820 3 9 -0.000000203 0.000001431 -0.000000242 4 8 -0.000000183 0.000001488 0.000000577 5 7 0.000000004 -0.000000967 0.000002920 6 7 0.000000194 -0.000000166 -0.000001455 7 7 -0.000000288 0.000000310 0.000003918 8 7 -0.000000118 -0.000000959 0.000005217 9 7 -0.000000301 0.000002410 0.000000003 10 6 -0.000000054 0.000000071 0.000000119 11 6 0.000000035 -0.000000341 -0.000001717 12 6 0.000000056 -0.000001247 0.000001323 13 6 -0.000000115 0.000000380 0.000000011 14 6 -0.000000032 0.000001078 -0.000002863 15 6 0.000000095 -0.000001140 -0.000001544 16 6 0.000000108 -0.000000774 -0.000000455 17 6 -0.000000185 0.000001987 0.000000407 18 6 0.000000189 -0.000001245 -0.000001330 19 6 0.000000136 -0.000000455 -0.000000492 20 6 -0.000000327 0.000002356 0.000000237 21 6 0.000000266 -0.000002095 0.000003811 22 6 0.000000379 -0.000002829 -0.000001868 23 6 -0.000000091 0.000001111 -0.000000107 24 6 0.000000056 -0.000000459 -0.000001175 25 6 -0.000000135 0.000000241 0.000005025 26 6 0.000000271 -0.000001353 -0.000001259 27 6 -0.000000103 0.000001218 -0.000000769 28 6 0.000000132 -0.000000615 -0.000001027 29 6 -0.000000181 0.000001961 -0.000000423 30 6 -0.000000127 0.000001026 -0.000000501 31 6 -0.000000200 0.000001797 -0.000000257 32 1 0.000000247 -0.000001351 -0.000002132 33 1 0.000000120 -0.000001509 0.000001439 34 1 0.000000281 -0.000002504 0.000000868 35 1 -0.000000147 0.000002080 -0.000002452 36 1 -0.000000082 0.000001583 -0.000002911 37 1 0.000000068 0.000000715 -0.000004097 38 1 -0.000000228 0.000001547 0.000001778 39 1 -0.000000369 0.000002947 0.000000631 40 1 0.000000198 -0.000001434 -0.000000844 41 1 -0.000000447 0.000003585 0.000000508 42 1 0.000000212 -0.000003024 0.000003468 43 1 0.000000486 -0.000003816 -0.000002049 44 1 -0.000000371 0.000001205 0.000006075 45 1 0.000000378 -0.000002649 -0.000001578 46 1 -0.000000217 0.000001916 -0.000000654 47 1 0.000000177 -0.000001341 -0.000001073 48 1 -0.000000384 0.000003251 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000029 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= 2.64D-11 DEPred=-4.03D-12 R=-6.55D+00 Trust test=-6.55D+00 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-7.69441953D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65546 0.34454 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 0.00000 0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 0.00000 -0.00000 0.00000 2.65171 R42 2.04373 0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 -0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 -0.00000 -0.00000 -0.00000 2.61889 R46 2.04852 0.00000 -0.00000 0.00000 0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 -0.00000 0.00000 -0.00000 2.64954 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69958 -0.00000 -0.00000 0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 -0.00000 0.00000 1.56321 A2 1.86956 0.00000 -0.00000 0.00000 0.00000 1.86956 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 -0.00000 0.00000 0.00000 1.91030 A5 2.27454 0.00000 0.00000 0.00000 0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 -0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 0.00000 0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 0.00000 0.00000 0.00000 1.92571 A15 1.94263 0.00000 -0.00000 0.00000 0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 0.00000 1.97257 A17 1.85446 0.00000 0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 0.00000 -0.00000 0.00000 0.00000 1.92018 A19 1.89867 -0.00000 -0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 -0.00000 -0.00000 0.00000 -0.00000 1.94532 A26 1.90527 -0.00000 -0.00000 0.00000 -0.00000 1.90527 A27 2.14809 -0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 0.00000 -0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 -0.00000 0.00000 2.02901 A30 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 0.00000 -0.00000 1.93087 A32 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A33 1.89931 0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 0.00000 0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 0.00000 0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 0.00000 2.13459 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 0.00000 0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 -0.00000 -0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 0.00000 -0.00000 0.00000 0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 -0.00000 0.00000 2.11038 A50 2.12410 -0.00000 -0.00000 0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 -0.00000 0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 -0.00000 0.00000 -0.00000 2.21205 A57 1.92312 0.00000 -0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 -0.00000 0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A62 2.12927 -0.00000 0.00000 -0.00000 0.00000 2.12927 A63 2.12541 0.00000 -0.00000 0.00000 0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 -0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 0.00000 0.00000 2.15830 A69 2.11003 -0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 0.00000 0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 -0.00000 -0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 -0.00000 -0.00000 2.07398 A74 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 -0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 -0.00000 0.00000 -0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 0.00000 0.00000 -0.00000 0.00000 2.09193 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09624 -0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 -0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 -0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 0.00000 1.39687 D8 3.11396 0.00000 0.00000 -0.00000 0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 0.00000 0.00000 0.00000 1.10597 D12 -3.11945 0.00000 0.00000 0.00000 0.00000 -3.11945 D13 2.12778 0.00000 0.00000 0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 0.00000 0.00000 -0.01046 D16 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 -0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 -0.00000 0.00000 -0.00000 0.03300 D20 -0.00835 -0.00000 -0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 0.00000 0.00000 -3.12057 D22 0.00547 0.00000 0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 0.00000 0.00000 -0.00000 0.00000 -3.13711 D24 0.00594 0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 0.00000 0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 -0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00000 0.00000 0.00000 -0.92454 D31 1.24660 0.00000 0.00000 0.00000 0.00000 1.24660 D32 -2.98885 -0.00000 0.00000 0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00000 0.00000 0.00000 -2.99464 D34 -0.82350 0.00000 0.00000 0.00000 0.00000 -0.82350 D35 1.22423 0.00000 0.00000 0.00000 0.00000 1.22424 D36 1.17167 0.00000 0.00000 0.00000 0.00000 1.17167 D37 -2.94038 0.00000 0.00000 0.00000 0.00000 -2.94038 D38 -0.89265 -0.00000 0.00000 0.00000 0.00000 -0.89264 D39 1.15748 0.00000 -0.00000 -0.00000 -0.00000 1.15748 D40 -0.92716 0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 -0.00000 -0.00000 0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 -0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 0.00000 0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 0.00000 0.00000 0.00000 -0.98932 D53 2.15723 0.00000 -0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 0.00000 0.00000 -3.06325 D57 -1.07253 0.00000 0.00000 -0.00000 0.00000 -1.07253 D58 3.10739 0.00000 0.00000 -0.00000 0.00000 3.10739 D59 1.01956 0.00000 0.00000 -0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 -0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 -0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 -0.00000 0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 0.00000 0.00000 1.92719 D64 -1.24575 0.00000 0.00000 0.00000 0.00000 -1.24574 D65 -2.17266 -0.00000 0.00000 0.00000 0.00000 -2.17266 D66 0.93759 0.00000 0.00000 0.00000 0.00000 0.93760 D67 -0.11052 -0.00000 0.00000 0.00000 0.00000 -0.11051 D68 2.99974 0.00000 0.00000 0.00000 0.00000 2.99974 D69 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 -0.00000 0.00000 0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 -0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 0.00000 0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D86 3.13867 0.00000 -0.00000 0.00000 -0.00000 3.13867 D87 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D89 -3.12049 -0.00000 -0.00000 -0.00000 -0.00000 -3.12049 D90 0.02142 -0.00000 -0.00000 -0.00000 -0.00000 0.02142 D91 0.01999 -0.00000 -0.00000 -0.00000 -0.00000 0.01999 D92 -3.12129 -0.00000 -0.00000 -0.00000 -0.00000 -3.12129 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 -0.00000 0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D102 0.00199 0.00000 -0.00000 0.00000 0.00000 0.00199 D103 0.00026 0.00000 -0.00000 0.00000 0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 0.00000 -0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 0.00064 D107 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D108 -3.14065 -0.00000 0.00000 -0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 -0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 0.00000 0.00000 -0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 -0.00000 0.00000 3.14103 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.176051D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751643 -1.713792 2.562430 2 9 0 -3.569248 -1.143951 1.731355 3 9 0 -7.010173 -1.112394 -1.438992 4 8 0 -0.873666 0.291260 -1.258020 5 7 0 -2.131460 2.040657 0.731682 6 7 0 1.550470 -1.017447 0.229476 7 7 0 -1.824189 2.743501 -0.380977 8 7 0 -3.485728 3.761329 0.752625 9 7 0 8.661926 0.927573 -1.671006 10 6 0 -1.561455 -0.209442 -0.138602 11 6 0 -0.886587 -1.561875 0.255940 12 6 0 -1.438697 0.801552 1.026230 13 6 0 -3.038261 -0.457417 -0.476342 14 6 0 -0.805194 -2.513050 -0.941174 15 6 0 0.478582 -1.382898 0.865910 16 6 0 -3.968997 -0.908058 0.461434 17 6 0 -3.519365 -0.241676 -1.770111 18 6 0 2.652344 -0.968160 1.054882 19 6 0 -5.304112 -1.135604 0.170115 20 6 0 -4.850931 -0.455920 -2.113844 21 6 0 -3.122953 2.659238 1.391442 22 6 0 2.404350 -1.315420 2.360722 23 6 0 -5.722300 -0.899863 -1.131288 24 6 0 3.949163 -0.565486 0.491107 25 6 0 -2.666634 3.762962 -0.324959 26 6 0 5.113462 -0.519723 1.274020 27 6 0 4.034976 -0.215381 -0.865029 28 6 0 6.325596 -0.137011 0.724148 29 6 0 5.242158 0.168948 -1.426819 30 6 0 6.397468 0.210545 -0.633508 31 6 0 7.645511 0.605725 -1.205347 32 1 0 -1.526746 -2.011917 1.020664 33 1 0 -0.380791 1.026753 1.183411 34 1 0 -1.859959 0.400837 1.948002 35 1 0 -0.152251 -2.099672 -1.711240 36 1 0 -1.796761 -2.677401 -1.370562 37 1 0 -0.403621 -3.479062 -0.624227 38 1 0 -1.072801 1.246451 -1.314457 39 1 0 -2.815689 0.097126 -2.521986 40 1 0 -5.988984 -1.484007 0.933929 41 1 0 -5.210751 -0.284943 -3.122154 42 1 0 -3.536283 2.282166 2.316563 43 1 0 3.087458 -1.360526 3.196793 44 1 0 -2.681026 4.529530 -1.087714 45 1 0 5.079886 -0.786010 2.325161 46 1 0 3.137060 -0.249089 -1.471442 47 1 0 7.218681 -0.105803 1.339012 48 1 0 5.296479 0.437661 -2.476475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753219 4.678896 0.000000 4 O 4.610608 4.273448 6.297596 0.000000 5 N 5.075413 3.634324 6.201242 2.932807 0.000000 6 N 2.562361 5.336961 8.722237 3.130782 4.812569 7 N 5.930094 4.755992 6.548416 2.772397 1.351449 8 N 7.155952 5.002665 6.401412 4.786120 2.189792 9 N 9.352613 12.863471 15.806012 9.565718 11.113463 10 C 3.861226 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090013 6.369705 2.392980 3.841130 12 C 3.672119 2.970090 6.386068 2.407791 1.449849 13 C 5.017567 2.372172 4.139056 2.420126 2.919243 14 C 3.916349 4.081279 6.380551 2.822984 5.029282 15 C 1.749924 4.146205 7.840102 3.023650 4.307095 16 C 5.229515 1.352089 3.591953 3.738444 3.484895 17 C 6.259357 3.616193 3.612967 2.746995 3.659821 18 C 2.537978 6.260728 9.980203 4.400954 5.660585 19 C 6.536791 2.333944 2.345295 4.868713 4.524347 20 C 7.405310 4.111162 2.355570 4.136345 4.661055 21 C 5.958783 3.844342 6.111223 4.205504 1.342007 22 C 1.711966 6.009107 10.154422 5.140243 5.872870 23 C 7.497864 3.590255 1.341071 4.994405 5.001144 24 C 3.979086 7.641946 11.141429 5.201263 6.619958 25 C 7.072232 5.396381 6.623933 4.017219 2.090271 26 C 4.702262 8.717125 12.437614 6.550925 7.703154 27 C 4.977247 8.088737 11.096368 4.950342 6.757524 28 C 6.077374 9.996816 13.545232 7.479424 8.732932 29 C 6.294723 9.451912 12.319156 6.119375 7.907760 30 C 6.767011 10.332602 13.496808 7.298350 8.829251 31 C 8.191564 11.724180 14.757900 8.525141 10.069770 32 H 2.767124 2.330292 6.076762 3.305078 4.107621 33 H 3.270274 3.895954 7.443229 2.597011 2.072897 34 H 3.416086 2.314082 6.347150 3.356093 2.059650 35 H 4.385223 4.943757 6.933970 2.538189 5.198795 36 H 4.784489 3.887811 5.443675 3.110904 5.176054 37 H 3.821727 4.585052 7.064807 3.852008 5.940642 38 H 5.207868 4.606869 6.389995 0.977358 2.436844 39 H 6.469665 4.494334 4.497723 2.325243 3.851213 40 H 6.938362 2.570340 2.609920 5.841463 5.229211 41 H 8.360996 5.195092 2.599159 4.755767 5.453669 42 H 5.866382 3.475893 6.139637 4.881688 2.131596 43 H 2.446067 6.819541 11.113696 6.185811 6.699397 44 H 8.005363 6.397224 7.120127 4.610693 3.131567 45 H 4.432918 8.676879 12.666685 7.031676 7.907764 46 H 4.909958 7.485536 10.183943 4.052585 6.152560 47 H 6.775320 10.844864 14.532406 8.508132 9.612559 48 H 7.118627 9.940243 12.447197 6.291005 8.248403 6 7 8 9 10 6 N 0.000000 7 N 5.089764 0.000000 8 N 6.962303 2.254271 0.000000 9 N 7.613656 10.720092 12.707071 0.000000 10 C 3.236113 2.974499 4.501570 10.399932 0.000000 11 C 2.497268 4.452080 5.944638 10.054083 1.562109 12 C 3.588689 2.428991 3.609082 10.455312 1.547260 13 C 4.676351 3.424754 4.416831 11.842288 1.535094 14 C 3.025955 5.383633 7.030082 10.099353 2.553951 15 C 1.299056 4.887192 6.495510 8.873633 2.558866 16 C 5.525421 4.317840 4.703351 12.940520 2.577666 17 C 5.504852 3.703323 4.731741 12.237681 2.548779 18 C 1.377625 5.989779 7.754698 6.865810 4.444790 19 C 6.855857 5.240327 5.256024 14.237158 3.867889 20 C 6.839912 4.732894 5.278789 13.590713 3.844864 21 C 6.058800 2.198945 1.324499 12.298806 3.606748 22 C 2.315191 6.470880 7.940552 7.774517 4.816370 23 C 7.399911 5.388166 5.502554 14.509885 4.332982 24 C 2.454883 6.711298 8.606237 5.395748 5.557897 25 C 6.398724 1.323689 1.353553 11.755320 4.127486 26 C 3.746160 7.843382 9.620048 4.833160 6.829810 27 C 2.830905 6.581725 8.659793 4.833696 5.643383 28 C 4.880748 8.714221 10.557459 3.511202 7.934429 29 C 4.216564 7.593113 9.686649 3.511404 6.934827 30 C 5.074061 8.606700 10.592780 2.591969 7.985348 31 C 6.468611 9.742940 11.734392 1.163411 9.304336 32 H 3.329294 4.966595 6.102444 10.940508 2.143366 33 H 2.969599 2.734580 4.159821 9.483052 2.160987 34 H 4.073805 3.303558 3.919815 11.139333 2.194416 35 H 2.799437 5.293515 7.178721 9.319633 2.834081 36 H 4.064422 5.510555 6.986972 11.066628 2.768378 37 H 3.256813 6.387290 7.988640 10.134019 3.502403 38 H 3.793483 1.917584 4.052117 9.746473 1.934177 39 H 5.279788 3.545461 4.959679 11.539041 2.710647 40 H 7.586652 6.078348 5.814870 15.074832 4.730523 41 H 7.581827 5.306065 5.861906 14.000972 4.714302 42 H 6.412365 3.228129 2.153226 12.904725 4.016950 43 H 3.359316 7.332649 8.684130 7.746326 5.836287 44 H 7.099965 2.103223 2.150471 11.915406 4.961059 45 H 4.111233 8.212604 9.824504 5.633536 7.107036 46 H 2.449646 5.895650 8.055510 5.652301 4.884064 47 H 5.847288 9.635890 11.396619 3.494429 8.904205 48 H 4.844801 7.772510 9.929804 3.495001 7.274314 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070551 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814833 4.491105 17 C 3.574819 3.638273 1.397084 3.634970 4.922863 18 C 3.676253 4.457501 5.915106 4.280828 2.221027 19 C 4.438874 4.407601 2.451923 4.834520 5.829651 20 C 4.749214 4.804648 2.442783 4.687742 6.175915 21 C 4.910039 2.533988 3.634463 6.129084 5.439311 22 C 3.914219 4.586005 6.197347 4.757941 2.438770 23 C 5.074128 5.089101 2.797995 5.178459 6.532461 24 C 4.942932 5.584280 7.054908 5.333699 3.585189 25 C 5.644457 3.479007 4.239412 6.575181 6.147392 26 C 6.174396 6.688644 8.337760 6.626532 4.732203 27 C 5.224117 5.879805 7.088041 5.358388 4.123977 28 C 7.366481 7.826646 9.445933 7.698509 5.979959 29 C 6.587028 7.145030 8.358293 6.633207 5.509673 30 C 7.549175 8.031780 9.460647 7.706554 6.310351 31 C 8.923595 9.356340 10.761259 9.011713 7.720725 32 H 1.094141 2.814852 2.634800 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150203 2.577935 34 H 2.768170 1.089816 2.828858 4.236815 3.133912 35 H 2.167550 4.191156 3.542743 1.090972 2.748348 36 H 2.172171 4.239805 2.696161 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787453 3.751569 39 H 3.767040 3.870680 2.131130 3.654323 4.951821 40 H 5.147833 5.092879 3.427757 5.607728 6.468713 41 H 5.633868 5.711214 3.427796 5.397228 7.034108 42 H 5.103303 2.873507 3.943812 6.408259 5.626386 43 H 4.947948 5.465528 7.199441 5.796880 3.498536 44 H 6.490811 4.462057 5.036966 7.289592 6.982591 45 H 6.362581 6.833702 8.594224 6.948797 4.863917 46 H 4.571322 5.317871 6.258451 4.576907 3.717021 47 H 8.305935 8.710414 10.422283 8.681973 6.876317 48 H 7.049435 7.600259 8.617980 6.949407 6.139878 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648153 6.826299 0.000000 19 C 1.385344 2.783685 8.007249 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782368 4.309044 6.828275 4.544218 4.997714 22 C 6.662791 7.301172 1.373794 8.015702 8.567355 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925623 7.810050 1.470282 9.276377 9.178204 25 C 4.912534 4.341974 7.251138 5.585457 5.076438 26 C 9.127002 9.158043 2.511219 10.493987 10.524772 27 C 8.142658 7.608412 2.482821 9.441234 8.976455 28 C 10.326770 10.156552 3.780605 11.685643 11.535626 29 C 9.464186 8.777856 3.762843 10.745969 10.135724 30 C 10.483976 9.991994 4.273869 11.806138 11.364948 31 C 11.830743 11.211222 5.702409 13.138373 12.574320 32 H 2.737852 3.859108 4.307596 3.969868 4.826642 33 H 4.140044 4.492533 3.632644 5.471896 5.749118 34 H 2.893291 4.121992 4.799238 4.169380 5.116497 35 H 4.550605 3.846177 4.098475 5.568716 4.994158 36 H 3.347446 3.009944 5.347786 4.129447 3.849078 37 H 4.527762 4.636980 4.296854 5.489771 5.580046 38 H 4.022890 2.899623 4.939127 5.077610 4.220349 39 H 3.352806 1.084095 6.620287 3.867723 2.148173 40 H 2.152978 3.867071 8.657555 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715679 4.803225 7.103207 4.406088 5.371584 43 H 7.581587 8.340987 2.220599 8.923554 9.593706 44 H 5.798800 4.892124 7.953624 6.368395 5.533185 45 H 9.239624 9.540161 2.745860 10.611025 10.882777 46 H 7.393666 6.663127 2.671015 8.644883 8.016449 47 H 11.250684 11.179926 4.655730 12.619316 12.558675 48 H 9.812813 8.870150 4.630147 11.038665 10.193131 21 22 23 24 25 21 C 0.000000 22 C 6.876662 0.000000 23 C 5.078186 8.854900 0.000000 24 C 7.824594 2.538564 9.812297 0.000000 25 C 2.091044 7.662749 5.632867 7.947968 0.000000 26 C 8.829389 3.025450 11.106023 1.403794 9.023748 27 C 8.036855 3.778160 9.784878 1.403225 7.812200 28 C 9.876202 4.409444 12.213778 2.425971 9.857516 29 C 9.171653 4.960037 11.020391 2.426864 8.756713 30 C 10.036679 5.219097 12.180704 2.803779 9.740268 31 C 11.265879 6.624003 13.452533 4.232337 10.820516 32 H 4.950256 4.211220 4.844609 5.688424 6.038151 33 H 3.198083 3.824767 6.131997 4.665085 3.871317 34 H 2.646750 4.615214 5.107986 6.066484 4.137748 35 H 6.410845 4.871564 5.727244 4.901597 6.527969 36 H 6.153631 5.781592 4.315872 6.398566 6.582419 37 H 7.009737 4.634218 5.932766 5.355336 7.593267 38 H 3.677088 5.671041 5.124261 5.635894 3.138827 39 H 4.687617 7.285941 3.372894 7.435120 4.276389 40 H 5.058649 8.515410 2.162745 9.990322 6.336678 41 H 5.779243 9.439999 2.145544 9.850807 5.539166 42 H 1.081145 6.945191 5.176066 8.214214 3.150664 43 H 7.614919 1.080595 9.826307 2.948789 8.471271 44 H 3.136799 8.480342 6.223307 8.509482 1.081494 45 H 8.945844 2.727642 11.342275 2.165853 9.366154 46 H 7.472766 4.044676 8.889739 2.147374 7.147995 47 H 10.705026 5.068022 13.198556 3.408812 10.745026 48 H 9.528012 5.902218 11.180875 3.410001 8.893695 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141345 8.078519 7.520931 8.394569 33 H 5.708469 5.023744 6.822089 6.258330 7.064856 34 H 7.066137 6.560726 8.293998 7.866591 8.653641 35 H 6.255857 4.668993 7.193446 5.858940 7.028330 36 H 7.707177 6.350296 8.764364 7.592842 8.719454 37 H 6.542113 5.514593 7.633465 6.769560 7.737448 38 H 6.934655 5.331822 7.797831 6.407210 7.572431 39 H 8.812583 7.055124 9.703366 8.132247 9.405396 40 H 11.149431 10.262818 12.389806 11.594996 12.599704 41 H 11.223674 9.517506 12.161548 10.599221 11.882324 42 H 9.151807 8.583951 10.278368 9.774437 10.567589 43 H 2.916968 4.325221 4.253998 5.325393 5.300531 44 H 9.582630 8.226084 10.304305 9.050222 10.063746 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384805 3.251648 0.000000 34 H 10.016963 2.606217 1.778850 0.000000 35 H 8.269231 3.059450 4.266822 4.749618 0.000000 36 H 9.998135 2.496746 4.716833 4.526855 1.776020 37 H 9.044983 2.473781 4.854941 4.877592 1.774120 38 H 8.742505 4.034329 2.601248 3.460971 3.493049 39 H 10.555990 4.319700 4.530221 4.581098 3.546426 40 H 13.958615 4.494194 6.149632 4.650788 6.437656 41 H 13.028849 5.806658 6.602042 6.115929 5.556289 42 H 11.842584 4.914950 3.580114 2.546624 6.846559 43 H 6.634819 5.143026 4.667072 5.398037 5.927127 44 H 11.047509 6.969085 4.766396 5.189974 7.122486 45 H 4.580812 6.844862 5.865892 7.050695 6.737469 46 H 4.596481 5.573978 4.588169 6.089761 3.781762 47 H 2.676233 8.956400 7.684977 9.113136 8.222541 48 H 2.676185 8.049025 6.780353 8.413795 6.059067 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990474 4.822312 0.000000 39 H 3.172065 4.712609 2.411790 0.000000 40 H 4.930477 6.132240 6.056359 4.951074 0.000000 41 H 4.521865 6.288922 4.768182 2.498500 4.300606 42 H 6.420135 7.187041 4.508409 5.357725 4.702284 43 H 6.815460 5.592497 6.667493 8.347235 9.355084 44 H 7.266484 8.339001 3.662842 4.660630 7.154876 45 H 8.032683 6.783824 7.431909 9.306711 11.177772 46 H 5.499952 4.866921 4.470371 6.054645 9.518167 47 H 9.758745 8.563450 8.810117 10.753468 13.285554 48 H 7.825644 7.159796 6.524734 8.119440 11.945096 41 42 43 44 45 41 H 0.000000 42 H 6.242879 0.000000 43 H 10.485526 7.610384 0.000000 44 H 5.806686 4.167878 9.291133 0.000000 45 H 11.654249 9.146154 2.249351 10.006719 0.000000 46 H 8.509529 8.080206 4.798975 7.538738 4.298494 47 H 13.207001 11.060164 4.700285 11.197299 2.451451 48 H 10.551822 10.217293 6.348166 9.072631 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741424 0.0622864 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2523280479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2478. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3528 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2478. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3208 2889. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 A.U. after 2 cycles NFock= 2 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000560 -0.000003102 -0.000002121 2 9 0.000000280 -0.000002311 -0.000000830 3 9 -0.000000180 0.000001427 -0.000000247 4 8 -0.000000191 0.000001497 0.000000587 5 7 0.000000038 -0.000000996 0.000002843 6 7 0.000000199 -0.000000236 -0.000001533 7 7 -0.000000270 0.000000316 0.000003948 8 7 -0.000000161 -0.000000965 0.000005174 9 7 -0.000000248 0.000002420 -0.000000024 10 6 -0.000000045 0.000000125 0.000000079 11 6 0.000000055 -0.000000385 -0.000001733 12 6 0.000000045 -0.000001216 0.000001310 13 6 -0.000000093 0.000000391 0.000000041 14 6 -0.000000031 0.000001074 -0.000002871 15 6 0.000000062 -0.000001114 -0.000001512 16 6 0.000000088 -0.000000764 -0.000000399 17 6 -0.000000211 0.000002001 0.000000352 18 6 0.000000190 -0.000001233 -0.000001223 19 6 0.000000143 -0.000000463 -0.000000505 20 6 -0.000000328 0.000002358 0.000000238 21 6 0.000000256 -0.000002094 0.000003841 22 6 0.000000351 -0.000002825 -0.000001887 23 6 -0.000000101 0.000001106 -0.000000107 24 6 0.000000048 -0.000000461 -0.000001150 25 6 -0.000000132 0.000000256 0.000005056 26 6 0.000000314 -0.000001349 -0.000001242 27 6 -0.000000088 0.000001261 -0.000000840 28 6 0.000000135 -0.000000577 -0.000001164 29 6 -0.000000034 0.000001973 -0.000000359 30 6 -0.000000041 0.000001047 -0.000000565 31 6 -0.000000463 0.000001711 -0.000000139 32 1 0.000000248 -0.000001354 -0.000002123 33 1 0.000000141 -0.000001519 0.000001436 34 1 0.000000278 -0.000002519 0.000000873 35 1 -0.000000146 0.000002083 -0.000002451 36 1 -0.000000080 0.000001585 -0.000002906 37 1 0.000000066 0.000000723 -0.000004093 38 1 -0.000000249 0.000001516 0.000001822 39 1 -0.000000363 0.000002960 0.000000633 40 1 0.000000202 -0.000001439 -0.000000845 41 1 -0.000000443 0.000003586 0.000000514 42 1 0.000000206 -0.000003021 0.000003457 43 1 0.000000501 -0.000003809 -0.000002040 44 1 -0.000000373 0.000001204 0.000006084 45 1 0.000000354 -0.000002659 -0.000001562 46 1 -0.000000228 0.000001915 -0.000000654 47 1 0.000000147 -0.000001358 -0.000001063 48 1 -0.000000409 0.000003236 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000037 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 Trust test= 0.00D+00 RLast= 1.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-1.22576705D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.83621603D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 -0.00000 0.00000 -0.00000 -0.00000 3.23515 R3 2.55508 -0.00000 0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 0.00000 0.00000 0.00000 0.00000 2.53426 R5 2.65697 -0.00000 0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 -0.00000 0.00000 -0.00000 -0.00000 2.73982 R9 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 0.00000 0.00000 0.00000 0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 0.00000 0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 -0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 -0.00000 0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R32 2.59609 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R41 2.65171 0.00000 0.00000 0.00000 0.00000 2.65171 R42 2.04373 -0.00000 0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 -0.00000 0.00000 -0.00000 -0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 -0.00000 0.00000 0.00000 0.00000 2.61889 R46 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64954 -0.00000 0.00000 -0.00000 -0.00000 2.64954 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69958 -0.00000 0.00000 -0.00000 -0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86956 -0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90486 0.00000 0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 -0.00000 0.00000 0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 0.00000 0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 -0.00000 0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 0.00000 0.00000 0.00000 1.85446 A18 1.92018 -0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 0.00000 0.00000 0.00000 0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 -0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90527 -0.00000 0.00000 -0.00000 -0.00000 1.90526 A27 2.14809 0.00000 0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 0.00000 0.00000 0.00000 1.89931 A34 1.89615 0.00000 0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 -0.00000 0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 0.00000 0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 0.00000 0.00000 2.07776 A47 2.20549 0.00000 0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 -0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A54 1.92707 -0.00000 0.00000 0.00000 0.00000 1.92707 A55 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 -0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 0.00000 0.00000 0.00000 2.08616 A65 2.07161 -0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 0.00000 0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 -0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A72 2.11091 -0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 0.00000 0.00000 0.00000 2.07398 A74 2.09829 0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 0.00000 0.00000 0.00000 0.00000 2.09139 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09842 A77 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09963 -0.00000 0.00000 -0.00000 -0.00000 2.09963 A80 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A81 2.09193 0.00000 0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 -0.00000 0.00000 -0.00000 -0.00000 2.09624 A84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 0.00000 0.00000 0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 0.00000 0.00001 0.00001 3.14047 D5 -2.80481 0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 -0.00000 0.00000 0.00000 0.00000 -0.72555 D7 1.39687 0.00000 0.00000 0.00000 0.00000 1.39687 D8 3.11396 0.00000 0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 0.00000 -0.00000 -0.00000 1.10596 D12 -3.11945 -0.00000 0.00000 -0.00000 -0.00000 -3.11946 D13 2.12778 -0.00000 0.00000 -0.00001 -0.00001 2.12777 D14 -2.06823 -0.00000 0.00000 -0.00001 -0.00001 -2.06823 D15 -0.01046 -0.00000 0.00000 -0.00001 -0.00001 -0.01047 D16 -0.00372 0.00000 0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 0.00000 -0.00000 -0.00000 -3.12058 D22 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13712 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 -0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 -0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92454 -0.00000 0.00000 -0.00001 -0.00001 -0.92454 D31 1.24660 -0.00000 0.00000 -0.00001 -0.00001 1.24659 D32 -2.98885 -0.00000 0.00000 -0.00001 -0.00001 -2.98886 D33 -2.99464 -0.00000 0.00000 -0.00001 -0.00001 -2.99464 D34 -0.82350 -0.00000 0.00000 -0.00001 -0.00001 -0.82351 D35 1.22424 -0.00000 0.00000 -0.00001 -0.00001 1.22423 D36 1.17167 -0.00000 0.00000 -0.00001 -0.00001 1.17166 D37 -2.94038 -0.00000 0.00000 -0.00001 -0.00001 -2.94039 D38 -0.89264 -0.00000 0.00000 -0.00001 -0.00001 -0.89265 D39 1.15748 -0.00000 0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 0.00000 0.00000 -0.92715 D41 -3.02719 -0.00000 0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 -0.00000 0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 0.00000 0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 -0.00000 0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 -0.00000 0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 -0.00000 0.00000 -0.00000 -0.00000 -2.01310 D52 -0.98932 -0.00000 0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 -0.00000 0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06325 -0.00000 0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 0.00000 0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92719 -0.00000 0.00000 -0.00003 -0.00003 1.92716 D64 -1.24574 -0.00000 0.00000 -0.00002 -0.00002 -1.24577 D65 -2.17266 -0.00000 0.00000 -0.00003 -0.00003 -2.17268 D66 0.93760 -0.00000 0.00000 -0.00002 -0.00002 0.93757 D67 -0.11051 -0.00000 0.00000 -0.00003 -0.00003 -0.11054 D68 2.99974 -0.00000 0.00000 -0.00002 -0.00002 2.99972 D69 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 -0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 -0.00000 0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 -0.00000 3.13228 D84 -0.00788 0.00000 0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 -0.00001 -0.00001 3.13867 D87 -3.14054 0.00000 0.00000 0.00001 0.00001 -3.14053 D88 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12049 -0.00000 0.00000 -0.00005 -0.00005 -3.12055 D90 0.02142 -0.00000 0.00000 -0.00005 -0.00005 0.02136 D91 0.01999 -0.00000 0.00000 -0.00006 -0.00006 0.01993 D92 -3.12129 -0.00000 0.00000 -0.00006 -0.00006 -3.12135 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14086 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 0.00000 0.00000 -0.00215 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 0.00000 -0.00001 -0.00001 0.00198 D103 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 0.00000 -0.00001 -0.00001 -3.13992 D105 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D107 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13989 D112 -0.00100 -0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 0.00000 0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D122 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000342 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-7.227497D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751644 -1.713750 2.562432 2 9 0 -3.569253 -1.143981 1.731339 3 9 0 -7.010162 -1.112405 -1.439026 4 8 0 -0.873666 0.291294 -1.258001 5 7 0 -2.131488 2.040655 0.731715 6 7 0 1.550477 -1.017440 0.229469 7 7 0 -1.824213 2.743517 -0.380931 8 7 0 -3.485775 3.761311 0.752669 9 7 0 8.661955 0.927488 -1.671031 10 6 0 -1.561458 -0.209428 -0.138593 11 6 0 -0.886581 -1.561861 0.255935 12 6 0 -1.438715 0.801553 1.026252 13 6 0 -3.038260 -0.457410 -0.476344 14 6 0 -0.805183 -2.513024 -0.941187 15 6 0 0.478587 -1.382880 0.865906 16 6 0 -3.968997 -0.908073 0.461419 17 6 0 -3.519360 -0.241653 -1.770113 18 6 0 2.652349 -0.968141 1.054877 19 6 0 -5.304109 -1.135626 0.170090 20 6 0 -4.850922 -0.455903 -2.113856 21 6 0 -3.122994 2.659215 1.391474 22 6 0 2.404351 -1.315381 2.360722 23 6 0 -5.722292 -0.899869 -1.131311 24 6 0 3.949172 -0.565483 0.491099 25 6 0 -2.666671 3.762968 -0.324907 26 6 0 5.113456 -0.519650 1.274030 27 6 0 4.035005 -0.215468 -0.865059 28 6 0 6.325595 -0.136959 0.724154 29 6 0 5.242192 0.168838 -1.426854 30 6 0 6.397487 0.210504 -0.633524 31 6 0 7.645535 0.605660 -1.205368 32 1 0 -1.526736 -2.011914 1.020656 33 1 0 -0.380813 1.026761 1.183442 34 1 0 -1.859979 0.400823 1.948017 35 1 0 -0.152244 -2.099634 -1.711251 36 1 0 -1.796749 -2.677379 -1.370576 37 1 0 -0.403601 -3.479036 -0.624251 38 1 0 -1.072808 1.246483 -1.314426 39 1 0 -2.815682 0.097166 -2.521979 40 1 0 -5.988982 -1.484046 0.933896 41 1 0 -5.210738 -0.284913 -3.122166 42 1 0 -3.536329 2.282125 2.316586 43 1 0 3.087458 -1.360480 3.196794 44 1 0 -2.681063 4.529547 -1.087651 45 1 0 5.079862 -0.785859 2.325190 46 1 0 3.137101 -0.249229 -1.471486 47 1 0 7.218667 -0.105696 1.339033 48 1 0 5.296528 0.437480 -2.476527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436835 0.000000 3 F 8.753223 4.678896 0.000000 4 O 4.610589 4.273448 6.297597 0.000000 5 N 5.075385 3.634326 6.201239 2.932806 0.000000 6 N 2.562361 5.336971 8.722238 3.130786 4.812594 7 N 5.930063 4.755995 6.548417 2.772398 1.351449 8 N 7.155924 5.002665 6.401402 4.786118 2.189792 9 N 9.352613 12.863498 15.806019 9.565742 11.113539 10 C 3.861212 2.898496 5.674052 1.406006 2.478960 11 C 2.833157 3.090011 6.369705 2.392979 3.841130 12 C 3.672093 2.970092 6.386067 2.407791 1.449849 13 C 5.017561 2.372172 4.139056 2.420126 2.919242 14 C 3.916362 4.081270 6.380544 2.822988 5.029283 15 C 1.749924 4.146210 7.840104 3.023644 4.307098 16 C 5.229515 1.352089 3.591953 3.738444 3.484895 17 C 6.259352 3.616193 3.612967 2.746996 3.659817 18 C 2.537978 6.260739 9.980204 4.400950 5.660599 19 C 6.536794 2.333944 2.345295 4.868713 4.524346 20 C 7.405308 4.111162 2.355570 4.136345 4.661051 21 C 5.958757 3.844341 6.111213 4.205502 1.342007 22 C 1.711966 6.009114 10.154425 5.140229 5.872859 23 C 7.497865 3.590255 1.341071 4.994406 5.001142 24 C 3.979085 7.641962 11.141432 5.201267 6.619991 25 C 7.072201 5.396384 6.623930 4.017220 2.090271 26 C 4.702261 8.717131 12.437610 6.550911 7.703148 27 C 4.977248 8.088767 11.096380 4.950380 6.757619 28 C 6.077373 9.996826 13.545230 7.479418 8.732944 29 C 6.294724 9.451944 12.319168 6.119414 7.907862 30 C 6.767010 10.332624 13.496814 7.298367 8.829312 31 C 8.191563 11.724205 14.757906 8.525162 10.069840 32 H 2.767127 2.330291 6.076768 3.305078 4.107618 33 H 3.270240 3.895955 7.443228 2.597010 2.072897 34 H 3.416064 2.314085 6.347150 3.356093 2.059650 35 H 4.385235 4.943749 6.933958 2.538192 5.198796 36 H 4.784499 3.887796 5.443667 3.110912 5.176053 37 H 3.821750 4.585045 7.064803 3.852010 5.940642 38 H 5.207843 4.606870 6.389996 0.977358 2.436844 39 H 6.469657 4.494334 4.497723 2.325243 3.851208 40 H 6.938367 2.570340 2.609920 5.841463 5.229211 41 H 8.360994 5.195092 2.599159 4.755767 5.453664 42 H 5.866359 3.475889 6.139624 4.881686 2.131596 43 H 2.446067 6.819548 11.113699 6.185795 6.699383 44 H 8.005332 6.397227 7.120125 4.610694 3.131567 45 H 4.432915 8.676872 12.666675 7.031644 7.907713 46 H 4.909961 7.485577 10.183961 4.052652 6.152698 47 H 6.775318 10.844868 14.532400 8.508116 9.612547 48 H 7.118628 9.940284 12.447216 6.291063 8.248540 6 7 8 9 10 6 N 0.000000 7 N 5.089786 0.000000 8 N 6.962329 2.254271 0.000000 9 N 7.613657 10.720170 12.707172 0.000000 10 C 3.236123 2.974500 4.501568 10.399958 0.000000 11 C 2.497268 4.452082 5.944637 10.054084 1.562110 12 C 3.588714 2.428991 3.609082 10.455369 1.547260 13 C 4.676357 3.424755 4.416826 11.842308 1.535094 14 C 3.025945 5.383636 7.030079 10.099332 2.553951 15 C 1.299056 4.887192 6.495513 8.873633 2.558866 16 C 5.525428 4.317842 4.703347 12.940541 2.577666 17 C 5.504854 3.703322 4.731731 12.237693 2.548779 18 C 1.377625 5.989788 7.754715 6.865810 4.444793 19 C 6.855862 5.240329 5.256018 14.237174 3.867888 20 C 6.839912 4.732894 5.278777 13.590721 3.844864 21 C 6.058827 2.198944 1.324499 12.298896 3.606745 22 C 2.315191 6.470863 7.940543 7.774516 4.816363 23 C 7.399913 5.388167 5.502544 14.509896 4.332982 24 C 2.454884 6.711326 8.606277 5.395748 5.557907 25 C 6.398747 1.323689 1.353553 11.755414 4.127485 26 C 3.746161 7.843367 9.620042 4.833160 6.829804 27 C 2.830906 6.581824 8.659904 4.833695 5.643420 28 C 4.880749 8.714226 10.557476 3.511202 7.934431 29 C 4.216565 7.593221 9.686773 3.511403 6.934865 30 C 5.074063 8.606760 10.592857 2.591969 7.985369 31 C 6.468612 9.743011 11.734483 1.163411 9.304359 32 H 3.329293 4.966595 6.102440 10.940507 2.143366 33 H 2.969630 2.734578 4.159822 9.483118 2.160987 34 H 4.073829 3.303558 3.919815 11.139389 2.194416 35 H 2.799428 5.293519 7.178719 9.319613 2.834081 36 H 4.064414 5.510560 6.986967 11.066609 2.768379 37 H 3.256795 6.387293 7.988637 10.133978 3.502404 38 H 3.793493 1.917585 4.052117 9.746514 1.934177 39 H 5.279788 3.545459 4.959668 11.539052 2.710647 40 H 7.586658 6.078351 5.814865 15.074850 4.730523 41 H 7.581826 5.306064 5.861892 14.000976 4.714302 42 H 6.412393 3.228129 2.153226 12.904816 4.016946 43 H 3.359316 7.332627 8.684116 7.746324 5.836279 44 H 7.099986 2.103223 2.150471 11.915504 4.961059 45 H 4.111233 8.212542 9.824445 5.633536 7.107014 46 H 2.449648 5.895801 8.055667 5.652300 4.884122 47 H 5.847289 9.635869 11.396606 3.494429 8.904198 48 H 4.844802 7.772663 9.929975 3.495001 7.274366 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.527007 2.530084 0.000000 14 C 1.531156 3.906226 3.070547 0.000000 15 C 1.505916 2.910928 3.876382 2.488147 0.000000 16 C 3.157681 3.105509 1.395984 3.814826 4.491108 17 C 3.574820 3.638271 1.397084 3.634969 4.922862 18 C 3.676253 4.457515 5.915109 4.280825 2.221027 19 C 4.438874 4.407601 2.451923 4.834511 5.829654 20 C 4.749216 4.804646 2.442783 4.687740 6.175915 21 C 4.910038 2.533987 3.634457 6.129080 5.439314 22 C 3.914220 4.585998 6.197344 4.757947 2.438770 23 C 5.074129 5.089101 2.797995 5.178453 6.532463 24 C 4.942932 5.584309 7.054915 5.333690 3.585189 25 C 5.644457 3.479006 4.239411 6.575182 6.147392 26 C 6.174396 6.688641 8.337755 6.626539 4.732203 27 C 5.224118 5.879880 7.088068 5.358355 4.123978 28 C 7.366482 7.826658 9.445934 7.698509 5.979960 29 C 6.587029 7.145108 8.358321 6.633174 5.509674 30 C 7.549176 8.031828 9.460662 7.706537 6.310352 31 C 8.923596 9.356393 10.761276 9.011693 7.720726 32 H 1.094141 2.814849 2.634805 2.149553 2.107356 33 H 2.795896 1.092971 3.466941 4.150207 2.577939 34 H 2.768171 1.089816 2.828858 4.236815 3.133919 35 H 2.167550 4.191159 3.542736 1.090972 2.748349 36 H 2.172170 4.239804 2.696157 1.092973 3.443070 37 H 2.164153 4.703090 4.011673 1.093112 2.718950 38 H 3.222966 2.410524 2.732880 3.787457 3.751563 39 H 3.767043 3.870678 2.131130 3.654327 4.951819 40 H 5.147832 5.092879 3.427757 5.607718 6.468717 41 H 5.633870 5.711212 3.427796 5.397227 7.034107 42 H 5.103300 2.873507 3.943804 6.408253 5.626392 43 H 4.947948 5.465517 7.199438 5.796887 3.498536 44 H 6.490812 4.462057 5.036966 7.289594 6.982590 45 H 6.362582 6.833664 8.594206 6.948818 4.863916 46 H 4.571324 5.317981 6.258492 4.576853 3.717024 47 H 8.305936 8.710407 10.422277 8.681981 6.876317 48 H 7.049437 7.600362 8.618019 6.949361 6.139880 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648160 6.826297 0.000000 19 C 1.385344 2.783685 8.007254 0.000000 20 C 2.759400 1.391805 8.161025 2.425656 0.000000 21 C 3.782362 4.309034 6.828294 4.544212 4.997703 22 C 6.662794 7.301167 1.373794 8.015706 8.567353 23 C 2.368734 2.386258 8.655558 1.387120 1.386285 24 C 7.925633 7.810052 1.470282 9.276385 9.178205 25 C 4.912533 4.341969 7.251149 5.585456 5.076432 26 C 9.127002 9.158034 2.511219 10.493988 10.524764 27 C 8.142683 7.608431 2.482822 9.441253 8.976469 28 C 10.326775 10.156547 3.780605 11.685647 11.535621 29 C 9.464213 8.777876 3.762844 10.745991 10.135740 30 C 10.483993 9.992003 4.273870 11.806151 11.364954 31 C 11.830762 11.211233 5.702408 13.138388 12.574327 32 H 2.737855 3.859114 4.307596 3.969873 4.826649 33 H 4.140044 4.492532 3.632662 5.471896 5.749117 34 H 2.893292 4.121991 4.799256 4.169380 5.116496 35 H 4.550596 3.846170 4.098473 5.568704 4.994148 36 H 3.347434 3.009946 5.347783 4.129435 3.849077 37 H 4.527757 4.636981 4.296847 5.489765 5.580046 38 H 4.022891 2.899623 4.939125 5.077612 4.220350 39 H 3.352806 1.084095 6.620283 3.867723 2.148173 40 H 2.152978 3.867071 8.657563 1.083442 3.411898 41 H 3.843479 2.165798 8.929872 3.401673 1.084156 42 H 3.715671 4.803213 7.103230 4.406077 5.371570 43 H 7.581590 8.340982 2.220599 8.923559 9.593703 44 H 5.798802 4.892121 7.953633 6.368395 5.533181 45 H 9.239613 9.540141 2.745860 10.611016 10.882760 46 H 7.393702 6.663160 2.671017 8.644911 8.016474 47 H 11.250682 11.179915 4.655730 12.619315 12.558665 48 H 9.812849 8.870182 4.630148 11.038693 10.193155 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078176 8.854901 0.000000 24 C 7.824633 2.538564 9.812300 0.000000 25 C 2.091044 7.662734 5.632864 7.948002 0.000000 26 C 8.829387 3.025448 11.106019 1.403795 9.023734 27 C 8.036958 3.778161 9.784893 1.403225 7.812309 28 C 9.876221 4.409442 12.213777 2.425971 9.857525 29 C 9.171765 4.960038 11.020407 2.426864 8.756835 30 C 10.036751 5.219096 12.180712 2.803780 9.740339 31 C 11.265962 6.624002 13.452542 4.232337 10.820600 32 H 4.950252 4.211221 4.844615 5.688423 6.038150 33 H 3.198084 3.824756 6.131997 4.665121 3.871316 34 H 2.646750 4.615213 5.107986 6.066514 4.137748 35 H 6.410842 4.871570 5.727233 4.901589 6.527970 36 H 6.153624 5.781597 4.315863 6.398558 6.582420 37 H 7.009734 4.634227 5.932763 5.355318 7.593267 38 H 3.677087 5.671023 5.124262 5.635905 3.138828 39 H 4.687607 7.285932 3.372894 7.435119 4.276382 40 H 5.058644 8.515417 2.162745 9.990332 6.336678 41 H 5.779231 9.439995 2.145544 9.850805 5.539159 42 H 1.081145 6.945191 5.176052 8.214256 3.150664 43 H 7.614909 1.080595 9.826309 2.948789 8.471251 44 H 3.136799 8.480324 6.223305 8.509513 1.081494 45 H 8.945793 2.727639 11.342263 2.165853 9.366089 46 H 7.472909 4.044678 8.889763 2.147375 7.148155 47 H 10.705019 5.068019 13.198550 3.408811 10.745006 48 H 9.528163 5.902219 11.180899 3.410001 8.893867 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403278 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141343 8.078519 7.520929 8.394568 33 H 5.708466 5.023836 6.822103 6.258423 7.064913 34 H 7.066139 6.560796 8.294014 7.866664 8.653688 35 H 6.255865 4.668958 7.193447 5.858906 7.028314 36 H 7.707183 6.350268 8.764365 7.592813 8.719439 37 H 6.542122 5.514534 7.633463 6.769500 7.737415 38 H 6.934637 5.331884 7.797826 6.407276 7.572463 39 H 8.812570 7.055143 9.703357 8.132267 9.405403 40 H 11.149434 10.262837 12.389812 11.595017 12.599719 41 H 11.223664 9.517516 12.161540 10.599232 11.882326 42 H 9.151811 8.584051 10.278392 9.774546 10.567661 43 H 2.916965 4.325222 4.253996 5.325393 5.300530 44 H 9.582612 8.226195 10.304310 9.050349 10.063819 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872975 2.146667 3.397595 47 H 2.146508 3.873729 1.084726 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794765 0.000000 33 H 8.384867 3.251644 0.000000 34 H 10.017015 2.606213 1.778850 0.000000 35 H 8.269213 3.059451 4.266830 4.749619 0.000000 36 H 9.998118 2.496745 4.716836 4.526851 1.776020 37 H 9.044945 2.473781 4.854944 4.877591 1.774119 38 H 8.742543 4.034329 2.601246 3.460970 3.493051 39 H 10.555998 4.319706 4.530219 4.581097 3.546422 40 H 13.958631 4.494197 6.149633 4.650789 6.437644 41 H 13.028852 5.806666 6.602040 6.115928 5.556281 42 H 11.842668 4.914944 3.580117 2.546624 6.846555 43 H 6.634817 5.143028 4.667056 5.398033 5.927134 44 H 11.047596 6.969085 4.766395 5.189974 7.122488 45 H 4.580812 6.844864 5.865846 7.050664 6.737492 46 H 4.596481 5.573976 4.588301 6.089858 3.781702 47 H 2.676232 8.956400 7.684970 9.113135 8.222551 48 H 2.676184 8.049022 6.780474 8.413889 6.059019 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990481 4.822314 0.000000 39 H 3.172074 4.712613 2.411789 0.000000 40 H 4.930461 6.132233 6.056361 4.951074 0.000000 41 H 4.521867 6.288924 4.768182 2.498500 4.300607 42 H 6.420123 7.187035 4.508407 5.357714 4.702274 43 H 6.815465 5.592509 6.667472 8.347225 9.355092 44 H 7.266487 8.339003 3.662843 4.660625 7.154877 45 H 8.032703 6.783861 7.431862 9.306686 11.177767 46 H 5.499906 4.866830 4.470476 6.054680 9.518194 47 H 9.758753 8.563462 8.810096 10.753452 13.285555 48 H 7.825603 7.159714 6.524830 8.119473 11.945124 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485521 7.610381 0.000000 44 H 5.806680 4.167879 9.291110 0.000000 45 H 11.654231 9.146112 2.249346 10.006648 0.000000 46 H 8.509549 8.080341 4.798977 7.538903 4.298494 47 H 13.206988 11.060164 4.700281 11.197274 2.451451 48 H 10.551841 10.217437 6.348167 9.072814 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478871 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741431 0.0622860 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2515338189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2419 920. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1449 725. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000288 -0.000003148 -0.000002122 2 9 0.000000322 -0.000002306 -0.000000732 3 9 -0.000000176 0.000001428 -0.000000216 4 8 -0.000000213 0.000001455 0.000000604 5 7 0.000000050 -0.000000990 0.000002905 6 7 -0.000000045 -0.000000252 -0.000001191 7 7 -0.000000148 0.000000354 0.000003629 8 7 -0.000000031 -0.000001146 0.000005249 9 7 -0.000000307 0.000002419 0.000000005 10 6 0.000000035 -0.000000018 0.000000107 11 6 0.000000143 -0.000000338 -0.000001588 12 6 0.000000153 -0.000001421 0.000001319 13 6 -0.000000030 0.000000477 -0.000000138 14 6 -0.000000019 0.000001104 -0.000002843 15 6 0.000000326 -0.000001057 -0.000001738 16 6 0.000000169 -0.000000774 -0.000000387 17 6 -0.000000252 0.000001979 0.000000359 18 6 0.000000193 -0.000001142 -0.000001739 19 6 0.000000013 -0.000000482 -0.000000468 20 6 -0.000000261 0.000002353 0.000000284 21 6 -0.000000014 -0.000001760 0.000003898 22 6 0.000000451 -0.000002843 -0.000001813 23 6 -0.000000123 0.000001149 -0.000000284 24 6 0.000000178 -0.000000441 -0.000001150 25 6 -0.000000233 0.000000227 0.000005224 26 6 0.000000072 -0.000001388 -0.000001299 27 6 -0.000000160 0.000001178 -0.000000650 28 6 0.000000066 -0.000000728 -0.000000720 29 6 -0.000000470 0.000001948 -0.000000534 30 6 -0.000000132 0.000001038 -0.000000556 31 6 0.000000079 0.000001878 -0.000000369 32 1 0.000000234 -0.000001346 -0.000002160 33 1 0.000000087 -0.000001470 0.000001434 34 1 0.000000250 -0.000002492 0.000000890 35 1 -0.000000166 0.000002062 -0.000002435 36 1 -0.000000081 0.000001575 -0.000002918 37 1 0.000000055 0.000000734 -0.000004109 38 1 -0.000000241 0.000001574 0.000001779 39 1 -0.000000394 0.000002926 0.000000664 40 1 0.000000182 -0.000001442 -0.000000820 41 1 -0.000000441 0.000003574 0.000000540 42 1 0.000000242 -0.000003024 0.000003433 43 1 0.000000569 -0.000003836 -0.000001948 44 1 -0.000000355 0.000001186 0.000006058 45 1 0.000000404 -0.000002650 -0.000001629 46 1 -0.000000173 0.000001941 -0.000000617 47 1 0.000000261 -0.000001344 -0.000001055 48 1 -0.000000359 0.000003280 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006058 RMS 0.000001644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000046 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= 5.46D-12 DEPred=-7.23D-12 R=-7.55D-01 Trust test=-7.55D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-2.80156322D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27953 0.72047 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 -0.00000 0.00000 -0.00000 3.30688 R2 3.23515 0.00000 0.00000 -0.00000 0.00000 3.23515 R3 2.55508 0.00000 0.00000 -0.00000 0.00000 2.55508 R4 2.53426 0.00000 -0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 0.00000 -0.00000 0.00000 2.65697 R6 1.84694 0.00000 0.00000 -0.00000 0.00000 1.84694 R7 2.55387 0.00000 0.00000 -0.00000 0.00000 2.55387 R8 2.73982 0.00000 0.00000 -0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 -0.00000 0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 -0.00000 0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 -0.00000 -0.00000 0.00000 -0.00000 2.50294 R14 2.55784 -0.00000 -0.00000 0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 0.00000 0.00000 2.19853 R16 2.95196 -0.00000 -0.00000 0.00000 -0.00000 2.95196 R17 2.92390 0.00000 0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 0.00000 -0.00000 2.84577 R21 2.06763 -0.00000 -0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 0.00000 0.00000 -0.00000 0.00000 2.05945 R24 2.63803 0.00000 0.00000 -0.00000 0.00000 2.63803 R25 2.64011 -0.00000 -0.00000 0.00000 -0.00000 2.64011 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06568 -0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 -0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 0.00000 0.00000 2.63013 R31 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59609 0.00000 0.00000 -0.00000 0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 0.00000 -0.00000 2.77843 R34 2.62128 0.00000 0.00000 0.00000 0.00000 2.62128 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65279 -0.00000 -0.00000 0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 -0.00000 0.00000 -0.00000 2.65171 R42 2.04373 0.00000 0.00000 -0.00000 0.00000 2.04373 R43 2.61718 0.00000 0.00000 -0.00000 0.00000 2.61718 R44 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R45 2.61889 -0.00000 -0.00000 0.00000 -0.00000 2.61889 R46 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R47 2.65181 0.00000 0.00000 -0.00000 0.00000 2.65181 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64954 0.00000 0.00000 -0.00000 0.00000 2.64954 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69958 0.00000 0.00000 -0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86957 0.00000 -0.00000 0.00000 -0.00000 1.86957 A3 2.09797 -0.00000 -0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 -0.00000 0.00000 -0.00000 1.91030 A5 2.27454 0.00000 0.00000 -0.00000 0.00000 2.27454 A6 1.95681 0.00000 0.00000 -0.00000 0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 0.00000 0.00000 1.79363 A8 1.79182 0.00000 0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90486 -0.00000 0.00000 -0.00000 0.00000 1.90486 A11 1.93153 0.00000 -0.00000 0.00000 -0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 -0.00000 1.91908 A13 1.90851 -0.00000 -0.00000 0.00000 -0.00000 1.90851 A14 1.92571 -0.00000 0.00000 -0.00000 0.00000 1.92571 A15 1.94263 -0.00000 -0.00000 0.00000 -0.00000 1.94263 A16 1.97257 0.00000 0.00000 -0.00000 0.00000 1.97257 A17 1.85446 0.00000 -0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 -0.00000 -0.00000 -0.00000 1.92018 A19 1.89867 0.00000 -0.00000 0.00000 -0.00000 1.89867 A20 1.87149 -0.00000 -0.00000 0.00000 -0.00000 1.87149 A21 1.94720 -0.00000 0.00000 -0.00000 0.00000 1.94720 A22 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 0.00000 0.00000 1.87693 A24 1.89620 -0.00000 -0.00000 0.00000 -0.00000 1.89620 A25 1.94532 0.00000 -0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 -0.00000 0.00000 -0.00000 0.00000 1.90526 A27 2.14809 -0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 0.00000 -0.00000 -0.00000 2.10608 A29 2.02901 0.00000 -0.00000 0.00000 -0.00000 2.02901 A30 1.92655 0.00000 -0.00000 0.00000 -0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A33 1.89931 -0.00000 -0.00000 0.00000 0.00000 1.89931 A34 1.89615 -0.00000 0.00000 -0.00000 0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 0.00000 -0.00000 1.89052 A36 1.98167 0.00000 0.00000 -0.00000 0.00000 1.98167 A37 2.10793 -0.00000 -0.00000 0.00000 -0.00000 2.10793 A38 2.19322 0.00000 0.00000 -0.00000 0.00000 2.19322 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 0.00000 0.00000 -0.00000 0.00000 2.04180 A41 2.15833 -0.00000 -0.00000 0.00000 -0.00000 2.15833 A42 2.13459 0.00000 0.00000 -0.00000 0.00000 2.13459 A43 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 A44 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07776 0.00000 -0.00000 -0.00000 -0.00000 2.07776 A47 2.20549 -0.00000 0.00000 0.00000 0.00000 2.20549 A48 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A49 2.11038 0.00000 0.00000 0.00000 0.00000 2.11038 A50 2.12410 0.00000 -0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 0.00000 0.00000 2.09564 A54 1.92707 -0.00000 -0.00000 0.00000 0.00000 1.92707 A55 2.14405 0.00000 -0.00000 0.00000 0.00000 2.14405 A56 2.21205 0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 -0.00000 -0.00000 0.00000 -0.00000 1.92312 A58 2.10529 0.00000 0.00000 0.00000 0.00000 2.10529 A59 2.25477 0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 -0.00000 -0.00000 0.00000 -0.00000 2.06901 A61 2.08490 0.00000 0.00000 -0.00000 0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 0.00000 2.12541 A64 2.08616 -0.00000 -0.00000 0.00000 -0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 0.00000 2.07161 A66 2.00193 0.00000 0.00000 -0.00000 0.00000 2.00193 A67 2.12295 -0.00000 -0.00000 0.00000 -0.00000 2.12295 A68 2.15830 -0.00000 0.00000 -0.00000 0.00000 2.15830 A69 2.11003 0.00000 -0.00000 -0.00000 -0.00000 2.11003 A70 2.10215 0.00000 0.00000 -0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 -0.00000 -0.00000 2.11091 A73 2.07398 -0.00000 -0.00000 0.00000 -0.00000 2.07398 A74 2.09829 -0.00000 0.00000 0.00000 0.00000 2.09829 A75 2.09139 -0.00000 -0.00000 0.00000 -0.00000 2.09139 A76 2.09842 0.00000 0.00000 -0.00000 0.00000 2.09843 A77 2.09337 -0.00000 -0.00000 0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 0.00000 -0.00000 0.00000 2.09963 A80 2.09306 -0.00000 -0.00000 0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 0.00000 0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 -0.00000 2.09501 A83 2.09624 0.00000 0.00000 -0.00000 0.00000 2.09624 A84 3.14156 0.00000 -0.00000 0.00000 -0.00000 3.14156 A85 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 -0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 0.00000 -0.00000 0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 -0.00000 0.00000 -0.00000 -2.80481 D6 -0.72555 0.00000 -0.00000 0.00000 -0.00000 -0.72555 D7 1.39687 0.00000 -0.00000 0.00000 0.00000 1.39688 D8 3.11396 0.00000 0.00000 -0.00000 0.00000 3.11396 D9 -0.00127 0.00000 -0.00000 0.00000 -0.00000 -0.00127 D10 -0.98121 0.00000 0.00000 -0.00000 0.00000 -0.98121 D11 1.10596 0.00000 0.00000 -0.00000 0.00000 1.10597 D12 -3.11946 0.00000 0.00000 -0.00000 0.00000 -3.11946 D13 2.12777 0.00000 0.00000 -0.00000 0.00000 2.12778 D14 -2.06823 0.00000 0.00000 -0.00000 0.00000 -2.06823 D15 -0.01047 0.00000 0.00000 -0.00000 0.00000 -0.01047 D16 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 0.00000 -0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 -0.00000 0.00000 -0.00000 -3.11543 D19 0.03300 0.00000 -0.00000 0.00000 -0.00000 0.03300 D20 -0.00835 0.00000 0.00000 -0.00000 0.00000 -0.00835 D21 -3.12058 0.00000 0.00000 -0.00000 0.00000 -3.12057 D22 0.00547 0.00000 -0.00000 0.00000 -0.00000 0.00547 D23 -3.13712 0.00000 0.00000 -0.00000 0.00000 -3.13711 D24 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D25 -3.14028 0.00000 0.00000 -0.00000 0.00000 -3.14028 D26 0.00682 0.00000 -0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13822 -0.00000 -0.00000 0.00000 -0.00000 3.13822 D30 -0.92454 0.00000 0.00001 -0.00000 0.00000 -0.92454 D31 1.24659 0.00000 0.00001 -0.00000 0.00000 1.24659 D32 -2.98886 0.00000 0.00001 -0.00000 0.00000 -2.98885 D33 -2.99464 0.00000 0.00001 -0.00000 0.00000 -2.99464 D34 -0.82351 0.00000 0.00001 -0.00000 0.00000 -0.82351 D35 1.22423 0.00000 0.00001 -0.00000 0.00000 1.22423 D36 1.17166 0.00000 0.00001 -0.00000 0.00000 1.17167 D37 -2.94039 0.00000 0.00001 -0.00000 0.00000 -2.94039 D38 -0.89265 0.00000 0.00001 -0.00000 0.00000 -0.89265 D39 1.15748 -0.00000 -0.00000 -0.00000 -0.00000 1.15748 D40 -0.92715 0.00000 -0.00000 -0.00000 -0.00000 -0.92716 D41 -3.02719 0.00000 -0.00000 -0.00000 -0.00000 -3.02719 D42 -3.07503 -0.00000 -0.00000 -0.00000 -0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 -0.00000 -0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 -0.00000 -0.00000 -0.97651 D45 -0.96848 -0.00000 -0.00000 -0.00000 -0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 -0.00000 -0.00000 -3.05311 D47 1.13004 0.00000 -0.00000 -0.00000 -0.00000 1.13004 D48 -3.09943 0.00000 0.00000 -0.00000 0.00000 -3.09943 D49 0.04713 0.00000 0.00000 -0.00000 0.00000 0.04713 D50 1.12353 0.00000 0.00000 -0.00000 0.00000 1.12353 D51 -2.01310 0.00000 0.00000 -0.00000 0.00000 -2.01309 D52 -0.98933 -0.00000 0.00000 -0.00000 0.00000 -0.98933 D53 2.15723 -0.00000 0.00000 -0.00000 0.00000 2.15723 D54 1.12785 0.00000 0.00000 -0.00000 0.00000 1.12785 D55 -0.97541 0.00000 0.00000 -0.00000 0.00000 -0.97541 D56 -3.06325 0.00000 0.00000 -0.00000 0.00000 -3.06325 D57 -1.07253 -0.00000 0.00000 -0.00000 0.00000 -1.07253 D58 3.10739 -0.00000 0.00000 -0.00000 0.00000 3.10739 D59 1.01956 -0.00000 0.00000 -0.00000 0.00000 1.01956 D60 -3.11782 0.00000 0.00000 -0.00000 0.00000 -3.11782 D61 1.06210 0.00000 0.00000 -0.00000 0.00000 1.06210 D62 -1.02574 0.00000 0.00000 -0.00000 0.00000 -1.02574 D63 1.92716 0.00000 0.00002 -0.00000 0.00002 1.92718 D64 -1.24577 0.00000 0.00002 -0.00000 0.00001 -1.24575 D65 -2.17268 0.00000 0.00002 -0.00000 0.00002 -2.17267 D66 0.93757 0.00000 0.00002 -0.00000 0.00001 0.93759 D67 -0.11054 0.00000 0.00002 -0.00000 0.00002 -0.11052 D68 2.99972 0.00000 0.00002 -0.00000 0.00001 2.99973 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 0.00000 0.00000 3.14141 D71 3.13560 0.00000 -0.00000 0.00000 -0.00000 3.13560 D72 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 0.00000 -0.00000 0.00000 -0.00000 0.00792 D75 0.00425 0.00000 0.00000 -0.00000 0.00000 0.00425 D76 -3.12904 0.00000 0.00000 -0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 0.00000 -0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 0.00000 -0.00000 0.00000 0.00314 D79 0.00210 0.00000 0.00000 -0.00000 0.00000 0.00210 D80 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 -0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 -0.00000 0.00000 -0.00000 0.00000 3.13228 D84 -0.00788 -0.00000 0.00000 -0.00000 0.00000 -0.00788 D85 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 0.00000 0.00000 0.00001 3.13867 D87 -3.14053 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D88 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12055 0.00000 0.00004 0.00000 0.00004 -3.12051 D90 0.02136 0.00000 0.00004 0.00000 0.00004 0.02141 D91 0.01993 0.00000 0.00004 0.00000 0.00005 0.01997 D92 -3.12135 0.00000 0.00004 0.00000 0.00005 -3.12130 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D96 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00215 -0.00000 -0.00000 0.00000 -0.00000 -0.00216 D100 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D102 0.00198 0.00000 0.00001 -0.00000 0.00001 0.00199 D103 0.00026 0.00000 0.00000 -0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00001 0.00000 0.00001 -3.13992 D105 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D106 0.00064 -0.00000 -0.00000 0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 -0.00000 0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 -0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13989 0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 -0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 -0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14104 0.00000 -0.00000 0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D122 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 -0.00000 0.00000 3.14133 D124 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.747904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751644 -1.713772 2.562433 2 9 0 -3.569251 -1.143963 1.731349 3 9 0 -7.010167 -1.112400 -1.439009 4 8 0 -0.873665 0.291273 -1.258011 5 7 0 -2.131472 2.040657 0.731694 6 7 0 1.550473 -1.017444 0.229475 7 7 0 -1.824198 2.743508 -0.380959 8 7 0 -3.485748 3.761322 0.752639 9 7 0 8.661937 0.927538 -1.671019 10 6 0 -1.561456 -0.209436 -0.138597 11 6 0 -0.886585 -1.561869 0.255941 12 6 0 -1.438705 0.801553 1.026239 13 6 0 -3.038260 -0.457414 -0.476343 14 6 0 -0.805189 -2.513041 -0.941176 15 6 0 0.478584 -1.382890 0.865911 16 6 0 -3.968997 -0.908064 0.461428 17 6 0 -3.519362 -0.241668 -1.770112 18 6 0 2.652346 -0.968151 1.054881 19 6 0 -5.304111 -1.135614 0.170103 20 6 0 -4.850926 -0.455914 -2.113850 21 6 0 -3.122972 2.659229 1.391452 22 6 0 2.404351 -1.315401 2.360724 23 6 0 -5.722295 -0.899867 -1.131299 24 6 0 3.949167 -0.565485 0.491104 25 6 0 -2.666648 3.762964 -0.324941 26 6 0 5.113462 -0.519703 1.274021 27 6 0 4.034985 -0.215407 -0.865038 28 6 0 6.325598 -0.137000 0.724147 29 6 0 5.242168 0.168913 -1.426831 30 6 0 6.397475 0.210528 -0.633516 31 6 0 7.645519 0.605698 -1.205358 32 1 0 -1.526742 -2.011915 1.020664 33 1 0 -0.380801 1.026757 1.183425 34 1 0 -1.859969 0.400833 1.948009 35 1 0 -0.152248 -2.099658 -1.711241 36 1 0 -1.796756 -2.677394 -1.370564 37 1 0 -0.403612 -3.479052 -0.624232 38 1 0 -1.072803 1.246463 -1.314444 39 1 0 -2.815685 0.097141 -2.521983 40 1 0 -5.988983 -1.484023 0.933914 41 1 0 -5.210744 -0.284933 -3.122161 42 1 0 -3.536305 2.282150 2.316569 43 1 0 3.087459 -1.360503 3.196795 44 1 0 -2.681039 4.529536 -1.087691 45 1 0 5.079881 -0.785967 2.325168 46 1 0 3.137072 -0.249128 -1.471455 47 1 0 7.218679 -0.105778 1.339015 48 1 0 5.296493 0.437605 -2.476492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.753222 4.678896 0.000000 4 O 4.610600 4.273448 6.297596 0.000000 5 N 5.075401 3.634325 6.201241 2.932806 0.000000 6 N 2.562361 5.336966 8.722237 3.130782 4.812580 7 N 5.930080 4.755994 6.548418 2.772397 1.351449 8 N 7.155941 5.002666 6.401408 4.786118 2.189792 9 N 9.352613 12.863482 15.806012 9.565726 11.113494 10 C 3.861221 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392979 3.841130 12 C 3.672108 2.970091 6.386068 2.407791 1.449849 13 C 5.017565 2.372172 4.139056 2.420126 2.919243 14 C 3.916355 4.081274 6.380547 2.822986 5.029282 15 C 1.749924 4.146208 7.840103 3.023647 4.307097 16 C 5.229516 1.352089 3.591953 3.738444 3.484896 17 C 6.259355 3.616193 3.612967 2.746995 3.659819 18 C 2.537978 6.260734 9.980203 4.400951 5.660592 19 C 6.536794 2.333944 2.345295 4.868713 4.524347 20 C 7.405310 4.111162 2.355570 4.136345 4.661053 21 C 5.958773 3.844342 6.111218 4.205502 1.342007 22 C 1.711966 6.009112 10.154424 5.140237 5.872866 23 C 7.497865 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641954 11.141430 5.201264 6.619972 25 C 7.072219 5.396383 6.623933 4.017219 2.090271 26 C 4.702262 8.717131 12.437613 6.550921 7.703158 27 C 4.977247 8.088748 11.096370 4.950353 6.757557 28 C 6.077374 9.996823 13.545231 7.479422 8.732942 29 C 6.294724 9.451924 12.319158 6.119386 7.907796 30 C 6.767011 10.332612 13.496808 7.298355 8.829276 31 C 8.191563 11.724190 14.757900 8.525147 10.069799 32 H 2.767126 2.330292 6.076765 3.305078 4.107620 33 H 3.270259 3.895954 7.443229 2.597011 2.072897 34 H 3.416078 2.314083 6.347149 3.356093 2.059650 35 H 4.385228 4.943753 6.933963 2.538190 5.198795 36 H 4.784493 3.887803 5.443671 3.110908 5.176053 37 H 3.821736 4.585049 7.064805 3.852009 5.940642 38 H 5.207857 4.606869 6.389996 0.977358 2.436844 39 H 6.469662 4.494334 4.497723 2.325243 3.851210 40 H 6.938365 2.570340 2.609920 5.841463 5.229212 41 H 8.360996 5.195092 2.599159 4.755767 5.453666 42 H 5.866374 3.475891 6.139630 4.881687 2.131596 43 H 2.446067 6.819546 11.113698 6.185803 6.699392 44 H 8.005349 6.397226 7.120128 4.610693 3.131567 45 H 4.432917 8.676882 12.666683 7.031666 7.907755 46 H 4.909959 7.485549 10.183946 4.052604 6.152604 47 H 6.775319 10.844870 14.532405 8.508127 9.612563 48 H 7.118627 9.940257 12.447200 6.291022 8.248449 6 7 8 9 10 6 N 0.000000 7 N 5.089773 0.000000 8 N 6.962315 2.254271 0.000000 9 N 7.613656 10.720122 12.707112 0.000000 10 C 3.236118 2.974500 4.501569 10.399942 0.000000 11 C 2.497268 4.452081 5.944638 10.054083 1.562109 12 C 3.588700 2.428991 3.609082 10.455335 1.547260 13 C 4.676353 3.424755 4.416829 11.842295 1.535094 14 C 3.025950 5.383634 7.030080 10.099343 2.553951 15 C 1.299056 4.887192 6.495512 8.873633 2.558866 16 C 5.525424 4.317842 4.703350 12.940528 2.577666 17 C 5.504852 3.703323 4.731736 12.237683 2.548779 18 C 1.377625 5.989782 7.754706 6.865810 4.444791 19 C 6.855859 5.240329 5.256022 14.237163 3.867889 20 C 6.839911 4.732895 5.278783 13.590713 3.844864 21 C 6.058812 2.198944 1.324499 12.298843 3.606747 22 C 2.315191 6.470872 7.940549 7.774517 4.816367 23 C 7.399911 5.388168 5.502549 14.509888 4.332982 24 C 2.454883 6.711309 8.606254 5.395748 5.557901 25 C 6.398734 1.323689 1.353553 11.755356 4.127486 26 C 3.746161 7.843381 9.620054 4.833160 6.829809 27 C 2.830905 6.581757 8.659831 4.833696 5.643395 28 C 4.880748 8.714227 10.557473 3.511202 7.934431 29 C 4.216564 7.593149 9.686693 3.511404 6.934840 30 C 5.074062 8.606722 10.592812 2.591969 7.985356 31 C 6.468611 9.742967 11.734429 1.163411 9.304344 32 H 3.329294 4.966595 6.102442 10.940507 2.143366 33 H 2.969613 2.734579 4.159821 9.483080 2.160987 34 H 4.073816 3.303558 3.919816 11.139357 2.194416 35 H 2.799433 5.293517 7.178719 9.319624 2.834081 36 H 4.064418 5.510558 6.986970 11.066619 2.768379 37 H 3.256804 6.387291 7.988638 10.134001 3.502403 38 H 3.793486 1.917584 4.052116 9.746487 1.934177 39 H 5.279787 3.545460 4.959673 11.539042 2.710647 40 H 7.586655 6.078351 5.814868 15.074839 4.730523 41 H 7.581825 5.306065 5.861899 14.000970 4.714302 42 H 6.412378 3.228129 2.153226 12.904764 4.016948 43 H 3.359316 7.332639 8.684125 7.746325 5.836284 44 H 7.099973 2.103223 2.150471 11.915442 4.961059 45 H 4.111233 8.212589 9.824494 5.633536 7.107031 46 H 2.449646 5.895697 8.055560 5.652301 4.884081 47 H 5.847288 9.635889 11.396625 3.494429 8.904205 48 H 4.844801 7.772560 9.929861 3.495001 7.274331 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070549 0.000000 15 C 1.505916 2.910927 3.876382 2.488147 0.000000 16 C 3.157681 3.105509 1.395984 3.814830 4.491107 17 C 3.574820 3.638272 1.397084 3.634969 4.922862 18 C 3.676253 4.457508 5.915107 4.280826 2.221027 19 C 4.438873 4.407601 2.451923 4.834515 5.829653 20 C 4.749215 4.804647 2.442783 4.687741 6.175915 21 C 4.910039 2.533988 3.634460 6.129081 5.439313 22 C 3.914220 4.586003 6.197346 4.757944 2.438770 23 C 5.074128 5.089101 2.797995 5.178456 6.532462 24 C 4.942932 5.584293 7.054911 5.333695 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174396 6.688648 8.337759 6.626532 4.732203 27 C 5.224117 5.879831 7.088049 5.358377 4.123977 28 C 7.366481 7.826656 9.445934 7.698506 5.979959 29 C 6.587028 7.145058 8.358302 6.633195 5.509673 30 C 7.549175 8.031800 9.460652 7.706546 6.310351 31 C 8.923595 9.356362 10.761264 9.011704 7.720726 32 H 1.094141 2.814851 2.634803 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150205 2.577937 34 H 2.768170 1.089816 2.828858 4.236815 3.133916 35 H 2.167550 4.191157 3.542740 1.090972 2.748348 36 H 2.172171 4.239804 2.696159 1.092973 3.443070 37 H 2.164153 4.703090 4.011674 1.093112 2.718950 38 H 3.222966 2.410524 2.732880 3.787455 3.751566 39 H 3.767041 3.870679 2.131130 3.654325 4.951820 40 H 5.147833 5.092879 3.427757 5.607723 6.468715 41 H 5.633869 5.711213 3.427796 5.397228 7.034107 42 H 5.103302 2.873507 3.943807 6.408256 5.626390 43 H 4.947948 5.465524 7.199440 5.796883 3.498536 44 H 6.490811 4.462057 5.036967 7.289593 6.982590 45 H 6.362581 6.833696 8.594220 6.948801 4.863917 46 H 4.571323 5.317907 6.258462 4.576889 3.717022 47 H 8.305935 8.710418 10.422282 8.681973 6.876317 48 H 7.049435 7.600295 8.617991 6.949391 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648156 6.826298 0.000000 19 C 1.385344 2.783685 8.007252 0.000000 20 C 2.759401 1.391805 8.161025 2.425656 0.000000 21 C 3.782365 4.309039 6.828284 4.544215 4.997708 22 C 6.662793 7.301170 1.373794 8.015705 8.567355 23 C 2.368734 2.386258 8.655557 1.387120 1.386285 24 C 7.925627 7.810050 1.470282 9.276380 9.178203 25 C 4.912534 4.341972 7.251142 5.585458 5.076436 26 C 9.127004 9.158040 2.511219 10.493989 10.524769 27 C 8.142666 7.608416 2.482822 9.441239 8.976457 28 C 10.326773 10.156550 3.780605 11.685646 11.535624 29 C 9.464194 8.777860 3.762844 10.745976 10.135726 30 C 10.483983 9.991996 4.273869 11.806143 11.364948 31 C 11.830750 11.211224 5.702408 13.138378 12.574320 32 H 2.737854 3.859111 4.307596 3.969871 4.826646 33 H 4.140044 4.492532 3.632653 5.471896 5.749117 34 H 2.893291 4.121991 4.799248 4.169380 5.116496 35 H 4.550600 3.846173 4.098474 5.568710 4.994153 36 H 3.347440 3.009945 5.347785 4.129441 3.849078 37 H 4.527759 4.636981 4.296851 5.489768 5.580046 38 H 4.022891 2.899624 4.939125 5.077611 4.220350 39 H 3.352806 1.084095 6.620284 3.867723 2.148173 40 H 2.152978 3.867071 8.657559 1.083442 3.411898 41 H 3.843479 2.165798 8.929874 3.401673 1.084156 42 H 3.715675 4.803218 7.103219 4.406082 5.371576 43 H 7.581590 8.340985 2.220599 8.923557 9.593705 44 H 5.798802 4.892123 7.953627 6.368397 5.533184 45 H 9.239623 9.540155 2.745860 10.611025 10.882772 46 H 7.393676 6.663134 2.671016 8.644890 8.016454 47 H 11.250686 11.179922 4.655730 12.619318 12.558672 48 H 9.812824 8.870157 4.630147 11.038672 10.193135 21 22 23 24 25 21 C 0.000000 22 C 6.876661 0.000000 23 C 5.078181 8.854901 0.000000 24 C 7.824612 2.538564 9.812298 0.000000 25 C 2.091044 7.662742 5.632867 7.947981 0.000000 26 C 8.829397 3.025449 11.106022 1.403795 9.023749 27 C 8.036891 3.778160 9.784881 1.403225 7.812236 28 C 9.876217 4.409444 12.213778 2.425971 9.857525 29 C 9.171693 4.960038 11.020394 2.426864 8.756754 30 C 10.036709 5.219097 12.180706 2.803779 9.740295 31 C 11.265914 6.624002 13.452534 4.232337 10.820548 32 H 4.950254 4.211221 4.844612 5.688424 6.038151 33 H 3.198083 3.824763 6.131997 4.665101 3.871317 34 H 2.646750 4.615216 5.107986 6.066498 4.137748 35 H 6.410843 4.871566 5.727238 4.901593 6.527969 36 H 6.153627 5.781594 4.315867 6.398562 6.582420 37 H 7.009735 4.634221 5.932765 5.355328 7.593267 38 H 3.677087 5.671032 5.124261 5.635897 3.138827 39 H 4.687611 7.285937 3.372894 7.435118 4.276385 40 H 5.058647 8.515414 2.162745 9.990326 6.336679 41 H 5.779237 9.439997 2.145544 9.850804 5.539163 42 H 1.081145 6.945194 5.176058 8.214234 3.150664 43 H 7.614916 1.080595 9.826309 2.948789 8.471262 44 H 3.136799 8.480334 6.223308 8.509493 1.081494 45 H 8.945837 2.727641 11.342273 2.165852 9.366139 46 H 7.472812 4.044677 8.889744 2.147374 7.148045 47 H 10.705034 5.068021 13.198555 3.408811 10.745027 48 H 9.528064 5.902218 11.180880 3.410001 8.893751 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403278 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810521 6.141344 8.078519 7.520930 8.394568 33 H 5.708475 5.023777 6.822101 6.258364 7.064880 34 H 7.066144 6.560752 8.294010 7.866618 8.653662 35 H 6.255858 4.668980 7.193444 5.858927 7.028323 36 H 7.707177 6.350286 8.764362 7.592831 8.719447 37 H 6.542112 5.514572 7.633460 6.769539 7.737433 38 H 6.934650 5.331840 7.797830 6.407231 7.572442 39 H 8.812577 7.055127 9.703362 8.132251 9.405396 40 H 11.149434 10.262824 12.389810 11.595003 12.599710 41 H 11.223670 9.517506 12.161543 10.599221 11.882322 42 H 9.151818 8.583987 10.278386 9.774477 10.567621 43 H 2.916967 4.325222 4.253997 5.325393 5.300531 44 H 9.582628 8.226119 10.304311 9.050264 10.063773 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084726 3.410565 2.159931 48 H 3.875086 2.148165 3.410765 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794766 0.000000 33 H 8.384831 3.251645 0.000000 34 H 10.016985 2.606215 1.778850 0.000000 35 H 8.269223 3.059450 4.266826 4.749618 0.000000 36 H 9.998127 2.496746 4.716834 4.526853 1.776020 37 H 9.044966 2.473781 4.854942 4.877592 1.774120 38 H 8.742518 4.034329 2.601247 3.460971 3.493050 39 H 10.555990 4.319703 4.530220 4.581097 3.546424 40 H 13.958620 4.494196 6.149633 4.650788 6.437650 41 H 13.028847 5.806662 6.602041 6.115928 5.556285 42 H 11.842620 4.914947 3.580116 2.546624 6.846557 43 H 6.634818 5.143027 4.667065 5.398037 5.927130 44 H 11.047541 6.969085 4.766396 5.189974 7.122487 45 H 4.580812 6.844863 5.865884 7.050692 6.737474 46 H 4.596481 5.573977 4.588213 6.089794 3.781743 47 H 2.676232 8.956400 7.684982 9.113143 8.222541 48 H 2.676184 8.049024 6.780396 8.413829 6.059050 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990478 4.822313 0.000000 39 H 3.172070 4.712611 2.411790 0.000000 40 H 4.930469 6.132237 6.056360 4.951074 0.000000 41 H 4.521866 6.288923 4.768183 2.498500 4.300607 42 H 6.420129 7.187038 4.508408 5.357718 4.702279 43 H 6.815462 5.592502 6.667483 8.347230 9.355089 44 H 7.266486 8.339002 3.662842 4.660628 7.154878 45 H 8.032687 6.783831 7.431895 9.306703 11.177774 46 H 5.499937 4.866892 4.470401 6.054653 9.518174 47 H 9.758745 8.563448 8.810112 10.753462 13.285557 48 H 7.825630 7.159768 6.524764 8.119447 11.945104 41 42 43 44 45 41 H 0.000000 42 H 6.242871 0.000000 43 H 10.485524 7.610385 0.000000 44 H 5.806684 4.167878 9.291122 0.000000 45 H 11.654243 9.146151 2.249349 10.006701 0.000000 46 H 8.509532 8.080250 4.798976 7.538788 4.298494 47 H 13.206996 11.060176 4.700284 11.197297 2.451451 48 H 10.551823 10.217343 6.348166 9.072690 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306757 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741426 0.0622863 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2520438263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 995. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1633 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3528 232. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000586 -0.000003100 -0.000002111 2 9 0.000000309 -0.000002308 -0.000000770 3 9 -0.000000157 0.000001435 -0.000000234 4 8 -0.000000182 0.000001468 0.000000568 5 7 -0.000000160 -0.000000947 0.000003094 6 7 0.000000281 -0.000000142 -0.000001573 7 7 -0.000000085 0.000000280 0.000003731 8 7 -0.000000059 -0.000001201 0.000005356 9 7 -0.000000401 0.000002370 0.000000049 10 6 -0.000000033 0.000000080 0.000000104 11 6 0.000000002 -0.000000370 -0.000001802 12 6 0.000000073 -0.000001300 0.000001300 13 6 -0.000000062 0.000000402 0.000000027 14 6 -0.000000033 0.000001065 -0.000002872 15 6 0.000000044 -0.000001153 -0.000001431 16 6 0.000000030 -0.000000783 -0.000000465 17 6 -0.000000197 0.000002003 0.000000357 18 6 0.000000189 -0.000001271 -0.000001174 19 6 0.000000131 -0.000000453 -0.000000526 20 6 -0.000000344 0.000002348 0.000000246 21 6 0.000000179 -0.000001960 0.000003795 22 6 0.000000324 -0.000002825 -0.000001901 23 6 -0.000000116 0.000001093 -0.000000080 24 6 0.000000077 -0.000000455 -0.000001165 25 6 -0.000000250 0.000000367 0.000005048 26 6 0.000000197 -0.000001357 -0.000001231 27 6 -0.000000129 0.000001208 -0.000000778 28 6 0.000000079 -0.000000664 -0.000000807 29 6 -0.000000349 0.000001930 -0.000000522 30 6 -0.000000256 0.000000987 -0.000000491 31 6 0.000000236 0.000001941 -0.000000454 32 1 0.000000244 -0.000001355 -0.000002111 33 1 0.000000153 -0.000001501 0.000001432 34 1 0.000000275 -0.000002507 0.000000870 35 1 -0.000000148 0.000002086 -0.000002442 36 1 -0.000000078 0.000001588 -0.000002904 37 1 0.000000065 0.000000726 -0.000004091 38 1 -0.000000247 0.000001563 0.000001798 39 1 -0.000000363 0.000002957 0.000000632 40 1 0.000000210 -0.000001436 -0.000000854 41 1 -0.000000445 0.000003588 0.000000508 42 1 0.000000258 -0.000002986 0.000003360 43 1 0.000000463 -0.000003813 -0.000002086 44 1 -0.000000358 0.000001206 0.000006055 45 1 0.000000380 -0.000002618 -0.000001602 46 1 -0.000000205 0.000001895 -0.000000652 47 1 0.000000229 -0.000001315 -0.000001055 48 1 -0.000000357 0.000003234 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006055 RMS 0.000001643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000055 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= -1.46D-11 DEPred=-1.75D-11 R= 8.33D-01 Trust test= 8.33D-01 RLast= 9.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-4.79861307D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33125 0.66875 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 -0.00000 0.00000 -0.00000 -0.00000 3.30688 R2 3.23515 -0.00000 -0.00000 0.00000 0.00000 3.23515 R3 2.55508 0.00000 -0.00000 -0.00000 -0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 0.00000 0.00000 2.53426 R5 2.65697 0.00000 -0.00000 0.00000 0.00000 2.65697 R6 1.84694 0.00000 -0.00000 0.00000 0.00000 1.84694 R7 2.55387 0.00000 -0.00000 0.00000 0.00000 2.55387 R8 2.73982 -0.00000 -0.00000 0.00000 0.00000 2.73982 R9 2.53603 -0.00000 -0.00000 -0.00000 -0.00000 2.53603 R10 2.45486 0.00000 0.00000 0.00000 0.00000 2.45486 R11 2.60333 0.00000 0.00000 -0.00000 -0.00000 2.60333 R12 2.50141 0.00000 0.00000 0.00000 0.00000 2.50141 R13 2.50294 -0.00000 0.00000 -0.00000 -0.00000 2.50294 R14 2.55784 0.00000 0.00000 -0.00000 -0.00000 2.55784 R15 2.19853 -0.00000 -0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 -0.00000 -0.00000 2.95196 R17 2.92390 0.00000 -0.00000 0.00000 0.00000 2.92390 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 R21 2.06763 0.00000 0.00000 -0.00000 -0.00000 2.06763 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 -0.00000 -0.00000 0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 0.00000 0.00000 2.63803 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64011 R26 2.06164 0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 -0.00000 -0.00000 -0.00000 2.06568 R29 2.61792 -0.00000 -0.00000 -0.00000 -0.00000 2.61792 R30 2.63013 0.00000 -0.00000 0.00000 0.00000 2.63013 R31 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 -0.00000 -0.00000 0.00000 0.00000 2.59609 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 0.00000 0.00000 2.62128 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65279 0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 0.00000 -0.00000 0.00000 0.00000 2.04373 R43 2.61718 0.00000 -0.00000 0.00000 -0.00000 2.61718 R44 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R45 2.61889 0.00000 0.00000 -0.00000 0.00000 2.61889 R46 2.04852 0.00000 -0.00000 -0.00000 -0.00000 2.04852 R47 2.65181 0.00000 -0.00000 0.00000 0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64954 0.00000 -0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09797 -0.00000 0.00000 -0.00000 -0.00000 2.09797 A4 1.91030 0.00000 0.00000 0.00000 0.00000 1.91030 A5 2.27454 -0.00000 -0.00000 0.00000 -0.00000 2.27454 A6 1.95681 -0.00000 -0.00000 -0.00000 -0.00000 1.95681 A7 1.79363 -0.00000 -0.00000 -0.00000 -0.00000 1.79363 A8 1.79182 0.00000 0.00000 0.00000 0.00000 1.79182 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90486 0.00000 -0.00000 0.00000 0.00000 1.90486 A11 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A12 1.91908 -0.00000 0.00000 -0.00000 0.00000 1.91908 A13 1.90851 0.00000 0.00000 -0.00000 -0.00000 1.90851 A14 1.92571 0.00000 -0.00000 0.00000 0.00000 1.92571 A15 1.94263 0.00000 0.00000 -0.00000 -0.00000 1.94263 A16 1.97257 -0.00000 -0.00000 0.00000 0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 0.00000 0.00000 1.85446 A18 1.92018 0.00000 0.00000 0.00000 0.00000 1.92018 A19 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A20 1.87149 0.00000 0.00000 -0.00000 -0.00000 1.87149 A21 1.94720 0.00000 -0.00000 0.00000 0.00000 1.94720 A22 1.89190 -0.00000 -0.00000 -0.00000 -0.00000 1.89190 A23 1.87693 -0.00000 -0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A25 1.94532 -0.00000 0.00000 -0.00000 -0.00000 1.94532 A26 1.90526 0.00000 -0.00000 0.00000 -0.00000 1.90526 A27 2.14809 0.00000 -0.00000 -0.00000 -0.00000 2.14809 A28 2.10608 -0.00000 0.00000 0.00000 0.00000 2.10608 A29 2.02901 0.00000 0.00000 0.00000 0.00000 2.02901 A30 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A31 1.93087 -0.00000 -0.00000 -0.00000 -0.00000 1.93087 A32 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A33 1.89931 0.00000 -0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 0.00000 -0.00000 0.00000 0.00000 1.89615 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98167 -0.00000 -0.00000 0.00000 0.00000 1.98167 A37 2.10793 0.00000 0.00000 -0.00000 -0.00000 2.10793 A38 2.19322 0.00000 -0.00000 0.00000 0.00000 2.19322 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04180 0.00000 -0.00000 0.00000 0.00000 2.04180 A41 2.15833 0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 2.13459 -0.00000 -0.00000 0.00000 0.00000 2.13459 A43 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A45 1.99993 0.00000 -0.00000 0.00000 0.00000 1.99993 A46 2.07776 -0.00000 0.00000 -0.00000 0.00000 2.07776 A47 2.20549 0.00000 -0.00000 -0.00000 -0.00000 2.20549 A48 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 0.00000 0.00000 2.11038 A50 2.12410 -0.00000 0.00000 -0.00000 -0.00000 2.12410 A51 2.06645 -0.00000 0.00000 -0.00000 -0.00000 2.06645 A52 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A53 2.09564 0.00000 -0.00000 0.00000 0.00000 2.09564 A54 1.92707 0.00000 -0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 0.00000 0.00000 2.14405 A56 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A57 1.92312 0.00000 0.00000 -0.00000 -0.00000 1.92312 A58 2.10529 -0.00000 -0.00000 0.00000 -0.00000 2.10529 A59 2.25477 -0.00000 0.00000 0.00000 0.00000 2.25477 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08490 -0.00000 -0.00000 0.00000 0.00000 2.08490 A62 2.12927 0.00000 0.00000 0.00000 0.00000 2.12927 A63 2.12541 0.00000 -0.00000 0.00000 -0.00000 2.12541 A64 2.08616 -0.00000 0.00000 -0.00000 0.00000 2.08616 A65 2.07161 0.00000 -0.00000 0.00000 -0.00000 2.07161 A66 2.00193 -0.00000 -0.00000 0.00000 0.00000 2.00193 A67 2.12295 0.00000 0.00000 -0.00000 -0.00000 2.12295 A68 2.15830 0.00000 -0.00000 0.00000 0.00000 2.15830 A69 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A70 2.10215 0.00000 -0.00000 0.00000 0.00000 2.10215 A71 2.07100 -0.00000 -0.00000 -0.00000 -0.00000 2.07100 A72 2.11091 0.00000 0.00000 0.00000 0.00000 2.11091 A73 2.07398 -0.00000 0.00000 -0.00000 0.00000 2.07398 A74 2.09829 -0.00000 -0.00000 0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 -0.00000 -0.00000 -0.00000 2.09193 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 0.00000 2.09624 A84 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 A85 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D1 0.00711 0.00000 0.00000 -0.00000 0.00000 0.00711 D2 3.12093 0.00000 0.00000 -0.00000 0.00000 3.12093 D3 -0.00374 -0.00000 -0.00000 0.00000 0.00000 -0.00374 D4 3.14047 -0.00000 0.00000 0.00000 0.00000 3.14047 D5 -2.80481 0.00000 0.00000 -0.00000 -0.00000 -2.80481 D6 -0.72555 -0.00000 0.00000 -0.00000 -0.00000 -0.72556 D7 1.39688 -0.00000 -0.00000 -0.00000 -0.00000 1.39687 D8 3.11396 0.00000 -0.00000 0.00000 0.00000 3.11396 D9 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 0.00000 0.00000 -0.98121 D11 1.10597 0.00000 -0.00000 0.00000 0.00000 1.10597 D12 -3.11946 -0.00000 -0.00000 0.00000 0.00000 -3.11945 D13 2.12778 -0.00000 -0.00000 0.00001 0.00000 2.12778 D14 -2.06823 0.00000 -0.00000 0.00001 0.00000 -2.06823 D15 -0.01047 -0.00000 -0.00000 0.00001 0.00000 -0.01046 D16 -0.00372 -0.00000 -0.00000 0.00000 0.00000 -0.00372 D17 -3.13848 0.00000 -0.00000 0.00000 0.00000 -3.13848 D18 -3.11543 -0.00000 0.00000 -0.00000 -0.00000 -3.11543 D19 0.03300 -0.00000 0.00000 -0.00000 -0.00000 0.03299 D20 -0.00835 -0.00000 -0.00000 -0.00000 -0.00000 -0.00835 D21 -3.12057 -0.00000 -0.00000 -0.00000 -0.00000 -3.12057 D22 0.00547 -0.00000 0.00000 0.00000 0.00000 0.00547 D23 -3.13711 0.00000 -0.00000 0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 0.00000 -0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 0.00000 0.00000 -3.14028 D26 0.00682 0.00000 0.00000 -0.00000 -0.00000 0.00682 D27 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 0.00000 0.00000 -0.00810 D29 3.13822 0.00000 0.00000 -0.00000 -0.00000 3.13822 D30 -0.92454 -0.00000 -0.00000 0.00001 0.00000 -0.92454 D31 1.24659 0.00000 -0.00000 0.00001 0.00000 1.24660 D32 -2.98885 -0.00000 -0.00000 0.00001 0.00000 -2.98885 D33 -2.99464 -0.00000 -0.00000 0.00001 0.00000 -2.99464 D34 -0.82351 0.00000 -0.00000 0.00001 0.00000 -0.82350 D35 1.22423 -0.00000 -0.00000 0.00001 0.00000 1.22424 D36 1.17167 0.00000 -0.00000 0.00001 0.00000 1.17167 D37 -2.94039 0.00000 -0.00000 0.00001 0.00000 -2.94038 D38 -0.89265 -0.00000 -0.00000 0.00001 0.00000 -0.89264 D39 1.15748 0.00000 0.00000 -0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 0.00000 -0.00000 0.00000 -0.92716 D41 -3.02719 0.00000 0.00000 -0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 0.00000 -0.00000 0.00000 -3.07503 D43 1.12353 -0.00000 0.00000 -0.00000 0.00000 1.12353 D44 -0.97651 0.00000 0.00000 -0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 0.00000 -0.00000 0.00000 -0.96848 D46 -3.05311 -0.00000 0.00000 -0.00000 0.00000 -3.05311 D47 1.13004 0.00000 0.00000 -0.00000 0.00000 1.13004 D48 -3.09943 -0.00000 -0.00000 0.00000 0.00000 -3.09943 D49 0.04713 -0.00000 -0.00000 0.00000 0.00000 0.04713 D50 1.12353 -0.00000 -0.00000 0.00000 0.00000 1.12353 D51 -2.01309 -0.00000 -0.00000 0.00000 0.00000 -2.01309 D52 -0.98933 0.00000 -0.00000 0.00000 0.00000 -0.98933 D53 2.15723 0.00000 -0.00000 0.00000 0.00000 2.15723 D54 1.12785 -0.00000 -0.00000 0.00000 0.00000 1.12786 D55 -0.97541 -0.00000 -0.00000 0.00000 0.00000 -0.97541 D56 -3.06325 -0.00000 -0.00000 0.00000 0.00000 -3.06324 D57 -1.07253 0.00000 -0.00000 0.00000 0.00000 -1.07253 D58 3.10739 0.00000 -0.00000 0.00000 0.00000 3.10739 D59 1.01956 0.00000 -0.00000 0.00000 0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 0.00000 0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 0.00000 0.00000 1.06210 D62 -1.02574 -0.00000 -0.00000 0.00000 0.00000 -1.02574 D63 1.92718 -0.00000 -0.00001 0.00001 0.00000 1.92718 D64 -1.24575 -0.00000 -0.00001 0.00001 0.00000 -1.24575 D65 -2.17267 -0.00000 -0.00001 0.00001 0.00000 -2.17267 D66 0.93759 -0.00000 -0.00001 0.00001 0.00000 0.93759 D67 -0.11052 -0.00000 -0.00001 0.00001 0.00000 -0.11052 D68 2.99973 -0.00000 -0.00001 0.00001 0.00000 2.99973 D69 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D70 3.14141 -0.00000 -0.00000 -0.00000 -0.00000 3.14141 D71 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D72 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D73 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D74 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D75 0.00425 0.00000 -0.00000 0.00000 0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 0.00000 0.00000 -3.12904 D77 -3.13847 -0.00000 -0.00000 0.00000 0.00000 -3.13847 D78 0.00314 -0.00000 -0.00000 0.00000 0.00000 0.00314 D79 0.00210 -0.00000 -0.00000 0.00000 0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 0.00000 0.00000 -3.13948 D81 -0.00085 -0.00000 -0.00000 0.00000 -0.00000 -0.00085 D82 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 -0.00000 -0.00000 -0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D86 3.13867 -0.00000 -0.00000 -0.00000 -0.00000 3.13867 D87 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14054 D88 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D89 -3.12051 -0.00000 -0.00003 -0.00001 -0.00003 -3.12054 D90 0.02141 -0.00000 -0.00003 -0.00001 -0.00003 0.02137 D91 0.01997 -0.00000 -0.00003 -0.00001 -0.00004 0.01994 D92 -3.12130 -0.00000 -0.00003 -0.00000 -0.00004 -3.12134 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D96 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00216 0.00000 0.00000 -0.00000 0.00000 -0.00216 D100 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D102 0.00199 -0.00000 -0.00000 0.00000 -0.00000 0.00199 D103 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D104 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D105 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D106 0.00064 -0.00000 0.00000 -0.00000 0.00000 0.00064 D107 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D108 -3.14065 -0.00000 0.00000 0.00000 0.00000 -3.14065 D109 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D110 -3.14121 -0.00000 -0.00000 -0.00000 -0.00000 -3.14121 D111 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D112 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D113 -0.00015 -0.00000 -0.00000 0.00000 -0.00000 -0.00015 D114 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D115 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D116 -0.00078 0.00000 -0.00000 -0.00000 -0.00000 -0.00078 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14103 0.00000 0.00000 0.00000 0.00000 3.14104 D120 -0.00050 0.00000 0.00000 -0.00000 0.00000 -0.00050 D121 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D122 -3.14156 0.00000 -0.00000 0.00000 0.00000 -3.14156 D123 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 D124 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 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=-1.886351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713786 2.562424 2 9 0 -3.569248 -1.143965 1.731349 3 9 0 -7.010173 -1.112391 -1.438999 4 8 0 -0.873668 0.291273 -1.258016 5 7 0 -2.131468 2.040654 0.731697 6 7 0 1.550472 -1.017446 0.229470 7 7 0 -1.824197 2.743506 -0.380957 8 7 0 -3.485739 3.761323 0.752652 9 7 0 8.661938 0.927545 -1.671010 10 6 0 -1.561457 -0.209438 -0.138601 11 6 0 -0.886586 -1.561872 0.255932 12 6 0 -1.438701 0.801549 1.026237 13 6 0 -3.038261 -0.457414 -0.476343 14 6 0 -0.805191 -2.513040 -0.941187 15 6 0 0.478583 -1.382896 0.865903 16 6 0 -3.968997 -0.908063 0.461429 17 6 0 -3.519366 -0.241664 -1.770111 18 6 0 2.652344 -0.968156 1.054877 19 6 0 -5.304112 -1.135610 0.170108 20 6 0 -4.850932 -0.455908 -2.113845 21 6 0 -3.122962 2.659228 1.391461 22 6 0 2.404349 -1.315413 2.360718 23 6 0 -5.722299 -0.899860 -1.131293 24 6 0 3.949165 -0.565486 0.491103 25 6 0 -2.666644 3.762965 -0.324932 26 6 0 5.113452 -0.519668 1.274031 27 6 0 4.034992 -0.215440 -0.865047 28 6 0 6.325588 -0.136963 0.724160 29 6 0 5.242177 0.168881 -1.426838 30 6 0 6.397475 0.210531 -0.633512 31 6 0 7.645521 0.605703 -1.205350 32 1 0 -1.526743 -2.011920 1.020654 33 1 0 -0.380797 1.026752 1.183421 34 1 0 -1.859963 0.400827 1.948007 35 1 0 -0.152248 -2.099655 -1.711251 36 1 0 -1.796757 -2.677390 -1.370577 37 1 0 -0.403616 -3.479053 -0.624247 38 1 0 -1.072805 1.246463 -1.314447 39 1 0 -2.815691 0.097144 -2.521984 40 1 0 -5.988983 -1.484020 0.933920 41 1 0 -5.210752 -0.284924 -3.122155 42 1 0 -3.536291 2.282149 2.316579 43 1 0 3.087457 -1.360521 3.196789 44 1 0 -2.681038 4.529538 -1.087682 45 1 0 5.079863 -0.785902 2.325185 46 1 0 3.137086 -0.249188 -1.471472 47 1 0 7.218663 -0.105712 1.339036 48 1 0 5.296509 0.437547 -2.476505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753218 4.678896 0.000000 4 O 4.610602 4.273448 6.297596 0.000000 5 N 5.075402 3.634324 6.201240 2.932807 0.000000 6 N 2.562361 5.336963 8.722238 3.130784 4.812576 7 N 5.930083 4.755993 6.548415 2.772397 1.351449 8 N 7.155941 5.002666 6.401411 4.786120 2.189792 9 N 9.352613 12.863479 15.806019 9.565730 11.113488 10 C 3.861221 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392979 3.841130 12 C 3.672109 2.970090 6.386067 2.407791 1.449849 13 C 5.017564 2.372172 4.139056 2.420126 2.919243 14 C 3.916354 4.081277 6.380551 2.822984 5.029282 15 C 1.749924 4.146205 7.840102 3.023649 4.307096 16 C 5.229513 1.352089 3.591953 3.738444 3.484895 17 C 6.259354 3.616193 3.612967 2.746995 3.659820 18 C 2.537978 6.260729 9.980203 4.400954 5.660587 19 C 6.536789 2.333944 2.345295 4.868713 4.524346 20 C 7.405308 4.111162 2.355570 4.136345 4.661054 21 C 5.958772 3.844343 6.111221 4.205504 1.342007 22 C 1.711966 6.009106 10.154422 5.140240 5.872864 23 C 7.497862 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641949 11.141431 5.201266 6.619966 25 C 7.072221 5.396382 6.623932 4.017220 2.090271 26 C 4.702262 8.717119 12.437610 6.550915 7.703132 27 C 4.977247 8.088751 11.096378 4.950366 6.757573 28 C 6.077373 9.996813 13.545229 7.479418 8.732919 29 C 6.294724 9.451926 12.319167 6.119398 7.907809 30 C 6.767011 10.332608 13.496813 7.298359 8.829270 31 C 8.191564 11.724187 14.757906 8.525151 10.069793 32 H 2.767124 2.330292 6.076763 3.305078 4.107621 33 H 3.270262 3.895954 7.443228 2.597011 2.072897 34 H 3.416076 2.314083 6.347149 3.356093 2.059650 35 H 4.385227 4.943756 6.933970 2.538189 5.198795 36 H 4.784493 3.887809 5.443675 3.110904 5.176053 37 H 3.821735 4.585051 7.064807 3.852008 5.940642 38 H 5.207860 4.606869 6.389995 0.977358 2.436844 39 H 6.469662 4.494333 4.497723 2.325243 3.851212 40 H 6.938360 2.570340 2.609920 5.841463 5.229211 41 H 8.360994 5.195092 2.599159 4.755767 5.453667 42 H 5.866371 3.475894 6.139636 4.881689 2.131596 43 H 2.446067 6.819540 11.113695 6.185807 6.699391 44 H 8.005352 6.397225 7.120126 4.610693 3.131567 45 H 4.432917 8.676864 12.666675 7.031654 7.907712 46 H 4.909960 7.485559 10.183960 4.052630 6.152641 47 H 6.775318 10.844856 14.532400 8.508119 9.612528 48 H 7.118628 9.940264 12.447214 6.291041 8.248476 6 7 8 9 10 6 N 0.000000 7 N 5.089771 0.000000 8 N 6.962310 2.254271 0.000000 9 N 7.613657 10.720120 12.707103 0.000000 10 C 3.236117 2.974499 4.501570 10.399943 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588696 2.428991 3.609082 10.455330 1.547260 13 C 4.676353 3.424754 4.416831 11.842297 1.535094 14 C 3.025952 5.383633 7.030082 10.099346 2.553951 15 C 1.299056 4.887192 6.495511 8.873633 2.558866 16 C 5.525423 4.317840 4.703351 12.940528 2.577666 17 C 5.504854 3.703321 4.731740 12.237690 2.548779 18 C 1.377625 5.989781 7.754700 6.865811 4.444790 19 C 6.855859 5.240326 5.256024 14.237165 3.867889 20 C 6.839913 4.732893 5.278787 13.590721 3.844864 21 C 6.058807 2.198944 1.324499 12.298834 3.606748 22 C 2.315191 6.470873 7.940545 7.774517 4.816367 23 C 7.399912 5.388165 5.502552 14.509893 4.332982 24 C 2.454883 6.711306 8.606246 5.395748 5.557900 25 C 6.398731 1.323689 1.353553 11.755353 4.127486 26 C 3.746161 7.843358 9.620021 4.833161 6.829801 27 C 2.830905 6.581778 8.659849 4.833696 5.643403 28 C 4.880749 8.714206 10.557442 3.511203 7.934424 29 C 4.216564 7.593168 9.686708 3.511404 6.934847 30 C 5.074062 8.606720 10.592803 2.591969 7.985356 31 C 6.468612 9.742965 11.734421 1.163411 9.304345 32 H 3.329294 4.966595 6.102444 10.940509 2.143366 33 H 2.969607 2.734580 4.159820 9.483073 2.160987 34 H 4.073811 3.303558 3.919815 11.139350 2.194416 35 H 2.799434 5.293516 7.178721 9.319627 2.834082 36 H 4.064419 5.510555 6.986972 11.066622 2.768378 37 H 3.256808 6.387290 7.988640 10.134006 3.502403 38 H 3.793487 1.917584 4.052118 9.746490 1.934177 39 H 5.279790 3.545460 4.959678 11.539050 2.710647 40 H 7.586654 6.078348 5.814869 15.074840 4.730523 41 H 7.581828 5.306064 5.861903 14.000980 4.714302 42 H 6.412372 3.228129 2.153226 12.904752 4.016950 43 H 3.359316 7.332642 8.684123 7.746325 5.836284 44 H 7.099972 2.103223 2.150471 11.915441 4.961059 45 H 4.111233 8.212549 9.824441 5.633537 7.107016 46 H 2.449646 5.895742 8.055602 5.652301 4.884100 47 H 5.847289 9.635857 11.396579 3.494430 8.904194 48 H 4.844801 7.772594 9.929895 3.495001 7.274344 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070551 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814833 4.491106 17 C 3.574819 3.638272 1.397084 3.634970 4.922863 18 C 3.676253 4.457502 5.915107 4.280828 2.221027 19 C 4.438874 4.407600 2.451923 4.834519 5.829651 20 C 4.749215 4.804647 2.442783 4.687743 6.175915 21 C 4.910040 2.533988 3.634463 6.129083 5.439311 22 C 3.914219 4.586000 6.197345 4.757944 2.438770 23 C 5.074128 5.089101 2.797995 5.178459 6.532462 24 C 4.942932 5.584287 7.054911 5.333697 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174396 6.688627 8.337753 6.626542 4.732203 27 C 5.224118 5.879842 7.088058 5.358371 4.123978 28 C 7.366482 7.826637 9.445929 7.698515 5.979960 29 C 6.587029 7.145067 8.358310 6.633190 5.509674 30 C 7.549176 8.031795 9.460654 7.706549 6.310352 31 C 8.923596 9.356357 10.761267 9.011707 7.720726 32 H 1.094141 2.814852 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577936 34 H 2.768170 1.089816 2.828858 4.236815 3.133913 35 H 2.167550 4.191156 3.542743 1.090972 2.748348 36 H 2.172171 4.239804 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787453 3.751568 39 H 3.767041 3.870679 2.131130 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607727 6.468714 41 H 5.633869 5.711213 3.427796 5.397229 7.034108 42 H 5.103303 2.873507 3.943812 6.408259 5.626387 43 H 4.947948 5.465523 7.199439 5.796883 3.498535 44 H 6.490811 4.462057 5.036966 7.289593 6.982591 45 H 6.362582 6.833663 8.594208 6.948817 4.863917 46 H 4.571323 5.317935 6.258479 4.576874 3.717022 47 H 8.305936 8.710391 10.422274 8.681986 6.876317 48 H 7.049436 7.600313 8.618004 6.949382 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648154 6.826299 0.000000 19 C 1.385344 2.783685 8.007250 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782367 4.309043 6.828277 4.544218 4.997712 22 C 6.662790 7.301170 1.373794 8.015701 8.567354 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925625 7.810052 1.470282 9.276379 9.178206 25 C 4.912534 4.341973 7.251139 5.585457 5.076437 26 C 9.126996 9.158037 2.511219 10.493982 10.524767 27 C 8.142672 7.608427 2.482822 9.441246 8.976467 28 C 10.326767 10.156549 3.780605 11.685640 11.535623 29 C 9.464200 8.777871 3.762844 10.745982 10.135738 30 C 10.483983 9.992001 4.273870 11.806144 11.364954 31 C 11.830750 11.211230 5.702409 13.138380 12.574327 32 H 2.737853 3.859109 4.307596 3.969869 4.826644 33 H 4.140044 4.492533 3.632647 5.471896 5.749118 34 H 2.893291 4.121992 4.799241 4.169379 5.116496 35 H 4.550604 3.846177 4.098475 5.568715 4.994158 36 H 3.347445 3.009945 5.347786 4.129446 3.849079 37 H 4.527761 4.636980 4.296854 5.489771 5.580047 38 H 4.022890 2.899623 4.939126 5.077611 4.220349 39 H 3.352806 1.084095 6.620287 3.867722 2.148174 40 H 2.152978 3.867071 8.657556 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715679 4.803224 7.103209 4.406087 5.371583 43 H 7.581586 8.340986 2.220599 8.923553 9.593705 44 H 5.798801 4.892124 7.953626 6.368395 5.533184 45 H 9.239609 9.540146 2.745860 10.611012 10.882765 46 H 7.393689 6.663152 2.671016 8.644903 8.016471 47 H 11.250675 11.179917 4.655730 12.619309 12.558668 48 H 9.812835 8.870173 4.630147 11.038684 10.193151 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078184 8.854899 0.000000 24 C 7.824603 2.538564 9.812299 0.000000 25 C 2.091044 7.662742 5.632866 7.947977 0.000000 26 C 8.829365 3.025449 11.106018 1.403795 9.023720 27 C 8.036906 3.778161 9.784889 1.403225 7.812258 28 C 9.876187 4.409443 12.213776 2.425971 9.857499 29 C 9.171705 4.960038 11.020403 2.426864 8.756774 30 C 10.036700 5.219097 12.180710 2.803780 9.740291 31 C 11.265904 6.624003 13.452539 4.232337 10.820544 32 H 4.950257 4.211220 4.844610 5.688424 6.038151 33 H 3.198082 3.824761 6.131997 4.665093 3.871317 34 H 2.646750 4.615210 5.107986 6.066490 4.137748 35 H 6.410845 4.871566 5.727244 4.901595 6.527969 36 H 6.153630 5.781594 4.315871 6.398564 6.582419 37 H 7.009737 4.634222 5.932767 5.355332 7.593267 38 H 3.677089 5.671035 5.124261 5.635899 3.138828 39 H 4.687615 7.285939 3.372894 7.435122 4.276387 40 H 5.058648 8.515409 2.162745 9.990324 6.336678 41 H 5.779241 9.439998 2.145544 9.850809 5.539164 42 H 1.081145 6.945186 5.176064 8.214222 3.150664 43 H 7.614912 1.080595 9.826306 2.948789 8.471263 44 H 3.136799 8.480334 6.223306 8.509490 1.081494 45 H 8.945786 2.727640 11.342263 2.165853 9.366092 46 H 7.472849 4.044677 8.889758 2.147374 7.148092 47 H 10.704991 5.068020 13.198549 3.408812 10.744987 48 H 9.528091 5.902219 11.180894 3.410001 8.893789 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141344 8.078520 7.520930 8.394569 33 H 5.708449 5.023789 6.822078 6.258372 7.064873 34 H 7.066121 6.560759 8.293990 7.866623 8.653654 35 H 6.255867 4.668973 7.193452 5.858922 7.028326 36 H 7.707186 6.350280 8.764371 7.592827 8.719449 37 H 6.542130 5.514562 7.633476 6.769531 7.737438 38 H 6.934639 5.331859 7.797821 6.407247 7.572444 39 H 8.812576 7.055140 9.703362 8.132264 9.405403 40 H 11.149427 10.262829 12.389803 11.595008 12.599710 41 H 11.223669 9.517518 12.161545 10.599234 11.882329 42 H 9.151784 8.583999 10.278354 9.774486 10.567609 43 H 2.916966 4.325222 4.253996 5.325393 5.300531 44 H 9.582601 8.226144 10.304286 9.050287 10.063771 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384824 3.251648 0.000000 34 H 10.016978 2.606217 1.778850 0.000000 35 H 8.269226 3.059450 4.266823 4.749618 0.000000 36 H 9.998130 2.496746 4.716833 4.526855 1.776020 37 H 9.044972 2.473781 4.854942 4.877592 1.774120 38 H 8.742521 4.034330 2.601248 3.460971 3.493049 39 H 10.555998 4.319701 4.530221 4.581097 3.546426 40 H 13.958621 4.494195 6.149632 4.650788 6.437655 41 H 13.028856 5.806660 6.602041 6.115929 5.556290 42 H 11.842608 4.914950 3.580114 2.546624 6.846559 43 H 6.634818 5.143026 4.667066 5.398033 5.927129 44 H 11.047540 6.969085 4.766396 5.189974 7.122487 45 H 4.580813 6.844864 5.865845 7.050657 6.737489 46 H 4.596481 5.573976 4.588243 6.089815 3.781725 47 H 2.676233 8.956401 7.684951 9.113115 8.222554 48 H 2.676185 8.049023 6.780414 8.413842 6.059040 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990474 4.822312 0.000000 39 H 3.172066 4.712610 2.411790 0.000000 40 H 4.930476 6.132240 6.056360 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300606 42 H 6.420134 7.187041 4.508410 5.357723 4.702283 43 H 6.815462 5.592502 6.667487 8.347232 9.355083 44 H 7.266484 8.339002 3.662842 4.660629 7.154876 45 H 8.032701 6.783860 7.431874 9.306696 11.177761 46 H 5.499923 4.866866 4.470438 6.054673 9.518185 47 H 9.758757 8.563472 8.810096 10.753459 13.285547 48 H 7.825620 7.159751 6.524790 8.119466 11.945114 41 42 43 44 45 41 H 0.000000 42 H 6.242877 0.000000 43 H 10.485524 7.610378 0.000000 44 H 5.806684 4.167878 9.291126 0.000000 45 H 11.654237 9.146099 2.249347 10.006655 0.000000 46 H 8.509549 8.080282 4.798977 7.538839 4.298494 47 H 13.206994 11.060131 4.700282 11.197258 2.451451 48 H 10.551841 10.217366 6.348167 9.072733 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741427 0.0622863 0.0594940 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.2520161778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-13842.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= 41761083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1915. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3440 3145. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1449 725. Error on total polarization charges = 0.01054 SCF Done: E(RAPF) = -1794.20957071 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 0.000000392 -0.000003177 -0.000002057 2 9 0.000000301 -0.000002321 -0.000000734 3 9 -0.000000153 0.000001437 -0.000000229 4 8 -0.000000211 0.000001519 0.000000639 5 7 0.000000101 -0.000001037 0.000002829 6 7 -0.000000040 -0.000000285 -0.000001224 7 7 -0.000000241 0.000000418 0.000003802 8 7 -0.000000072 -0.000001051 0.000005225 9 7 -0.000000299 0.000002402 0.000000004 10 6 -0.000000016 0.000000096 0.000000073 11 6 0.000000183 -0.000000395 -0.000001633 12 6 0.000000144 -0.000001394 0.000001318 13 6 -0.000000030 0.000000427 0.000000017 14 6 -0.000000024 0.000001123 -0.000002841 15 6 0.000000245 -0.000001006 -0.000001807 16 6 0.000000155 -0.000000739 -0.000000477 17 6 -0.000000284 0.000001994 0.000000315 18 6 0.000000252 -0.000001182 -0.000001603 19 6 0.000000010 -0.000000481 -0.000000521 20 6 -0.000000235 0.000002367 0.000000264 21 6 0.000000036 -0.000001848 0.000003843 22 6 0.000000435 -0.000002782 -0.000001843 23 6 -0.000000150 0.000001097 -0.000000153 24 6 0.000000099 -0.000000447 -0.000001153 25 6 -0.000000168 0.000000184 0.000005107 26 6 0.000000144 -0.000001367 -0.000001318 27 6 -0.000000125 0.000001191 -0.000000628 28 6 0.000000120 -0.000000638 -0.000000952 29 6 -0.000000268 0.000001968 -0.000000467 30 6 -0.000000158 0.000001015 -0.000000502 31 6 -0.000000118 0.000001824 -0.000000297 32 1 0.000000227 -0.000001339 -0.000002137 33 1 0.000000117 -0.000001504 0.000001427 34 1 0.000000265 -0.000002494 0.000000873 35 1 -0.000000167 0.000002057 -0.000002435 36 1 -0.000000086 0.000001571 -0.000002920 37 1 0.000000064 0.000000714 -0.000004106 38 1 -0.000000248 0.000001507 0.000001819 39 1 -0.000000383 0.000002950 0.000000646 40 1 0.000000203 -0.000001438 -0.000000830 41 1 -0.000000443 0.000003575 0.000000531 42 1 0.000000221 -0.000003050 0.000003470 43 1 0.000000540 -0.000003815 -0.000001979 44 1 -0.000000368 0.000001196 0.000006082 45 1 0.000000370 -0.000002676 -0.000001585 46 1 -0.000000191 0.000001929 -0.000000655 47 1 0.000000211 -0.000001356 -0.000001082 48 1 -0.000000358 0.000003263 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001643 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 0.000000022 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 1.27D-11 DEPred=-1.89D-11 R=-6.75D-01 Trust test=-6.75D-01 RLast= 7.11D-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 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00048 0.00211 0.00309 0.00350 0.00507 Eigenvalues --- 0.00568 0.01000 0.01216 0.01381 0.01493 Eigenvalues --- 0.01775 0.01816 0.01872 0.01960 0.02061 Eigenvalues --- 0.02110 0.02131 0.02153 0.02165 0.02168 Eigenvalues --- 0.02184 0.02193 0.02199 0.02227 0.02237 Eigenvalues --- 0.02249 0.02261 0.02268 0.02296 0.02349 Eigenvalues --- 0.02453 0.02506 0.02976 0.03775 0.04230 Eigenvalues --- 0.04769 0.04923 0.05216 0.05564 0.05608 Eigenvalues --- 0.05669 0.05922 0.06079 0.06321 0.06770 Eigenvalues --- 0.06886 0.07996 0.08992 0.09315 0.12447 Eigenvalues --- 0.13794 0.14874 0.15242 0.15831 0.15938 Eigenvalues --- 0.15971 0.15999 0.16007 0.16009 0.16013 Eigenvalues --- 0.16063 0.16128 0.16283 0.16440 0.17329 Eigenvalues --- 0.17827 0.18639 0.20120 0.20850 0.21800 Eigenvalues --- 0.22415 0.22607 0.23051 0.23506 0.23959 Eigenvalues --- 0.24010 0.24286 0.24600 0.24832 0.24983 Eigenvalues --- 0.25114 0.25826 0.26111 0.26409 0.27357 Eigenvalues --- 0.27695 0.28939 0.29415 0.30980 0.31842 Eigenvalues --- 0.32343 0.33132 0.33412 0.34421 0.34479 Eigenvalues --- 0.34514 0.34662 0.34757 0.34838 0.35258 Eigenvalues --- 0.35394 0.35406 0.35452 0.35488 0.35534 Eigenvalues --- 0.35610 0.35673 0.35931 0.36052 0.36298 Eigenvalues --- 0.37788 0.40804 0.41635 0.42052 0.42250 Eigenvalues --- 0.42883 0.43206 0.44879 0.45062 0.45507 Eigenvalues --- 0.46347 0.46982 0.47296 0.47547 0.47618 Eigenvalues --- 0.47727 0.48598 0.49842 0.50794 0.51803 Eigenvalues --- 0.53077 0.54607 0.55702 0.56440 0.61080 Eigenvalues --- 0.62110 0.65230 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-5.68191817D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78019 0.21981 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30688 0.00000 0.00000 0.00000 0.00000 3.30688 R2 3.23515 0.00000 -0.00000 0.00000 0.00000 3.23515 R3 2.55508 0.00000 0.00000 0.00000 0.00000 2.55508 R4 2.53426 -0.00000 -0.00000 -0.00000 -0.00000 2.53426 R5 2.65697 -0.00000 -0.00000 -0.00000 -0.00000 2.65697 R6 1.84694 -0.00000 -0.00000 -0.00000 -0.00000 1.84694 R7 2.55387 -0.00000 -0.00000 -0.00000 -0.00000 2.55387 R8 2.73982 0.00000 -0.00000 0.00000 0.00000 2.73982 R9 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R10 2.45486 -0.00000 -0.00000 -0.00000 -0.00000 2.45486 R11 2.60333 -0.00000 0.00000 0.00000 0.00000 2.60333 R12 2.50141 -0.00000 -0.00000 -0.00000 -0.00000 2.50141 R13 2.50294 0.00000 0.00000 0.00000 0.00000 2.50294 R14 2.55784 0.00000 0.00000 0.00000 0.00000 2.55784 R15 2.19853 -0.00000 0.00000 -0.00000 -0.00000 2.19853 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 -0.00000 -0.00000 -0.00000 2.92390 R18 2.90091 0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84577 -0.00000 -0.00000 -0.00000 -0.00000 2.84577 R21 2.06763 0.00000 0.00000 0.00000 0.00000 2.06763 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 -0.00000 0.00000 -0.00000 -0.00000 2.05945 R24 2.63803 -0.00000 -0.00000 -0.00000 -0.00000 2.63803 R25 2.64011 0.00000 0.00000 0.00000 0.00000 2.64011 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R29 2.61792 0.00000 0.00000 0.00000 0.00000 2.61792 R30 2.63013 -0.00000 -0.00000 -0.00000 -0.00000 2.63013 R31 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R32 2.59609 0.00000 -0.00000 -0.00000 -0.00000 2.59609 R33 2.77843 -0.00000 -0.00000 -0.00000 -0.00000 2.77843 R34 2.62128 -0.00000 -0.00000 -0.00000 -0.00000 2.62128 R35 2.04741 0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65279 -0.00000 0.00000 -0.00000 -0.00000 2.65279 R41 2.65171 -0.00000 0.00000 -0.00000 -0.00000 2.65171 R42 2.04373 -0.00000 -0.00000 -0.00000 -0.00000 2.04373 R43 2.61718 0.00000 0.00000 0.00000 0.00000 2.61718 R44 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R45 2.61889 0.00000 -0.00000 0.00000 0.00000 2.61889 R46 2.04852 -0.00000 0.00000 -0.00000 0.00000 2.04852 R47 2.65181 -0.00000 -0.00000 0.00000 -0.00000 2.65181 R48 2.04984 0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64954 0.00000 -0.00000 0.00000 0.00000 2.64954 R50 2.05010 0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69958 0.00000 -0.00000 0.00000 0.00000 2.69958 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86956 A3 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A4 1.91030 -0.00000 -0.00000 -0.00000 -0.00000 1.91030 A5 2.27454 -0.00000 0.00000 -0.00000 -0.00000 2.27454 A6 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A7 1.79363 0.00000 0.00000 0.00000 0.00000 1.79363 A8 1.79182 -0.00000 -0.00000 -0.00000 -0.00000 1.79182 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90486 -0.00000 -0.00000 -0.00000 -0.00000 1.90486 A11 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A12 1.91908 0.00000 -0.00000 0.00000 0.00000 1.91908 A13 1.90851 -0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.92571 -0.00000 -0.00000 -0.00000 -0.00000 1.92571 A15 1.94263 -0.00000 0.00000 0.00000 0.00000 1.94263 A16 1.97257 0.00000 -0.00000 -0.00000 -0.00000 1.97257 A17 1.85446 -0.00000 -0.00000 -0.00000 -0.00000 1.85446 A18 1.92018 -0.00000 -0.00000 0.00000 0.00000 1.92018 A19 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A20 1.87149 0.00000 0.00000 0.00000 0.00000 1.87149 A21 1.94720 -0.00000 -0.00000 -0.00000 -0.00000 1.94720 A22 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A23 1.87693 0.00000 0.00000 -0.00000 -0.00000 1.87693 A24 1.89620 0.00000 0.00000 0.00000 0.00000 1.89620 A25 1.94532 0.00000 0.00000 0.00000 0.00000 1.94532 A26 1.90526 -0.00000 0.00000 0.00000 0.00000 1.90526 A27 2.14809 0.00000 0.00000 0.00000 0.00000 2.14809 A28 2.10608 0.00000 -0.00000 0.00000 0.00000 2.10608 A29 2.02901 -0.00000 -0.00000 -0.00000 -0.00000 2.02901 A30 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A31 1.93087 0.00000 0.00000 0.00000 0.00000 1.93087 A32 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A33 1.89931 -0.00000 0.00000 -0.00000 -0.00000 1.89931 A34 1.89615 -0.00000 -0.00000 -0.00000 -0.00000 1.89615 A35 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98167 0.00000 -0.00000 -0.00000 -0.00000 1.98167 A37 2.10793 -0.00000 0.00000 0.00000 0.00000 2.10793 A38 2.19322 0.00000 -0.00000 -0.00000 -0.00000 2.19322 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04180 -0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 2.13459 0.00000 -0.00000 -0.00000 -0.00000 2.13459 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09188 -0.00000 -0.00000 -0.00000 -0.00000 2.09188 A45 1.99993 -0.00000 -0.00000 -0.00000 -0.00000 1.99993 A46 2.07776 0.00000 -0.00000 0.00000 0.00000 2.07776 A47 2.20549 -0.00000 0.00000 -0.00000 0.00000 2.20549 A48 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A49 2.11038 -0.00000 -0.00000 -0.00000 -0.00000 2.11038 A50 2.12410 0.00000 0.00000 0.00000 0.00000 2.12410 A51 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 A52 2.12109 -0.00000 -0.00000 -0.00000 -0.00000 2.12109 A53 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09564 A54 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A55 2.14405 -0.00000 -0.00000 -0.00000 -0.00000 2.14405 A56 2.21205 0.00000 0.00000 0.00000 0.00000 2.21205 A57 1.92312 -0.00000 0.00000 0.00000 0.00000 1.92312 A58 2.10529 0.00000 0.00000 -0.00000 -0.00000 2.10529 A59 2.25477 0.00000 -0.00000 -0.00000 -0.00000 2.25477 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08490 0.00000 -0.00000 -0.00000 -0.00000 2.08490 A62 2.12927 -0.00000 -0.00000 -0.00000 -0.00000 2.12927 A63 2.12541 -0.00000 0.00000 -0.00000 -0.00000 2.12541 A64 2.08616 0.00000 -0.00000 0.00000 0.00000 2.08616 A65 2.07161 0.00000 0.00000 -0.00000 -0.00000 2.07161 A66 2.00193 0.00000 -0.00000 -0.00000 -0.00000 2.00193 A67 2.12295 0.00000 0.00000 0.00000 0.00000 2.12295 A68 2.15830 -0.00000 -0.00000 -0.00000 -0.00000 2.15830 A69 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11003 A70 2.10215 -0.00000 -0.00000 -0.00000 -0.00000 2.10215 A71 2.07100 -0.00000 0.00000 -0.00000 0.00000 2.07100 A72 2.11091 0.00000 -0.00000 0.00000 0.00000 2.11091 A73 2.07398 0.00000 -0.00000 0.00000 0.00000 2.07398 A74 2.09829 -0.00000 0.00000 -0.00000 -0.00000 2.09829 A75 2.09139 -0.00000 0.00000 -0.00000 -0.00000 2.09139 A76 2.09843 0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.09337 -0.00000 0.00000 -0.00000 -0.00000 2.09337 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09963 0.00000 -0.00000 0.00000 0.00000 2.09963 A80 2.09306 -0.00000 0.00000 -0.00000 -0.00000 2.09306 A81 2.09193 -0.00000 0.00000 -0.00000 0.00000 2.09193 A82 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09624 0.00000 -0.00000 0.00000 -0.00000 2.09624 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A85 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D1 0.00711 -0.00000 -0.00000 0.00000 0.00000 0.00711 D2 3.12093 -0.00000 -0.00000 0.00000 -0.00000 3.12093 D3 -0.00374 0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14047 0.00000 -0.00000 -0.00000 -0.00000 3.14047 D5 -2.80481 -0.00000 0.00000 0.00000 0.00000 -2.80481 D6 -0.72556 0.00000 0.00000 0.00000 0.00000 -0.72556 D7 1.39687 0.00000 0.00000 -0.00000 0.00000 1.39687 D8 3.11396 -0.00000 -0.00000 -0.00000 -0.00000 3.11396 D9 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D10 -0.98121 -0.00000 -0.00000 -0.00000 -0.00000 -0.98121 D11 1.10597 -0.00000 -0.00000 -0.00000 -0.00000 1.10597 D12 -3.11945 0.00000 -0.00000 -0.00000 -0.00000 -3.11946 D13 2.12778 -0.00000 -0.00000 -0.00000 -0.00000 2.12778 D14 -2.06823 -0.00000 -0.00000 -0.00000 -0.00000 -2.06823 D15 -0.01046 -0.00000 -0.00000 -0.00000 -0.00000 -0.01047 D16 -0.00372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00372 D17 -3.13848 -0.00000 -0.00000 -0.00000 -0.00000 -3.13848 D18 -3.11543 0.00000 0.00000 0.00000 0.00000 -3.11543 D19 0.03299 0.00000 0.00000 0.00000 0.00000 0.03300 D20 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D21 -3.12057 0.00000 0.00000 0.00000 0.00000 -3.12057 D22 0.00547 -0.00000 -0.00000 -0.00000 -0.00000 0.00547 D23 -3.13711 -0.00000 0.00000 -0.00000 -0.00000 -3.13711 D24 0.00594 0.00000 -0.00000 0.00000 0.00000 0.00594 D25 -3.14028 -0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D26 0.00682 0.00000 0.00000 0.00000 0.00000 0.00682 D27 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13822 0.00000 0.00000 0.00000 0.00000 3.13822 D30 -0.92454 -0.00000 -0.00000 -0.00000 -0.00000 -0.92454 D31 1.24660 -0.00000 -0.00000 -0.00000 -0.00000 1.24659 D32 -2.98885 -0.00000 -0.00000 -0.00000 -0.00000 -2.98885 D33 -2.99464 0.00000 -0.00000 -0.00000 -0.00000 -2.99464 D34 -0.82350 -0.00000 -0.00000 -0.00000 -0.00000 -0.82351 D35 1.22424 0.00000 -0.00000 -0.00000 -0.00000 1.22423 D36 1.17167 -0.00000 -0.00000 -0.00000 -0.00000 1.17167 D37 -2.94038 -0.00000 -0.00000 -0.00000 -0.00000 -2.94039 D38 -0.89264 0.00000 -0.00000 -0.00000 -0.00000 -0.89265 D39 1.15748 -0.00000 -0.00000 0.00000 0.00000 1.15748 D40 -0.92716 -0.00000 -0.00000 0.00000 0.00000 -0.92716 D41 -3.02719 -0.00000 -0.00000 0.00000 0.00000 -3.02719 D42 -3.07503 0.00000 -0.00000 0.00000 0.00000 -3.07503 D43 1.12353 0.00000 -0.00000 0.00000 0.00000 1.12353 D44 -0.97651 -0.00000 -0.00000 0.00000 0.00000 -0.97651 D45 -0.96848 0.00000 -0.00000 0.00000 0.00000 -0.96848 D46 -3.05311 0.00000 -0.00000 0.00000 0.00000 -3.05311 D47 1.13004 -0.00000 -0.00000 0.00000 0.00000 1.13004 D48 -3.09943 0.00000 -0.00000 -0.00000 -0.00000 -3.09943 D49 0.04713 0.00000 -0.00000 -0.00000 -0.00000 0.04713 D50 1.12353 0.00000 -0.00000 -0.00000 -0.00000 1.12353 D51 -2.01309 0.00000 -0.00000 -0.00000 -0.00000 -2.01309 D52 -0.98933 -0.00000 -0.00000 -0.00000 -0.00000 -0.98933 D53 2.15723 -0.00000 -0.00000 -0.00000 -0.00000 2.15723 D54 1.12786 0.00000 -0.00000 -0.00000 -0.00000 1.12785 D55 -0.97541 0.00000 -0.00000 -0.00000 -0.00000 -0.97541 D56 -3.06324 0.00000 -0.00000 -0.00000 -0.00000 -3.06325 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07253 D58 3.10739 -0.00000 -0.00000 -0.00000 -0.00000 3.10739 D59 1.01956 -0.00000 -0.00000 -0.00000 -0.00000 1.01956 D60 -3.11782 -0.00000 -0.00000 -0.00000 -0.00000 -3.11782 D61 1.06210 -0.00000 -0.00000 -0.00000 -0.00000 1.06210 D62 -1.02574 -0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.92718 0.00000 -0.00000 -0.00000 -0.00000 1.92718 D64 -1.24575 0.00000 -0.00000 -0.00000 -0.00001 -1.24575 D65 -2.17267 0.00000 -0.00000 -0.00000 -0.00000 -2.17267 D66 0.93759 -0.00000 -0.00000 -0.00000 -0.00000 0.93758 D67 -0.11052 0.00000 -0.00000 -0.00000 -0.00000 -0.11053 D68 2.99973 -0.00000 -0.00000 -0.00000 -0.00000 2.99973 D69 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D72 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D73 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D74 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12904 -0.00000 -0.00000 -0.00000 -0.00000 -3.12904 D77 -3.13847 0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D79 0.00210 0.00000 -0.00000 -0.00000 -0.00000 0.00210 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D82 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D83 3.13228 0.00000 -0.00000 0.00000 0.00000 3.13228 D84 -0.00788 0.00000 0.00000 0.00000 0.00000 -0.00788 D85 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.14054 0.00000 -0.00000 0.00000 0.00000 -3.14054 D88 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D89 -3.12054 0.00000 0.00001 0.00000 0.00001 -3.12053 D90 0.02137 0.00000 0.00001 0.00000 0.00001 0.02138 D91 0.01994 0.00000 0.00001 0.00000 0.00001 0.01995 D92 -3.12134 0.00000 0.00001 0.00000 0.00001 -3.12133 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00216 -0.00000 -0.00000 -0.00000 -0.00000 -0.00216 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D104 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D105 3.14126 -0.00000 -0.00000 0.00000 0.00000 3.14126 D106 0.00064 0.00000 -0.00000 0.00000 -0.00000 0.00064 D107 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D108 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D109 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D110 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D111 3.13988 -0.00000 -0.00000 -0.00000 -0.00000 3.13988 D112 -0.00100 -0.00000 -0.00000 -0.00000 -0.00000 -0.00100 D113 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D114 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D115 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D116 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D120 -0.00050 -0.00000 -0.00000 0.00000 -0.00000 -0.00050 D121 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D122 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D123 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 D124 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.381774D-12 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7499 -DE/DX = 0.0 ! ! R2 R(1,22) 1.712 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3521 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3411 -DE/DX = 0.0 ! ! R5 R(4,10) 1.406 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9774 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3514 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4498 -DE/DX = 0.0 ! ! R9 R(5,21) 1.342 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2991 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3776 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3237 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3245 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3536 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1634 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5621 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5473 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5351 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5312 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5059 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0941 -DE/DX = 0.0 ! ! R22 R(12,33) 1.093 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0898 -DE/DX = 0.0 ! ! R24 R(13,16) 1.396 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3971 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0931 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3853 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3918 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0841 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3738 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4703 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3871 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0834 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3863 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0842 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0811 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0806 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4038 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4032 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0815 -DE/DX = 0.0 ! ! R43 R(26,28) 1.385 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0849 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3859 -DE/DX = 0.0 ! ! R46 R(27,46) 1.084 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4033 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0847 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4021 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0849 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4286 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.5653 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.1182 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.2049 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4521 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3217 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.1168 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7673 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6638 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.3416 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.1403 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6687 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9552 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3497 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.3351 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.3047 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.02 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2525 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0185 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.7857 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.2284 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.5664 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.3976 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5404 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6443 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4588 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.1636 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.0764 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6695 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2535 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.383 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.6306 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9877 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8227 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6414 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3189 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.5413 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.7753 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.662 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.35 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9867 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6632 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.3028 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8397 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8558 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5878 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.0471 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.3651 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3823 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9157 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.702 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.3991 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5297 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0711 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4128 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8449 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.741 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1869 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.6241 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1888 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5454 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4561 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.9985 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7773 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.5281 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.6946 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.702 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6359 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6615 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8958 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4444 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.6597 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9461 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8305 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2234 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8276 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2309 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9415 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.777 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.2997 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9233 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.8589 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.0355 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1056 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9978 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9987 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4075 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.8163 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2142 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.9358 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.704 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.5713 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.035 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.4169 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.0727 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.2193 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.3672 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.7316 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.9126 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -118.5009 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.5997 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.2132 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8216 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -178.501 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.8905 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4784 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.7957 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.3133 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.7434 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3403 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9249 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.3908 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9802 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4642 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.807 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.9722 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.4246 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.2486 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.5802 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.1834 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.1434 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.1315 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.4717 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.1449 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.3185 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.1221 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -173.4452 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.1861 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 64.3733 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.9498 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -55.4897 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.9303 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.7465 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.5841 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.7003 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.3737 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.3418 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.6842 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.6002 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6213 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.887 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5111 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.4513 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.0404 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.4163 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.638 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.8536 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.7704 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.419 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.3765 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.4849 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.7196 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.3326 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.8718 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0703 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9895 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6569 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2833 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9779 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4537 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2437 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2805 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.821 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1796 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1205 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8789 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0486 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9661 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4663 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4512 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) -0.001 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.8325 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.9395 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.106 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -178.7932 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 1.2251 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 1.1428 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -178.8389 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9911 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0956 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0082 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.905 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9577 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1298 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1235 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.789 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.967 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.1139 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.0149 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.9042 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.981 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.0365 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.0013 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9458 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0184 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9779 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.9021 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.0574 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0084 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9883 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9353 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0446 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0084 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9884 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.968 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0288 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0049 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9983 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9849 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0183 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751642 -1.713786 2.562424 2 9 0 -3.569248 -1.143965 1.731349 3 9 0 -7.010173 -1.112391 -1.438999 4 8 0 -0.873668 0.291273 -1.258016 5 7 0 -2.131468 2.040654 0.731697 6 7 0 1.550472 -1.017446 0.229470 7 7 0 -1.824197 2.743506 -0.380957 8 7 0 -3.485739 3.761323 0.752652 9 7 0 8.661938 0.927545 -1.671010 10 6 0 -1.561457 -0.209438 -0.138601 11 6 0 -0.886586 -1.561872 0.255932 12 6 0 -1.438701 0.801549 1.026237 13 6 0 -3.038261 -0.457414 -0.476343 14 6 0 -0.805191 -2.513040 -0.941187 15 6 0 0.478583 -1.382896 0.865903 16 6 0 -3.968997 -0.908063 0.461429 17 6 0 -3.519366 -0.241664 -1.770111 18 6 0 2.652344 -0.968156 1.054877 19 6 0 -5.304112 -1.135610 0.170108 20 6 0 -4.850932 -0.455908 -2.113845 21 6 0 -3.122962 2.659228 1.391461 22 6 0 2.404349 -1.315413 2.360718 23 6 0 -5.722299 -0.899860 -1.131293 24 6 0 3.949165 -0.565486 0.491103 25 6 0 -2.666644 3.762965 -0.324932 26 6 0 5.113452 -0.519668 1.274031 27 6 0 4.034992 -0.215440 -0.865047 28 6 0 6.325588 -0.136963 0.724160 29 6 0 5.242177 0.168881 -1.426838 30 6 0 6.397475 0.210531 -0.633512 31 6 0 7.645521 0.605703 -1.205350 32 1 0 -1.526743 -2.011920 1.020654 33 1 0 -0.380797 1.026752 1.183421 34 1 0 -1.859963 0.400827 1.948007 35 1 0 -0.152248 -2.099655 -1.711251 36 1 0 -1.796757 -2.677390 -1.370577 37 1 0 -0.403616 -3.479053 -0.624247 38 1 0 -1.072805 1.246463 -1.314447 39 1 0 -2.815691 0.097144 -2.521984 40 1 0 -5.988983 -1.484020 0.933920 41 1 0 -5.210752 -0.284924 -3.122155 42 1 0 -3.536291 2.282149 2.316579 43 1 0 3.087457 -1.360521 3.196789 44 1 0 -2.681038 4.529538 -1.087682 45 1 0 5.079863 -0.785902 2.325185 46 1 0 3.137086 -0.249188 -1.471472 47 1 0 7.218663 -0.105712 1.339036 48 1 0 5.296509 0.437547 -2.476505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436831 0.000000 3 F 8.753218 4.678896 0.000000 4 O 4.610602 4.273448 6.297596 0.000000 5 N 5.075402 3.634324 6.201240 2.932807 0.000000 6 N 2.562361 5.336963 8.722238 3.130784 4.812576 7 N 5.930083 4.755993 6.548415 2.772397 1.351449 8 N 7.155941 5.002666 6.401411 4.786120 2.189792 9 N 9.352613 12.863479 15.806019 9.565730 11.113488 10 C 3.861221 2.898496 5.674052 1.406006 2.478961 11 C 2.833156 3.090012 6.369705 2.392979 3.841130 12 C 3.672109 2.970090 6.386067 2.407791 1.449849 13 C 5.017564 2.372172 4.139056 2.420126 2.919243 14 C 3.916354 4.081277 6.380551 2.822984 5.029282 15 C 1.749924 4.146205 7.840102 3.023649 4.307096 16 C 5.229513 1.352089 3.591953 3.738444 3.484895 17 C 6.259354 3.616193 3.612967 2.746995 3.659820 18 C 2.537978 6.260729 9.980203 4.400954 5.660587 19 C 6.536789 2.333944 2.345295 4.868713 4.524346 20 C 7.405308 4.111162 2.355570 4.136345 4.661054 21 C 5.958772 3.844343 6.111221 4.205504 1.342007 22 C 1.711966 6.009106 10.154422 5.140240 5.872864 23 C 7.497862 3.590255 1.341071 4.994405 5.001143 24 C 3.979085 7.641949 11.141431 5.201266 6.619966 25 C 7.072221 5.396382 6.623932 4.017220 2.090271 26 C 4.702262 8.717119 12.437610 6.550915 7.703132 27 C 4.977247 8.088751 11.096378 4.950366 6.757573 28 C 6.077373 9.996813 13.545229 7.479418 8.732919 29 C 6.294724 9.451926 12.319167 6.119398 7.907809 30 C 6.767011 10.332608 13.496813 7.298359 8.829270 31 C 8.191564 11.724187 14.757906 8.525151 10.069793 32 H 2.767124 2.330292 6.076763 3.305078 4.107621 33 H 3.270262 3.895954 7.443228 2.597011 2.072897 34 H 3.416076 2.314083 6.347149 3.356093 2.059650 35 H 4.385227 4.943756 6.933970 2.538189 5.198795 36 H 4.784493 3.887809 5.443675 3.110904 5.176053 37 H 3.821735 4.585051 7.064807 3.852008 5.940642 38 H 5.207860 4.606869 6.389995 0.977358 2.436844 39 H 6.469662 4.494333 4.497723 2.325243 3.851212 40 H 6.938360 2.570340 2.609920 5.841463 5.229211 41 H 8.360994 5.195092 2.599159 4.755767 5.453667 42 H 5.866371 3.475894 6.139636 4.881689 2.131596 43 H 2.446067 6.819540 11.113695 6.185807 6.699391 44 H 8.005352 6.397225 7.120126 4.610693 3.131567 45 H 4.432917 8.676864 12.666675 7.031654 7.907712 46 H 4.909960 7.485559 10.183960 4.052630 6.152641 47 H 6.775318 10.844856 14.532400 8.508119 9.612528 48 H 7.118628 9.940264 12.447214 6.291041 8.248476 6 7 8 9 10 6 N 0.000000 7 N 5.089771 0.000000 8 N 6.962310 2.254271 0.000000 9 N 7.613657 10.720120 12.707103 0.000000 10 C 3.236117 2.974499 4.501570 10.399943 0.000000 11 C 2.497268 4.452081 5.944638 10.054084 1.562109 12 C 3.588696 2.428991 3.609082 10.455330 1.547260 13 C 4.676353 3.424754 4.416831 11.842297 1.535094 14 C 3.025952 5.383633 7.030082 10.099346 2.553951 15 C 1.299056 4.887192 6.495511 8.873633 2.558866 16 C 5.525423 4.317840 4.703351 12.940528 2.577666 17 C 5.504854 3.703321 4.731740 12.237690 2.548779 18 C 1.377625 5.989781 7.754700 6.865811 4.444790 19 C 6.855859 5.240326 5.256024 14.237165 3.867889 20 C 6.839913 4.732893 5.278787 13.590721 3.844864 21 C 6.058807 2.198944 1.324499 12.298834 3.606748 22 C 2.315191 6.470873 7.940545 7.774517 4.816367 23 C 7.399912 5.388165 5.502552 14.509893 4.332982 24 C 2.454883 6.711306 8.606246 5.395748 5.557900 25 C 6.398731 1.323689 1.353553 11.755353 4.127486 26 C 3.746161 7.843358 9.620021 4.833161 6.829801 27 C 2.830905 6.581778 8.659849 4.833696 5.643403 28 C 4.880749 8.714206 10.557442 3.511203 7.934424 29 C 4.216564 7.593168 9.686708 3.511404 6.934847 30 C 5.074062 8.606720 10.592803 2.591969 7.985356 31 C 6.468612 9.742965 11.734421 1.163411 9.304345 32 H 3.329294 4.966595 6.102444 10.940509 2.143366 33 H 2.969607 2.734580 4.159820 9.483073 2.160987 34 H 4.073811 3.303558 3.919815 11.139350 2.194416 35 H 2.799434 5.293516 7.178721 9.319627 2.834082 36 H 4.064419 5.510555 6.986972 11.066622 2.768378 37 H 3.256808 6.387290 7.988640 10.134006 3.502403 38 H 3.793487 1.917584 4.052118 9.746490 1.934177 39 H 5.279790 3.545460 4.959678 11.539050 2.710647 40 H 7.586654 6.078348 5.814869 15.074840 4.730523 41 H 7.581828 5.306064 5.861903 14.000980 4.714302 42 H 6.412372 3.228129 2.153226 12.904752 4.016950 43 H 3.359316 7.332642 8.684123 7.746325 5.836284 44 H 7.099972 2.103223 2.150471 11.915441 4.961059 45 H 4.111233 8.212549 9.824441 5.633537 7.107016 46 H 2.449646 5.895742 8.055602 5.652301 4.884100 47 H 5.847289 9.635857 11.396579 3.494430 8.904194 48 H 4.844801 7.772594 9.929895 3.495001 7.274344 11 12 13 14 15 11 C 0.000000 12 C 2.546362 0.000000 13 C 2.527007 2.530085 0.000000 14 C 1.531157 3.906225 3.070551 0.000000 15 C 1.505916 2.910925 3.876382 2.488147 0.000000 16 C 3.157682 3.105508 1.395984 3.814833 4.491106 17 C 3.574819 3.638272 1.397084 3.634970 4.922863 18 C 3.676253 4.457502 5.915107 4.280828 2.221027 19 C 4.438874 4.407600 2.451923 4.834519 5.829651 20 C 4.749215 4.804647 2.442783 4.687743 6.175915 21 C 4.910040 2.533988 3.634463 6.129083 5.439311 22 C 3.914219 4.586000 6.197345 4.757944 2.438770 23 C 5.074128 5.089101 2.797995 5.178459 6.532462 24 C 4.942932 5.584287 7.054911 5.333697 3.585189 25 C 5.644457 3.479006 4.239412 6.575181 6.147392 26 C 6.174396 6.688627 8.337753 6.626542 4.732203 27 C 5.224118 5.879842 7.088058 5.358371 4.123978 28 C 7.366482 7.826637 9.445929 7.698515 5.979960 29 C 6.587029 7.145067 8.358310 6.633190 5.509674 30 C 7.549176 8.031795 9.460654 7.706549 6.310352 31 C 8.923596 9.356357 10.761267 9.011707 7.720726 32 H 1.094141 2.814852 2.634801 2.149553 2.107356 33 H 2.795895 1.092971 3.466941 4.150204 2.577936 34 H 2.768170 1.089816 2.828858 4.236815 3.133913 35 H 2.167550 4.191156 3.542743 1.090972 2.748348 36 H 2.172171 4.239804 2.696160 1.092973 3.443070 37 H 2.164153 4.703090 4.011675 1.093112 2.718951 38 H 3.222967 2.410525 2.732880 3.787453 3.751568 39 H 3.767041 3.870679 2.131130 3.654324 4.951821 40 H 5.147833 5.092879 3.427757 5.607727 6.468714 41 H 5.633869 5.711213 3.427796 5.397229 7.034108 42 H 5.103303 2.873507 3.943812 6.408259 5.626387 43 H 4.947948 5.465523 7.199439 5.796883 3.498535 44 H 6.490811 4.462057 5.036966 7.289593 6.982591 45 H 6.362582 6.833663 8.594208 6.948817 4.863917 46 H 4.571323 5.317935 6.258479 4.576874 3.717022 47 H 8.305936 8.710391 10.422274 8.681986 6.876317 48 H 7.049436 7.600313 8.618004 6.949382 6.139879 16 17 18 19 20 16 C 0.000000 17 C 2.371925 0.000000 18 C 6.648154 6.826299 0.000000 19 C 1.385344 2.783685 8.007250 0.000000 20 C 2.759401 1.391805 8.161026 2.425656 0.000000 21 C 3.782367 4.309043 6.828277 4.544218 4.997712 22 C 6.662790 7.301170 1.373794 8.015701 8.567354 23 C 2.368734 2.386258 8.655556 1.387120 1.386284 24 C 7.925625 7.810052 1.470282 9.276379 9.178206 25 C 4.912534 4.341973 7.251139 5.585457 5.076437 26 C 9.126996 9.158037 2.511219 10.493982 10.524767 27 C 8.142672 7.608427 2.482822 9.441246 8.976467 28 C 10.326767 10.156549 3.780605 11.685640 11.535623 29 C 9.464200 8.777871 3.762844 10.745982 10.135738 30 C 10.483983 9.992001 4.273870 11.806144 11.364954 31 C 11.830750 11.211230 5.702409 13.138380 12.574327 32 H 2.737853 3.859109 4.307596 3.969869 4.826644 33 H 4.140044 4.492533 3.632647 5.471896 5.749118 34 H 2.893291 4.121992 4.799241 4.169379 5.116496 35 H 4.550604 3.846177 4.098475 5.568715 4.994158 36 H 3.347445 3.009945 5.347786 4.129446 3.849079 37 H 4.527761 4.636980 4.296854 5.489771 5.580047 38 H 4.022890 2.899623 4.939126 5.077611 4.220349 39 H 3.352806 1.084095 6.620287 3.867722 2.148174 40 H 2.152978 3.867071 8.657556 1.083442 3.411898 41 H 3.843479 2.165798 8.929876 3.401673 1.084156 42 H 3.715679 4.803224 7.103209 4.406087 5.371583 43 H 7.581586 8.340986 2.220599 8.923553 9.593705 44 H 5.798801 4.892124 7.953626 6.368395 5.533184 45 H 9.239609 9.540146 2.745860 10.611012 10.882765 46 H 7.393689 6.663152 2.671016 8.644903 8.016471 47 H 11.250675 11.179917 4.655730 12.619309 12.558668 48 H 9.812835 8.870173 4.630147 11.038684 10.193151 21 22 23 24 25 21 C 0.000000 22 C 6.876656 0.000000 23 C 5.078184 8.854899 0.000000 24 C 7.824603 2.538564 9.812299 0.000000 25 C 2.091044 7.662742 5.632866 7.947977 0.000000 26 C 8.829365 3.025449 11.106018 1.403795 9.023720 27 C 8.036906 3.778161 9.784889 1.403225 7.812258 28 C 9.876187 4.409443 12.213776 2.425971 9.857499 29 C 9.171705 4.960038 11.020403 2.426864 8.756774 30 C 10.036700 5.219097 12.180710 2.803780 9.740291 31 C 11.265904 6.624003 13.452539 4.232337 10.820544 32 H 4.950257 4.211220 4.844610 5.688424 6.038151 33 H 3.198082 3.824761 6.131997 4.665093 3.871317 34 H 2.646750 4.615210 5.107986 6.066490 4.137748 35 H 6.410845 4.871566 5.727244 4.901595 6.527969 36 H 6.153630 5.781594 4.315871 6.398564 6.582419 37 H 7.009737 4.634222 5.932767 5.355332 7.593267 38 H 3.677089 5.671035 5.124261 5.635899 3.138828 39 H 4.687615 7.285939 3.372894 7.435122 4.276387 40 H 5.058648 8.515409 2.162745 9.990324 6.336678 41 H 5.779241 9.439998 2.145544 9.850809 5.539164 42 H 1.081145 6.945186 5.176064 8.214222 3.150664 43 H 7.614912 1.080595 9.826306 2.948789 8.471263 44 H 3.136799 8.480334 6.223306 8.509490 1.081494 45 H 8.945786 2.727640 11.342263 2.165853 9.366092 46 H 7.472849 4.044677 8.889758 2.147374 7.148092 47 H 10.704991 5.068020 13.198549 3.408812 10.744987 48 H 9.528091 5.902219 11.180894 3.410001 8.893789 26 27 28 29 30 26 C 0.000000 27 C 2.414805 0.000000 28 C 1.384953 2.789008 0.000000 29 C 2.790226 1.385859 2.427779 0.000000 30 C 2.412597 2.411718 1.403279 1.402075 0.000000 31 C 3.718220 3.718332 2.452913 2.452739 1.428558 32 H 6.810522 6.141344 8.078520 7.520930 8.394569 33 H 5.708449 5.023789 6.822078 6.258372 7.064873 34 H 7.066121 6.560759 8.293990 7.866623 8.653654 35 H 6.255867 4.668973 7.193452 5.858922 7.028326 36 H 7.707186 6.350280 8.764371 7.592827 8.719449 37 H 6.542130 5.514562 7.633476 6.769531 7.737438 38 H 6.934639 5.331859 7.797821 6.407247 7.572444 39 H 8.812576 7.055140 9.703362 8.132264 9.405403 40 H 11.149427 10.262829 12.389803 11.595008 12.599710 41 H 11.223669 9.517518 12.161545 10.599234 11.882329 42 H 9.151784 8.583999 10.278354 9.774486 10.567609 43 H 2.916966 4.325222 4.253996 5.325393 5.300531 44 H 9.582601 8.226144 10.304286 9.050287 10.063771 45 H 1.084866 3.405108 2.129844 3.875001 3.388638 46 H 3.393666 1.084032 3.872976 2.146668 3.397596 47 H 2.146508 3.873730 1.084727 3.410566 2.159931 48 H 3.875086 2.148165 3.410766 1.084866 2.158770 31 32 33 34 35 31 C 0.000000 32 H 9.794767 0.000000 33 H 8.384824 3.251648 0.000000 34 H 10.016978 2.606217 1.778850 0.000000 35 H 8.269226 3.059450 4.266823 4.749618 0.000000 36 H 9.998130 2.496746 4.716833 4.526855 1.776020 37 H 9.044972 2.473781 4.854942 4.877592 1.774120 38 H 8.742521 4.034330 2.601248 3.460971 3.493049 39 H 10.555998 4.319701 4.530221 4.581097 3.546426 40 H 13.958621 4.494195 6.149632 4.650788 6.437655 41 H 13.028856 5.806660 6.602041 6.115929 5.556290 42 H 11.842608 4.914950 3.580114 2.546624 6.846559 43 H 6.634818 5.143026 4.667066 5.398033 5.927129 44 H 11.047540 6.969085 4.766396 5.189974 7.122487 45 H 4.580813 6.844864 5.865845 7.050657 6.737489 46 H 4.596481 5.573976 4.588243 6.089815 3.781725 47 H 2.676233 8.956401 7.684951 9.113115 8.222554 48 H 2.676185 8.049023 6.780414 8.413842 6.059040 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.990474 4.822312 0.000000 39 H 3.172066 4.712610 2.411790 0.000000 40 H 4.930476 6.132240 6.056360 4.951074 0.000000 41 H 4.521866 6.288923 4.768182 2.498500 4.300606 42 H 6.420134 7.187041 4.508410 5.357723 4.702283 43 H 6.815462 5.592502 6.667487 8.347232 9.355083 44 H 7.266484 8.339002 3.662842 4.660629 7.154876 45 H 8.032701 6.783860 7.431874 9.306696 11.177761 46 H 5.499923 4.866866 4.470438 6.054673 9.518185 47 H 9.758757 8.563472 8.810096 10.753459 13.285547 48 H 7.825620 7.159751 6.524790 8.119466 11.945114 41 42 43 44 45 41 H 0.000000 42 H 6.242877 0.000000 43 H 10.485524 7.610378 0.000000 44 H 5.806684 4.167878 9.291126 0.000000 45 H 11.654237 9.146099 2.249347 10.006655 0.000000 46 H 8.509549 8.080282 4.798977 7.538839 4.298494 47 H 13.206994 11.060131 4.700282 11.197258 2.451451 48 H 10.551841 10.217366 6.348167 9.072733 4.959838 46 47 48 46 H 0.000000 47 H 4.957702 0.000000 48 H 2.478872 4.306758 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741427 0.0622863 0.0594940 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01054 -24.77489 -24.76526 -19.19436 -14.47622 Alpha occ. eigenvalues -- -14.41233 -14.38106 -14.37890 -14.37443 -10.31478 Alpha occ. eigenvalues -- -10.31100 -10.30088 -10.29079 -10.28831 -10.27084 Alpha occ. eigenvalues -- -10.26853 -10.26496 -10.26420 -10.26396 -10.25506 Alpha occ. eigenvalues -- -10.25016 -10.24336 -10.24224 -10.24145 -10.23727 Alpha occ. eigenvalues -- -10.23447 -10.23336 -10.23182 -10.23028 -10.22652 Alpha occ. eigenvalues -- -10.20320 -8.02699 -5.97339 -5.96974 -5.96715 Alpha occ. eigenvalues -- -1.26020 -1.25385 -1.12087 -1.05863 -0.99922 Alpha occ. eigenvalues -- -0.93844 -0.93394 -0.89921 -0.89800 -0.87586 Alpha occ. eigenvalues -- -0.84500 -0.82786 -0.81765 -0.79009 -0.78394 Alpha occ. eigenvalues -- -0.78206 -0.76344 -0.74638 -0.68969 -0.67436 Alpha occ. eigenvalues -- -0.65635 -0.65493 -0.65267 -0.64149 -0.62274 Alpha occ. eigenvalues -- -0.61556 -0.60353 -0.58101 -0.57461 -0.56138 Alpha occ. eigenvalues -- -0.55607 -0.55092 -0.53370 -0.53073 -0.51179 Alpha occ. eigenvalues -- -0.50822 -0.49827 -0.49119 -0.48805 -0.48017 Alpha occ. eigenvalues -- -0.47800 -0.47004 -0.46184 -0.45862 -0.45329 Alpha occ. eigenvalues -- -0.44969 -0.44638 -0.44406 -0.44181 -0.43691 Alpha occ. eigenvalues -- -0.42599 -0.41534 -0.41417 -0.40253 -0.39986 Alpha occ. eigenvalues -- -0.38841 -0.38625 -0.38225 -0.37806 -0.37451 Alpha occ. eigenvalues -- -0.37190 -0.37056 -0.36887 -0.36458 -0.35674 Alpha occ. eigenvalues -- -0.34707 -0.33633 -0.31560 -0.30913 -0.30459 Alpha occ. eigenvalues -- -0.30079 -0.29407 -0.28711 -0.28274 -0.28138 Alpha occ. eigenvalues -- -0.27320 -0.25870 -0.23831 Alpha virt. eigenvalues -- -0.06647 -0.03162 -0.01661 -0.01472 -0.00626 Alpha virt. eigenvalues -- -0.00248 0.01472 0.03091 0.03584 0.04283 Alpha virt. eigenvalues -- 0.08320 0.08906 0.10197 0.10750 0.10926 Alpha virt. eigenvalues -- 0.12591 0.13058 0.13126 0.13976 0.14674 Alpha virt. eigenvalues -- 0.14976 0.15253 0.15753 0.15887 0.16877 Alpha virt. eigenvalues -- 0.17306 0.17688 0.17810 0.18249 0.18591 Alpha virt. eigenvalues -- 0.19055 0.20048 0.20235 0.20964 0.21521 Alpha virt. eigenvalues -- 0.21903 0.22270 0.22889 0.23710 0.24404 Alpha virt. eigenvalues -- 0.25084 0.25502 0.26165 0.26873 0.27527 Alpha virt. eigenvalues -- 0.29015 0.30191 0.30226 0.31016 0.32310 Alpha virt. eigenvalues -- 0.33173 0.33558 0.34489 0.35452 0.36824 Alpha virt. eigenvalues -- 0.37723 0.38395 0.39050 0.40220 0.40580 Alpha virt. eigenvalues -- 0.43471 0.43806 0.44985 0.45358 0.48356 Alpha virt. eigenvalues -- 0.48868 0.50092 0.50444 0.51057 0.51915 Alpha virt. eigenvalues -- 0.52110 0.52757 0.52825 0.53403 0.54199 Alpha virt. eigenvalues -- 0.54406 0.54565 0.54903 0.55107 0.56322 Alpha virt. eigenvalues -- 0.57137 0.57447 0.57694 0.58467 0.58562 Alpha virt. eigenvalues -- 0.59014 0.59236 0.59427 0.59884 0.60325 Alpha virt. eigenvalues -- 0.60861 0.61195 0.62040 0.62229 0.62948 Alpha virt. eigenvalues -- 0.63727 0.64854 0.65058 0.65687 0.65791 Alpha virt. eigenvalues -- 0.65893 0.66081 0.66506 0.66645 0.67817 Alpha virt. eigenvalues -- 0.68735 0.70016 0.71217 0.71454 0.72682 Alpha virt. eigenvalues -- 0.72851 0.73950 0.74594 0.74882 0.76004 Alpha virt. eigenvalues -- 0.77049 0.77657 0.78405 0.78585 0.79138 Alpha virt. eigenvalues -- 0.79386 0.80059 0.80171 0.80831 0.80912 Alpha virt. eigenvalues -- 0.81982 0.82254 0.82852 0.83193 0.83934 Alpha virt. eigenvalues -- 0.84169 0.84415 0.84734 0.85826 0.86469 Alpha virt. eigenvalues -- 0.87137 0.87302 0.87955 0.88159 0.88798 Alpha virt. eigenvalues -- 0.89200 0.89883 0.90436 0.90795 0.91744 Alpha virt. eigenvalues -- 0.92670 0.93435 0.94345 0.95172 0.95531 Alpha virt. eigenvalues -- 0.95791 0.96177 0.97612 0.98129 0.99010 Alpha virt. eigenvalues -- 0.99481 1.00007 1.00635 1.01869 1.02821 Alpha virt. eigenvalues -- 1.03967 1.05039 1.05557 1.07362 1.09476 Alpha virt. eigenvalues -- 1.10590 1.11882 1.12856 1.13577 1.14187 Alpha virt. eigenvalues -- 1.15077 1.15844 1.16771 1.17303 1.17908 Alpha virt. eigenvalues -- 1.18709 1.19264 1.21120 1.22147 1.22203 Alpha virt. eigenvalues -- 1.22837 1.23292 1.25418 1.26248 1.27893 Alpha virt. eigenvalues -- 1.28267 1.28700 1.30341 1.30927 1.31371 Alpha virt. eigenvalues -- 1.32833 1.33420 1.34120 1.35062 1.35899 Alpha virt. eigenvalues -- 1.36255 1.37085 1.37281 1.37553 1.37794 Alpha virt. eigenvalues -- 1.38112 1.39081 1.39382 1.40167 1.41409 Alpha virt. eigenvalues -- 1.42790 1.43122 1.43583 1.44459 1.45509 Alpha virt. eigenvalues -- 1.46813 1.47437 1.48576 1.49327 1.49843 Alpha virt. eigenvalues -- 1.51466 1.51853 1.52009 1.53293 1.54346 Alpha virt. eigenvalues -- 1.56856 1.58278 1.60018 1.62518 1.63272 Alpha virt. eigenvalues -- 1.64633 1.65947 1.67969 1.68814 1.70533 Alpha virt. eigenvalues -- 1.71945 1.73431 1.74803 1.74992 1.75567 Alpha virt. eigenvalues -- 1.76327 1.76867 1.77199 1.78012 1.79742 Alpha virt. eigenvalues -- 1.80088 1.80494 1.80985 1.81457 1.81720 Alpha virt. eigenvalues -- 1.81929 1.83076 1.84771 1.85538 1.86107 Alpha virt. eigenvalues -- 1.87071 1.88298 1.89387 1.89994 1.90910 Alpha virt. eigenvalues -- 1.91534 1.91939 1.92423 1.92967 1.93320 Alpha virt. eigenvalues -- 1.93401 1.94077 1.95131 1.95768 1.96532 Alpha virt. eigenvalues -- 1.96594 1.97660 1.97970 1.98170 2.00090 Alpha virt. eigenvalues -- 2.00509 2.00917 2.02882 2.03756 2.05173 Alpha virt. eigenvalues -- 2.05251 2.06089 2.06256 2.06546 2.08228 Alpha virt. eigenvalues -- 2.08328 2.09822 2.10696 2.11500 2.12323 Alpha virt. eigenvalues -- 2.12556 2.12965 2.14409 2.15263 2.16314 Alpha virt. eigenvalues -- 2.17548 2.18341 2.19997 2.21326 2.22158 Alpha virt. eigenvalues -- 2.22860 2.24104 2.24584 2.26063 2.26159 Alpha virt. eigenvalues -- 2.26674 2.27408 2.27960 2.28435 2.29683 Alpha virt. eigenvalues -- 2.30034 2.30959 2.31068 2.32095 2.33333 Alpha virt. eigenvalues -- 2.34674 2.35167 2.36196 2.37136 2.38151 Alpha virt. eigenvalues -- 2.38799 2.40033 2.40097 2.40943 2.41325 Alpha virt. eigenvalues -- 2.42115 2.43933 2.45386 2.45793 2.47069 Alpha virt. eigenvalues -- 2.47963 2.49088 2.49253 2.50045 2.50358 Alpha virt. eigenvalues -- 2.50925 2.52796 2.53783 2.54405 2.55912 Alpha virt. eigenvalues -- 2.57131 2.57310 2.57997 2.58491 2.58902 Alpha virt. eigenvalues -- 2.59267 2.59382 2.60327 2.61239 2.61392 Alpha virt. eigenvalues -- 2.61766 2.64196 2.64775 2.65877 2.66391 Alpha virt. eigenvalues -- 2.68035 2.68397 2.68772 2.69156 2.70354 Alpha virt. eigenvalues -- 2.71990 2.73202 2.75253 2.76080 2.76437 Alpha virt. eigenvalues -- 2.77478 2.78734 2.79594 2.80633 2.82482 Alpha virt. eigenvalues -- 2.83424 2.83635 2.84464 2.87200 2.89053 Alpha virt. eigenvalues -- 2.90193 2.91623 2.91803 2.94211 2.94502 Alpha virt. eigenvalues -- 2.96759 2.98418 3.01674 3.04541 3.05566 Alpha virt. eigenvalues -- 3.06041 3.07310 3.09164 3.10946 3.13356 Alpha virt. eigenvalues -- 3.14315 3.18588 3.19208 3.20012 3.20364 Alpha virt. eigenvalues -- 3.24447 3.26314 3.27003 3.31367 3.32521 Alpha virt. eigenvalues -- 3.36286 3.37006 3.39651 3.40976 3.46208 Alpha virt. eigenvalues -- 3.47521 3.48315 3.48691 3.50574 3.52661 Alpha virt. eigenvalues -- 3.55047 3.56761 3.57780 3.78833 3.80009 Alpha virt. eigenvalues -- 3.84429 3.97551 4.03337 4.06575 4.07953 Alpha virt. eigenvalues -- 4.09315 4.11006 4.14880 4.15593 4.16435 Alpha virt. eigenvalues -- 4.18067 4.19617 4.23262 4.29389 4.32865 Alpha virt. eigenvalues -- 4.36737 4.37992 4.42193 4.43554 4.43952 Alpha virt. eigenvalues -- 4.44779 4.49134 4.53484 4.59937 4.64817 Alpha virt. eigenvalues -- 4.65083 4.76623 4.87501 4.91790 5.31888 Alpha virt. eigenvalues -- 5.71290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.334064 -0.000068 -0.000000 0.000010 0.000014 -0.083193 2 F -0.000068 9.098845 -0.000001 0.000014 -0.000386 -0.000000 3 F -0.000000 -0.000001 9.085833 0.000000 -0.000000 -0.000000 4 O 0.000010 0.000014 0.000000 8.235208 -0.005570 0.003553 5 N 0.000014 -0.000386 -0.000000 -0.005570 6.757819 0.000007 6 N -0.083193 -0.000000 -0.000000 0.003553 0.000007 6.906300 7 N -0.000001 -0.000002 -0.000000 -0.019437 0.257648 0.000003 8 N 0.000000 0.000001 -0.000000 -0.000018 -0.074955 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001939 0.001078 0.000000 0.223420 -0.035536 -0.003301 11 C -0.064569 -0.006689 -0.000000 -0.064250 0.003731 -0.062870 12 C 0.002541 -0.003804 -0.000000 -0.043952 0.227032 -0.003295 13 C -0.000194 -0.059150 0.000023 -0.055256 -0.008954 0.000028 14 C 0.003283 0.000091 -0.000000 -0.003084 -0.000080 -0.006214 15 C 0.294585 -0.000001 0.000000 -0.003286 0.000306 0.437448 16 C -0.000062 0.273274 0.003348 0.003075 -0.000205 -0.000001 17 C 0.000004 0.002957 0.003240 -0.007427 0.001095 0.000001 18 C -0.087349 0.000000 -0.000000 0.000319 -0.000004 0.428313 19 C -0.000001 -0.037032 -0.037132 -0.000052 -0.000045 0.000000 20 C -0.000000 -0.000017 -0.041055 0.000950 -0.000002 0.000000 21 C -0.000000 0.000022 0.000000 -0.000235 0.385573 -0.000000 22 C 0.317708 0.000000 0.000000 -0.000010 -0.000000 -0.112685 23 C -0.000000 0.002565 0.286440 -0.000016 0.000014 0.000000 24 C 0.003140 0.000000 -0.000000 0.000011 -0.000000 -0.066136 25 C 0.000000 -0.000000 0.000000 0.000313 -0.108005 -0.000000 26 C 0.000274 0.000000 0.000000 0.000000 0.000000 0.004916 27 C 0.000151 -0.000000 0.000000 -0.000044 0.000000 -0.008792 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000116 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000803 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000011 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001129 0.014502 0.000000 0.003167 -0.000011 0.003724 33 H -0.001631 0.000139 0.000000 -0.000411 -0.037241 0.001831 34 H 0.001222 0.012566 0.000000 0.003412 -0.033146 0.000137 35 H 0.000226 -0.000002 -0.000000 0.007518 -0.000002 0.007122 36 H -0.000181 0.000010 0.000000 -0.000330 -0.000001 0.000255 37 H 0.001096 -0.000000 0.000000 0.000185 0.000001 -0.000314 38 H 0.000012 0.000002 0.000000 0.285629 -0.008839 0.000027 39 H 0.000000 -0.000019 -0.000022 0.020403 0.000058 -0.000000 40 H 0.000000 -0.000444 -0.001611 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000970 0.000004 -0.000001 0.000000 42 H -0.000000 0.000218 0.000000 0.000001 -0.040218 -0.000000 43 H -0.029094 0.000000 -0.000000 -0.000000 0.000000 0.003882 44 H 0.000000 -0.000000 0.000000 0.000006 0.004920 -0.000000 45 H -0.000023 0.000000 0.000000 0.000000 -0.000000 0.000013 46 H 0.000125 -0.000000 -0.000000 0.000194 -0.000000 0.017687 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000001 0.000000 -0.000000 -0.001939 -0.064569 0.002541 2 F -0.000002 0.000001 0.000000 0.001078 -0.006689 -0.003804 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.019437 -0.000018 -0.000000 0.223420 -0.064250 -0.043952 5 N 0.257648 -0.074955 0.000000 -0.035536 0.003731 0.227032 6 N 0.000003 0.000000 -0.000000 -0.003301 -0.062870 -0.003295 7 N 6.843644 -0.063971 0.000000 -0.000272 -0.000014 -0.056798 8 N -0.063971 6.765457 0.000000 -0.000184 0.000001 0.005310 9 N 0.000000 0.000000 6.748276 -0.000000 0.000000 0.000000 10 C -0.000272 -0.000184 -0.000000 4.954638 0.346513 0.335925 11 C -0.000014 0.000001 0.000000 0.346513 5.158731 -0.054205 12 C -0.056798 0.005310 0.000000 0.335925 -0.054205 5.067789 13 C -0.001134 -0.000349 0.000000 0.280392 -0.066397 -0.069280 14 C -0.000001 -0.000000 -0.000000 -0.045344 0.354070 0.005285 15 C -0.000021 -0.000000 0.000000 -0.039280 0.320834 -0.008019 16 C -0.000031 -0.000040 0.000000 -0.050620 -0.000402 -0.004444 17 C 0.000772 -0.000085 -0.000000 -0.041474 -0.002835 0.003242 18 C 0.000000 -0.000000 -0.000000 0.000250 0.004594 -0.000075 19 C 0.000001 -0.000001 0.000000 0.005173 0.000030 -0.000179 20 C -0.000040 0.000004 0.000000 0.005732 -0.000059 -0.000094 21 C -0.105046 0.500520 0.000000 -0.000866 -0.000033 -0.037082 22 C 0.000000 -0.000000 -0.000000 0.000029 0.002690 -0.000188 23 C 0.000002 -0.000000 0.000000 -0.000120 0.000001 0.000008 24 C -0.000000 0.000000 0.000013 -0.000003 -0.000071 0.000011 25 C 0.455746 0.454400 -0.000000 0.000426 0.000010 0.008774 26 C 0.000000 0.000000 -0.000092 -0.000000 0.000003 0.000000 27 C -0.000000 -0.000000 -0.000091 -0.000002 -0.000021 -0.000000 28 C 0.000000 -0.000000 -0.000060 -0.000000 -0.000000 -0.000000 29 C 0.000000 -0.000000 -0.000049 0.000000 -0.000000 -0.000000 30 C -0.000000 0.000000 -0.101566 0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.893851 0.000000 0.000000 0.000000 32 H 0.000006 0.000000 -0.000000 -0.034081 0.382480 -0.004576 33 H 0.000276 -0.000191 -0.000000 -0.037995 -0.009626 0.379760 34 H 0.003831 0.000224 0.000000 -0.025987 -0.002139 0.370377 35 H 0.000001 0.000000 -0.000000 -0.007633 -0.032742 0.000205 36 H 0.000000 -0.000000 0.000000 -0.006998 -0.032224 0.000077 37 H 0.000000 0.000000 0.000000 0.004677 -0.031295 -0.000063 38 H 0.058061 0.000342 -0.000000 -0.028644 0.006126 -0.008699 39 H 0.000071 -0.000001 -0.000000 -0.012784 -0.000003 0.000533 40 H 0.000000 0.000000 0.000000 -0.000078 0.000002 0.000001 41 H -0.000001 0.000000 0.000000 -0.000090 0.000001 0.000001 42 H 0.002802 -0.029033 0.000000 -0.000024 0.000007 0.001496 43 H 0.000000 -0.000000 0.000000 0.000001 -0.000032 0.000000 44 H -0.046823 -0.039796 -0.000000 0.000002 0.000000 -0.000126 45 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 -0.000000 0.000002 -0.000061 -0.000000 47 H -0.000000 -0.000000 0.000528 -0.000000 0.000000 -0.000000 48 H -0.000000 -0.000000 0.000521 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 S -0.000194 0.003283 0.294585 -0.000062 0.000004 -0.087349 2 F -0.059150 0.000091 -0.000001 0.273274 0.002957 0.000000 3 F 0.000023 -0.000000 0.000000 0.003348 0.003240 -0.000000 4 O -0.055256 -0.003084 -0.003286 0.003075 -0.007427 0.000319 5 N -0.008954 -0.000080 0.000306 -0.000205 0.001095 -0.000004 6 N 0.000028 -0.006214 0.437448 -0.000001 0.000001 0.428313 7 N -0.001134 -0.000001 -0.000021 -0.000031 0.000772 0.000000 8 N -0.000349 -0.000000 -0.000000 -0.000040 -0.000085 -0.000000 9 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C 0.280392 -0.045344 -0.039280 -0.050620 -0.041474 0.000250 11 C -0.066397 0.354070 0.320834 -0.000402 -0.002835 0.004594 12 C -0.069280 0.005285 -0.008019 -0.004444 0.003242 -0.000075 13 C 5.234163 -0.010950 0.005551 0.427614 0.507183 0.000011 14 C -0.010950 5.014988 -0.054918 -0.000856 0.000214 0.000221 15 C 0.005551 -0.054918 5.163187 0.000164 -0.000147 -0.062355 16 C 0.427614 -0.000856 0.000164 4.641235 -0.017351 -0.000000 17 C 0.507183 0.000214 -0.000147 -0.017351 4.964369 -0.000000 18 C 0.000011 0.000221 -0.062355 -0.000000 -0.000000 4.715814 19 C -0.076987 -0.000040 -0.000001 0.444067 -0.033635 0.000000 20 C -0.044550 -0.000048 0.000002 -0.031740 0.446169 -0.000000 21 C 0.002713 0.000000 -0.000006 0.001841 0.000003 -0.000000 22 C -0.000001 -0.000051 -0.068276 0.000000 -0.000000 0.498431 23 C -0.025930 0.000016 0.000000 -0.005611 -0.014996 0.000000 24 C -0.000000 -0.000003 0.014114 0.000000 -0.000000 0.346832 25 C 0.000274 -0.000000 0.000000 -0.000003 0.000382 -0.000000 26 C 0.000000 -0.000000 -0.000072 0.000000 -0.000000 -0.047082 27 C -0.000000 -0.000010 -0.000181 0.000000 0.000000 -0.042258 28 C -0.000000 -0.000000 0.000003 0.000000 0.000000 0.006462 29 C -0.000000 -0.000000 -0.000025 0.000000 0.000000 0.006978 30 C 0.000000 0.000000 0.000001 -0.000000 -0.000000 0.000571 31 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000001 32 H -0.009357 -0.033627 -0.036080 0.000028 0.000239 -0.000085 33 H 0.006200 -0.000100 0.005041 0.000143 -0.000085 0.000936 34 H -0.005229 -0.000067 0.000554 0.000627 -0.000444 -0.000006 35 H -0.000278 0.390839 -0.009771 -0.000020 0.000380 0.000068 36 H 0.007868 0.382019 0.005927 0.000593 0.001386 -0.000002 37 H 0.000020 0.385996 -0.002481 0.000046 0.000006 -0.000067 38 H -0.000254 -0.000023 0.000004 0.000019 0.000507 -0.000000 39 H -0.037842 0.000344 -0.000023 0.004884 0.370617 -0.000000 40 H 0.004951 0.000000 -0.000000 -0.029032 -0.000152 -0.000000 41 H 0.003515 -0.000001 -0.000000 0.000273 -0.030164 -0.000000 42 H 0.000058 -0.000000 0.000000 0.000123 0.000002 -0.000000 43 H -0.000000 0.000001 0.002424 -0.000000 0.000000 -0.005011 44 H 0.000003 0.000000 -0.000000 -0.000000 0.000009 0.000000 45 H 0.000000 0.000000 0.000001 -0.000000 -0.000000 -0.010497 46 H 0.000000 0.000011 -0.000428 -0.000000 0.000000 -0.010851 47 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000163 48 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000155 19 20 21 22 23 24 1 S -0.000001 -0.000000 -0.000000 0.317708 -0.000000 0.003140 2 F -0.037032 -0.000017 0.000022 0.000000 0.002565 0.000000 3 F -0.037132 -0.041055 0.000000 0.000000 0.286440 -0.000000 4 O -0.000052 0.000950 -0.000235 -0.000010 -0.000016 0.000011 5 N -0.000045 -0.000002 0.385573 -0.000000 0.000014 -0.000000 6 N 0.000000 0.000000 -0.000000 -0.112685 0.000000 -0.066136 7 N 0.000001 -0.000040 -0.105046 0.000000 0.000002 -0.000000 8 N -0.000001 0.000004 0.500520 -0.000000 -0.000000 0.000000 9 N 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000013 10 C 0.005173 0.005732 -0.000866 0.000029 -0.000120 -0.000003 11 C 0.000030 -0.000059 -0.000033 0.002690 0.000001 -0.000071 12 C -0.000179 -0.000094 -0.037082 -0.000188 0.000008 0.000011 13 C -0.076987 -0.044550 0.002713 -0.000001 -0.025930 -0.000000 14 C -0.000040 -0.000048 0.000000 -0.000051 0.000016 -0.000003 15 C -0.000001 0.000002 -0.000006 -0.068276 0.000000 0.014114 16 C 0.444067 -0.031740 0.001841 0.000000 -0.005611 0.000000 17 C -0.033635 0.446169 0.000003 -0.000000 -0.014996 -0.000000 18 C 0.000000 -0.000000 -0.000000 0.498431 0.000000 0.346832 19 C 5.238206 -0.085979 -0.000014 0.000000 0.455552 0.000000 20 C -0.085979 5.087147 0.000011 0.000000 0.503943 -0.000000 21 C -0.000014 0.000011 4.701650 0.000000 -0.000024 -0.000000 22 C 0.000000 0.000000 0.000000 5.467222 -0.000000 -0.073648 23 C 0.455552 0.503943 -0.000024 -0.000000 4.498672 -0.000000 24 C 0.000000 -0.000000 -0.000000 -0.073648 -0.000000 4.848672 25 C -0.000002 -0.000011 -0.126124 0.000000 -0.000001 0.000000 26 C 0.000000 -0.000000 0.000000 -0.019768 0.000000 0.540940 27 C -0.000000 0.000000 0.000000 0.012320 -0.000000 0.489673 28 C 0.000000 0.000000 0.000000 0.000092 -0.000000 -0.029060 29 C -0.000000 0.000000 0.000000 -0.000219 0.000000 -0.033258 30 C 0.000000 -0.000000 -0.000000 0.000003 0.000000 -0.021947 31 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.001102 32 H 0.000098 0.000024 -0.000002 0.000093 -0.000021 0.000003 33 H 0.000002 0.000001 0.001543 -0.000114 -0.000000 -0.000024 34 H 0.000275 0.000005 -0.002286 -0.000030 -0.000009 0.000000 35 H 0.000002 0.000001 -0.000000 0.000030 -0.000000 -0.000026 36 H -0.000136 -0.000026 0.000000 0.000002 -0.000004 -0.000000 37 H -0.000001 0.000002 0.000000 -0.000063 -0.000000 0.000001 38 H 0.000006 -0.000051 0.001254 0.000001 -0.000004 -0.000001 39 H 0.000150 -0.028025 -0.000000 0.000000 0.002886 -0.000000 40 H 0.363642 0.005160 0.000001 0.000000 -0.029032 -0.000000 41 H 0.005310 0.374172 -0.000000 0.000000 -0.034971 -0.000000 42 H -0.000008 0.000002 0.393180 -0.000000 -0.000002 -0.000000 43 H -0.000000 -0.000000 -0.000000 0.363451 0.000000 -0.005906 44 H 0.000000 0.000000 0.005846 -0.000000 -0.000000 0.000000 45 H -0.000000 -0.000000 -0.000000 0.004467 0.000000 -0.033610 46 H 0.000000 -0.000000 -0.000000 0.000672 0.000000 -0.040785 47 H -0.000000 0.000000 -0.000000 0.000005 0.000000 0.002595 48 H -0.000000 0.000000 0.000000 0.000001 -0.000000 0.002823 25 26 27 28 29 30 1 S 0.000000 0.000274 0.000151 0.000001 0.000019 -0.000001 2 F -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000313 0.000000 -0.000044 -0.000000 -0.000000 0.000000 5 N -0.108005 0.000000 0.000000 0.000000 0.000000 -0.000000 6 N -0.000000 0.004916 -0.008792 -0.000116 0.000803 -0.000011 7 N 0.455746 0.000000 -0.000000 0.000000 0.000000 -0.000000 8 N 0.454400 0.000000 -0.000000 -0.000000 -0.000000 0.000000 9 N -0.000000 -0.000092 -0.000091 -0.000060 -0.000049 -0.101566 10 C 0.000426 -0.000000 -0.000002 -0.000000 0.000000 0.000000 11 C 0.000010 0.000003 -0.000021 -0.000000 -0.000000 0.000000 12 C 0.008774 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 13 C 0.000274 0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 C -0.000000 -0.000000 -0.000010 -0.000000 -0.000000 0.000000 15 C 0.000000 -0.000072 -0.000181 0.000003 -0.000025 0.000001 16 C -0.000003 0.000000 0.000000 0.000000 0.000000 -0.000000 17 C 0.000382 -0.000000 0.000000 0.000000 0.000000 -0.000000 18 C -0.000000 -0.047082 -0.042258 0.006462 0.006978 0.000571 19 C -0.000002 0.000000 -0.000000 0.000000 -0.000000 0.000000 20 C -0.000011 -0.000000 0.000000 0.000000 0.000000 -0.000000 21 C -0.126124 0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000000 -0.019768 0.012320 0.000092 -0.000219 0.000003 23 C -0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000000 24 C 0.000000 0.540940 0.489673 -0.029060 -0.033258 -0.021947 25 C 4.695076 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 26 C -0.000000 4.964274 -0.066221 0.511082 -0.046952 -0.041994 27 C -0.000000 -0.066221 5.006096 -0.046045 0.485235 -0.039285 28 C -0.000000 0.511082 -0.046045 4.864043 -0.031356 0.531740 29 C -0.000000 -0.046952 0.485235 -0.031356 4.891284 0.529200 30 C -0.000000 -0.041994 -0.039285 0.531740 0.529200 4.933431 31 C 0.000000 0.004966 0.004653 -0.040795 -0.041163 0.245159 32 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000172 -0.000001 -0.000001 -0.000000 0.000000 0.000000 34 H -0.000261 0.000000 0.000000 0.000000 -0.000000 -0.000000 35 H -0.000000 -0.000000 -0.000018 -0.000000 0.000001 0.000000 36 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 37 H -0.000000 -0.000000 0.000001 0.000000 -0.000000 -0.000000 38 H -0.000441 -0.000000 -0.000000 -0.000000 0.000000 0.000000 39 H 0.000014 -0.000000 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 0.005442 0.000000 0.000000 0.000000 0.000000 -0.000000 43 H 0.000000 0.002375 -0.000188 0.000085 0.000002 0.000000 44 H 0.404182 -0.000000 0.000000 0.000000 -0.000000 -0.000000 45 H 0.000000 0.374398 0.004492 -0.032319 0.000493 0.003398 46 H -0.000000 0.004459 0.376443 0.000434 -0.033892 0.003583 47 H 0.000000 -0.027392 0.000533 0.380040 0.003744 -0.039390 48 H 0.000000 0.000459 -0.027739 0.003827 0.380672 -0.040264 31 32 33 34 35 36 1 S -0.000000 -0.001129 -0.001631 0.001222 0.000226 -0.000181 2 F 0.000000 0.014502 0.000139 0.012566 -0.000002 0.000010 3 F 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.000000 0.003167 -0.000411 0.003412 0.007518 -0.000330 5 N -0.000000 -0.000011 -0.037241 -0.033146 -0.000002 -0.000001 6 N -0.000000 0.003724 0.001831 0.000137 0.007122 0.000255 7 N -0.000000 0.000006 0.000276 0.003831 0.000001 0.000000 8 N -0.000000 0.000000 -0.000191 0.000224 0.000000 -0.000000 9 N 0.893851 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000000 -0.034081 -0.037995 -0.025987 -0.007633 -0.006998 11 C 0.000000 0.382480 -0.009626 -0.002139 -0.032742 -0.032224 12 C 0.000000 -0.004576 0.379760 0.370377 0.000205 0.000077 13 C 0.000000 -0.009357 0.006200 -0.005229 -0.000278 0.007868 14 C -0.000000 -0.033627 -0.000100 -0.000067 0.390839 0.382019 15 C 0.000000 -0.036080 0.005041 0.000554 -0.009771 0.005927 16 C 0.000000 0.000028 0.000143 0.000627 -0.000020 0.000593 17 C -0.000000 0.000239 -0.000085 -0.000444 0.000380 0.001386 18 C -0.000001 -0.000085 0.000936 -0.000006 0.000068 -0.000002 19 C 0.000000 0.000098 0.000002 0.000275 0.000002 -0.000136 20 C -0.000000 0.000024 0.000001 0.000005 0.000001 -0.000026 21 C -0.000000 -0.000002 0.001543 -0.002286 -0.000000 0.000000 22 C -0.000000 0.000093 -0.000114 -0.000030 0.000030 0.000002 23 C 0.000000 -0.000021 -0.000000 -0.000009 -0.000000 -0.000004 24 C 0.001102 0.000003 -0.000024 0.000000 -0.000026 -0.000000 25 C 0.000000 0.000000 0.000172 -0.000261 -0.000000 -0.000000 26 C 0.004966 -0.000000 -0.000001 0.000000 -0.000000 0.000000 27 C 0.004653 0.000000 -0.000001 0.000000 -0.000018 0.000000 28 C -0.040795 0.000000 -0.000000 0.000000 -0.000000 0.000000 29 C -0.041163 0.000000 0.000000 -0.000000 0.000001 0.000000 30 C 0.245159 0.000000 0.000000 -0.000000 0.000000 -0.000000 31 C 4.662175 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000000 0.550926 0.000279 0.001852 0.004394 -0.002890 33 H -0.000000 0.000279 0.513298 -0.020594 0.000015 -0.000001 34 H -0.000000 0.001852 -0.020594 0.507999 -0.000001 -0.000002 35 H -0.000000 0.004394 0.000015 -0.000001 0.532312 -0.025831 36 H -0.000000 -0.002890 -0.000001 -0.000002 -0.025831 0.551952 37 H 0.000000 -0.004333 -0.000001 -0.000007 -0.027192 -0.026546 38 H 0.000000 -0.000180 0.000403 0.000098 -0.000146 -0.000048 39 H 0.000000 -0.000020 -0.000019 -0.000040 0.000040 0.000005 40 H 0.000000 0.000004 -0.000000 -0.000000 0.000000 -0.000001 41 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000003 42 H 0.000000 -0.000003 -0.000044 0.001538 -0.000000 -0.000000 43 H 0.000000 -0.000003 -0.000006 0.000000 -0.000000 -0.000000 44 H 0.000000 -0.000000 -0.000003 0.000004 -0.000000 -0.000000 45 H -0.000198 0.000000 -0.000000 0.000000 0.000000 -0.000000 46 H -0.000183 0.000000 0.000010 -0.000000 0.000195 -0.000000 47 H -0.005261 -0.000000 0.000000 -0.000000 0.000000 0.000000 48 H -0.005425 -0.000000 -0.000000 0.000000 -0.000000 0.000000 37 38 39 40 41 42 1 S 0.001096 0.000012 0.000000 0.000000 0.000000 -0.000000 2 F -0.000000 0.000002 -0.000019 -0.000444 0.000001 0.000218 3 F 0.000000 0.000000 -0.000022 -0.001611 -0.000970 0.000000 4 O 0.000185 0.285629 0.020403 0.000000 0.000004 0.000001 5 N 0.000001 -0.008839 0.000058 0.000000 -0.000001 -0.040218 6 N -0.000314 0.000027 -0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.058061 0.000071 0.000000 -0.000001 0.002802 8 N 0.000000 0.000342 -0.000001 0.000000 0.000000 -0.029033 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004677 -0.028644 -0.012784 -0.000078 -0.000090 -0.000024 11 C -0.031295 0.006126 -0.000003 0.000002 0.000001 0.000007 12 C -0.000063 -0.008699 0.000533 0.000001 0.000001 0.001496 13 C 0.000020 -0.000254 -0.037842 0.004951 0.003515 0.000058 14 C 0.385996 -0.000023 0.000344 0.000000 -0.000001 -0.000000 15 C -0.002481 0.000004 -0.000023 -0.000000 -0.000000 0.000000 16 C 0.000046 0.000019 0.004884 -0.029032 0.000273 0.000123 17 C 0.000006 0.000507 0.370617 -0.000152 -0.030164 0.000002 18 C -0.000067 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000150 0.363642 0.005310 -0.000008 20 C 0.000002 -0.000051 -0.028025 0.005160 0.374172 0.000002 21 C 0.000000 0.001254 -0.000000 0.000001 -0.000000 0.393180 22 C -0.000063 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.002886 -0.029032 -0.034971 -0.000002 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000441 0.000014 -0.000000 0.000000 0.005442 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 -0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H -0.004333 -0.000180 -0.000020 0.000004 0.000000 -0.000003 33 H -0.000001 0.000403 -0.000019 -0.000000 -0.000000 -0.000044 34 H -0.000007 0.000098 -0.000040 -0.000000 0.000000 0.001538 35 H -0.027192 -0.000146 0.000040 0.000000 -0.000000 -0.000000 36 H -0.026546 -0.000048 0.000005 -0.000001 -0.000003 -0.000000 37 H 0.553913 0.000004 0.000007 -0.000000 0.000000 0.000000 38 H 0.000004 0.343780 -0.000187 -0.000000 0.000001 -0.000019 39 H 0.000007 -0.000187 0.521701 0.000010 -0.004334 0.000000 40 H -0.000000 -0.000000 0.000010 0.506579 -0.000108 0.000002 41 H 0.000000 0.000001 -0.004334 -0.000108 0.520869 -0.000000 42 H 0.000000 -0.000019 0.000000 0.000002 -0.000000 0.463445 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000031 -0.000002 -0.000000 -0.000000 -0.000097 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000002 0.000003 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.029094 0.000000 -0.000023 0.000125 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000006 0.000000 0.000194 -0.000000 -0.000000 5 N 0.000000 0.004920 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003882 -0.000000 0.000013 0.017687 0.000001 -0.000003 7 N 0.000000 -0.046823 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.039796 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000528 0.000521 10 C 0.000001 0.000002 0.000000 0.000002 -0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000061 0.000000 0.000000 12 C 0.000000 -0.000126 0.000000 -0.000000 -0.000000 -0.000000 13 C -0.000000 0.000003 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000011 -0.000000 -0.000000 15 C 0.002424 -0.000000 0.000001 -0.000428 -0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000009 -0.000000 0.000000 0.000000 0.000000 18 C -0.005011 0.000000 -0.010497 -0.010851 -0.000163 -0.000155 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005846 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.363451 -0.000000 0.004467 0.000672 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005906 0.000000 -0.033610 -0.040785 0.002595 0.002823 25 C 0.000000 0.404182 0.000000 -0.000000 0.000000 0.000000 26 C 0.002375 -0.000000 0.374398 0.004459 -0.027392 0.000459 27 C -0.000188 0.000000 0.004492 0.376443 0.000533 -0.027739 28 C 0.000085 0.000000 -0.032319 0.000434 0.380040 0.003827 29 C 0.000002 -0.000000 0.000493 -0.033892 0.003744 0.380672 30 C 0.000000 -0.000000 0.003398 0.003583 -0.039390 -0.040264 31 C 0.000000 0.000000 -0.000198 -0.000183 -0.005261 -0.005425 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000003 -0.000000 0.000010 0.000000 -0.000000 34 H 0.000000 0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000195 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000002 -0.000000 0.000000 38 H 0.000000 -0.000031 -0.000000 0.000003 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000097 -0.000000 -0.000000 0.000000 0.000000 43 H 0.460989 -0.000000 0.002289 -0.000009 -0.000001 0.000000 44 H -0.000000 0.495025 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.002289 -0.000000 0.530974 -0.000129 -0.004215 0.000014 46 H -0.000009 -0.000000 -0.000129 0.520453 0.000014 -0.004220 47 H -0.000001 -0.000000 -0.004215 0.000014 0.515500 -0.000128 48 H 0.000000 0.000000 0.000014 -0.004220 -0.000128 0.517230 Mulliken charges: 1 1 S 0.310961 2 F -0.298668 3 F -0.298095 4 O -0.584015 5 N -0.285017 6 N -0.469120 7 N -0.329271 8 N -0.517636 9 N -0.541331 10 C 0.214998 11 C -0.149287 12 C -0.113490 13 C -0.008475 14 C -0.381960 15 C 0.035225 16 C 0.339064 17 C -0.153981 18 C 0.256163 19 C -0.241272 20 C -0.191629 21 C 0.277561 22 C -0.392163 23 C 0.360643 24 C 0.054551 25 C 0.209638 26 C -0.158571 27 C -0.148701 28 C -0.118057 29 C -0.111517 30 C 0.037372 31 C 0.281121 32 H 0.164578 33 H 0.198038 34 H 0.185528 35 H 0.160313 36 H 0.145130 37 H 0.146408 38 H 0.351289 39 H 0.161600 40 H 0.180107 41 H 0.166493 42 H 0.201131 43 H 0.204752 44 H 0.176881 45 H 0.160454 46 H 0.166275 47 H 0.173593 48 H 0.172388 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.310961 2 F -0.298668 3 F -0.298095 4 O -0.232726 5 N -0.285017 6 N -0.469120 7 N -0.329271 8 N -0.517636 9 N -0.541331 10 C 0.214998 11 C 0.015291 12 C 0.270076 13 C -0.008475 14 C 0.069892 15 C 0.035225 16 C 0.339064 17 C 0.007619 18 C 0.256163 19 C -0.061165 20 C -0.025135 21 C 0.478693 22 C -0.187411 23 C 0.360643 24 C 0.054551 25 C 0.386519 26 C 0.001883 27 C 0.017574 28 C 0.055535 29 C 0.060871 30 C 0.037372 31 C 0.281121 Electronic spatial extent (au): = 17456.6341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4734 Y= -3.3402 Z= 5.6104 Tot= 8.5201 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.7774 YY= -190.2816 ZZ= -164.6659 XY= -4.4153 XZ= 26.1416 YZ= -5.9872 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5358 YY= 11.9600 ZZ= 37.5758 XY= -4.4153 XZ= 26.1416 YZ= -5.9872 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -636.1418 YYY= 9.0064 ZZZ= -34.2557 XYY= 11.5417 XXY= -136.5394 XXZ= 231.8354 XZZ= -26.5522 YZZ= 14.8761 YYZ= -36.9409 XYZ= 27.0728 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25760.1745 YYYY= -2995.5414 ZZZZ= -1930.6880 XXXY= -643.4662 XXXZ= 1713.0112 YYYX= 378.1147 YYYZ= 12.5585 ZZZX= 48.5885 ZZZY= 126.9093 XXYY= -3898.0281 XXZZ= -3373.0066 YYZZ= -815.1484 XXYZ= 86.5019 YYXZ= 61.6009 ZZXY= -46.0541 N-N= 3.090252016178D+03 E-N=-1.038047949702D+04 KE= 1.781230290019D+03 When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Thu Jun 8 22:55:57 2023. Job cpu time: 1 days 16 hours 41 minutes 21.1 seconds. Elapsed time: 0 days 10 hours 11 minutes 2.5 seconds. File lengths (MBytes): RWF= 401 Int= 0 D2E= 0 Chk= 29 Scr= 1